RESIDUE 001 87 CONECT C01 3 C02 C06 C10 CONECT C02 3 C01 C03 1H02 CONECT C03 3 C02 C04 O03 CONECT C04 3 C03 C05 O04 CONECT C05 3 C04 C06 O05 CONECT C06 3 C01 C05 1H06 CONECT O03 2 C03 C07 CONECT C07 4 O03 1H07 2H07 3H07 CONECT O04 2 C04 C08 CONECT C08 4 O04 1H08 2H08 3H08 CONECT O05 2 C05 C09 CONECT C09 4 O05 1H09 2H09 3H09 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 N12 C15 C17 1H16 CONECT C17 3 C16 O17 O18 CONECT O17 1 C17 CONECT O18 2 C17 C18 CONECT C18 4 O18 C19 C27 1H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 3 C21 C23 C26 CONECT C23 3 C22 N23 1H23 CONECT N23 2 C23 C24 CONECT C24 3 N23 C25 1H24 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C22 C25 1H26 CONECT C27 4 C18 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 3 C29 C31 C35 CONECT C31 3 C30 C32 1H31 CONECT C32 3 C31 C33 1H32 CONECT C33 3 C32 C34 1H33 CONECT C34 3 C33 C35 1H34 CONECT C35 3 C30 C34 1H35 CONECT 1H35 1 C35 CONECT 1H34 1 C34 CONECT 1H33 1 C33 CONECT 1H32 1 C32 CONECT 1H31 1 C31 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H06 1 C06 CONECT 1H02 1 C02 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT 3H09 1 C09 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 3H08 1 C08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT 3H07 1 C07 CONECT 1H16 1 C16 END HET 001 87 HETSYN 001 FKB-001 HETNAM 001 1-[2,2-DIFLUORO-2-(3,4,5-TRIMETHOXY-PHENYL)-ACETYL]- HETNAM 2 001 PIPERIDINE-2-CARBOXYLIC ACID 4-PHENYL-1-(3-PYRIDIN-3- HETNAM 3 001 YL-PROPYL)-BUTYL ESTER FORMUL 001 C35 H42 N2 O6 F2 RESIDUE 002 67 CONECT C1 4 C2 N3 C6 H1 CONECT C2 4 C1 C3 C12 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 3 N3 O4 C22 CONECT C6 3 C1 O6 N2 CONECT C7 4 N2 C8 C11 H7 CONECT C8 4 C7 C13 1H8 2H8 CONECT C9 3 C10 O3 N1 CONECT C10 4 C9 C22 1H10 2H10 CONECT C11 3 C7 O1 O5 CONECT C12 4 C2 1H12 2H12 3H12 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 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 CONECT N1 3 C9 O2 HN1 CONECT O3 1 C9 CONECT C22 4 C5 C10 C23 H22 CONECT C23 4 C22 C14 1H23 2H23 CONECT O4 1 C5 CONECT N2 3 C6 C7 HN2 CONECT O5 2 C11 HO5 CONECT C14 3 C23 C19 C15 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT H22 1 C22 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HN1 1 N1 CONECT HO2 1 O2 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H13 1 C13 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT HO5 1 O5 END HET 002 67 HETNAM 002 N-[(2R)-2-BENZYL-4-(HYDROXYAMINO)-4-OXOBUTANOYL]-L- HETNAM 2 002 ISOLEUCYL-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 1H7C 2H7C CONECT C8 4 C7 C10 C9 H8 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9C 2H9C 3H9C CONECT C4 3 N3 N16 C5 CONECT N16 2 C4 N15 CONECT N15 3 N16 C23 C14 CONECT C23 4 N15 C24 1H23 2H23 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 1H12 2H12 3H12 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H23 1 C23 CONECT 2H23 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET 003 58 HETNAM 003 5-METHYL-7-(2-METHYLPROPYL)-2-(NAPHTHALEN-1-YLMETHYL)- HETNAM 2 003 3-PYRIDIN-4-YL-2H-PYRAZOLO[3,4-D]PYRIMIDINE-4,6(5H,7H) HETNAM 3 003 -DIONE FORMUL 003 C26 H25 N5 O2 RESIDUE 007 30 CONECT C1 4 C2 C3 1H1C 2H1C CONECT C2 4 C1 C4 1H2C 2H2C CONECT C3 4 C1 C5 C6 C12 CONECT C4 4 C2 C5 1H4C 2H4C CONECT C5 4 C3 C4 1H5C 2H5C 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 1H12 2H12 CONECT N13 3 C12 1H13 2H13 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 N13 CONECT 2H13 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 1H8C 2H8C CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 1H10 2H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 3 C11 O13 N14 CONECT O13 1 C12 CONECT N14 3 C12 C19 C15 CONECT C19 4 N14 C18 1H19 2H19 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 1H16 2H16 CONECT C15 4 N14 C16 C24 H15 CONECT C24 3 C15 O25 N26 CONECT O25 1 C24 CONECT N26 3 C24 1H26 2H26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H15 1 C15 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H26 1 N26 CONECT 2H26 1 N26 END HET 008 48 HETNAM 008 (S)-2-[(R)-3-AMINO-4-(2-FLUORO-PHENYL)-BUTYRYL]-1,2,3, HETNAM 2 008 4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID AMIDE FORMUL 008 C20 H22 N3 O2 F1 RESIDUE 017 75 CONECT N1 31H1 2H1 C2 CONECT C2 3 N1 C3 C7 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 S8 CONECT C6 3 C5 H6 C7 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 1H12 2H12 C13 CONECT C13 4 C12 H13 C14 C15 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 N11 1H16 2H16 C17 CONECT C17 4 C16 H17 O18 C19 CONECT O18 2 C17 H18 CONECT C19 4 C17 H19 N20 C32 CONECT N20 3 C19 H20 C21 CONECT C21 3 N20 O22 O23 CONECT O22 1 C21 CONECT O23 2 C21 C24 CONECT C24 4 O23 H24 C25 C31 CONECT C25 4 C24 1H25 2H25 O26 CONECT O26 2 C25 C27 CONECT C27 4 O26 H27 O28 C31 CONECT O28 2 C27 C29 CONECT C29 4 O28 1H29 2H29 C30 CONECT C30 4 C29 1H30 2H30 C31 CONECT C31 4 C24 C27 C30 H31 CONECT C32 4 C19 1H32 2H32 C38 CONECT C33 3 H33 C34 C38 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 H36 C37 CONECT C37 3 C36 H37 C38 CONECT C38 3 C32 C33 C37 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H18 1 O18 CONECT H19 1 C19 CONECT H20 1 N20 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 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 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- HETNAM 3 017 HYDROXYPROPYLCARBAMATE FORMUL 017 C27 H37 N3 O7 S1 RESIDUE 033 59 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C11 C4 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 1H8 2H8 3H8 CONECT C9 4 C7 1H9 2H9 3H9 CONECT C11 3 C3 C12 H11 CONECT C12 3 C11 C14 O13 CONECT O13 2 C4 C12 CONECT C14 3 C12 N15 O17 CONECT N15 3 C14 C16 H15 CONECT C16 3 N15 C22 C18 CONECT O17 1 C14 CONECT C18 3 C16 C19 H18 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C27 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C16 C21 H22 CONECT C27 3 C20 C32 C28 CONECT C28 3 C27 C29 H28 CONECT C29 3 C28 C30 H29 CONECT C30 3 C29 S37 C31 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H41 1 C41 CONECT H38 1 N38 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H15 1 N15 CONECT H11 1 C11 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H50 1 O50 END HET 033 59 HETSYN 033 WAY033 HETNAM 033 N-({4'-[(1-BENZOFURAN-2-YLCARBONYL)AMINO]-1,1'- HETNAM 2 033 BIPHENYL-4-YL}SULFONYL)-L-VALINE FORMUL 033 C26 H24 N2 O6 S1 RESIDUE 039 46 CONECT CAU 4 OAT 1HAU 2HAU 3HAU 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 1HAS 2HAS 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 1HAU 1 CAU CONECT 2HAU 1 CAU CONECT 3HAU 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 1HAS 1 CAS CONECT 2HAS 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- HETNAM 2 039 METHOXYPHENYL)QUINAZOLIN-4(3H)-ONE FORMUL 039 C21 H15 N6 O2 CL1 S1 RESIDUE 03R 65 CONECT C1 3 N2 O4 C3 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 N11 C9 CONECT F7 1 C3 CONECT C8 3 O4 C13 C12 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 C21 C20 CONECT C16 4 N11 C23 C22 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 1H22 2H22 CONECT C23 4 C16 1H23 2H23 3H23 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 1H29 2H29 CONECT C30 3 C27 C28 H30 CONECT C31 3 C27 N33 N34 CONECT C32 3 C29 C36 C35 CONECT N33 2 C31 H33 CONECT N34 3 C31 1H34 2H34 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H16 1 C16 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H35 1 C35 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H24 1 C24 CONECT H17 1 C17 CONECT H26 1 O26 CONECT H21 1 C21 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H20 1 C20 CONECT H33 1 N33 CONECT 1H34 1 N34 CONECT 2H34 1 N34 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) HETNAM 3 03R BENZOIC ACID FORMUL 03R C29 H26 N4 O4 F2 RESIDUE 041 30 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C24 C3 CONECT C3 3 C2 O9 C4 CONECT C4 3 C3 N11 C5 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 O23 C16 CONECT C16 3 C15 F22 C17 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 1H25 2H25 CONECT H21 1 O21 CONECT H1 1 C1 CONECT H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H5 1 C5 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H23 1 O23 CONECT H17 1 C17 END HET 041 30 HETNAM 041 2-(3-FLUORO-4-HYDROXYPHENYL)-7-VINYL-1,3-BENZOXAZOL-5- HETNAM 2 041 OL FORMUL 041 C15 H10 N1 O3 F1 RESIDUE 042 52 CONECT C10 4 C11 O3 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C3 4 C2 C4 O1 H3 CONECT C2 4 C3 C9 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 C12 C6 H5 CONECT C6 3 C5 O5 N2 CONECT O5 1 C6 CONECT C12 4 C5 C13 O8 H12 CONECT O8 2 C12 HO8 CONECT C13 4 C12 1H13 2H13 3H13 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 C15 C16 H14 CONECT C16 4 C14 C17 1H16 2H16 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O6 1 C8 CONECT C9 3 C2 O3 O2 CONECT O2 1 C9 CONECT O3 2 C10 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HO8 1 O8 CONECT HN2 1 N2 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET 042 52 HETSYN 042 CA042, N-(L-3-TRANS-ETHOXYCARBONYLOXIRANE-2-CARBONYL)- HETSYN 2 042 L-THREONYL-L-ISOLEUCINE HETNAM 042 N-{[(2S,3S)-3-(ETHOXYCARBONYL)OXIRAN-2-YL]CARBONYL}-L- HETNAM 2 042 THREONYL-L-ISOLEUCINE FORMUL 042 C16 H26 N2 O8 RESIDUE 047 53 CONECT N1 3 C2 C40 C5 CONECT C2 3 N1 C38 C3 CONECT C3 3 C2 C32 C4 CONECT C4 3 C3 C7 C5 CONECT C5 3 N1 C4 H5 CONECT C7 4 C4 N10 1H7 2H7 CONECT N10 3 C7 C12 HN10 CONECT C12 4 N10 C15 1H12 2H12 CONECT C15 4 C12 C29 C17 H15 CONECT C17 4 C15 C20 1H17 2H17 CONECT C20 4 C17 C23 1H20 2H20 CONECT C23 4 C20 C26 1H23 2H23 CONECT C26 4 C23 C29 1H26 2H26 CONECT C29 4 C15 C26 1H29 2H29 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 1H50 2H50 3H50 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H29 1 C29 CONECT 2H29 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 END HET 047 53 HETNAM 047 1-CYCLOHEXYL-N-{[1-(4-METHYLPHENYL)-1H-INDOL-3-YL] HETNAM 2 047 METHYL}METHANAMINE FORMUL 047 C23 H28 N2 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 1H18 2H18 CONECT N19 3 C18 C20 C33 CONECT C20 3 N19 C21 N25 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 1H24 2H24 3H24 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 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- HETNAM 2 061 YLMETHYL]-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 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 N23 C26 1H27 2H27 CONECT C34 3 C24 N36 O64 CONECT N36 3 C34 C37 H36 CONECT C37 4 N36 C38 1H37 2H37 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 1H53 2H53 CONECT N54 3 C53 1H54 2H54 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H36 1 N36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H41 1 C41 CONECT H43 1 C43 CONECT H44 1 C44 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 N54 CONECT 2H54 1 N54 END HET 062 60 HETNAM 062 3-AZA-9-HYDROXY-9-FLUORENYLCARBONYL-L-PROLYL-2- HETNAM 2 062 AMINOMETHYL-5-CHLOROBENZYLAMIDE, N-OXIDE FORMUL 062 C26 H25 N4 O4 CL1 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 1H1C 2H1C CONECT C1D 3 C1C O1D N4A CONECT O1D 1 C1D CONECT C2A 4 S1B C2B N3A H2A CONECT C2B 4 C2A C2C 1H2B 2H2B CONECT C2C 4 C2B C2D 1H2C 2H2C CONECT C2D 4 C2C C2E 1H2D 2H2D CONECT C2E 4 C2D C2F 1H2E 2H2E CONECT C2F 4 C2E C2G 1H2F 2H2F CONECT C2G 4 C2F C2H 1H2G 2H2G CONECT C2H 4 C2G 1H2H 2H2H 3H2H CONECT N3A 3 C1A C2A C3B CONECT C3B 4 N3A C3C 1H3B 2H3B CONECT C3C 4 C3B C3D 1H3C 2H3C CONECT C3D 4 C3C C3E 1H3D 2H3D CONECT C3E 4 C3D C3F 1H3E 2H3E 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 3HOM CONECT O3N 1 C3L CONECT N4A 3 C1D C4B C5B CONECT C4B 4 N4A C4C 1H4B 2H4B 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 1H5B 2H5B 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 1H1C 1 C1C CONECT 2H1C 1 C1C CONECT H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 3H2H 1 C2H CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT H3G 1 C3G CONECT H3H 1 C3H CONECT H3I 1 C3I CONECT H3J 1 C3J CONECT 3HOM 1 O3M CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT H4D 1 C4D CONECT H4E 1 C4E CONECT H4F 1 C4F CONECT H4G 1 C4G CONECT H4H 1 C4H CONECT 1H5B 1 C5B CONECT 2H5B 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- HETNAM 2 072 OXO-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 1H67 2H67 3H67 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 C37 C13 N12 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 1H13 2H13 CONECT C2 3 C13 C3 C1 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C28 CONECT C28 4 C5 F30 F29 P31 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 1H37 2H37 CONECT C38 3 C37 C41 H38 CONECT C41 3 C38 C43 H41 CONECT C43 3 C41 C45 C49 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 1H67 1 C67 CONECT 2H67 1 C67 CONECT 3H67 1 C67 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H60 1 C60 CONECT H59 1 C59 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT H41 1 C41 CONECT H45 1 C45 CONECT H46 1 C46 CONECT H47 1 C47 CONECT H48 1 C48 CONECT H49 1 C49 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H34 1 O34 CONECT H32 1 O32 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H21 1 C21 CONECT H20 1 C20 END HET 073 71 HETNAM 073 (4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4- HETNAM 2 073 (METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL) HETNAM 3 073 (DIFLUORO)METHYLPHOSPHONIC ACID FORMUL 073 C32 H28 N3 O5 F2 P1 RESIDUE 074 58 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 N1 1H3 2H3 CONECT N1 3 C3 C4 1HN1 CONECT C4 3 N1 O1 C5 CONECT O1 1 C4 CONECT C5 4 C4 C6 O2 1H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT O2 2 C5 1HO2 CONECT C7 3 C6 O3 N2 CONECT O3 1 C7 CONECT N2 3 C7 C8 1HN2 CONECT C8 4 N2 C9 C13 1H8 CONECT C9 4 C8 C10 C11 1H9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 3 C8 O4 N3 CONECT O4 1 C13 CONECT N3 3 C13 C14 C17 CONECT C14 4 N3 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 N3 C16 C18 1H17 CONECT C18 3 C17 O OT CONECT O 1 C18 CONECT OT 2 C18 HXT CONECT 1H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT HXT 1 OT CONECT 1H8 1 C8 CONECT 1H9 1 C9 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1HN2 1 N2 CONECT 1HO2 1 O2 CONECT 1HN1 1 N1 END HET 074 58 HETSYN 074 CA-074; [N-(L-3-TRANS-PROPYLCARBAMOYL-OXIRANE-2- HETSYN 2 074 CARBONYL)-L-ISOLEUCYL-L-PROLINE] HETNAM 074 [PROPYLAMINO-3-HYDROXY-BUTAN-1,4-DIONYL]-ISOLEUCYL- HETNAM 2 074 PROLINE FORMUL 074 C18 H31 N3 O6 RESIDUE 075 101 CONECT O4 1 C20 CONECT C20 3 O4 C17 N4 CONECT N4 3 C20 C31 HN4 CONECT C31 4 N4 C35 C32 H31 CONECT C32 3 C31 C33 C36 CONECT C33 3 C32 C34 H33 CONECT C34 3 C33 C38 H34 CONECT C38 3 C34 C37 H38 CONECT C37 3 C38 C36 H37 CONECT C36 3 C32 C37 C39 CONECT C39 4 C36 C35 1H39 2H39 CONECT C35 4 C31 C39 O7 H35 CONECT O7 2 C35 HO7 CONECT C17 4 C20 C18 N3 H17 CONECT C18 4 C17 C29 S1 C30 CONECT C29 4 C18 1H29 2H29 3H29 CONECT C30 4 C18 1H30 2H30 3H30 CONECT S1 2 C18 C19 CONECT C19 4 S1 N3 1H19 2H19 CONECT N3 3 C17 C19 C16 CONECT C16 3 N3 C14 O3 CONECT O3 1 C16 CONECT C14 4 C16 O1 C13 H14 CONECT O1 2 C14 HO1 CONECT C13 4 C14 N2 C15 H13 CONECT C15 4 C13 C22 1H15 2H15 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 H26 CONECT C27 3 C22 C26 H27 CONECT N2 3 C13 C12 HN2 CONECT C12 3 N2 C21 O5 CONECT O5 1 C12 CONECT C21 4 C12 C11 N1 H21 CONECT C11 4 C21 S 1H11 2H11 CONECT S 4 C11 O6 O8 C28 CONECT O8 1 S CONECT C28 4 S 1H28 2H28 3H28 CONECT O6 1 S CONECT N1 3 C21 C10 HN1 CONECT C10 3 N1 O2 C9 CONECT O2 1 C10 CONECT C9 4 C10 O 1H9 2H9 CONECT O 2 C9 C5 CONECT C5 3 O C6 C2 CONECT C2 3 C5 C1 C3 CONECT C1 3 C2 C H1 CONECT C3 3 C2 C8 C4 CONECT C4 3 C3 N H4 CONECT N 2 C4 C CONECT C 3 C1 N H CONECT C8 3 C3 C7 H8 CONECT C7 3 C8 C6 H7 CONECT C6 3 C5 C7 H6 CONECT HN4 1 N4 CONECT H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H38 1 C38 CONECT H37 1 C37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT H35 1 C35 CONECT HO7 1 O7 CONECT H17 1 C17 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H14 1 C14 CONECT HO1 1 O1 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT HN2 1 N2 CONECT H21 1 C21 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT HN1 1 N1 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H1 1 C1 CONECT H4 1 C4 CONECT H 1 C CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 END HET 075 101 HETNAM 075 (4R)-N-[(1S,2R)-2-HYDROXY-2,3-DIHYDRO-1H-INDEN-1-YL]- HETNAM 2 075 3-[(2S,3S)-2-HYDROXY-3-{[(2R)-2-{[(ISOQUINOLIN-5- HETNAM 3 075 YLOXY)ACETYL]AMINO}-3-(METHYLSULFONYL)PROPANOYL]AMINO} HETNAM 4 075 -4-PHENYLBUTANOYL]-5,5-DIMETHYL-1,3-THIAZOLIDINE-4- HETNAM 5 075 CARBOXAMIDE FORMUL 075 C40 H45 N5 O9 S2 RESIDUE 084 66 CONECT C50 4 C49 1H50 2H50 3H50 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 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C14 C16 H15 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C10 C16 1H17 2H17 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 1H6 2H6 3H6 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 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT H49 1 C49 CONECT H48 1 N48 CONECT H38 1 C38 CONECT H37 1 C37 CONECT H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 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]- HETNAM 3 084 PIPERIDINE FORMUL 084 C28 H29 N6 F3 RESIDUE 093 40 CONECT OAM 1 SAN CONECT SAN 4 OAM OAO NAU CAF CONECT OAO 1 SAN CONECT NAU 3 SAN HAU CAV CONECT CAV 4 NAU 1HAV 2HAV CAW CONECT CAW 4 CAV 1HAW 2HAW OAX 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 HAC CAD CONECT CAD 3 CAC HAD CAH CONECT CAG 3 CAF HAG CAH CONECT CAH 3 CAD CAG CAI CONECT CAI 3 CAH CAJ SAP CONECT CAJ 3 CAI CAE NAK CONECT CAE 4 CAJ 1HAE 2HAE 3HAE CONECT NAK 3 CAJ HAK CAQ 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 1HAT 2HAT 3HAT CONECT HAU 1 NAU CONECT 1HAV 1 CAV CONECT 2HAV 1 CAV CONECT 1HAW 1 CAW CONECT 2HAW 1 CAW CONECT HAX 1 OAX CONECT HAG 1 CAG CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 3HAE 1 CAE CONECT HAK 1 NAK CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT END HET 093 40 HETSYN 093 PIK-93; N-[(2Z)-5-(4-CHLORO-3-{[(2-HYDROXYETHYL)AMINO] HETSYN 2 093 SULFONYL}PHENYL)-4-METHYL-1,3-THIAZOL-2(3H)-YLIDENE] HETSYN 3 093 ACETAMIDE HETNAM 093 N-(5-(4-CHLORO-3-(2-HYDROXY-ETHYLSULFAMOYL)- HETNAM 2 093 PHENYLTHIAZOLE-2-YL)-ACETAMIDE FORMUL 093 C14 H16 N3 O4 CL1 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 1H10 2H10 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 1H20 2H20 CONECT N4 3 C20 C21 HN4 CONECT C21 4 N4 C22 1H21 2H21 CONECT C22 4 C18 C21 1H22 2H22 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN4 1 N4 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 END HET 094 52 HETNAM 094 1-(2,6-DICHLOROPHENYL)-6-[(2,4-DIFLUOROPHENYL) HETNAM 2 094 SULFANYL]-7-(1,2,3,6-TETRAHYDRO-4-PYRIDINYL)-3,4- HETNAM 3 094 DIHYDROPYRIDO[3,2-D]PYRIMIDIN-2(1H)-ONE FORMUL 094 C24 H18 N4 O1 CL2 F2 S1 RESIDUE 097 50 CONECT N1 3 C4 HN1 C5 CONECT C2 4 C1 1H2 2H2 3H2 CONECT O2 1 C10 CONECT C4 3 N1 C14 O1 CONECT O3 2 HO3 N3 CONECT C5 4 N1 H5 C10 C6 CONECT C6 4 C5 C8 C9 C7 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 1H9 2H9 3H9 CONECT C10 3 O2 C5 N2 CONECT C11 4 N2 1H11 2H11 3H11 CONECT N3 3 O3 HN3 C12 CONECT C12 3 N3 O4 C13 CONECT O4 1 C12 CONECT C13 3 C12 O5 C14 CONECT O5 2 C13 HO5 CONECT C14 3 C4 C13 C15 CONECT C15 4 C14 1H15 2H15 C1 CONECT C1 4 C2 C15 H1 C3 CONECT C3 4 C1 1H3 2H3 3H3 CONECT O1 1 C4 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N2 3 C10 C11 HN2 CONECT HO3 1 O3 CONECT HN3 1 N3 CONECT HO5 1 O5 CONECT HN1 1 N1 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 END HET 097 50 HETSYN 097 MARIMASTAT HETNAM 097 N4-(2,2-DIMETHYL-1-METHYLCARBAMOYL-PROPYL)-2,N1- HETNAM 2 097 DIHYDROXY-3-ISOBUTYL-SUCCINAMIDE FORMUL 097 C15 H27 N3 O5 RESIDUE 0CS 17 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 HOD3 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HOD3 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 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 H1 1 C1 CONECT H6 1 C6 CONECT H10 1 C10 CONECT HN9 1 N9 CONECT H12 1 C12 CONECT H9 1 C9 CONECT HO1 1 O1 CONECT HN1 1 N1 END HET 100 28 HETNAM 100 1-(5-CHLOROINDOL-3-YL)-3-HYDROXY-3-(2H-TETRAZOL-5-YL)- HETNAM 2 100 PROPENONE FORMUL 100 C12 H8 N5 O2 CL1 RESIDUE 101 36 CONECT P 4 O1P O2P O3P O3* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2HO5* C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT HO5* 1 O5* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 2HOG CONECT O3G 2 PG 3HOG CONECT O3B 2 PG PB CONECT PB 4 O3B O1B O2B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PB PA CONECT PA 4 O3A O1A O2A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN2 1 N2 CONECT 2HN2 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 2HOP CONECT O3P 2 P 3HOP CONECT C5* 4 C4* 1H5* 2H5* 3H5* 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* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H1 2H1 CONECT C2 4 N1 C3 1H2 2H2 CONECT C3 4 C2 N4 1H3 2H3 CONECT N4 3 C3 C5 HN4 CONECT C5 4 N4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 N10 1H9 2H9 CONECT N10 3 C9 1H10 2H10 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT HN4 1 N4 CONECT HN7 1 N7 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H3 2H3 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 1H9 2H9 3H9 CONECT C13 3 C12 C14 C18 CONECT C14 3 C13 C15 CL1 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 HETNAM 2 105 AMIDE] BORONIC ACID FORMUL 105 C12 H12 N2 O4 B1 CL1 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 1H30 2H30 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 1H30 1 N30 CONECT 2H30 1 N30 END HET 106 32 HETNAM 106 4-(5-BROMO-2-OXO-2H-INDOL-3-YLAZO)-BENZENESULFONAMIDE FORMUL 106 C14 H9 N4 O3 BR1 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 1H14 2H14 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 1H14 1 C14 CONECT 2H14 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 1H7 2H7 CONECT C8 3 C1 N1 N2 CONECT O1 2 C4 HO1 CONECT N1 3 C8 1HN1 2HN1 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HXT 1 OXT END HET 108 32 HETNAM 108 2-(5-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC HETNAM 2 108 ACID 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 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C4 N 1H7 2H7 CONECT C8 3 C1 N1 N2 CONECT O1 2 C3 HO1 CONECT N1 3 C8 1HN1 2HN1 CONECT N2 2 C8 HN2 CONECT N 3 C7 CA H CONECT CA 4 N CB C HA CONECT CB 4 CA 1HB 2HB 3HB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HXT 1 OXT END HET 109 32 HETNAM 109 2-(4-CARBAMIMIDOYL-2-HYDROXY-BENZYLAMINO)-PROPIONIC HETNAM 2 109 ACID FORMUL 109 C11 H15 N3 O3 RESIDUE 10A 71 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N1 1H10 2H10 CONECT N1 4 C10 C11 C12 C13 CONECT C11 4 N1 1H11 2H11 3H11 CONECT C12 4 N1 1H12 2H12 3H12 CONECT C13 4 N1 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 1H22 2H22 3H22 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET 10A 71 HETNAM 10A DIDECYL-DIMETHYL-AMMONIUM FORMUL 10A C22 H48 N1 1+ RESIDUE 110 78 CONECT N1 3 HN1 C1 C14 CONECT C1 4 N1 C2 C3 H1 CONECT O3 2 C10 C9 CONECT C10 4 O3 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 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 1H21 2H21 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 1H22 2H22 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 1H19 2H19 CONECT N4 3 C21 S1 C19 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C2 4 C1 C4 C8 H2 CONECT C4 4 C2 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 N2 C7 H6 CONECT N2 3 C6 1HD2 2HD2 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C2 C7 1H8 2H8 CONECT C3 4 C1 C9 O1 H3 CONECT O1 2 C3 HO1 CONECT HN1 1 N1 CONECT 1HD2 1 N2 CONECT 2HD2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 END HET 110 78 HETSYN 110 BCH-10556 HETNAM 110 3-(4-AMINO-CYCLOHEXYL)-2-HYDROXY-3-[(4-OXO-2- HETNAM 2 110 PHENYLMETHANESULFONYL-1,2,3,4-TETRAHYDRO-PYRROLO[1,2- HETNAM 3 110 A]PYRAZINE-6-CARBONYL)-AMINO]-PROPIONIC ACID BUTYL HETNAM 4 110 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 1H13 2H13 3H13 CONECT N2 3 S2 C17 HN2 CONECT C17 4 N2 C11 C9 H17 CONECT C11 4 C17 N1 1H11 2H11 CONECT C9 4 C17 C8 1H9 2H9 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 1H7 2H7 CONECT C10 4 C7 C12 1H10 2H10 CONECT C12 4 C10 C14 1H12 2H12 CONECT C14 4 C12 1H14 2H14 3H14 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H8 1 C8 CONECT H17 1 C17 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN2 1 N2 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HNA 1 NA CONECT HOA 1 OA END HET 111 53 HETNAM 111 (1N)-4-N-BUTOXYPHENYLSULFONYL-(2R)-N- HETNAM 2 111 HYDROXYCARBOXAMIDO-(4S)-METHANESULFONYLAMINO- HETNAM 3 111 PYRROLIDINE FORMUL 111 C16 H25 N3 O7 S2 RESIDUE 112 54 CONECT NS 3 C2S 1HNS 2HNS CONECT C2S 3 NS O2S C1S CONECT O2S 1 C2S CONECT C1S 4 C2S S1G 1H1S 2H1S CONECT PG 4 O3B S1G O2G O3G CONECT S1G 2 C1S PG CONECT O2G 2 PG 2HOG CONECT O3G 1 PG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HNS 1 NS CONECT 2HNS 1 NS CONECT 1H1S 1 C1S CONECT 2H1S 1 C1S CONECT 2HOG 1 O2G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 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 1HN6 1 N6 CONECT 2HN6 1 N6 END HET 112 54 HETNAM 112 THIOPHOSPHORIC ACID O-((ADENOSYL-PHOSPHO)PHOSPHO)-S- HETNAM 2 112 ACETAMIDYL-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 1H12 2H12 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 1H22 2H22 3H22 CONECT C26 4 C13 1H26 2H26 3H26 CONECT O30 1 C18 CONECT O31 1 C11 CONECT H2 1 C2 CONECT H16 1 O16 CONECT H17 1 O17 CONECT H19 1 O19 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 113 37 HETNAM 113 7,8-DIHYDROXY-1-METHOXY-3-METHYL-10-OXO-4,10-DIHYDRO- HETNAM 2 113 1H,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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 O5 C4 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 O14 C15 C13 H14 CONECT C13 4 C8 C12 C14 H13 CONECT C9A 4 C9 1H9A 2H9A 3H9A CONECT C18 3 O14 O18 C19 CONECT C19 4 C18 C20 C22 H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C22 4 C19 1H22 2H22 3H22 CONECT H13 1 C13 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H9A 1 C9A CONECT 2H9A 1 C9A CONECT 3H9A 1 C9A CONECT H10 1 C10 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET 114 65 HETSYN 114 MEVASTATIN HETNAM 114 COMPACTIN 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C9 C6 1H7 2H7 CONECT C91 4 N1 C92 C93 H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT C93 4 C91 1H93 2H93 3H93 CONECT O5 2 C5 HO5 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 END HET 115 58 HETSYN 115 FLUVASTATIN HETNAM 115 7-[3-(4-FLUORO-PHENYL)-1-ISOPROPYL-1H-INDOL-2-YL]-3,5- HETNAM 2 115 DIHYDROXY-HEPTANOIC ACID FORMUL 115 C24 H28 N1 O4 F1 RESIDUE 116 69 CONECT C14 4 O13 1H14 2H14 3H14 CONECT O13 2 C14 C13 CONECT C13 4 O13 C11 1H13 2H13 CONECT C15 4 C17 C16 C12 H15 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C16 4 C15 1H16 2H16 3H16 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C10 C6 1H7 2H7 CONECT C91 4 C9 C92 C93 H91 CONECT C92 4 C91 1H92 2H92 3H92 CONECT C93 4 C91 1H93 2H93 3H93 CONECT O5 2 C5 HO5 CONECT H1A 1 O1A CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 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 N1 O5 F1 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 1H2 2H2 CONECT C3 4 O3 C2 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 N1 1H7 2H7 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 1H93 2H93 3H93 CONECT C92 4 C91 1H92 2H92 3H92 CONECT O5 2 C5 HO5 CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT HO5 1 O5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H93 1 C93 CONECT 2H93 1 C93 CONECT 3H93 1 C93 CONECT H82 1 C82 CONECT H83 1 C83 CONECT H85 1 C85 CONECT H86 1 C86 CONECT HN2 1 N2 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 END HET 117 76 HETSYN 117 ATORVASTATIN HETNAM 117 7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4- HETNAM 2 117 PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC HETNAM 3 117 ACID FORMUL 117 C33 H35 N2 O5 F1 RESIDUE 118 45 CONECT SB 4 C1A C1C C1D C1B CONECT C1A 3SB 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 3SB 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 3SB 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 3SB C6B C2B 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 H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D 1 C6D 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 H2B 1 C2B CONECT H3B 1 C3B CONECT H4B 1 C4B CONECT H5B 1 C5B CONECT H6B 1 C6B CONECT H2C 1 C2C CONECT H3C 1 C3C CONECT H4C 1 C4C CONECT H5C 1 C5C CONECT H6C 1 C6C CONECT H2D 1 C2D CONECT H3D 1 C3D CONECT H4D 1 C4D CONECT H5D 1 C5D CONECT H6D 1 C6D END HET 119 45 HETNAM 119 TETRAPHENYLPHOSPHONIUM ION FORMUL 119 C24 H20 P1 1+ RESIDUE 11O 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 4 C10 C12 O21 1H11 CONECT C12 4 C11 C13 O22 1H12 CONECT C13 4 C12 C14 O22 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H2O CONECT O21 2 C11 1H21 CONECT O22 2 C12 C13 CONECT 1H2O 1 O20 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H21 1 O21 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 11O 54 HETNAM 11O (TRANS-12,13-EPOXY)-11-HYDROXY-9(Z)-OCTADECENOIC ACID FORMUL 11O C18 H32 O4 RESIDUE 11R 115 CONECT CM2 4NNG 3HM2 2HM2 1HM2 CONECT NNG 3 CM2 CM1 CNE CONECT CM1 4NNG 3HM1 2HM1 1HM1 CONECT CNE 3NNG CND CNF 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 1HX6 2HX6 CONECT CX5 4 CX6 CX4 1HX5 2HX5 CONECT CX4 4 CX5 CX3 1HX4 2HX4 CONECT CX3 4 CX4 CX2 1HX3 2HX3 CONECT CX2 4 CX3 CL6 1HX2 2HX2 CONECT CL6 4 CX2 CL5 1HL6 2HL6 CONECT CL5 4 CL6 CL4 1HL5 2HL5 CONECT CL4 4 CL5 CL3 1HL4 2HL4 CONECT CL3 4 CL4 CL2 1HL3 2HL3 CONECT CL2 4 CL3 CL1 1HL2 2HL2 CONECT CL1 4 CL2 CAL 1HL1 2HL1 CONECT CAL 3 CL1 CAK CAM CONECT CAK 3 CAL CAJ CAB 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 3 NAA CAM HAN CONECT CAM 3 CAL CAN HAM CONECT RU 6 NAD NAA NCL NCA NBL NBA CONECT NCL 3RU CCK CCG CONECT CCK 3 NCL CCJ HCK CONECT CCJ 3 CCK CCI HCJ CONECT CCI 3 CCJ CCH HCI CONECT CCG 3 NCL CCH CCF CONECT CCH 3 CCI CCG HCH CONECT CCF 3 CCG CCE NCA CONECT CCE 3 CCF CCD HCE CONECT CCD 3 CCE CCC HCD CONECT CCC 3 CCD CCB HCC CONECT CCB 3 CCC NCA HCB CONECT NCA 3RU CCF CCB CONECT NBL 3RU CBK CBG CONECT CBK 3 NBL CBJ HBK CONECT CBJ 3 CBK CBI HBJ CONECT CBI 3 CBJ CBH HBI CONECT CBG 3 NBL CBH CBF CONECT CBH 3 CBI CBG HBH CONECT CBF 3 CBG CBE NBA CONECT CBE 3 CBF CBD HBE CONECT CBD 3 CBE CBC HBD CONECT CBC 3 CBD CBB HBC CONECT CBB 3 CBC NBA HBB CONECT NBA 3RU CBF CBB CONECT 3HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 1HM2 1 CM2 CONECT 3HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 1HM1 1 CM1 CONECT HNF 1 CNF CONECT HNB 1 CNB CONECT HNC 1 CNC CONECT HND 1 CND CONECT 1HX6 1 CX6 CONECT 2HX6 1 CX6 CONECT 1HX5 1 CX5 CONECT 2HX5 1 CX5 CONECT 1HX4 1 CX4 CONECT 2HX4 1 CX4 CONECT 1HX3 1 CX3 CONECT 2HX3 1 CX3 CONECT 1HX2 1 CX2 CONECT 2HX2 1 CX2 CONECT 1HL6 1 CL6 CONECT 2HL6 1 CL6 CONECT 1HL5 1 CL5 CONECT 2HL5 1 CL5 CONECT 1HL4 1 CL4 CONECT 2HL4 1 CL4 CONECT 1HL3 1 CL3 CONECT 2HL3 1 CL3 CONECT 1HL2 1 CL2 CONECT 2HL2 1 CL2 CONECT 1HL1 1 CL1 CONECT 2HL1 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 HCJ 1 CCJ CONECT HCI 1 CCI CONECT HCH 1 CCH CONECT HCE 1 CCE CONECT HCD 1 CCD CONECT HCC 1 CCC CONECT HCB 1 CCB CONECT HBK 1 CBK CONECT HBJ 1 CBJ CONECT HBI 1 CBI CONECT HBH 1 CBH CONECT HBE 1 CBE CONECT HBD 1 CBD CONECT HBC 1 CBC CONECT HBB 1 CBB END HET 11R 115 HETSYN 11R BIS[1H,1'H-2,2'-BIPYRIDINATO(2-)-KAPPA~2~N~1~,N~1'~] HETSYN 2 11R [3-{[11-(1,10-DIHYDRO-1,10-PHENANTHROLIN-4-YL-KAPPA~2~ HETSYN 3 11R N~1~,N~10~)UNDECYL]OXY}-N,N-DIMETHYLANILINATO(2-)] HETSYN 4 11R RUTHENIUM HETNAM 11R RUTHENIUM WIRE, 11 CARBON LINKER FORMUL 11R C51 H55 N7 O1 RU1 RESIDUE 120 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' N5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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- HETNAM 2 120 5-CARBOXAMIDINE FORMUL 120 C13 H12 N5 O1 1+ RESIDUE 121 31 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 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' HC3' C4' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' HC5' C6' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 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- HETNAM 2 121 CARBOXAMIDINE FORMUL 121 C13 H12 N5 O1 1+ RESIDUE 122 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 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' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN4 1 N4 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' 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 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' O3' C4' CONECT O3' 2 C3' CM3 CONECT CM3 4 O3' 1H3' 2H3' 3H3' CONECT C4' 3 C3' HC4' C5' 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT 1H3' 1 CM3 CONECT 2H3' 1 CM3 CONECT 3H3' 1 CM3 CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' END HET 123 36 HETNAM 123 2-(2-HYDROXY-5-METHOXY-PHENYL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 123 CARBOXAMIDINE FORMUL 123 C15 H15 N4 O2 1+ RESIDUE 124 33 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' HC3' C4' CONECT C4' 3 C3' HC4' C5' 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 HC9 1 C9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT HC2' 1 C2' CONECT HC3' 1 C3' CONECT HC4' 1 C4' CONECT HO6 1 O6' CONECT HC5' 1 C5' 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 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* FC* 1HB* 2HB* CONECT FC* 1 CB* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* END HET 125 43 HETNAM 125 2'-O-FLUOROETHYL-5-METHYL-URIDINE-5'-MONOPHOSPHATE FORMUL 125 C12 H18 N2 O9 F1 P1 RESIDUE 126 61 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* CE* CONECT CE* 4 CD* 1HE* 2HE* OF* CONECT OF* 2 CE* CG* CONECT CG* 4 OF* 1HG* 2HG* CH* CONECT CH* 4 CG* 1HH* 2HH* OI* CONECT OI* 2 CH* CK* CONECT CK* 4 OI* 1HK* 2HK* 3HK* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 1HE* 1 CE* CONECT 2HE* 1 CE* CONECT 1HG* 1 CG* CONECT 2HG* 1 CG* CONECT 1HH* 1 CH* CONECT 2HH* 1 CH* CONECT 1HK* 1 CK* CONECT 2HK* 1 CK* CONECT 3HK* 1 CK* END HET 126 61 HETNAM 126 2'-O-METHYL-[TRI(OXYETHYL)]-5-METHYL-URIDINE-5'- HETNAM 2 126 MONOPHOSPHATE FORMUL 126 C17 H29 N2 O12 P1 RESIDUE 127 46 CONECT P 4 O1P O2P O5* O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* CA* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 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 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT CA* 4 O2* CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* ND* CONECT ND* 3 OC* 1HD* 2HD* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 ND* CONECT 2HD* 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 62 CONECT PG 4 O3B O1G O2G O3G CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 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 3 C3F N4F C5F CONECT C5F 3 C4F H5F C6F 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 H3F 1 C3F CONECT H5F 1 C5F CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET 128 62 HETNAM 128 SPIRO(2,4,6-TRINITROBENZENE[1,2A]-2O',3O'-METHYLENE- HETNAM 2 128 ADENINE-TRIPHOSPHATE FORMUL 128 C16 H16 N8 O19 P3 1- RESIDUE 129 18 CONECT P 4 O1P O2P O3P C4 CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C4 4 P C3 1H4 2H4 CONECT C3 4 C4 N2 1H3 2H3 CONECT N2 3 C3 C1 O2 CONECT C1 3 N2 O1 H1 CONECT O1 1 C1 CONECT O2 2 N2 HO2 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 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 O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 H1* CONECT N9 3 C1* C4 C8 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 N6 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 1H2M 2H2M 3H2M CONECT CC 3 N6 OO N CONECT OO 1 CC CONECT N 3 CC H CA CONECT CA 4 N HA C CB 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 1HG2 2HG2 3HG2 CONECT H 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT HB 1 CB CONECT HG1 1 OG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT HN6 1 N6 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M END HET 12A 58 HETNAM 12A 2-METHYLTHIO-N6-(AMINOCARBONYL-L-THREONYL)-ADENOSINE- HETNAM 2 12A 5'-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 C10 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 CL 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 HN1 C7 CONECT C7 3 N1 O1 C8 CONECT O1 1 C7 CONECT C8 3 C7 C9 C10 CONECT C9 3 C8 N4 N3 CONECT C10 3 C1 C8 N2 CONECT N2 3 C10 HN2 C11 CONECT C11 4 N2 H11 C18 C23 CONECT N3 3 C9 C12 HN3 CONECT C12 3 N3 C14 C13 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 1H18 2H18 N5 CONECT N5 3 C18 C21 C19 CONECT C19 4 N5 C20 1H19 2H19 CONECT C20 4 C19 C23 1H20 2H20 CONECT C21 4 N5 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C11 C20 C22 H23 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 END HET 12C 52 HETNAM 12C 4-[(3S)-1-AZABICYCLO[2.2.2]OCT-3-YLAMINO]-3-(1H- HETNAM 2 12C BENZIMIDAZOL-2-YL)-6-CHLOROQUINOLIN-2(1H)-ONE FORMUL 12C C23 H22 N5 O1 CL1 RESIDUE 12H 39 CONECT C1 4 C2 O13 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 3 C11 O14 O15 CONECT O13 2 C1 H13 CONECT O14 1 C12 CONECT O15 2 C12 H15 CONECT H13 1 O13 CONECT H15 1 O15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 END HET 12H 39 HETNAM 12H 12-HYDROXYDODECANOIC ACID FORMUL 12H C12 H24 O3 RESIDUE 12M 22 CONECT CAH 4 CAD 1HAH 2HAH 3HAH CONECT CAD 4 CAH CAA 1HAD 2HAD 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 1HAF 2HAF CONECT OAJ 2 CAF HAJ CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 1 CAH CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HAC 1 CAC CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAE 1 CAE CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT HAJ 1 OAJ END HET 12M 22 HETNAM 12M (2-ETHYLPHENYL)METHANOL FORMUL 12M C9 H12 O1 RESIDUE 12P 87 CONECT O37 2 H37 C36 CONECT C36 4 O37 1H36 2H36 C35 CONECT C35 4 C36 1H35 2H35 O34 CONECT O34 2 C35 C33 CONECT C33 4 O34 1H33 2H33 C32 CONECT C32 4 C33 1H32 2H32 O31 CONECT O31 2 C32 C30 CONECT C30 4 O31 1H30 2H30 C29 CONECT C29 4 C30 1H29 2H29 O28 CONECT O28 2 C29 C27 CONECT C27 4 O28 1H27 2H27 C26 CONECT C26 4 C27 1H26 2H26 O25 CONECT O25 2 C26 C24 CONECT C24 4 O25 1H24 2H24 C23 CONECT C23 4 C24 1H23 2H23 O22 CONECT O22 2 C23 C21 CONECT C21 4 O22 1H21 2H21 C20 CONECT C20 4 C21 1H20 2H20 O19 CONECT O19 2 C20 C18 CONECT C18 4 O19 1H18 2H18 C17 CONECT C17 4 C18 1H17 2H17 O16 CONECT O16 2 C17 C15 CONECT C15 4 O16 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 O13 CONECT O13 2 C14 C12 CONECT C12 4 O13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 O10 CONECT O10 2 C11 C9 CONECT C9 4 O10 1H9 2H9 C8 CONECT C8 4 C9 1H8 2H8 O7 CONECT O7 2 C8 C6 CONECT C6 4 O7 1H6 2H6 C5 CONECT C5 4 C6 1H5 2H5 O4 CONECT O4 2 C5 C3 CONECT C3 4 O4 1H3 2H3 C2 CONECT C2 4 C3 1H2 2H2 O1 CONECT O1 2 C2 HO1 CONECT H37 1 O37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 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 1HAH 2HAH 3HAH 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 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 3HAH 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 130 41 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' 2HC' C3' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' C1* CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1* 3 C5' 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 HC2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT HO6 1 O6' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* END HET 130 41 HETNAM 130 2-(2-HYDROXY-BIPHENYL)-1H-BENZOIMIDAZOLE-5- HETNAM 2 130 CARBOXAMIDINE FORMUL 130 C20 H16 N4 O1 RESIDUE 132 43 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 CL2 C3 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 3 C7 1HH2 2HH2 CONECT N3 3 C4 HN3 C8 CONECT C9 3 C5 C8 HC9 CONECT C8 3 N3 C9 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' C3' 2HC' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' C1* CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' HO6 CONECT C1* 3 C5' 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 CL2 1 C2 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT HC9 1 C9 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT 2HH2 1 N2 CONECT HN3 1 N3 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT HO6 1 O6' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT H6* 1 C6* END HET 132 43 HETNAM 132 6-CHLORO-2-(2-HYDROXY-BIPHENYL-3-YL)-1H-INDOLE-5- HETNAM 2 132 CARBOXAMIDINE FORMUL 132 C21 H17 N3 O1 CL1 1+ RESIDUE 133 44 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' 2HC' C3' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' 6HO' CONECT O5' 2 C5' C10 CONECT C10 4 O5' 1H10 2H10 C20 CONECT C20 4 C10 H20 C30 C40 CONECT C30 4 C20 1H30 2H30 3H30 CONECT C40 4 C20 1H40 2H40 3H40 CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H20 1 C20 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 6HO' 1 O6' END HET 133 44 HETNAM 133 6-FLUORO-2-(2-HYDROXY-3-ISOBUTOXY-PHENYL)-1H- HETNAM 2 133 BENZOIMIDAZOLE-5-CARBOXAMIDINE FORMUL 133 C18 H19 N4 O2 F1 RESIDUE 134 52 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 F2 C3 CONECT F2 1 C2 CONECT C3 3 C2 HC3 C4 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 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT CN4 3 C5 HN4 C8 CONECT C8 3 N3 CN4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' 2HC' C3' CONECT C3' 3 C2' 3HC' C4' CONECT C4' 3 C3' 4HC' C5' CONECT C5' 3 C4' C6' O5' CONECT C6' 3 C1' C5' O6' CONECT O6' 2 C6' 6HO' CONECT O5' 2 C5' C6* CONECT C1* 4 C2* C6* CM H1* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT C4* 4 C3* C5* 1H4* 2H4* CONECT C5* 4 C4* C6* 1H5* 2H5* CONECT C6* 4 O5' C1* C5* H6* CONECT CM 4 C1* 1HM 2HM 3HM CONECT HC3 1 C3 CONECT HC6 1 C6 CONECT 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 CN4 CONECT 2HC' 1 C2' CONECT 3HC' 1 C3' CONECT 4HC' 1 C4' CONECT 6HO' 1 O6' CONECT H6* 1 C6* CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H4* 1 C4* CONECT 2H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* END HET 134 52 HETNAM 134 6-FLUORO-2-[2-HYDROXY-3-(2-METHYL-CYCLOHEXYLOXY)- HETNAM 2 134 PHENYL]-1H-INDOLE-5-CARBOXAMIDINE FORMUL 134 C22 H24 N3 O2 F1 RESIDUE 135 32 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 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 H3 C4 CONECT C4 3 C3 C5 N3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C1 N1 N2 CONECT N1 3 C7 1HH1 2HH1 CONECT N2 2 C7 1HH2 CONECT N3 3 C4 HN3 C8 CONECT C8 3 N3 O8 C9 CONECT O8 1 C8 CONECT C9 3 C8 C10 C14 CONECT C10 3 C9 H10 C11 CONECT C11 3 C10 C21 C12 CONECT C21 4 C11 1H21 2H21 3H21 CONECT C12 3 C11 H12 C13 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 1HH1 1 N1 CONECT 2HH1 1 N1 CONECT 1HH2 1 N2 CONECT HN3 1 N3 CONECT H10 1 C10 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 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- HETNAM 2 136 METHYL-BENZAMIDE FORMUL 136 C15 H13 N3 O2 CL1 I1 RESIDUE 137 41 CONECT P 4 O1P O2P O3P O5' CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' CONECT C4' 4 C5' O4' C3' H4' CONECT O4' 2 C4' 4HO' CONECT C3' 4 C4' O3' C2' H3' CONECT O3' 2 C3' 3HO' CONECT C2' 4 C3' O2' C1' H2' CONECT O2' 2 C2' 2HO' CONECT C1' 4 C2' NH 1H1' 2H1' 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 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT 4HO' 1 O4' CONECT H3' 1 C3' CONECT 3HO' 1 O3' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT 1H1' 1 C1' CONECT 2H1' 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- HETNAM 2 137 PHOSPHATE 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 1HA2 2HA2 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 1H9 2H9 CONECT C10 4 C9 OA2 CA1 C14 CONECT OA2 2 C10 HA2 CONECT CA1 4 C10 N18 1HA1 2HA1 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1H27 2H27 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 1H19 2H19 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 HO 1 O CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE1 1 OE1 CONECT H 1 N CONECT H12 1 C12 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HA2 1 OA2 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT HO4 1 O4 CONECT 1HA2 1 NA2 CONECT 2HA2 1 NA2 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HA1 1 CA1 CONECT 2HA1 1 CA1 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 N21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT HO3 1 O23 CONECT H24 1 C24 CONECT HO5 1 O24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT HO0 1 O30 CONECT HO1 1 O31 END HET 138 89 HETNAM 138 N-[5'-O-PHOSPHONO-RIBOFURANOSYL]-2-[2-HYDROXY-2-[4- HETNAM 2 138 [GLUTAMIC ACID]-N-CARBONYLPHENYL]-3-[2-AMINO-4-HYDROXY HETNAM 3 138 -QUINAZOLIN-6-YL]-PROPANYLAMINO]-ACETAMIDE FORMUL 138 C30 H37 N6 O15 P1 RESIDUE 139 67 CONECT PA 4 O1A O2A O5*A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O5*A 2 PA C5*A CONECT PB 4 O1B O2B O3A O3*U CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3A 2 PA PB CONECT N9A 3 C4A C8A C1*A CONECT C4A 3 N9A N3A C5A CONECT N3A 2 C4A C2A CONECT C2A 3 N3A N1A H2A CONECT N1A 3 C2A C6A H1A CONECT C6A 3 N1A N6A C5A CONECT N6A 3 C6A 1H6A 2H6A CONECT C5A 3 C4A C6A N7A CONECT N7A 2 C5A C8A CONECT C8A 3 N9A N7A H8A CONECT C5*A 4O5*A C4*A 1HA5 2HA5 CONECT C4*A 4C5*A O4*A C3*A H4*A CONECT O4*A 2C4*A C1*A CONECT C1*A 4 N9A O4*A C2*A H1*A CONECT C2*A 4C1*A O2*A C3*A H2*A CONECT O2*A 2C2*A 2H*A CONECT C3*A 4C4*A C2*A O3*A H3*A CONECT O3*A 2C3*A 3H*A CONECT O5*U 2C5*U 5H*U CONECT C5*U 4O5*U C4*U 1HU5 2HU5 CONECT C4*U 4C5*U O4*U C3*U H4*U CONECT O4*U 2C4*U C1*U CONECT C1*U 4O4*U C2*U N1U H1*U CONECT C2*U 4C1*U C3*U 1HU2 2HU2 CONECT C3*U 4C4*U C2*U O3*U H3*U CONECT O3*U 2 PB C3*U CONECT N1U 3C1*U C6U C2U CONECT C6U 3 N1U C5U H6U CONECT C2U 3 N1U O2U N3U CONECT O2U 1 C2U CONECT N3U 2 C2U C4U CONECT C4U 3 N3U O4U C5U CONECT O4U 1 C4U CONECT C5U 3 C6U C4U H5U CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 1H6A 1 N6A CONECT 2H6A 1 N6A CONECT H1A 1 N1A CONECT H2A 1 C2A CONECT H8A 1 C8A CONECT H1*A 1C1*A CONECT H2*A 1C2*A CONECT 2H*A 1O2*A CONECT H3*A 1C3*A CONECT 3H*A 1O3*A CONECT H4*A 1C4*A CONECT 1HA5 1C5*A CONECT 2HA5 1C5*A CONECT 5H*U 1O5*U CONECT 1HU5 1C5*U CONECT 2HU5 1C5*U CONECT H4*U 1C4*U CONECT H1*U 1C1*U CONECT 1HU2 1C2*U CONECT 2HU2 1C2*U CONECT H3*U 1C3*U CONECT H5U 1 C5U CONECT H6U 1 C6U END HET 139 67 HETNAM 139 ADENOSINE-5'-[TRIHYDROGEN DIPHOSPHATE] P'-3'-ESTER HETNAM 2 139 WITH 2'-DEOXYURIDINE FORMUL 139 C19 H25 N7 O14 P2 RESIDUE 13A 33 CONECT O21 1 S16 CONECT S16 4 O21 N17 O20 N15 CONECT O20 1 S16 CONECT N17 3 S16 C18 H17 CONECT C18 3 N17 C13 O19 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 C2 O6 H3 CONECT O6 2 C3 HO6 CONECT C2 4 O1 C3 C8 H2 CONECT C8 4 C2 O9 1H8 2H8 CONECT O9 2 C8 HO9 CONECT HO9 1 O9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H2 1 C2 CONECT H5 1 C5 CONECT H4 1 C4 CONECT HO7 1 O7 CONECT H3 1 C3 CONECT HO6 1 O6 CONECT H11 1 C11 CONECT H17 1 N17 CONECT H15 1 N15 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, HETNAM 3 13A 2,6]THIADIAZIN-4S-ONE FORMUL 13A C9 H12 N4 O7 S1 RESIDUE 13D 15 CONECT CA 4 CB NAA 1HAC 2HAC CONECT CB 4 CA CC 1HBC 2HBC CONECT CC 4 CB ND 1HCC 2HCC CONECT ND 3 CC 1HDN 2HDN CONECT NAA 3 CA 1HAA 2HAA CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT 1HBC 1 CB CONECT 2HBC 1 CB CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HDN 1 ND CONECT 2HDN 1 ND END HET 13D 15 HETNAM 13D 1,3-DIAMINOPROPANE FORMUL 13D C3 H10 N2 RESIDUE 13P 17 CONECT P 4 O1 O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O1 2 P C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 3 C1 C3 O2 CONECT O2 1 C2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET 13P 17 HETNAM 13P 1,3-DIHYDROXYACETONEPHOSPHATE FORMUL 13P C3 H7 O6 P1 RESIDUE 13R 54 CONECT C1 3 C2 O19 O20 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 4 C12 C14 O21 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H20 CONECT O21 2 C13 O22 CONECT O22 2 O21 1H22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H20 1 O20 CONECT 1H22 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 1H9 CONECT C10 3 C9 C11 1H10 CONECT C11 3 C10 C12 1H11 CONECT C12 3 C11 C13 1H12 CONECT C13 4 C12 C14 O21 1H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O19 1 C1 CONECT O20 2 C1 1H20 CONECT O21 2 C13 O22 CONECT O22 2 O21 1H22 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 1H10 1 C10 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H20 1 O20 CONECT 1H22 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 C27 C11 H10 CONECT C11 3 O7 C10 C12 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 C28 H14 CONECT C15 3 O9 C14 C16 CONECT C16 4 C15 C29 C17 H16 CONECT C17 4 O10 C16 C18 H17 CONECT C18 4 C17 C19 O11 C30 CONECT C19 4 C18 O11 C20 H19 CONECT C20 4 C19 C31 C21 H20 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT C23 4 C22 1H23 2H23 3H23 CONECT C24 4 C4 1H24 2H24 3H24 CONECT C25 4 C6 1H25 2H25 3H25 CONECT C26 4 C8 1H26 2H26 3H26 CONECT C27 4 C10 1H27 2H27 3H27 CONECT C28 4 C14 1H28 2H28 3H28 CONECT C29 4 O1 C16 1H29 2H29 CONECT C30 4 C18 1H30 2H30 3H30 CONECT C31 4 C20 1H31 2H31 3H31 CONECT C32 4 O4 1H32 2H32 3H32 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET 13T 92 HETNAM 13T 13-DEOXYTEDANOLIDE FORMUL 13T C32 H50 O10 RESIDUE 140 57 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 N 1H2 2H2 CONECT N 3 C2 C3 HN CONECT C3 3 N O3 C4 CONECT O3 1 C3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN 1 N CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 140 57 HETSYN 140 N-HEXADECANOYLGLYCINE HETNAM 140 N-PALMITOYLGLYCINE FORMUL 140 C18 H35 N1 O3 RESIDUE 141 13 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C7 C4 CONECT C7 3 C5 N8 H7 CONECT N8 2 C7 N9 CONECT N9 2 N8 C4 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 H1 CONECT H7 1 C7 CONECT H1 1 N1 END HET 141 13 HETNAM 141 PYRAZOLO[3,4-D]PYRIMIDINE-4,6-DIONE FORMUL 141 C5 H2 N4 O2 RESIDUE 142 30 CONECT NN 3 N CA HNN CONECT N 3 NN 1HN 2HN CONECT CA 4 NN CB CB1 C CONECT CB 4 CA CG 1HB 2HB CONECT CB1 4 CA 1HB1 2HB1 3HB1 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 HOX 1 OXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HNN 1 NN CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 1 CB1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 OE1 CONECT HH 1 OH END HET 142 30 HETSYN 142 KINSON, 3-(3,4-DIHYDROXY-PHENYL)-2-HYDRAZINO-2-METHYL- HETSYN 2 142 PROPIONIC ACID HETNAM 142 CARBIDOPA FORMUL 142 C10 H14 N2 O4 RESIDUE 143 30 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA SG 1HB 2HB 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 1HI 2HI 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 HN2 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD 1 CD CONECT HE 1 CE CONECT HX 1 NX CONECT HI 1 CI CONECT 1HI 1 NI CONECT 2HI 1 NI CONECT HJ1 1 OJ1 END HET 143 30 HETSYN 143 2-AMINO-3-[5-(AMINO-CARBOXY-METHYL)-2,3-DIHYDRO- HETSYN 2 143 ISOXAZOL-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 1H1 2H1 3H1 CONECT N 4 C1 C2 C3 C4 CONECT C2 4 N O2 1H2 2H2 CONECT O2 2 C2 HO2 CONECT C3 4 N O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT C4 4 N O4 1H4 2H4 CONECT O4 2 C4 HO4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HO2 1 O2 CONECT HO3 1 O3 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 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 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT C5 4 C4 C6 O5 H5 CONECT C6 4 C5 N7 C61 H6 CONECT C7 4 N7 C70 1H7 2H7 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 N3 CONECT C9 3 C29 C11 H9 CONECT C11 3 C9 C13 H11 CONECT C13 3 C11 C14 H13 CONECT C14 3 C13 C28 H14 CONECT C28 3 C14 N27 C29 CONECT C29 3 C9 C28 N3 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 N77 C79 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 7HN7 CONECT O1 1 C1 CONECT O4 2 C4 HO4 CONECT O5 2 C5 HO5 CONECT O26 1 C26 CONECT O76 1 C76 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 7HN7 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- HETNAM 2 146 5,6-DIHYDROXY-2-OXO-4,7-BIS(PHENYLMETHYL)-1H-1,3- HETNAM 3 146 DIAZEPINE-1,3(2H)-DIYL]BIS(METHYLENE)]BIS[N-1H- HETNAM 4 146 BENZIMIDAZOL-2-YLBENZAMIDE] 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 1H6 2H6 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' N1' C5' 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H3' 1 C3' CONECT H2' 1 C2' 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 1H2 2H2 CONECT C3 4 O2 C1 1H3 2H3 CONECT C4 4 O3 C1 1H4 2H4 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 O4 C5 1H6 2H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 O5 C7 1H8 2H8 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 END HET 148 33 HETNAM 148 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL- HETNAM 2 148 PROPANE-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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 149 22 HETNAM 149 D-GALCTOPYRANOSYL-1-ON FORMUL 149 C6 H10 O6 RESIDUE 14A 54 CONECT N1 2 HN1 C2 CONECT C2 3 N1 N3 N4 CONECT N3 3 C2 1HN3 2HN3 CONECT N4 3 C2 HN4 O5 CONECT O5 2 N4 C6 CONECT C6 4 O5 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 O9 CONECT O9 2 C8 C10 CONECT C10 3 O9 C11 C15 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 CL16 C13 CONECT C13 3 C12 H13 C14 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 1H20 2H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 1H22 2H22 CONECT C23 4 N19 H23 C27 C24 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C23 C26 1H27 2H27 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H11 1 C11 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 END HET 14A 54 HETNAM 14A N-ALLYL-5-AMIDINOAMINOOXY-PROPYLOXY-3-CHLORO-N- HETNAM 2 14A CYCLOPENTYLBENZAMIDE FORMUL 14A C19 H27 N4 O3 CL1 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 1H7 2H7 CONECT N8 3 C7 C9 H8 CONECT C9 3 N8 C10 N11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT N11 2 C9 H11 CONECT C12 4 C3 N13 1H12 2H12 CONECT N13 3 C12 1H13 2H13 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H8 1 N8 CONECT H11 1 N11 CONECT 1H13 1 N13 CONECT 2H13 1 N13 END HET 14W 28 HETNAM 14W N-(3-(AMINOMETHYL)BENZYL)ACETAMIDINE FORMUL 14W C10 H15 N3 RESIDUE 150 22 CONECT N1 3 C1 1HN1 2HN1 CONECT N2 3 C2 1HN2 2HN2 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 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 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 1H26 2H26 CONECT C28 4 C26 C29 1H28 2H28 CONECT C29 4 C28 N2 C8 H29 CONECT N2 3 C29 S1 H2 CONECT S1 4 N2 C3 O1 O2 CONECT C3 4 S1 1H3C 2H3C 3H3C 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 1H1C 2H1C 3H1C CONECT C17 4 C27 1H17 2H17 3H17 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 1H9C 2H9C CONECT N4 3 C9 C11 C12 CONECT C11 4 N4 C13 1H11 2H11 CONECT C13 4 C11 C14 1H13 2H13 CONECT C14 4 C13 C12 1H14 2H14 CONECT C12 4 N4 C14 1H12 2H12 CONECT O51 2 C30 HO' CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H8 1 C8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT H2 1 N2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 CONECT H7 1 C7 CONECT H27 1 C27 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H6 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 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} HETNAM 3 151 PYRROLIDIN-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 1H2 2H2 CONECT C3 4 C2 O3 C4 H3 CONECT O3 2 C3 HO3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 4 C4 C5A C5B C5C CONECT C5A 4 N5 1H5A 2H5A 3H5A CONECT C5B 4 N5 1H5B 2H5B 3H5B CONECT C5C 4 N5 1H5C 2H5C 3H5C CONECT H1B 1 O1B CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT 3H5B 1 C5B CONECT 1H5C 1 C5C CONECT 2H5C 1 C5C CONECT 3H5C 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 1H16 2H16 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 1H23 2H23 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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- HETNAM 2 153 BENZYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 153 C24 H18 N1 O3 CL2 F3 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 1H16 2H16 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 1H23 2H23 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 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- HETNAM 2 154 DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID FORMUL 154 C29 H21 N1 O4 CL2 S1 RESIDUE 155 53 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 1H19 2H19 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 H13 C4 CONECT C4 3 C13 C5 C3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C1 CONECT C1 3 C6 C2 C20 CONECT C2 3 C1 H2 C3 CONECT C3 3 C4 C2 C10 CONECT C10 3 C3 H10 C11 CONECT C11 3 C12 C10 H11 CONECT C20 3 C1 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 H22 C23 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 H28 C27 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 H25 C24 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 N34 CONECT N34 2 C33 C35 CONECT C35 3 C27 N34 C40 CONECT C40 4 C35 H40 C41 C45 CONECT C41 4 C40 1H41 2H41 3H41 CONECT C45 4 C40 1H45 2H45 3H45 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET 155 53 HETSYN 155 6-[N-(1-ISOPROPYL-3,4-DIHYDRO-7-ISOQUINOLINYL) HETSYN 2 155 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 155 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-3,4- HETNAM 2 155 DIHYDROISOQUINOLIN-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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 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 1H21 2H21 3H21 CONECT C22 4 C14 1H22 2H22 3H22 CONECT C23 4 C17 1H23 2H23 3H23 CONECT C24 4 C17 1H24 2H24 3H24 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT O3 1 C10 CONECT HO2 1 O2 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 H12 1 C12 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 END HET 156 53 HETNAM 156 4-[3-OXO-3-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- HETNAM 2 156 NAPHTHALEN-2-YL)-PROPENYL]-BENZOIC ACID FORMUL 156 C24 H26 O3 RESIDUE 157 38 CONECT C1 4 C2 C16 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 1HN6 2HN6 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 1H11 2H11 CONECT C12 4 C10 C11 1H12 2H12 CONECT C13 4 O9 C10 C14 H13 CONECT C14 4 C11 C13 1H14 2H14 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 C16 H15 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT HO9 1 O9 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 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 1H6 2H6 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 1H1 2H1 3H1 CONECT C9 4 C3 C10 1H9 2H9 CONECT C10 3 C9 O11 O12 CONECT O11 1 C10 CONECT O12 2 C10 H12 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H12 1 O12 CONECT H4 1 N4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 S7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 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 1H5 2H5 CONECT C4 4 C5 S1 1H4 2H4 CONECT S1 2 C4 HS1 CONECT HS1 1 S1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H1 1 N1 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H11 1 C11 CONECT HO3 1 O3 CONECT HO5 1 O5 END HET 159 28 HETNAM 159 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID FORMUL 159 C9 H11 N1 O5 S2 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 1H19 2H19 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 N22 1H21 2H21 CONECT N22 3 C21 C23 C27 CONECT C23 4 N22 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C28 C26 CONECT C28 4 N25 C35 1H28 2H28 CONECT C35 4 C28 C36 1H35 2H35 CONECT C36 4 C35 N37 1H36 2H36 CONECT N37 3 C36 1H37 2H37 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 4 N22 C26 1H27 2H27 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 1H6 2H6 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 N37 CONECT 2H37 1 N37 END HET 15B 74 HETNAM 15B N-{3-[4-(3-AMINO-PROPYL)-PIPERAZIN-1-YL]-PROPYL}-3- HETNAM 2 15B NITRO-5-(GALACTOPYRANOSYL)-BETA-BENZAMIDE FORMUL 15B C23 H37 N5 O9 RESIDUE 15M 67 CONECT C1 3 N O1 C2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 C12 H8 CONECT C9 4 C8 O9 C10 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 O11 C12 H11 CONECT C12 4 C8 C11 C13 H12 CONECT C13 3 C12 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 4 C14 O15 C16 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 3 C17 C23 C19 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 1H24 2H24 3H24 CONECT C25 4 C24 N 1H25 2H25 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HN 1 N CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H1 1 O11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H2 1 O15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 15M 67 HETSYN 15M BIMATOPROST HETNAM 15M (5Z)-7-{(1R,2R,3R,5S)-3,5-DIHYDROXY-2-[(1E,3S)-3- HETNAM 2 15M HYDROXY-5-PHENYLPENT-1-ENYL]CYCLOPENTYL}-N-ETHYLHEPT- HETNAM 3 15M 5-ENAMIDE FORMUL 15M C25 H37 N1 O4 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 1H10 2H10 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 1H11 2H11 CONECT C12 4 C11 O6 1H12 2H12 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 1H13 2H13 CONECT C14 4 C13 O7 1H14 2H14 CONECT O7 2 C14 C15 CONECT C15 4 O7 C16 1H15 2H15 CONECT C16 4 C15 O8 1H16 2H16 CONECT O8 2 C16 C17 CONECT C17 4 O8 C18 1H17 2H17 CONECT C18 4 C17 O9 1H18 2H18 CONECT O9 2 C18 C19 CONECT C19 4 O9 C20 1H19 2H19 CONECT C20 4 C19 O10 1H20 2H20 CONECT O10 2 C20 C21 CONECT C21 4 O10 C22 1H21 2H21 CONECT C22 4 C21 O11 1H22 2H22 CONECT O11 2 C22 C23 CONECT C23 4 O11 C24 1H23 2H23 CONECT C24 4 C23 O12 1H24 2H24 CONECT O12 2 C24 C25 CONECT C25 4 O12 C26 1H25 2H25 CONECT C26 4 C25 O13 1H26 2H26 CONECT O13 2 C26 C27 CONECT C27 4 O13 C28 1H27 2H27 CONECT C28 4 C27 O14 1H28 2H28 CONECT O14 2 C28 C29 CONECT C29 4 O14 C30 1H29 2H29 CONECT C30 4 C29 O15 1H30 2H30 CONECT O15 2 C30 C31 CONECT C31 4 O15 C32 1H31 2H31 CONECT C32 4 C31 O16 1H32 2H32 CONECT O16 2 C32 C33 CONECT C33 4 O16 C34 1H33 2H33 CONECT C34 4 C33 O17 1H34 2H34 CONECT O17 2 C34 C35 CONECT C35 4 O17 C36 1H35 2H35 CONECT C36 4 C35 O18 1H36 2H36 CONECT O18 2 C36 C37 CONECT C37 4 O18 C38 1H37 2H37 CONECT C38 4 C37 O19 1H38 2H38 CONECT O19 2 C38 C39 CONECT C39 4 O19 C40 1H39 2H39 CONECT C40 4 C39 O20 1H40 2H40 CONECT O20 2 C40 C41 CONECT C41 4 O20 C42 1H41 2H41 CONECT C42 4 C41 O21 1H42 2H42 CONECT O21 2 C42 C43 CONECT C43 4 O21 C44 1H43 2H43 CONECT C44 4 C43 O22 1H44 2H44 CONECT O22 2 C44 C45 CONECT C45 4 O22 C46 1H45 2H45 CONECT C46 4 C45 O23 1H46 2H46 CONECT O23 2 C46 C47 CONECT C47 4 O23 C48 1H47 2H47 CONECT C48 4 C47 O24 1H48 2H48 CONECT O24 2 C48 C49 CONECT C49 4 O24 C50 1H49 2H49 CONECT C50 4 C49 O25 1H50 2H50 CONECT O25 2 C50 C51 CONECT C51 4 O25 C52 1H51 2H51 CONECT C52 4 C51 O26 1H52 2H52 CONECT O26 2 C52 C53 CONECT C53 4 O26 C54 1H53 2H53 CONECT C54 4 C53 O27 1H54 2H54 CONECT O27 2 C54 C55 CONECT C55 4 O27 C56 1H55 2H55 CONECT C56 4 C55 O28 1H56 2H56 CONECT O28 2 C56 C57 CONECT C57 4 O28 C58 1H57 2H57 CONECT C58 4 C57 O29 1H58 2H58 CONECT O29 2 C58 C59 CONECT C59 4 O29 C60 1H59 2H59 CONECT C60 4 C59 O30 1H60 2H60 CONECT O30 2 C60 C61 CONECT C61 4 O30 C62 1H61 2H61 CONECT C62 4 C61 O31 1H62 2H62 CONECT O31 2 C62 C63 CONECT C63 4 O31 C64 1H63 2H63 CONECT C64 4 C63 O32 1H64 2H64 CONECT O32 2 C64 C65 CONECT C65 4 O32 C66 1H65 2H65 CONECT C66 4 C65 O33 1H66 2H66 CONECT O33 2 C66 C67 CONECT C67 4 O33 C68 1H67 2H67 CONECT C68 4 C67 O34 1H68 2H68 CONECT O34 2 C68 CM CONECT CM 4 O34 1HCM 2HCM 3HCM 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 1H64 1 C64 CONECT 2H64 1 C64 CONECT 1H65 1 C65 CONECT 2H65 1 C65 CONECT 1H66 1 C66 CONECT 2H66 1 C66 CONECT 1H67 1 C67 CONECT 2H67 1 C67 CONECT 1H68 1 C68 CONECT 2H68 1 C68 CONECT 1HCM 1 CM CONECT 2HCM 1 CM CONECT 3HCM 1 CM END HET 15P 244 HETSYN 15P PEG 1500 HETNAM 15P POLYETHYLENE GLYCOL (N=34) FORMUL 15P C69 H140 O35 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 1H25 2H25 3H25 CONECT C22 3 C21 C23 H22 CONECT C23 3 C19 C22 H23 CONECT N17 3 C18 C16 H17 CONECT C16 4 N17 C15 1H16 2H16 CONECT C15 4 C16 S14 1H15 2H15 CONECT S14 2 C15 S13 CONECT S13 2 S14 C12 CONECT C12 4 S13 C8 1H12 2H12 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 1H1 2H1 3H1 CONECT C29 4 C3 C30 1H29 2H29 CONECT C30 3 C29 O31 O32 CONECT O31 2 C30 H31 CONECT O32 1 C30 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 N17 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H31 1 O31 END HET 160 59 HETNAM 160 3-(3-{2-[(5-METHANESULFONYL-THIOPHENE-2-CARBONYL)- HETNAM 2 160 AMINO]-ETHYLDISULFANYLMETHYL}- BENZENESULFONYLAMINO)- HETNAM 3 160 4-OXO-PENTANOIC ACID FORMUL 160 C20 H24 N2 O8 S5 RESIDUE 161 52 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 O24 C3 CONECT O24 1 C2 CONECT C3 4 C2 C25 N4 H3 CONECT C25 4 C3 C26 1H25 2H25 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 1H12 2H12 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H3 1 C3 CONECT H4 1 N4 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 N13 CONECT H16 1 C16 CONECT H32 1 O32 CONECT H23 1 O23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H28 1 O28 END HET 161 52 HETNAM 161 5-[4-(1-CARBOXYMETHYL-2-OXO-PROPYLCARBAMOYL)- HETNAM 2 161 BENZYLSULFAMOYL]-2-HYDROXY-BENZOIC ACID FORMUL 161 C20 H20 N2 O9 S1 RESIDUE 162 65 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C 1H1 2H1 CONECT C1 3 C N2 C4 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 1H2 2H2 3H2 CONECT C3 3 N2 C5 H3 CONECT C4 3 C1 C5 H4 CONECT C5 3 C3 C4 C6 CONECT C6 4 C5 N3 1H6 2H6 CONECT N3 3 C6 C7 HN3 CONECT C7 3 N3 O C8 CONECT O 1 C7 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 C8 C11 C12 CONECT C12 3 N4 O1 C13 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C15 C19 1H20 2H20 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 1H21 2H21 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT H 1 N CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H5 1 N5 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HO2 1 O2 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- HETNAM 3 162 ETHYLAMINO)-ACETIC ACID FORMUL 162 C23 H32 N6 O4 RESIDUE 163 65 CONECT N 2 C H CONECT C 3 N N1 C1 CONECT N1 3 C 1H1 2H1 CONECT C1 3 C N2 C3 CONECT N2 3 C1 C2 C5 CONECT C2 4 N2 1H2 2H2 3H2 CONECT C3 3 C1 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 N2 C4 C6 CONECT C6 4 C5 N3 1H6 2H6 CONECT N3 3 C6 C7 HN3 CONECT C7 3 N3 O C8 CONECT O 1 C7 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 C8 C11 C12 CONECT C12 3 N4 O1 C13 CONECT O1 1 C12 CONECT C13 4 C12 C14 N5 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 C20 H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C15 C19 1H20 2H20 CONECT N5 3 C13 C21 H5 CONECT C21 4 N5 C22 1H21 2H21 CONECT C22 3 C21 O2 O3 CONECT O2 2 C22 HO2 CONECT O3 1 C22 CONECT H 1 N CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H5 1 N5 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HO2 1 O2 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- HETNAM 3 163 ETHYLAMINO)-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 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 O5 O4 CONECT O5 2 C11 HO5 CONECT O4 1 C11 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HO5 1 O5 END HET 164 29 HETNAM 164 2-(3-CARBOXYPROPIONYL)-6-HYDROXY-CYCLOHEXA-2,4-DIENE HETNAM 2 164 CARBOXYLIC ACID FORMUL 164 C11 H12 O6 RESIDUE 165 74 CONECT N19 3 C23 C18 C20 CONECT C23 4 N19 C24 H23 C22 CONECT C22 4 C23 C21 1H22 2H22 CONECT C21 4 C22 C20 1H21 2H21 CONECT C20 4 N19 C21 1H20 2H20 CONECT C24 3 C23 N25 O39 CONECT O39 1 C24 CONECT N25 3 C24 C26 H25 CONECT C26 3 N25 C27 C31 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 1H35 2H35 CONECT N32 2 C33 C29 CONECT C29 3 C30 N32 C28 CONECT C28 3 C29 H28 C27 CONECT C27 3 C26 C28 H27 CONECT C18 3 N19 O38 C10 CONECT O38 1 C18 CONECT C10 4 C18 H10 N9 C11 CONECT N9 3 C10 HN9 S8 CONECT S8 4 N9 O36 O37 C7 CONECT O36 1 S8 CONECT O37 1 S8 CONECT C7 4 S8 1H7 2H7 C5 CONECT C5 3 C7 C4 C6 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 C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 H12 C13 C17 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C12 C16 1H17 2H17 CONECT 1H35 1 N35 CONECT 2H35 1 N35 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H25 1 N25 CONECT H23 1 C23 CONECT H10 1 C10 CONECT HN9 1 N9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H31 1 C31 END HET 165 74 HETNAM 165 N-(BENZYLSULFONYL)-3-CYCLOHEXYLALANYL-N-(2-AMINO-1,3- HETNAM 2 165 BENZOTHIAZOL-6-YL)PROLINAMIDE FORMUL 165 C28 H35 N5 O4 S2 RESIDUE 166 54 CONECT C1 4 C2 C16 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 2H6 1H6 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 2H14 1H14 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 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 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 H8A 1 O8A CONECT H54 1 O54 CONECT H16 1 C16 CONECT 2H6 1 N6 CONECT 1H6 1 N6 CONECT HN7 1 N7 END HET 166 54 HETSYN 166 GR166081 HETNAM 166 6-CARBAMIMIDOYL-2-[2-HYDROXY-6-(4-HYDROXY-PHENYL)- HETNAM 2 166 INDAN-1-YL]-HEXANOIC ACID FORMUL 166 C22 H26 N2 O4 RESIDUE 167 57 CONECT C1 4 C2 C16 2H1 1H1 CONECT C2 4 C1 C3 2H2 1H2 CONECT C3 4 C2 C4 2H3 1H3 CONECT C4 4 C3 C5 2H4 1H4 CONECT C5 3 C4 N6 N7 CONECT N6 3 C5 2H6 1H6 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 2H14 1H14 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 3H53 2H53 1H53 CONECT O54 2 C45 C53 CONECT C16 4 C1 C10 C15 H16 CONECT C15 3 O8 O8A C16 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT H8 1 O8A CONECT H9 1 O9 CONECT H10 1 C10 CONECT H13 1 C13 CONECT 2H14 1 C14 CONECT 1H14 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 3H53 1 C53 CONECT 2H53 1 C53 CONECT 1H53 1 C53 CONECT H16 1 C16 CONECT 2H6 1 N6 CONECT 1H6 1 N6 CONECT HN7 1 N7 END HET 167 57 HETSYN 167 GR167088 HETNAM 167 6-CARBAMIMIDOYL-2-[2-HYDROXY-5-(3-METHOXY-PHENYL)- HETNAM 2 167 INDAN-1-YL]-HEXANOIC ACID FORMUL 167 C23 H28 N2 O4 RESIDUE 168 59 CONECT C2 4 C1 1H2 2H2 3H2 CONECT C1 3 C2 O1 OP1 CONECT O1 1 C1 CONECT OP1 2 C1 CP2 CONECT CP2 4 OP1 CP3 1HP2 2HP2 CONECT CP3 4 CP2 NP4 1HP3 2HP3 CONECT NP4 3 CP3 CP5 HP4 CONECT CP5 3 NP4 OP5 CP6 CONECT OP5 1 CP5 CONECT CP6 4 CP5 CP7 1HP6 2HP6 CONECT CP7 4 CP6 NP8 1HP7 2HP7 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 0HPA CONECT CPB 4 CPA CPD CPE CPC CONECT CPD 4 CPB 1HPD 2HPD 3HPD CONECT CPE 4 CPB 1HPE 2HPE 3HPE CONECT CPC 4 CPB OA6 1HPC 2HPC 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 1HT3 2HT3 3HT3 CONECT CT4 4 CT2 1HT4 2HT4 3HT4 CONECT CT5 4 CT2 1HT5 2HT5 3HT5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP3 1 CP3 CONECT 2HP3 1 CP3 CONECT HP4 1 NP4 CONECT 1HP6 1 CP6 CONECT 2HP6 1 CP6 CONECT 1HP7 1 CP7 CONECT 2HP7 1 CP7 CONECT HP8 1 NP8 CONECT HPA 1 CPA CONECT 0HPA 1 OPA CONECT 1HPD 1 CPD CONECT 2HPD 1 CPD CONECT 3HPD 1 CPD CONECT 1HPE 1 CPE CONECT 2HPE 1 CPE CONECT 3HPE 1 CPE CONECT 1HPC 1 CPC CONECT 2HPC 1 CPC CONECT 1HT3 1 CT3 CONECT 2HT3 1 CT3 CONECT 3HT3 1 CT3 CONECT 1HT4 1 CT4 CONECT 2HT4 1 CT4 CONECT 3HT4 1 CT4 CONECT 1HT5 1 CT5 CONECT 2HT5 1 CT5 CONECT 3HT5 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 C4 N7 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C4 4 C2 1H4 2H4 3H4 CONECT N1 3 C5 C7 C18 CONECT C5 4 N1 C6 1H5 2H5 CONECT C6 4 C5 N2 1H6 2H6 CONECT C7 4 N1 C8 1H7 2H7 CONECT C8 4 C7 N2 1H8 2H8 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 N4 1H15 2H15 CONECT N4 3 C15 C16 HN4 CONECT C16 3 N4 N5 N6 CONECT N5 3 C16 1HN5 5HN5 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT HN7 1 N7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN3 1 N3 CONECT HO3 1 O3 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT HN4 1 N4 CONECT HN6 1 N6 CONECT 1HN5 1 N5 CONECT 5HN5 1 N5 END HET 169 63 HETNAM 169 1-(4-TERT-BUTYLCARBAMOYL-PIPERAZINE-1-CARBONYL)-3-(3- HETNAM 2 169 GUANIDINO-PROPYL)-4-OXO-AZETIDINE-2-CARBOXYLIC ACID FORMUL 169 C18 H33 N7 O5 RESIDUE 16A 62 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N1 1H16 2H16 CONECT N1 4 C16 C17 C18 C19 CONECT C17 4 N1 1H17 2H17 3H17 CONECT C18 4 N1 1H18 2H18 3H18 CONECT C19 4 N1 1H19 2H19 3H19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 END HET 16A 62 HETNAM 16A CETYL-TRIMETHYL-AMMONIUM FORMUL 16A C19 H42 N1 1+ RESIDUE 16C 105 CONECT O19 1 C19 CONECT C19 3 O19 C20 N2 CONECT N2 3 C19 C2 HN2 CONECT C2 4 N2 C1 C3 H2 CONECT C1 4 C2 O1 1H1 2H1 CONECT O1 2 C1 HO1 CONECT C3 4 C2 O3 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT O3 2 C3 HO3 CONECT C20 4 C19 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 16C 105 HETSYN 16C C16-CERAMIDE, N-PALMITOYL-D-ERYTHRO-SPHINGOSINE, (2S, HETSYN 2 16C 3R,4E)-2-PALMITOYLAMINOOCTADEC-4-ENE-1,3-DIOL, (2S,3R, HETSYN 3 16C 4E)-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 31HN1 2HN1 C1 CONECT C1 4 N1 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 N2 CONECT N2 3 C6 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 16D 24 HETSYN 16D 1,6-DIAMINOHEXANE HETNAM 16D HEXANE-1,6-DIAMINE FORMUL 16D C6 H16 N2 RESIDUE 16G 35 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 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 2HOP CONECT O3P 2 P 3HOP CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO1 1 O1 CONECT HO4 1 O4 CONECT HO3 1 O3 END HET 16G 35 HETSYN 16G 16G HETNAM 16G N-ACETYL-D-GLUCOSAMINE-6-PHOSPHATE FORMUL 16G C8 H16 N1 O9 P1 RESIDUE 16P 50 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 O1 1H2 2H2 CONECT O1 2 C2 C3 CONECT C3 4 O1 C4 1H3 2H3 CONECT C4 4 C3 O2 1H4 2H4 CONECT O2 2 C4 C5 CONECT C5 4 O2 C6 1H5 2H5 CONECT C6 4 C5 O3 1H6 2H6 CONECT O3 2 C6 C7 CONECT C7 4 O3 C8 1H7 2H7 CONECT C8 4 C7 O4 1H8 2H8 CONECT O4 2 C8 C9 CONECT C9 4 O4 C10 1H9 2H9 CONECT C10 4 C9 O5 1H10 2H10 CONECT O5 2 C10 C11 CONECT C11 4 O5 C12 1H11 2H11 CONECT C12 4 C11 O6 1H12 2H12 CONECT O6 2 C12 C13 CONECT C13 4 O6 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET 16P 50 HETNAM 16P 3,6,9,12,15,18-HEXAOXAICOSANE FORMUL 16P C14 H30 O6 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 1H1 2H1 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 1H33 2H33 CONECT C34 3 C33 N37 O38 CONECT N37 3 C34 C39 H37 CONECT O38 1 C34 CONECT C39 4 N37 C40 1H39 2H39 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN1 1 N18 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H25 1 C25 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H37 1 N37 CONECT 1H39 1 C39 CONECT 2H39 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) HETNAM 2 170 ETHYL]AMINO}-2-OXOPYRAZIN-1(2H)-YL]-N-[5-CHLORO-2-(1H- HETNAM 3 170 TETRAZOL-1-YL)BENZYL]ACETAMIDE FORMUL 170 C21 H17 N9 O3 CL2 F2 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 1H1 2H1 CONECT C2 4 C1 S 1H2 2H2 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 H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HN 1 N CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO 1 O3 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 1H14 2H14 CONECT O17 2 C1 H17 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H12 1 N12 CONECT HC5 1 C5 CONECT HC2 1 C2 CONECT HC6 1 C6 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 H1D 1 C1D CONECT H2D 1 C2D CONECT H1E 1 C1E CONECT H2E 1 C2E CONECT H3 1 C3 CONECT HOX 1 O1B 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 3CL4 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 HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 END HET 174 15 HETNAM 174 4-CHLORO-BENZOIC ACID FORMUL 174 C7 H5 O2 CL1 RESIDUE 175 31 CONECT N 3 C0 H HN2 CONECT C0 4 N C2 CB HC0 CONECT C2 4 C0 N2 N0 H2 CONECT CB 4 C0 1HB 2HB 3HB CONECT N2 3 C2 C3 2HN CONECT C3 4 N2 C5 C4 H3 CONECT C5 3 C3 O6 N0 CONECT O6 1 C5 CONECT C4 4 C3 N5 1H4 2H4 CONECT N0 3 C2 C5 CA CONECT CA 4 N0 C 1HA 2HA CONECT N5 3 C4 1HN5 2HN5 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 2HN 1 N2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H2 1 C2 CONECT HC0 1 C0 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT H 1 N CONECT HN2 1 N 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 N0 3 CA0 1HN0 2HN0 CONECT CA0 4 N0 CB0 C0 HA0 CONECT CB0 4 CA0 CG1 CG2 HB0 CONECT CG1 3 CB0 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 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 C0 3 CA0 O0 N CONECT O0 1 C0 CONECT N 3 C0 CD CA CONECT CD 4 N CG 1HD 2HD CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CD CB 1HG 2HG CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' HN' CONECT CA' 4 N' CB' 1HA1 2HA1 CONECT CB' 3 CA' CG' CG* CONECT CG' 3 CB' CD' CL1 CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CD* HE' CONECT CD* 3 CE' CG* CL2 CONECT CG* 3 CB' CD* HG* CONECT CL1 1 CG' CONECT CL2 1 CD* CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN' 1 N' CONECT 1HA1 1 CA' CONECT 2HA1 1 CA' CONECT HD' 1 CD' CONECT HE' 1 CE' CONECT HG* 1 CG* CONECT 1HN0 1 N0 CONECT 2HN0 1 N0 CONECT HA0 1 CA0 CONECT HB0 1 CB0 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HZ1 1 CZ1 CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HE3 1 CE3 CONECT HZ2 1 CZ2 CONECT HE4 1 CE4 CONECT HD4 1 CD4 END HET 176 61 HETNAM 176 1-(2-AMINO-3,3-DIPHENYL-PROPIONYL)-PYRROLIDINE-3- HETNAM 2 176 CARBOXYLIC ACID 2,5-DICHLORO-BENZYLAMIDE FORMUL 176 C27 H27 N3 O2 CL2 RESIDUE 177 68 CONECT CB0 4 CG1 CG2 CA0 HB0 CONECT CG1 4 CB0 CD1 1HG1 2HG1 CONECT CG2 4 CB0 CD2 1HG2 2HG2 CONECT CD1 4 CG1 CE0 1HD1 2HD1 CONECT CD2 4 CG2 CE0 1HD2 2HD2 CONECT CE0 4 CD1 CD2 1HE0 2HE0 CONECT C0 3 O0 CA0 N CONECT O0 1 C0 CONECT N0 3 CA0 1H0 2H0 CONECT CA0 4 CB0 C0 N0 HA0 CONECT N 3 C0 CD CA CONECT CD 4 N CG 1HD 2HD CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CD CB 1HG 2HG CONECT C 3 CA O N' CONECT O 1 C CONECT N' 3 C CA' H' CONECT CA' 4 N' CB' 1HA' 2HA' CONECT CB' 3 CA' CG' CG* CONECT CG' 3 CB' CD' OL CONECT CD' 3 CG' CE' HD' CONECT CE' 3 CD' CD* HE' CONECT CD* 3 CE' CG* CL CONECT CG* 3 CB' CD* HG* CONECT CL 1 CD* CONECT OL 2 CG' CF CONECT CF 4 OL CH 1HF 2HF CONECT CH 3 CF OH N2 CONECT OH 1 CH CONECT N2 3 CH CM HN2 CONECT CM 4 N2 CN 1HM 2HM CONECT CN 4 CM 1HN 2HN 3HN CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HA0 1 CA0 CONECT 1H0 1 N0 CONECT 2H0 1 N0 CONECT HB0 1 CB0 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 1HE0 1 CE0 CONECT 2HE0 1 CE0 CONECT H' 1 N' CONECT 1HA' 1 CA' CONECT 2HA' 1 CA' CONECT HG* 1 CG* CONECT HE' 1 CE' CONECT HD' 1 CD' CONECT 1HF 1 CF CONECT 2HF 1 CF CONECT HN2 1 N2 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 3HN 1 CN END HET 177 68 HETNAM 177 1-[2-AMINO-2-CYCLOHEXYL-ACETYL]-PYRROLIDINE-3- HETNAM 2 177 CARBOXYLIC ACID 5-CHLORO-2-(2-ETHYLCARBAMOYL-ETHOXY)- HETNAM 3 177 BENZYLAMIDE FORMUL 177 C24 H35 N4 O4 CL1 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 1H2B 2H2B 3H2B CONECT C2G 4 C2A 1H2G 2H2G 3H2G 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 1H2Y 2H2Y 3H2Y CONECT C2Z 4 C2X 1H2Z 2H2Z 3H2Z 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 H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 3H2B 1 C2B CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 3H2G 1 C2G CONECT HO' 1 O' CONECT H3' 1 C3' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT H2X 1 C2X CONECT 1H2Y 1 C2Y CONECT 2H2Y 1 C2Y CONECT 3H2Y 1 C2Y CONECT 1H2Z 1 C2Z CONECT 2H2Z 1 C2Z CONECT 3H2Z 1 C2Z END HET 178 43 HETNAM 178 4-(4-HYDROXY-3-ISOPROPYLPHENYLTHIO)-2-ISOPROPYLPHENOL FORMUL 178 C18 H22 O2 S1 RESIDUE 17H 51 CONECT C2 4 C3 1H2 2H2 C1 CONECT C4 3 C5 H4 C3 CONECT C7 4 C6 C8 1H7 2H7 CONECT C6 4 C7 C5 1H6 2H6 CONECT C9 3 C8 C11 C10 CONECT C11 3 C9 H11 C12 CONECT C1 4 C2 C10 1H1 2H1 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 H12 C13 CONECT C13 4 C12 C17 C14 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 O17 C20 CONECT C18 4 C13 1H18 2H18 C22 CONECT C22 4 C18 1H22 2H22 3H22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C20 4 C17 C21 1H20 2H20 CONECT O3 1 C3 CONECT O17 2 C17 H17 CONECT H17 1 O17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H4 1 C4 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 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 17M 43 CONECT CAR 4 CAB 1HAR 2HAR 3HAR CONECT CAB 4 CAR CAP CAA CAD CONECT CAP 4 CAB CAJ 1HAP 2HAP CONECT CAJ 4 CAP CAF 1HAJ 2HAJ 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 1HAQ 2HAQ CONECT CAC 4 CAQ CAA 1HAC 2HAC CONECT CAA 4 CAB CAC OAU CAS CONECT CAS 4 CAA 1HAS 2HAS 3HAS CONECT OAU 2 CAA HAU CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 3HAR 1 CAR CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAJ 1 CAJ CONECT 2HAJ 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 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 3HAS 1 CAS CONECT HAU 1 OAU END HET 17M 43 HETNAM 17M 17-METHYL-17-ALPHA-DIHYDROEQUILENIN FORMUL 17M C19 H22 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 1H3 2H3 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 C16 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N2 1H14 2H14 CONECT N2 3 C14 C15 HN2 CONECT C15 4 N2 C16 1H15 2H15 CONECT C16 4 C12 C15 1H16 2H16 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 HN3 1 N3 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN1 1 N1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT HN2 1 N2 END HET 180 60 HETSYN 180 MERCK L739758 HETNAM 180 2-(S)-[N-(3-PYRIDYLSULFONYL)AMINO]-3-[[2-CARBONYL-5- HETNAM 2 180 [2-(PIPERIDIN-4-YL)ETHYL]-THIENO[2,3-B]THIOPHENEYL] HETNAM 3 180 AMINO]-PROPIONIC ACID FORMUL 180 C22 H26 N4 O5 S3 RESIDUE 181 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK 1HAJ 2HAJ CONECT CAK 4 CAJ OAN 1HAK 2HAK CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT 1HAL 2HAL 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 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET 181 34 HETNAM 181 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLTHIO)PYRIMIDINE- HETNAM 2 181 2,4(1H,3H)-DIONE FORMUL 181 C13 H14 N2 O4 S1 RESIDUE 182 34 CONECT OAC 2 CAJ HAC CONECT CAJ 4 OAC CAK 1HAJ 2HAJ CONECT CAK 4 CAJ OAN 1HAK 2HAK CONECT OAN 2 CAK CAL CONECT CAL 4 OAN NAT 1HAL 2HAL 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 3SE 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 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT HAI 1 CAI CONECT HAM 1 NAM CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF CONECT HAH 1 CAH END HET 182 34 HETNAM 182 1-((2-HYDROXYETHOXY)METHYL)-5-(PHENYLSELANYL) HETNAM 2 182 PYRIMIDINE-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 1HAN 2HAN CONECT CAO 4 CAN OAT 1HAO 2HAO CONECT OAT 2 CAO CAR CONECT CAR 4 OAT NBC 1HAR 2HAR 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 1HAQ 2HAQ 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 1HAP 2HAP 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 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAS 1 NAS CONECT HAY 1 CAY CONECT HAH 1 CAH CONECT HAK 1 CAK CONECT HAL 1 CAL CONECT HAM 1 CAM CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAI 1 CAI CONECT HAJ 1 CAJ END HET 183 50 HETNAM 183 1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL) HETNAM 2 183 PYRIMIDINE-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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C19 1H25 2H25 3H25 CONECT C26 4 C19 1H26 2H26 3H26 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 HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H12 1 C12 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 184 57 HETSYN 184 BMS184394 HETNAM 184 6-[HYDROXY-(5,5,8,8-TETRAMETHYL-5,6,7,8-TETRAHYDRO- HETNAM 2 184 NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2-CARBOXYLIC ACID FORMUL 184 C26 H28 O3 RESIDUE 185 45 CONECT C1 3 O17 C6 C2 CONECT O17 2 C1 C13 CONECT C2 3 C1 C3 C2' CONECT C2' 4 C2 1H2' 2H2' 3H2' 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 1H6' 2H6' 3H6' CONECT C13 3 O17 N12 C14 CONECT N12 2 C13 C11 CONECT C11 3 N12 N16 N5 CONECT N5 3 C11 HN5 C21 CONECT N16 2 C11 C15 CONECT C15 3 N16 C18 C14 CONECT C18 4 C15 O18 1H18 2H18 CONECT C14 3 C13 C15 BR CONECT C21 3 N5 C26 C22 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 H18 1 O18 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT HN5 1 N5 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H23 1 C23 CONECT H22 1 C22 END HET 185 45 HETNAM 185 (6-[4-(AMINOMETHYL)-2,6-DIMETHYLPHENOXY]-2-{[4- HETNAM 2 185 (AMINOMETHYL)PHENYL]AMINO}-5-BROMOPYRIMIDIN-4-YL) HETNAM 3 185 METHANOL FORMUL 185 C21 H16 N5 O2 BR1 RESIDUE 186 54 CONECT O34 1 C18 CONECT C18 3 O34 O26 N17 CONECT O26 2 C18 C27 CONECT C27 4 O26 C28 1H27 2H27 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 1H16 2H16 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 1H14 2H14 3H14 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 H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H11 1 N11 CONECT H13 1 C13 CONECT H17 1 N17 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H25 1 C25 END HET 186 54 HETNAM 186 [1-(1-METHYL-4,5-DIOXO-PENT-2-ENYLCARBAMOYL)-2-PHENYL- HETNAM 2 186 ETHYL]-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 1HN4 2HN4 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 HN3 1 N3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H12 1 C12 CONECT HN5 1 N5 CONECT H14 1 C14 CONECT H18 1 C18 CONECT H22 1 C22 CONECT H15 1 C15 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 HETNAM 3 187 -5-CARBOXAMIDE FORMUL 187 C25 H17 N7 O1 F4 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 4FE3 C15 C17 C18 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 1H13 2H13 CONECT C14 4 N1 C13 C15 H14 CONECT C15 4 S2 N2 C14 H15 CONECT C16 4 S2 C17 1H16 2H16 CONECT C17 4 N2 C16 C19 H17 CONECT C18 4 N2 1H18 2H18 3H18 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 188 36 HETNAM 188 PYOCHELIN FE(III) FORMUL 188 C14 H14 N2 O3 FE1 S2 1+ 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 1H20 2H20 CONECT C21 4 C20 C25 C22 H21 CONECT C25 4 C21 C26 C24 H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C35 C28 CONECT C35 3 N27 O46 C36 CONECT O46 1 C35 CONECT C36 4 C35 O37 1H36 2H36 CONECT O37 2 C36 C38 CONECT C38 3 O37 C43 C39 CONECT C43 3 C38 C45 C42 CONECT C45 4 C43 1H45 2H45 3H45 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 1H44 2H44 3H44 CONECT C24 4 C25 N23 1H24 2H24 CONECT N23 3 C24 C22 H23 CONECT C22 4 C21 N23 1H22 2H22 CONECT C3 3 C4 C2 H3 CONECT C2 3 C1 C3 H2 CONECT C16 4 C17 1H16 2H16 3H16 CONECT C17 4 C16 C19 C18 H17 CONECT C19 4 N13 C17 1H19 2H19 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C28 4 N27 C29 1H28 2H28 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 H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 N23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 END HET 189 84 HETNAM 189 N-BENZYL-2-(2,6-DIMETHYLPHENOXY)-N-[((3R,4S)-4-{ HETNAM 2 189 [ISOBUTYL(PHENYLSULFONYL)AMINO]METHYL}PYRROLIDIN-3-YL) HETNAM 3 189 METHYL]ACETAMIDE FORMUL 189 C33 H43 N3 O4 S1 RESIDUE 190 77 CONECT C4 3 C3 C5 O9 CONECT C3 3 C4 C8 C2 CONECT C8 4 C3 1H8 2H8 3H8 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 1H7 2H7 3H7 CONECT O9 2 C4 C10 CONECT C10 4 O9 C11 1H10 2H10 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 1H16 2H16 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 1H24 2H24 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 1H26 2H26 CONECT C27 4 C26 C28 C29 H27 CONECT C28 4 C27 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT 1H16 1 C16 CONECT 2H16 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H35 1 C35 CONECT H36 1 C36 END HET 190 77 HETNAM 190 N-{(1S)-1-(3-BROMOBENZYL)-4-[(4-BROMOPHENYL)SULFONYL]- HETNAM 2 190 6-METHYL-2-OXOHEPTYL}-2-(2,6-DIMETHYLPHENOXY)ACETAMIDE FORMUL 190 C31 H37 N1 O5 BR1 F1 S1 RESIDUE 191 93 CONECT C3 4 C2 1H3 2H3 3H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 3 C2 O1 S4 CONECT O1 1 C1 CONECT S4 2 C1 C5 CONECT C5 4 S4 C6 1H5 2H5 CONECT C6 4 C5 N7 1H6 2H6 CONECT N7 3 C6 C8 H7 CONECT C8 3 N7 O8 C9 CONECT O8 1 C8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 N11 1H10 2H10 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 1H17 2H17 3H17 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 O20 1H19 2H19 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* 1H5* 2H5* 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* 2HO* 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 1H41 2H41 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 N7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 N11 CONECT H14 1 C14 CONECT H15 1 O15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H22 1 O22 CONECT H27 1 O27 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H32 1 O32 CONECT H33 1 O33 CONECT H38 1 C38 CONECT H30 1 C30 CONECT 1H41 1 N41 CONECT 2H41 1 N41 CONECT H39 1 N39 END HET 191 93 HETNAM 191 PROPIONYL COENZYME A FORMUL 191 C24 H41 N7 O17 P3 S1 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 1HB1 2HB1 CONECT CG 4 CB1 CB2 1HG 2HG CONECT CB2 4 CA CG 1HB2 2HB2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1HG 1 CG CONECT 2HG 1 CG END HET 192 17 HETNAM 192 1-AMINOCYCLOBUTANECARBOXLIC ACID FORMUL 192 C5 H9 N1 O2 RESIDUE 193 28 CONECT N 3 H HN2 CA CONECT CA 4 N HA CB C CONECT CB 4 CA 2HB CG 1HB CONECT CG 4 CB 2HG ND 1HG CONECT ND 3 CG HD CE CONECT CE 3 ND OE CZ CONECT OE 1 CE CONECT CZ 4 CE 2HZ CT 1HZ CONECT CT 4 CZ 2HT NH 1HT 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 2HB 1 CB CONECT 2HG 1 CG CONECT HD 1 ND CONECT 2HZ 1 CZ CONECT 2HT 1 CT CONECT HH 1 NH CONECT HH2 1 NH CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 1HG 1 CG CONECT 1HZ 1 CZ CONECT 1HT 1 CT 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 HO1 1 O1 CONECT HO5 1 O5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H4 1 C4 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 HO3 1 O3 CONECT HO5 1 O5 CONECT H8 1 C8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT HN1 1 N1 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 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 C6 O10 C2 CONECT C2 3 C1 F11 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C12 C5 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 C20 C15 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 O29 C23 CONECT C23 3 C15 C22 H23 CONECT C27 2 C16 N28 CONECT N28 1 C27 CONECT O29 2 C22 H29 CONECT H29 1 O29 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H23 1 C23 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H10 1 O10 CONECT H3 1 C3 END HET 196 31 HETNAM 196 3-(3-FLUORO-4-HYDROXYPHENYL)-7-HYDROXY-1-NAPHTHONITRILE FORMUL 196 C17 H10 N1 O2 F1 RESIDUE 197 74 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 H2 C3 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 1H7 2H7 C8 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 1H13 2H13 3H13 CONECT O14 1 C12 CONECT O15 1 C9 CONECT C16 4 N10 C22 C17 H16 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 N21 CONECT N21 3 C20 C22 C23 CONECT C22 3 C16 N21 O25 CONECT C23 4 N21 C24 1H23 2H23 CONECT C24 3 C23 C50 C46 CONECT O25 1 C22 CONECT C46 3 C24 H46 C47 CONECT C47 3 C46 H47 C48 CONECT C48 3 C47 C49 C55 CONECT C49 3 C48 C50 H49 CONECT C50 3 C24 C49 H50 CONECT C55 3 C48 C60 C56 CONECT C56 3 C55 H56 C57 CONECT C57 3 C56 H57 C58 CONECT C58 3 C57 H58 C59 CONECT C59 3 C58 H59 C60 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 H71 O72 CONECT O72 1 C71 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H58 1 C58 CONECT H57 1 C57 CONECT H56 1 C56 CONECT H47 1 C47 CONECT H46 1 C46 CONECT H50 1 C50 CONECT H49 1 C49 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H10 1 N10 CONECT H11 1 N11 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 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 1H13 2H13 CONECT C11 4 C13 O11 C12 C10 CONECT O11 2 C11 H11 CONECT C12 4 C11 1H12 2H12 3H12 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 H2 1 C2 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN9 1 N9 CONECT H11 1 O11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 END HET 198 43 HETSYN 198 (2R)-N-[4-CYANO-3-(TRIFLUOROMETHYL)PHENYL]-3-[(4- HETSYN 2 198 FLUOROPHENYL)SULFONYL]-2-HYDROXY-2-METHYLPROPANAMIDE HETNAM 198 R-BICALUTAMIDE FORMUL 198 C18 H14 N2 O4 F4 S1 RESIDUE 199 55 CONECT C01 3 C02 C09 H01 CONECT C02 3 C01 C15 C03 CONECT C03 3 C02 N04 H03 CONECT N04 2 C03 C05 CONECT C05 3 N04 C09 N06 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 C16 C12 H11 CONECT C12 3 C11 N30 C13 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 C24 C20 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 N30 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C31 C28 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 N30 1H29 2H29 CONECT N30 3 C12 C25 C29 CONECT C31 4 N27 1H31 2H31 3H31 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H01 1 C01 CONECT H06 1 N06 CONECT H07 1 C07 CONECT H10 1 N10 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H03 1 C03 END HET 199 55 HETNAM 199 N-{5-[4-(4-METHYLPIPERAZIN-1-YL)PHENYL]-1H-PYRROLO[2, HETNAM 2 199 3-B]PYRIDIN-3-YL}NICOTINAMIDE FORMUL 199 C24 H24 N6 O1 RESIDUE 19A 37 CONECT C1 4 N2 1H1 2H1 3H1 CONECT N2 3 C1 C4 C3 CONECT C3 4 N2 1H3 2H3 3H3 CONECT C4 3 N2 O5 C6 CONECT O5 1 C4 CONECT C6 3 C4 N10 C7 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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- HETNAM 2 19A 2-CARBOXAMIDE FORMUL 19A C16 H16 N4 O1 RESIDUE 1AA 61 CONECT O1 1 C1 CONECT C1 3 O1 N4 N2 CONECT N4 2 C1 C9* CONECT C9* 3 N4 C8* N3 CONECT N3 3 C9* 1HN3 2HN3 CONECT C8* 3 C9* C7* H8* CONECT C7* 3 C8* N2 H7* CONECT N2 3 C1 C7* C2 CONECT C2 4 N2 C3 H2 O2* CONECT O2* 2 C2 C5 CONECT C3 4 C2 O4* H3 C4 CONECT O4* 2 C3 H4* CONECT C4 4 C3 C5 H4 O3* CONECT O3* 2 C4 H6 CONECT C5 4 O2* C4 H5 C6 CONECT C6 4 C5 1H6 2H6 O2 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 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 O5 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* H2* C3* CONECT C3* 3 C2* H3* C4* CONECT C4* 3 C3* H1 C5* CONECT C5* 3 C4* H5* C6* CONECT C6* 3 C1* C5* N1 CONECT N1 3 C6* 1HN1 2HN1 CONECT H4* 1 O4* CONECT H3 1 C3 CONECT H2 1 C2 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO9 1 O9 CONECT HO7 1 O7 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 C4* CONECT H5* 1 C5* CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H4 1 C4 CONECT H6 1 O3* CONECT H7* 1 C7* CONECT H8* 1 C8* CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 1AA 61 HETNAM 1AA 5'-O-[({[(2-{[(2-AMINOPHENYL)CARBONYL]OXY}ETHYL)OXY] HETNAM 2 1AA PHOSPHINATO}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 C2 O3 H3 CONECT O3 2 C3 HO3 CONECT C2 4 C3 N1 1H2 2H2 CONECT N1 3 C2 C5 HN1 CONECT C5 4 C4 N1 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT HO4 1 O4 END HET 1AB 20 HETNAM 1AB 1,4-DIDEOXY-1,4-IMINO-D-ARABINITOL FORMUL 1AB C5 H11 N1 O3 RESIDUE 1AC 14 CONECT C3 4 C4 C1 1H3 2H3 CONECT C4 4 C3 C1 1H4 2H4 CONECT C1 4 C3 C4 C2 N1 CONECT C2 3 C1 O2 O1 CONECT O2 2 C2 H2 CONECT O1 1 C2 CONECT N1 3 C1 1H1 2H1 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT H2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET 1AC 14 HETNAM 1AC 1-AMINOCYCLOPROPANECARBOXYLIC ACID FORMUL 1AC C4 H7 N1 O2 RESIDUE 1AD 44 CONECT C2 4 N1 H2 C6 C5 CONECT C3 4 C8 H3 N1 C7 CONECT C4 3 N1 O10 C9 CONECT C5 4 C2 1H5 2H5 C7 CONECT C6 2 C2 C11 CONECT C7 4 C3 C5 1H7 2H7 CONECT C8 4 C3 N12 1H8 2H8 CONECT C9 4 C4 H9 N14 C13 CONECT N1 3 C2 C3 C4 CONECT O10 1 C4 CONECT C11 2 C6 C15 CONECT N12 3 C8 1H12 2H12 CONECT C13 4 C9 H13 C17 C16 CONECT N14 3 C9 1H14 2H14 CONECT C15 4 C11 1H15 2H15 3H15 CONECT C16 4 C13 C18 1H16 2H16 CONECT C17 4 C13 1H17 2H17 C19 CONECT C18 4 C16 C19 1H18 2H18 CONECT C19 4 C17 C18 1H19 2H19 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT H9 1 C9 CONECT 1H14 1 N14 CONECT 2H14 1 N14 CONECT H13 1 C13 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H2 1 C2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET 1AD 44 HETNAM 1AD (1S)-2-[(2S,5R)-2-(AMINOMETHYL)-5-PROP-1-YN-1- HETNAM 2 1AD YLPYRROLIDIN-1-YL]-1-CYCLOPENTYL-2-OXOETHANAMINE FORMUL 1AD C15 H25 N3 O1 RESIDUE 1AE 24 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 3 C3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 O5 CONECT O5 2 C5 HO5 CONECT C6 3 C5 O7 2H6 CONECT O7 2 C6 P CONECT P 4 O7 O9 O8 O10 CONECT O8 2 P HO8 CONECT O9 1 P CONECT O10 2 P HO10 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO5 1 O5 CONECT 2H6 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 1H4 H40 CONECT C5 4 C1 C4 N6 2H4 CONECT N6 3 C5 C7 3H4 CONECT C7 4 N6 C9 N8 H7 CONECT N8 3 C7 H44 H45 CONECT C9 3 C7 C10 C12 CONECT C12 3 C9 H48 C13 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 C16 C17 CONECT C17 3 C15 1H5 O18 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 2H5 C22 CONECT C22 3 C21 C25 3H5 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N27 N28 H26 CONECT N27 3 C26 H56 H57 CONECT N28 3 C26 H58 C29 CONECT C29 4 N28 H59 C30 C33 CONECT C30 4 C29 H60 1H6 C31 CONECT C31 4 C30 2H6 3H6 C32 CONECT C32 4 C31 H64 H65 C33 CONECT C33 4 C29 C32 H67 H66 CONECT H56 1 N27 CONECT H57 1 N27 CONECT H58 1 N28 CONECT H59 1 C29 CONECT H60 1 C30 CONECT 1H6 1 C30 CONECT 2H6 1 C31 CONECT 3H6 1 C31 CONECT H64 1 C32 CONECT H65 1 C32 CONECT H67 1 C33 CONECT H66 1 C33 CONECT H55 1 C24 CONECT H54 1 C23 CONECT 2H5 1 C21 CONECT 3H5 1 C22 CONECT H50 1 C16 CONECT 1H5 1 C17 CONECT H47 1 C11 CONECT H46 1 C10 CONECT H48 1 C12 CONECT H49 1 C13 CONECT 3H4 1 N6 CONECT 2H4 1 C5 CONECT 1H4 1 C4 CONECT H40 1 C4 CONECT H39 1 C3 CONECT H38 1 C3 CONECT H37 1 C2 CONECT H36 1 C2 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H44 1 N8 CONECT H45 1 N8 CONECT H26 1 C26 CONECT H7 1 C7 END HET 1AF 69 HETNAM 1AF 2,4-BIS{[4-(N-CYCLOPENTYLDIAMINOMETHYL)PHENYL]}FURAN FORMUL 1AF C28 H36 N4 O1 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 1H32 2H32 CONECT C7 4 O8 1H7C 2H7C 3H7C CONECT C4 4 C1 N24 1H4C 2H4C CONECT O3 1 C30 CONECT N1 3 C30 C41 H1 CONECT C22 4 C23 C1 1H22 2H22 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 1H58 2H58 CONECT C41 4 N1 C42 C45 H41 CONECT C42 4 C41 C43 C44 C86 CONECT C43 4 C42 1H43 2H43 3H43 CONECT C1 4 C4 C22 O6 C10 CONECT C44 4 C42 1H44 2H44 3H44 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 1H86 2H86 3H86 CONECT H24 1 C24 CONECT H28 1 C28 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H25 1 C25 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H34 1 C34 CONECT H38 1 C38 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H35 1 C35 CONECT H37 1 C37 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H1 1 N1 CONECT H41 1 C41 CONECT H6 1 O6 CONECT H12 1 N12 CONECT H51 1 C51 CONECT H59 1 C59 CONECT H53 1 C53 CONECT H56 1 C56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT H54 1 C54 CONECT H55 1 C55 CONECT H60 1 O60 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT 3H86 1 C86 CONECT H47 1 N47 END HET 1AH 86 HETNAM 1AH 3-AMINO-3-BENZYL-[4.3.0]BICYCLO-1,6-DIAZANONAN-2-ONE FORMUL 1AH C34 H41 N4 O6 BR1 RESIDUE 1AL 19 CONECT C1 3 N3 O2 N4 CONECT O2 1 C1 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C1 HN4 C8 CONECT C5 3 C8 O6 O7 CONECT O6 1 C5 CONECT O7 1 C5 CONECT C8 4 N4 C5 H8 N12 CONECT C9 3 N12 O10 N11 CONECT O10 1 C9 CONECT N11 3 C9 1H11 2H11 CONECT N12 3 C8 C9 H12 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT H12 1 N12 CONECT 1H11 1 N11 CONECT 2H11 1 N11 END HET 1AL 19 HETSYN 1AL DIUREIDO-ACETATE HETNAM 1AL ALLANTOATE ION FORMUL 1AL C4 H7 N4 O4 1- 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 1HN 2HN CONECT F2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT 1HN 1 N CONECT 2HN 1 N END HET 1AN 14 HETNAM 1AN 2-FLUOROANILINE FORMUL 1AN C6 H6 N1 F1 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 1H8 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT N9 3 C4 C8 C1' CONECT N7 2 C5 C8 CONECT N6 3 C6 1HN6 2HN6 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' 1H5 2H5 CONECT C4' 4 C5' O4' C3' H4 CONECT O4' 2 C4' C1' CONECT C1' 4 N9 O4' C2' 1H1 CONECT C2' 4 C1' C3' 1H2 2H2 CONECT C3' 4 C4' C2' O3' 1H3 CONECT O3' 2 C3' 1HO3 CONECT O3P 2 P H3P CONECT H1P 1 O1P CONECT H3P 1 O3P CONECT 2H5 1 C5' CONECT 1H5 1 C5' CONECT H4 1 C4' CONECT 1HO3 1 O3' CONECT 1H3 1 C3' CONECT 1H2 1 C2' CONECT 2H2 1 C2' CONECT 1H1 1 C1' CONECT 1H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 1AP 38 HETNAM 1AP 2,6-DIAMINOPURINE NUCLEOTIDE FORMUL 1AP C10 H15 N6 O6 P1 RESIDUE 1AR 30 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 3H6 CONECT H1 1 C1 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HM31 1 CC3 CONECT HM32 1 CC3 CONECT HM33 1 CC3 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 1AR 30 HETNAM 1AR 4-O-ACETYL-2,6-DIDEOXY-3-C-METHYL-ALPHA-L-ARABINO- HETNAM 2 1AR HEXOPYRANOSE FORMUL 1AR C9 H16 O5 RESIDUE 1BA 41 CONECT N1 3 N2 HN1 C8 CONECT C4 3 C17 C5 C2 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 C16 CONECT C8 4 N1 C7 1H8 2H8 CONECT C10 3 C11 C15 C9 CONECT C13 3 O2 C12 C14 CONECT C15 3 C10 H15 C14 CONECT C17 3 C4 C16 H17 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C4 C1 H2 C3 CONECT C3 4 C2 1H3 2H3 3H3 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 HO2 1 O2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HN2 1 N2 CONECT HN1 1 N1 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 1BA 41 HETNAM 1BA 4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE FORMUL 1BA C17 H20 N2 O2 RESIDUE 1BH 67 CONECT C1 4 C21 O1 1H1 2H1 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 1H41 2H41 3H41 CONECT C5 3 C4 O3 N2 CONECT O3 1 C5 CONECT N2 3 C5 CD C6 CONECT CD 4 N2 CG 1HD 2HD CONECT C6 4 C7 N2 C61 H6 CONECT C61 4 C6 CG 1H61 2H61 CONECT CG 4 CD C61 1HG 2HG CONECT N3 3 C7 C8 HN3 CONECT C81 4 C8 C82 1H81 2H81 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 1HC 2HC 3HC 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 1H1 1 C1 CONECT 2H1 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 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT H6 1 C6 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HN3 1 N3 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT H83 1 C83 CONECT H87 1 C87 CONECT H84 1 C84 CONECT H86 1 C86 CONECT H85 1 C85 CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 3HC 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 1BM 61 CONECT O21 2 C17 HO21 CONECT C17 3 O21 C14 C13 CONECT C13 3 C17 C16 H13 CONECT C16 3 C13 C15 H16 CONECT C15 3 C16 C11 C19 CONECT C19 4 C15 1H19 2H19 3H19 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 N6 N10 CONECT N10 3 C8 C27 HN10 CONECT C27 4 N10 C30 1H27 2H27 CONECT C30 4 C27 N34 1H30 2H30 CONECT N34 3 C30 C35 C36 CONECT C36 4 N34 C42 1H36 2H36 CONECT C42 4 C36 1H42 2H42 3H42 CONECT C35 4 N34 C38 1H35 2H35 CONECT C38 4 C35 1H38 2H38 3H38 CONECT N6 2 C8 C5 CONECT C5 3 N1 N6 N7 CONECT N7 3 C5 C49 C50 CONECT C49 3 N7 C53 C54 CONECT C54 3 C49 C58 H54 CONECT C53 3 C49 C55 N51 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 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT HN3 1 N3 CONECT H9 1 C9 CONECT HN10 1 N10 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 3H38 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) HETNAM 2 1BM ETHYL]AMINO}PYRIMIDIN-4-YL]AMINO}-4-METHYLPHENOL FORMUL 1BM C24 H29 N7 O1 RESIDUE 1BN 22 CONECT C1 3 N1 C2 H1 CONECT C2 3 C1 N2 H2 CONECT N1 3 C1 C4 C3 CONECT C3 3 N1 N2 H3 CONECT N2 2 C2 C3 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 3 C4 C7 C6 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 H10 1 C10 CONECT H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H8 1 C8 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 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 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 OH 1H4 2H4 CONECT OH 2 C4 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 4BR C2 1H1 2H1 CONECT C2 4 C1 C3 O2 1H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT O2 2 C2 1HO2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1HO2 1 O2 END HET 1BP 12 HETNAM 1BP 1-BROMOPROPANE-2-OL FORMUL 1BP C3 H7 O1 BR1 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 1H2 2H2 CONECT C1 4 C2 P1 P2 H1 CONECT P1 4 C1 O1 O3 O2 CONECT O1 1 P1 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT P2 4 C1 O6 O5 O4 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 1H2 1 C2 CONECT 2H2 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 HETNAM 2 1BY ACID) FORMUL 1BY C7 H12 N2 O6 P2 RESIDUE 1C2 49 CONECT O6 2 HO6 S1 CONECT S1 4 O6 O4 O5 N3 CONECT O4 1 S1 CONECT O5 1 S1 CONECT N3 3 S1 HN3 C15 CONECT C15 3 N3 C14 C16 CONECT C16 3 C15 C1 H16 CONECT C14 3 C15 H14 C13 CONECT C13 3 C14 C2 C12 CONECT C12 4 C13 N2 1H12 2H12 CONECT N2 3 C12 C4 C7 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 1H11 2H11 3H11 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C4 4 N2 C3 H4 C5 CONECT C5 3 C4 O1 N1 CONECT O1 1 C5 CONECT N1 3 C5 HN1 C6 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 3 C13 C3 C1 CONECT C1 3 C16 C2 H1 CONECT HO6 1 O6 CONECT HN3 1 N3 CONECT H14 1 C14 CONECT H1 1 C1 CONECT H16 1 C16 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HN1 1 N1 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 1C2 49 HETNAM 1C2 3(S)-METHYLCARBAMOYL-7-SULFOAMINO-3,4-DIHYDRO-1H- HETNAM 2 1C2 ISOQUINOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER FORMUL 1C2 C16 H23 N3 O6 S1 RESIDUE 1C5 80 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 C7 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C7 4 C4 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 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 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 3 C14 O3 O4 CONECT C16 3 C17 N3 O5 CONECT C17 4 C16 C18 N4 H17 CONECT C18 4 C17 C19 1H18 2H18 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 1H26 2H26 3H26 CONECT N1 3 C10 1HN1 2HN1 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 2HOP CONECT O3P 2 P 3HOP CONECT P 4 O4P O1P O2P O3P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 CONECT HN3 1 N3 CONECT HN4 1 N4 CONECT HO4 1 O4 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 1C5 80 HETNAM 1C5 [[O-PHOSPHONO-N-ACETYL-TYROSINYL]-GLUTAMYL- HETNAM 2 1C5 3[CYCLOHEXYLMETHYL]ALANINYL]-AMINE FORMUL 1C5 C26 H39 N4 O10 P1 RESIDUE 1CA 54 CONECT C1 4 C2 C10 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 3 C2 C4 O3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 C10 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 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 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C17 C18 CONECT C14 4 C8 C13 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C13 C16 C20 H17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C20 3 C17 C21 O20 CONECT C21 4 C20 O21 1H21 2H21 CONECT O3 1 C3 CONECT O20 1 C20 CONECT O21 2 C21 HO CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HO 1 O21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 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 C3 C1 1H2 2H2 CONECT C1 4 C2 N2 C4 H1 CONECT C4 4 C1 C5 1H4 2H4 CONECT C5 4 C4 C3 1H5 2H5 CONECT C3 4 C2 C5 1H3 2H3 CONECT N2 3 C1 1HN2 2HN2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H1 1 C1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 END HET 1CB 17 HETNAM 1CB CYCLOPENTANAMINE FORMUL 1CB C5 H11 N1 RESIDUE 1CD 51 CONECT C1 4 C6 1H1 2H1 3H1 CONECT N2 3 C3 C6 C30 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C3 C5 O12 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 N2 C5 H6 CONECT C7 3 N10 C9 C8 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 C18 C17 CONECT C16 3 C11 C13 H16 CONECT C17 3 N14 C15 O19 CONECT C18 3 C15 C21 C20 CONECT O19 1 C17 CONECT C20 3 C18 N23 C22 CONECT C21 3 C18 C24 H21 CONECT C22 3 C20 C26 C25 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 1H28 2H28 CONECT O29 1 C25 CONECT C30 4 N2 C28 1H30 2H30 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H23 1 N23 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H21 1 C21 CONECT H13 1 C13 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H14 1 N14 END HET 1CD 51 HETSYN 1CD 5H,10H-17,19-(IMINOMETHANO)-4,6:9,12- HETSYN 2 1CD DIMETHANODIBENZ[B,F][1,4,8,9,12] HETSYN 3 1CD OXATETRAAZACYCLOPENTADECINE-20,23-DIONE,7,8,11,12- HETSYN 4 1CD TETRAHYDRO-10-METHYL-,(10R,12S) HETNAM 1CD (13R,15S)-13-METHYL-16-OXA-8,9,12,22,24- HETNAM 2 1CD PENTAAZAHEXACYCLO[15.6.2.16,9.1,12,15.0,2,7.0,21,25] HETNAM 3 1CD HEPTACOSA-1(24),2,4,6,17(25),18,20-HEPTAENE-23,26-DIONE FORMUL 1CD C22 H21 N5 O3 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 1H36 2H36 CONECT C35 4 C36 1H35 2H35 3H35 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 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H31 1 C31 CONECT H21 1 N21 CONECT H13 1 C13 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H33 1 C33 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H42 1 C42 CONECT H41 1 C41 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 C1 N1 O1 O2 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 1HN1 2HN1 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 C3 O3 O4 CONECT O3 1 S3 CONECT O4 1 S3 CONECT C4 3 C5 C3 H4 CONECT C8 3 C3 C6 H8 CONECT C5 3 C4 C7 F CONECT C7 3 C5 N5 C6 CONECT C6 3 C8 C7 CL CONECT C3 3 S3 C4 C8 CONECT F 1 C5 CONECT CL 1 C6 CONECT N5 3 C7 1HN5 2HN5 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H4 1 C4 CONECT H8 1 C8 CONECT HN4 1 N4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET 1CN 29 HETNAM 1CN 5-{[(4-AMINO-3-CHLORO-5-FLUOROPHENYL)SULFONYL]AMINO}- HETNAM 2 1CN 1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1CN C8 H7 N5 O4 CL1 F1 S3 RESIDUE 1CP 92 CONECT O18 2 C43 H18 CONECT C43 3 O18 O28 C42 CONECT O28 1 C43 CONECT C42 4 C43 C41 1H42 2H42 CONECT C41 4 C42 C8 1H41 2H41 CONECT C8 3 C41 C7 C9 CONECT C7 3 C8 C7A C6 CONECT C7A 4 C7 1H7A 2H7A 3H7A CONECT C9 3 C8 C10 N22 CONECT C10 4 C9 C11 1H10 2H10 CONECT N22 3 C9 C6 H22 CONECT C6 3 C7 N22 C5 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 3 C5 N21 C3 CONECT N21 3 C4 C1 H21 CONECT C3 3 C4 C31 C2 CONECT C31 4 C3 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 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 1H2A 2H2A 3H2A CONECT C1 3 N21 C2 C20 CONECT C20 4 C1 C19 1H20 2H20 CONECT C19 3 C20 N24 C18 CONECT N24 3 C19 C16 H24 CONECT C18 3 C19 C61 C17 CONECT C61 4 C18 C62 1H61 2H61 CONECT C62 4 C61 C63 1H62 2H62 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 1H86 2H86 3H86 CONECT C16 3 N24 C17 C15 CONECT C15 4 C16 C14 1H15 2H15 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 1H81 2H81 3H81 CONECT C13 3 C14 C12 C91 CONECT C91 4 C13 C92 1H91 2H91 CONECT C92 4 C91 C53 1H92 2H92 CONECT C53 3 C92 O2M O1M CONECT O2M 1 C53 CONECT O1M 2 C53 H1M CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H13 1 O13 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT 3H7A 1 C7A CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H18 1 O18 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H81 1 C81 CONECT 2H81 1 C81 CONECT 3H81 1 C81 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT H1M 1 O1M CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H86 1 C86 CONECT 2H86 1 C86 CONECT 3H86 1 C86 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H62 1 C62 CONECT 2H62 1 C62 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H1R 1 O1R CONECT H21 1 N21 CONECT H22 1 N22 CONECT H23 1 N23 CONECT H24 1 N24 END HET 1CP 92 HETNAM 1CP COPROPORPHYRIN I FORMUL 1CP C36 H44 N4 O8 RESIDUE 1CS 35 CONECT C5' 4 O4' 1H5' 2H5' 3H5' 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' 1H7' 2H7' 3H7' 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 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, HETNAM 2 1CS 5-TRIAZIN-2-YL)UREA FORMUL 1CS C12 H12 N5 O4 CL1 S1 RESIDUE 1CU 4 CONECT CU 1 O1 CONECT O1 3CU 1HO1 2HO1 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 END HET 1CU 4 HETNAM 1CU COPPER ION, 1 WATER COORDINATED FORMUL 1CU H2 O1 CU1 2+ RESIDUE 1DA 33 CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO2 1 O2* CONECT *HO3 1 O3* CONECT *HO5 1 O5* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 1H10 2H10 3H10 CONECT H1 1 O1 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 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 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 1HAA 2HAA 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* 1H5* 2H5* 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 1HAY 2HAY 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 1H6N 2H6N CONECT HAT 1 CAT CONECT HAR 1 CAR CONECT HAS 1 CAS CONECT HAU 1 CAU CONECT HBT 1 CBT CONECT HAO 1 CAO CONECT HAQ 1 CAQ CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT HAP 1 CAP CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H4* 1 C4* CONECT HA 1 O2* CONECT H3* 1 C3* CONECT HB 1 O3* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1HAY 1 CAY CONECT 2HAY 1 CAY CONECT HBV 1 CBV CONECT HBS 1 CBS CONECT HBY 1 CBY CONECT HAJ 1 OAJ CONECT HBW 1 CBW CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT HAM 1 OAM CONECT HAN 1 OAN CONECT HAK 1 OAK CONECT HAL 1 OAL END HET 1DG 89 HETNAM 1DG (4R)-ISONICOTINIC-ACETYL-NICOTINAMIDE-ADENINE HETNAM 2 1DG DINUCLEOTIDE FORMUL 1DG C27 H33 N8 O18 P3 RESIDUE 1DM 75 CONECT C21 4 C22 N20 1H21 2H21 CONECT C22 4 C21 O22 1H22 2H22 CONECT O22 2 C22 C23 CONECT C23 4 O22 C24 1H23 2H23 CONECT C24 4 C23 N20 1H24 2H24 CONECT N20 3 C21 C24 C20 CONECT C20 4 N20 C19 1H20 2H20 CONECT C19 4 C20 C30 N18 H19 CONECT C30 4 C19 N19 1H30 2H30 CONECT N19 3 C30 C25 C28 CONECT C25 4 N19 C26 1H25 2H25 CONECT C26 4 C25 O23 1H26 2H26 CONECT O23 2 C26 C27 CONECT C27 4 O23 C28 1H27 2H27 CONECT C28 4 N19 C27 1H28 2H28 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 1H6 2H6 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 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H12 1 C12 CONECT H18 1 N18 CONECT H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 END HET 1DM 75 HETNAM 1DM N-(2-MORPHOLIN-4-YL-1-MORPHOLIN-4-YLMETHYL-ETHYL)-3- HETNAM 2 1DM NITRO-5-(3,4,5-TRIHYDROXY-6-HYDROXYMETHYL-TETRAHYDRO- HETNAM 3 1DM PYRAN-2-YLOXY)-BENZAMIDE FORMUL 1DM C24 H36 N4 O11 RESIDUE 1DO 39 CONECT O2S 2 C1 H2S CONECT C1 4 O2S C2 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C CONECT C3 4 C2 C4 1H3C 2H3C CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT C6 4 C5 C7 1H6C 2H6C CONECT C7 4 C6 C8 1H7C 2H7C CONECT C8 4 C7 C9 1H8C 2H8C CONECT C9 4 C8 C10 1H9C 2H9C CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT H2S 1 O2S CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 END HET 1DO 39 HETNAM 1DO 1-DODECANOL FORMUL 1DO C12 H26 O1 RESIDUE 1EM 81 CONECT O11 1 C11 CONECT C11 3 O11 C12 O41 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT O21 1 C21 CONECT C21 3 O21 C22 O42 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 C28 C30 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 4 C30 C32 1H31 2H31 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 1H34 2H34 3H34 CONECT C41 4 O41 C42 1H41 2H41 CONECT O41 2 C11 C41 CONECT C42 4 C41 O42 C43 H42 CONECT O42 2 C21 C42 CONECT C43 4 C42 O43 1H43 2H43 CONECT O43 2 C43 HO43 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 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 1FH 87 CONECT FE 4 NA ND NC NB CONECT NA 3FE C4A C1A CONECT NB 3FE C4B C1B CONECT NC 3FE C4C C1C CONECT ND 3FE 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 CG C4B CONECT C4B 3 NB CHC C3B CONECT C1D 3 ND CHD C2D CONECT CHD 3 C1D HHD C4C CONECT C4C 3 NC CHD C3C CONECT C2A 3 C1A C3A CAA CONECT CAA 4 C2A 1HAA 2HAA CBA CONECT C3A 3 C4A C2A CMA CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CBA 4 CAA 1HBA 2HBA CGA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT C2B 3 C1B C3B CMB CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT C3B 3 C4B C2B CAB CONECT CAB 3 C3B HAB CBB CONECT CBB 3 CAB 1HBB 2HBB CONECT C2C 4 C1C H2C CMC C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT C3C 4 C4C C2C H3C CAC CONECT CAC 3 C3C HAC CBC CONECT CBC 3 CAC 1HBC 2HBC CONECT C2D 3 C1D C3D CMD CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT C3D 3 C4D C2D CAD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHC CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 HZ CONECT H1D 1 O1D CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HHA 1 CHA CONECT HHD 1 CHD CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT HHB 1 CHB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT H2C 1 C2C CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT H3C 1 C3C CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H2A 1 O2A END HET 1FH 87 HETNAM 1FH 12-PHENYLHEME FORMUL 1FH C40 H38 N4 O4 FE1 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 HAQ 1 CAQ CONECT HAD 1 OAD CONECT HAR 1 CAR CONECT HAL 1 OAL END HET 1FL 26 HETNAM 1FL 5-(2,4-DIFLUOROPHENYL)-2-HYDROXY-BENZOIC ACID FORMUL 1FL C13 H8 O3 F2 RESIDUE 1GL 25 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 3H6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 1GL 25 HETNAM 1GL 4-O-METHYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 1GL C7 H14 O4 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 1HN2 2HN2 CONECT O3 2 C3 HO3 CONECT O4 2 C4 HO4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO6 1 O6 END HET 1GN 25 HETNAM 1GN 2-DEOXY-2-AMINOGALACTOSE FORMUL 1GN C6 H13 N1 O5 RESIDUE 1GP 19 CONECT C3 4 C2 O2 1H3 2H3 CONECT O3 2 C2 HO3 CONECT C2 4 C3 O3 C1 H2 CONECT O2 2 C3 HO2 CONECT C1 4 C2 O1P 1H1 2H1 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 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 1IG 55 CONECT C1 3 N1 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C12 H7 C8 CONECT C8 3 C7 H8 C9 CONECT C9 3 C8 S1 C10 CONECT C10 3 C9 N5 C11 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 O4 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N6 CONECT N6 3 C17 HN6 C13 CONECT C13 3 N6 O1 C19 CONECT C19 4 C13 1H19 2H19 3H19 CONECT C21 4 C14 1H21 2H21 3H21 CONECT C20 4 C14 1H20 2H20 3H20 CONECT O4 1 C15 CONECT O1 1 C13 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN6 1 N6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 1IG 55 HETNAM 1IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2- HETNAM 2 1IG DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOTHIAZIN-4-YL] HETNAM 3 1IG ETHYL}ACETAMIDE FORMUL 1IG C20 H26 N6 O2 S1 RESIDUE 1IN 96 CONECT C1 4 C2 N1 1H1 2H1 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 1H7 2H7 3H7 CONECT C8 4 C9 N3 1H8 2H8 CONECT C9 4 C8 N1 1H9 2H9 CONECT C10 4 C11 N3 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H24 2H24 CONECT C27 4 C26 C28 1H27 2H27 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 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 1H25 2H25 CONECT C29 4 C30 1H29 2H29 3H29 CONECT C26 4 C27 C31 1H26 2H26 CONECT C28 3 C27 C32 C35 CONECT N5 2 C34 C35 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 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 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET 1IN 96 HETSYN 1IN L-738,317 HETNAM 1IN 1-[2-HYDROXY-4-(2-HYDROXY-5-METHYL- HETNAM 2 1IN CYCLOPENTYLCARBAMOYL)5-PHENYL-PENTYL]-4-(3-PYRIDIN-3- HETNAM 3 1IN YL-PROPIONYL)-PIPERAZINE-2-CARBOXYLIC ACID TERT- HETNAM 4 1IN BUTYLAMIDE FORMUL 1IN C35 H51 N5 O5 RESIDUE 1IQ 40 CONECT C5' 3 C4' C10' C6' CONECT C6' 3 C5' C7' N1' 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 N1' 2 C6' C2' CONECT C4' 3 C5' C3' H4' CONECT C3' 3 C4' C11' C2' CONECT C2' 3 N1' C3' C2 CONECT C11' 3 C3' O12' O13' CONECT O12' 2C11' H12' CONECT O13' 1C11' 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 C7 C8 CONECT O6 1 C5 CONECT C8 4 C4 H8 C10 C9 CONECT C7 4 C4 1H7 2H7 3H7 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C9 4 C8 1H9 2H9 3H9 CONECT H12' 1O12' CONECT H4' 1 C4' CONECT H10' 1C10' CONECT H9' 1 C9' CONECT H8' 1 C8' CONECT H7' 1 C7' CONECT HN1 1 N1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H8 1 C8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 END HET 1IQ 40 HETSYN 1IQ IMAZAQUIN HETNAM 1IQ 2-(4-ISOPROPYL-4-METHYL-5-OXO-4,5-DIHYDRO-1H-IMIDAZOL- HETNAM 2 1IQ 2-YL)QUINOLINE-3-CARBOXYLIC ACID FORMUL 1IQ C17 H17 N3 O3 RESIDUE 1LG 50 CONECT C4 4 C1 C9 1H4 2H4 CONECT C5 3 C2 S7 N10 CONECT C6 2 C2 N11 CONECT C8 4 C3 C12 1H8 2H8 CONECT C13 3 N10 C14 O15 CONECT C17 3 C14 C19 CL20 CONECT C22 3 C18 C19 CL26 CONECT C28 4 N23 C30 1H28 2H28 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 1H9 2H9 CONECT N10 3 C5 C13 H10 CONECT N11 1 C6 CONECT C12 4 C8 C9 1H12 2H12 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 1H27 2H27 CONECT C29 4 C27 O31 1H29 2H29 CONECT C30 4 C28 O31 1H30 2H30 CONECT O31 2 C29 C30 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H16 1 C16 CONECT H19 1 C19 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET 1LG 50 HETNAM 1LG 2,4-DICHLORO-N-(3-CYANO-4,5,6,7-TETRAHYDRO- HETNAM 2 1LG BENZOTHIOPHEN-2YL)-5-(MORPHOLINE-4-SULFONYL)-BENZAMIDE FORMUL 1LG C20 H19 N3 O4 CL2 S2 RESIDUE 1LP 20 CONECT O2 1 C1 CONECT C1 3 O2 C2 1H1C CONECT C2 4 C1 C3 C1' H2 CONECT C3 4 C2 1H3C 2H3C 3H3C 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 H2 1 C2 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 3H3C 1 C3 CONECT H6' 1 C6' CONECT H2' 1 C2' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT 1H1C 1 C1 END HET 1LP 20 HETSYN 1LP (2S)-2-PHENYLPROPANAL HETNAM 1LP TRANYLCYPROMINE FORMUL 1LP C9 H10 O1 RESIDUE 1LU 20 CONECT OS 1 CA CONECT CA 4 OS C CB HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT END HET 1LU 20 HETSYN 1LU LEUCINE - ESTER MODIFICATION AT N TERMINUS HETNAM 1LU 4-METHYL-PENTANOIC ACID-2-OXYL GROUP FORMUL 1LU C6 H11 O3 RESIDUE 1MA 42 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 4 C5 N6 N1 H6 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 3 C6 C2 CM1 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 END HET 1MA 42 HETNAM 1MA 6-HYDRO-1-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 1MA C11 H18 N5 O7 P1 RESIDUE 1MC 16 CONECT N3 2 C4 C2 CONECT C4 3 N3 N4 C5 CONECT N1 3 CN1 C2 C6 CONECT CN1 4 N1 1H1 2H1 3H1 CONECT C2 3 N3 N1 O2 CONECT O2 1 C2 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H1 1 CN1 CONECT 2H1 1 CN1 CONECT 3H1 1 CN1 CONECT 1HN4 1 N4 CONECT 2HN4 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 1MG 41 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 CM1 CONECT CM1 4 N1 1HM1 2HM1 3HM1 CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 END HET 1MG 41 HETNAM 1MG 1N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 1MG C11 H16 N5 O8 P1 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 C11 C2 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 O7A O7B N8 CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C7' N5' 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 1H13 2H13 3H13 CONECT O11 1 C11 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' 1H5' 2H5' 3H5' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' END HET 1MM 41 HETSYN 1MM METSULFURON METHYL HETNAM 1MM METHYL 2-[({[(4-METHOXY-6-METHYL-1,3,5-TRIAZIN-2-YL) HETNAM 2 1MM AMINO]CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1MM C14 H15 N5 O6 S1 RESIDUE 1MZ 13 CONECT N1 3 CM1 C2 C5 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 1HM1 2HM1 3HM1 CONECT H2 1 C2 CONECT HN3 1 N3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1HM1 1 CM1 CONECT 2HM1 1 CM1 CONECT 3HM1 1 CM1 END HET 1MZ 13 HETNAM 1MZ 1-METHYLIMIDAZOLE FORMUL 1MZ C4 H7 N2 1+ RESIDUE 1N1 59 CONECT C1 3 N1 H1 C2 CONECT C2 3 C1 S C3 CONECT C3 3 C2 O N2 CONECT N6 3 C20 C17 C18 CONECT C7 3 C8 H7 C6 CONECT C8 3 C7 C9 H8 CONECT C9 3 C8 C4 C10 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 3 C12 N4 N CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 N5 N3 CONECT C14 3 N4 N3 C15 CONECT C15 4 C14 1H15 2H15 3H15 CONECT C16 4 C17 1H16 2H16 N5 CONECT C19 4 N5 1H19 2H19 C18 CONECT C20 4 N6 C21 1H20 2H20 CONECT C21 4 C20 O1 1H21 2H21 CONECT N 3 C11 HN C CONECT C 3 N N1 S CONECT N1 2 C1 C CONECT S 2 C2 C CONECT N2 3 C3 HN2 C4 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 1H17 2H17 CONECT C18 4 N6 C19 1H18 2H18 CONECT O1 2 C21 HO1 CONECT HO1 1 O1 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H12 1 C12 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HN 1 N CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H6 1 C6 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 END HET 1N1 59 HETNAM 1N1 N-(2-CHLORO-6-METHYLPHENYL)-2-({6-[4-(2-HYDROXYETHYL) HETNAM 2 1N1 PIPERAZIN-1-YL]-2-METHYLPYRIMIDIN-4-YL}AMINO)-1,3- HETNAM 3 1N1 THIAZOLE-5-CARBOXAMIDE FORMUL 1N1 C22 H26 N7 O2 CL1 S1 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 O1 N3 CONECT N3 3 C14 C15 HN3 CONECT C15 3 N3 C16 C20 CONECT C20 3 C15 C19 N4 CONECT C19 3 C20 C18 H19 CONECT C18 3 C19 C17 H18 CONECT C17 3 C18 C21 C16 CONECT C16 3 C15 C17 H16 CONECT C21 4 C17 F3 F2 F1 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 1H25 2H25 3H25 CONECT N4 3 C20 C26 HN4 CONECT C26 3 N4 O2 C27 CONECT C27 4 C26 N6 1H27 2H27 CONECT N6 3 C27 C29 C28 CONECT C28 4 N6 C30 1H28 2H28 CONECT C29 4 N6 C5 1H29 2H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT C5 4 C29 1H5 2H5 3H5 CONECT N1 2 C2 C6 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C7 C4 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 1H1 2H1 3H1 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT HN4 1 N4 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT HN2 1 N2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 1N8 72 HETSYN 1N8 AMINOQUINAZOLINE 36 HETNAM 1N8 N-{2-[(N,N-DIETHYLGLYCYL)AMINO]-5-(TRIFLUOROMETHYL) HETNAM 2 1N8 PHENYL}-4-METHYL-3-[2-(METHYLAMINO)QUINAZOLIN-6-YL] HETNAM 3 1N8 BENZAMIDE FORMUL 1N8 C30 H31 N6 O2 F3 RESIDUE 1N9 96 CONECT C13 3 N3 N4 N1 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 C24 C18 CONECT N6 3 C19 C12 C10 CONECT C10 3 N6 C11 C14 CONECT C11 3 C10 O4 C17 CONECT C12 3 N6 O2 O1 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 C30 C26 CONECT C26 3 C25 C32 C27 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 1H31 2H31 3H31 CONECT C32 4 C26 1H32 2H32 3H32 CONECT O6 2 C23 C33 CONECT C33 4 O6 1H33 2H33 3H33 CONECT O2 1 C12 CONECT O3 2 C16 C37 CONECT O4 2 C11 C36 CONECT C36 4 O4 1H36 2H36 3H36 CONECT C37 4 O3 1H37 2H37 3H37 CONECT O5 2 C22 C7 CONECT C7 4 O5 C8 1H7 2H7 CONECT C8 4 C7 C35 1H8 2H8 CONECT C35 4 C8 N5 1H35 2H35 CONECT O7 2 C21 C34 CONECT C34 4 O7 1H34 2H34 3H34 CONECT C1 4 N2 C6 1H1 2H1 CONECT N2 3 C1 C2 C3 CONECT C3 4 N2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C35 C4 C6 CONECT C6 4 C1 N5 1H6 2H6 CONECT C2 4 N2 1H2 2H2 3H2 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET 1N9 96 HETNAM 1N9 2,6-DIMETHYLPHENYL 2-(3,5-DIMETHOXY-4-(3-(4- HETNAM 2 1N9 METHYLPIPERAZIN-1-YL)PROPOXY)PHENYLAMINO)PYRIMIDIN- 4- HETNAM 3 1N9 YL(2,4-DIMETHOXYPHENYL)CARBAMATE FORMUL 1N9 C37 H46 N6 O7 RESIDUE 1NA 33 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 1H6 2H6 CONECT C7 3 C8 N2 O7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT CM 4 O1 1HM 2HM 3HM 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM 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 1H9 2H9 CONECT C17 3 C27 C19 H17 CONECT O5 1 C30 CONECT O4 2 C29 HO4 CONECT C26 4 C9 C28 1H26 2H26 CONECT C29 4 C8 O4 C28 H29 CONECT C27 4 C7 C17 1H27 2H27 CONECT C28 4 C26 C29 1H28 2H28 CONECT C19 3 C17 1H19 2H19 CONECT C30 3 C7 O5 H30 CONECT H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H17 1 C17 CONECT HO4 1 O4 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H29 1 C29 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H19 1 C19 CONECT 2H19 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 1NH 65 CONECT C4 4 C1 1H4 2H4 3H4 CONECT C1 3 C4 C3 C2 CONECT C3 4 C1 C5 1H3 2H3 CONECT C5 4 C3 C7 1H5 2H5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 O8 1H9 2H9 CONECT O8 2 C9 C11 CONECT C11 4 O8 C17 1H11 2H11 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 1H10 2H10 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 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 1H10 1 C10 CONECT 2H10 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- HETNAM 2 1NH DIENYL TRIHYDROGEN DIPHOSPHATE FORMUL 1NH C24 H30 O9 P2 RESIDUE 1NI 116 CONECT C1 4 C2 1H1 2H1 3H1 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 1H24 2H24 3H24 CONECT N26 3 C21 C27 HNQ CONECT C27 4 N26 C32 C28 H27 CONECT C30 4 C29 1H30 2H30 3H30 CONECT C31 4 C29 1H31 2H31 3H31 CONECT C32 4 C27 C33 O34 H32 CONECT C33 4 C32 C35 1H33 2H33 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 1H6 2H6 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 1H25 2H25 3H25 CONECT C28 4 C27 C29 1H28 2H28 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 1H39 2H39 CONECT C40 4 C39 1H40 2H40 3H40 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 1H45 2H45 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 1HN 2HN CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H20 1 C20 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT HNQ 1 N26 CONECT H27 1 C27 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HNJ 1 N19 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H29 1 C29 CONECT HOY 1 O34 CONECT HN3 1 N37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT HN' 1 N43 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1HN 1 N58 CONECT 2HN 1 N58 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 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 1NI 116 HETSYN 1NI LP-130 HETNAM 1NI 4-[2-(2-ACETYLAMINO-3-NAPHTHALEN-1-YL-PROPIONYLAMINO)- HETNAM 2 1NI 3-METHYL-BUTYRYLAMINO]-3-HYDROXY-6-METHYL-HEPTANOIC HETNAM 3 1NI ACID [1-(1-CARBAMOYL-2-NAPHTHALEN-1-YL-ETHYLCARBAMOYL) HETNAM 4 1NI -PROPYL]-AMIDE FORMUL 1NI C45 H58 N6 O7 RESIDUE 1NT 43 CONECT O2P 2 P HO2P CONECT P 4 O2P O3P O2 O1P CONECT O3P 1 P CONECT O1P 2 P HO1P CONECT O2 2 P C2 CONECT C2 4 O2 O3 C1 CI3 CONECT C1 3 C2 O2' O1 CONECT O1 2 C1 HO1 CONECT O2' 1 C1 CONECT O3 2 C2 HO3 CONECT CI3 4 C2 CA1 1HI3 2HI3 CONECT CA1 4 CI3 OA1 CA2 HA1 CONECT OA1 2 CA1 HOA1 CONECT CA2 4 CA1 CA3 OA2 HA2 CONECT OA2 2 CA2 HOA2 CONECT CA3 4 CA2 OA3 CA4 HA3 CONECT OA3 2 CA3 HOA3 CONECT CA4 4 CA3 CA5 OA4 HA4 CONECT OA4 2 CA4 HOA4 CONECT CA5 4 CA4 OP4 1HA5 2HA5 CONECT OP4 2 CA5 PA CONECT PA 4 OP4 OP2 OP1 OP3 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 1HI3 1 CI3 CONECT 2HI3 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 1HA5 1 CA5 CONECT 2HA5 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- HETNAM 2 1NT BIS(PHOSPHONOOXY)OCTANOIC ACID FORMUL 1NT C8 H18 O15 P2 RESIDUE 1P3 25 CONECT C2 4 C3 1H2C 2H2C 3H2C CONECT C3 4 C2 C4 C20 H3 CONECT C20 4 C3 N1 1H20 2H20 CONECT C4 4 C3 C5 1H4C 2H4C CONECT C5 4 C4 C6 1H5C 2H5C CONECT N1 3 C20 C6 C10 CONECT C6 4 C5 N1 1H6C 2H6C CONECT C7 4 C10 1H7C 2H7C 3H7C CONECT C10 3 N1 C7 O11 CONECT O11 1 C10 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 3H2C 1 C2 CONECT H3 1 C3 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 END HET 1P3 25 HETNAM 1P3 (3R)-1-ACETYL-3-METHYLPIPERIDINE FORMUL 1P3 C8 H15 N1 O1 RESIDUE 1PA 29 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HH 2HH 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT HO1 1 O1 CONECT HXT 1 OXT END HET 1PA 29 HETNAM 1PA PHENYLMETHYLACETIC ACID ALANINE FORMUL 1PA C11 H13 N1 O4 RESIDUE 1PB 32 CONECT CP 3 CO HP CQ CONECT CA 3 CG CB HA CONECT CB 3 CA CC HB CONECT CC 4 CB CD 1HCC 2HCC CONECT CD 4 CC C1 1HDC 2HDC CONECT CG 3 CA CH CL CONECT CH 3 CG CI HH CONECT CI 3 CH CJ HI CONECT C1 3 CD CR CN CONECT CJ 3 CI CK HJ CONECT CK 3 CJ CL HK CONECT CL 3 CG CK HL CONECT CN 3 C1 HN CO CONECT CO 3 CP CN HO CONECT CQ 3 CP HQ CR CONECT CR 3 C1 CQ HR CONECT HA 1 CA CONECT HB 1 CB CONECT HH 1 CH CONECT HL 1 CL CONECT HI 1 CI CONECT HJ 1 CJ CONECT HK 1 CK CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HDC 1 CD CONECT 2HDC 1 CD CONECT HR 1 CR CONECT HN 1 CN CONECT HQ 1 CQ CONECT HP 1 CP CONECT HO 1 CO 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 1HP 2HP 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 1HH 2HH CONECT CI 4 CH CJ 1HI 2HI CONECT CJ 4 CI CK 1HJ 2HJ CONECT CK 4 CJ CL 1HK 2HK CONECT CL 4 CG CK 1HL 2HL CONECT NM 3 CG CN CR CONECT CN 4 NM CO 1HN 2HN CONECT CO 4 CP CN 1HO 2HO CONECT CQ 4 CP CR 1HQ 2HQ CONECT CR 4 NM CQ 1HR 2HR CONECT HB 1 CB CONECT HC 1 CC CONECT HD 1 CD CONECT HE 1 CE CONECT HF 1 CF CONECT 1HP 1 CP CONECT 2HP 1 CP CONECT 1HH 1 CH CONECT 2HH 1 CH CONECT 1HI 1 CI CONECT 2HI 1 CI CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 1HK 1 CK CONECT 2HK 1 CK CONECT 1HL 1 CL CONECT 2HL 1 CL CONECT 1HN 1 CN CONECT 2HN 1 CN CONECT 1HO 1 CO CONECT 2HO 1 CO CONECT 1HQ 1 CQ CONECT 2HQ 1 CQ CONECT 1HR 1 CR CONECT 2HR 1 CR END HET 1PC 43 HETSYN 1PC PHENCYCLIDINE HETNAM 1PC 1-(PHENYL-1-CYCLOHEXYL)PIPERIDINE FORMUL 1PC C17 H25 N1 RESIDUE 1PE 38 CONECT OH2 2 C12 HO2 CONECT C12 4 OH2 C22 1H12 2H12 CONECT C22 4 C12 OH3 1H22 2H22 CONECT OH3 2 C22 C23 CONECT C13 4 C23 OH4 1H13 2H13 CONECT C23 4 OH3 C13 1H23 2H23 CONECT OH4 2 C13 C24 CONECT C14 4 C24 OH5 1H14 2H14 CONECT C24 4 OH4 C14 1H24 2H24 CONECT OH5 2 C14 C25 CONECT C15 4 C25 OH6 1H15 2H15 CONECT C25 4 OH5 C15 1H25 2H25 CONECT OH6 2 C15 C26 CONECT C16 4 C26 OH7 1H16 2H16 CONECT C26 4 OH6 C16 1H26 2H26 CONECT OH7 2 C16 HO7 CONECT HO2 1 OH2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT HO7 1 OH7 END HET 1PE 38 HETSYN 1PE PEG400 HETNAM 1PE PENTAETHYLENE GLYCOL FORMUL 1PE C10 H22 O6 RESIDUE 1PG 41 CONECT C2 4 O1 C3 1H2 2H2 CONECT C1 4 O1 1H1 2H1 3H1 CONECT O1 2 C2 C1 CONECT O2 2 C3 C4 CONECT C3 4 C2 O2 1H3 2H3 CONECT C4 4 O2 C5 1H4 2H4 CONECT C5 4 C4 O3 1H5 2H5 CONECT O3 2 C5 C6 CONECT C6 4 O3 C7 1H6 2H6 CONECT C7 4 C6 O4 1H7 2H7 CONECT O4 2 C7 C8 CONECT C8 4 O4 C9 1H8 2H8 CONECT C9 4 C8 O5 1H9 2H9 CONECT O5 2 C9 C10 CONECT C10 4 O5 C11 1H10 2H10 CONECT C11 4 C10 O6 1H11 2H11 CONECT O6 2 C11 HO6 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO6 1 O6 END HET 1PG 41 HETNAM 1PG 2-(2-{2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHOXY)- HETNAM 2 1PG ETHANOL FORMUL 1PG C11 H24 O6 RESIDUE 1PI 33 CONECT C2 4 C3 C17 C1 H2 CONECT C3 4 C2 NE 1H3 2H3 CONECT N 3 C15 1HN 2HN CONECT C15 4 N C16 C17 H15 CONECT C16 3 C15 O5 O6 CONECT O5 1 C16 CONECT O6 2 C16 HO6 CONECT C17 4 C2 C15 1H17 2H17 CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT CD 4 NE CG 1HD 2HD CONECT CG 4 CD C1 1HG 2HG CONECT C1 4 C2 CG 1H1 2H1 CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT H15 1 C15 CONECT HO6 1 O6 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 END HET 1PI 33 HETNAM 1PI 3-(1-CARBAMIMIDOYL-PIPERIDIN-3-YL)-L-ALANINE FORMUL 1PI C9 H18 N4 O2 RESIDUE 1PM 58 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 3 C11 C13 H12 CONECT C13 3 N12 C14 N21 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 N16 H15 CONECT N16 3 C11 C15 H16 CONECT N21 3 C13 C22 C26 CONECT C22 3 N21 C23 H22 CONECT C23 3 C22 N24 H23 CONECT N24 3 C23 C25 C27 CONECT C25 3 N24 C26 H25 CONECT C26 3 N21 C25 C31 CONECT C27 3 N24 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 C30 CONECT C30 4 O29 1H30 2H30 3H30 CONECT C31 4 C26 C32 1H31 2H31 CONECT C32 3 C31 O33 N34 CONECT O33 1 C32 CONECT N34 3 C32 H35 C36 CONECT C36 4 N34 C41 1H36 2H36 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 1H48 2H48 CONECT O49 2 C45 C48 CONECT H35 1 N34 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT H46 1 C46 CONECT H43 1 C43 CONECT H42 1 C42 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H25 1 C25 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT H12 1 N12 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H16 1 N16 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H2 1 C2 END HET 1PM 58 HETNAM 1PM N-[(1,3-BENZODIOXOL-5-YL)METHYL]-1-[2-(1H-IMIDAZOL-1- HETNAM 2 1PM YL)PYRIMIDIN-4-YL]- 4-(METHOXYCARBONYL)-PIPERAZINE-2- HETNAM 3 1PM ACETAMIDE FORMUL 1PM C23 H23 N7 O5 RESIDUE 1PN 37 CONECT S1 2 C2 C5 CONECT C2 3 S1 C3 H2 CONECT C3 3 C2 N4 C9 CONECT C5 4 S1 C6 N4 H5 CONECT C7 3 O8 C6 N4 CONECT O8 1 C7 CONECT C6 4 C5 C7 C15 H6 CONECT N4 3 C3 C5 C7 CONECT C9 3 C3 O10 O11 CONECT O10 1 C9 CONECT O11 2 C9 C12 CONECT C12 4 O11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C6 C16 O17 H15 CONECT C16 4 C15 1H16 2H16 3H16 CONECT O17 2 C15 C18 CONECT C18 3 O17 O19 C20 CONECT O19 1 C18 CONECT C20 4 C18 1H20 2H20 3H20 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H5 1 C5 CONECT H2 1 C2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 END HET 1PN 37 HETNAM 1PN (5S,6S)-6-[(R)ACETOXYETH-2-YL]-PENEM-3- HETNAM 2 1PN CARBOXYLATEPROPANE FORMUL 1PN C13 H17 N1 O5 S1 RESIDUE 1PP 51 CONECT O27 2 C17 H27 CONECT C17 4 O27 N16 N18 H17 CONECT N18 3 C17 C19 H18 CONECT C19 3 N18 C20 C24 CONECT C20 3 C19 CL25 C21 CONECT CL25 1 C20 CONECT C21 3 C20 CL26 C22 CONECT CL26 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 4 N16 C10 N7 H11 CONECT C10 3 C11 C9 H10 CONECT C9 3 C10 C12 N8 CONECT C12 4 C9 C15 C14 C13 CONECT C15 4 C12 1H15 2H15 3H15 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT N8 3 C9 N7 HN8 CONECT N7 3 C11 N8 C5 CONECT C5 3 N7 C4 C6 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 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H17 1 C17 CONECT H27 1 O27 CONECT H18 1 N18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT HN8 1 N8 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 END HET 1PP 51 HETNAM 1PP (S)-{[(3R)-5-TERT-BUTYL-2-PHENYL-2,3-DIHYDRO-1H- HETNAM 2 1PP PYRAZOL-3-YL]AMINO}[(2,3-DICHLOROPHENYL)AMINO]METHANOL FORMUL 1PP C20 H24 N4 O1 CL2 RESIDUE 1PR 64 CONECT O9' 2 P7' H9' CONECT O8' 2 P7' H8' CONECT 1O0' 1 P7' CONECT O6' 2 C5' P7' CONECT C5' 4 O6' C4' 1H5' 2H5' 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 1HN9 2HN9 CONECT N6 3 C5 C7 HN6 CONECT C5 3 N1 C4 N6 CONECT C7 4 N6 N8 1H7 2H7 CONECT C1" 4 C2" N8 1H" 2H" CONECT C2" 3 C1" C3" O2" CONECT C3" 4 C2" C4" O3" H3" CONECT C4" 4 C3" C5" O4" H4" CONECT C5" 4 C4" O6" 1H5" 2H5" CONECT N8 3 C7 C1" HN8 CONECT O2" 1 C2" CONECT O3" 2 C3" HO3 CONECT O4" 2 C4" HO4 CONECT O6" 2 C5" P7" CONECT P7" 4 O6" 1O2" O8" O9" CONECT 1O2" 1 P7" CONECT O8" 2 P7" H8" CONECT O9" 2 P7" H9" CONECT P7' 4 O9' O8' 1O0' O6' CONECT H8' 1 O8' CONECT H9' 1 O9' CONECT 1H5' 1 C5' CONECT 2H5' 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 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN6 1 N6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT 1H" 1 C1" CONECT 2H" 1 C1" CONECT H3" 1 C3" CONECT HO3 1 O3" CONECT H4" 1 C4" CONECT HO4 1 O4" CONECT 1H5" 1 C5" CONECT 2H5" 1 C5" CONECT H8" 1 O8" CONECT H9" 1 O9" END HET 1PR 64 HETNAM 1PR [(2R,3S,4R,5R)-5-{4-(AMINOCARBONYL)-5-[({[(3R,4R)-3,4- HETNAM 2 1PR DIHYDROXY-2-OXO-5-(PHOSPHONOOXY)PENTYL]AMINO}METHYL) HETNAM 3 1PR AMINO]-1H-IMIDAZOL-1-YL}-3,4-DIHYDROXYTETRAHYDROFURAN- HETNAM 4 1PR 2-YL]METHYL DIHYDROGEN PHOSPHATE FORMUL 1PR C15 H27 N5 O15 P2 RESIDUE 1PS 24 CONECT N1 3 C3 C1 C6 CONECT C1 3 N1 H1 C2 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 1H6 2H6 C7 CONECT C7 4 C6 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 S1 CONECT S1 4 C8 O1 O2 O3 CONECT O1 1 S1 CONECT O2 1 S1 CONECT O3 1 S1 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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 4PT 1H1 2H1 C1 CONECT N2 4PT 1H2 2H2 C2 CONECT C1 4 N1 C2 C6 H1 CONECT C2 4 N2 C1 C3 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT 1H1 1 N1 CONECT 2H1 1 N1 CONECT 1H2 1 N2 CONECT 2H2 1 N2 CONECT H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 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 1H6 2H6 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 1H11 2H11 CONECT C12 4 C6 C11 1H12 2H12 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 H8 1 C8 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H23 1 C23 CONECT H22 1 C22 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 N10 CONECT H16 1 N16 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 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 1HB 2HB 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 1HB 1 CB CONECT 2HB 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 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 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 2 C3* 3HO2 CONECT C2* 4 C3* O2* C1* H2* CONECT O2* 2 C2* 2HO2 CONECT C1* 4 N1 O4* C2* H1* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT H1* 1 C1* CONECT 2HO2 1 O2* CONECT 3HO2 1 O3* CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 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 1SA 14 CONECT S1 4 O1 O2 N1 C1 CONECT O1 1 S1 CONECT O2 1 S1 CONECT N1 3 S1 1HN1 2HN1 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 1HN4 2HN4 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET 1SA 14 HETNAM 1SA 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE FORMUL 1SA C2 H4 N4 O2 S2 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 C11 C2 CONECT C2 3 C1 C3 S7 CONECT C3 3 C4 C2 H3 CONECT S7 4 C2 O7A O7B N8 CONECT N8 3 S7 C9 HN8 CONECT C9 3 N8 O9 N10 CONECT N10 3 C9 C2' H10 CONECT C2' 3 N10 N3' N1' 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 1H13 2H13 3H13 CONECT O11 1 C11 CONECT C8' 4 C4' 1H8' 2H8' 3H8' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT H10 1 N10 CONECT 1H8' 1 C8' CONECT 2H8' 1 C8' CONECT 3H8' 1 C8' CONECT H5' 1 C5' CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' END HET 1SM 41 HETSYN 1SM SULFOMETURON METHYL HETNAM 1SM METHYL 2-[({[(4,6-DIMETHYLPYRIMIDIN-2-YL)AMINO] HETNAM 2 1SM CARBONYL}AMINO)SULFONYL]BENZOATE FORMUL 1SM C15 H16 N4 O5 S1 RESIDUE 1SQ 19 CONECT N1 3 C2 1HN1 2HN1 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 C11 C7 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 1HN1 1 N1 CONECT 2HN1 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 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 C23 N6 CONECT N6 3 C5 C7 C24 CONECT C7 3 N6 C22 C8 CONECT C8 3 C7 C16 N9 CONECT N9 3 C8 C10 C28 CONECT C10 3 N9 C15 C11 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 O33 C26 H25 CONECT C26 4 C25 C27 N31 H26 CONECT C27 4 C26 C28 1H27 2H27 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 1H32 2H32 3H32 CONECT O33 2 C25 C34 CONECT C34 4 O33 1H34 2H34 3H34 CONECT C35 4 C24 1H35 2H35 3H35 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 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT HN31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 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- HETNAM 2 1ST (METHYLAMINO)-6,7,8,9-TETRAHYDRO-5H,14H-5,9-EPOXY-4B, HETNAM 3 1ST 9A,15-TRIAZADIBENZO[B,H]CYCLONONA[1,2,3,4-JKL] HETNAM 4 1ST CYCLOPENTA[E]-AS-INDACEN-14-ONE FORMUL 1ST C28 H24 N4 O4 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 C11 C2 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 1H13 2H13 3H13 CONECT O11 1 C11 CONECT S7 4 C2 O7A O7B N8 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 C10 C2' CONECT C2' 3 N10 N1' N3' CONECT N1' 2 C2' C6' CONECT C6' 3 N1' C7' N5' CONECT N5' 2 C6' C4' CONECT C4' 3 N5' N3' O4' CONECT N3' 2 C2' C4' CONECT C10 4 N10 1H10 2H10 3H10 CONECT O4' 2 C4' C5' CONECT C5' 4 O4' 1H5' 2H5' 3H5' CONECT C7' 4 C6' 1H7' 2H7' 3H7' CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT HN8 1 N8 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H7' 1 C7' CONECT 2H7' 1 C7' CONECT 3H7' 1 C7' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 3H5' 1 C5' END HET 1TB 44 HETSYN 1TB TRIBENURON METHYL HETNAM 1TB METHYL 2-[4-METHOXY-6-METHYL-1,3,5-TRAZIN-2-YL(METHYL) HETNAM 2 1TB CARBAMOYLSULFAMOYL]BENZOATE FORMUL 1TB C15 H17 N5 O6 S1 RESIDUE 1TP 59 CONECT N1* 2 C2* C6* CONECT C2* 3 N1* C2A N3* CONECT C2A 4 C2* 1H2A 2H2A 3H2A CONECT N3* 2 C2* C4* CONECT C4* 3 N3* N4* C5* CONECT N4* 3 C4* 1H4* 2H4* CONECT C5* 3 C4* C6* C7* CONECT C6* 3 N1* C5* H6* CONECT C7* 4 C5* 1H7* 2H7* N3 CONECT N3 3 C7* C2 C4 CONECT C2 4 N3 H2 S1 C15 CONECT S1 2 C2 C5 CONECT C5 4 S1 H5 C4 C5A CONECT C4 4 N3 C5 H4 C4A CONECT C4A 4 C4 1H4A 2H4A 3H4A CONECT C5A 4 C5 1H5A 2H5A C5B CONECT C5B 4 C5A 1H5B 2H5B O5G CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 2 P1 1H6A CONECT O13 2 P1 3HO1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 2 P2 1H6B CONECT O23 2 P2 3HO2 CONECT C15 4 C2 O25 C35 C25 CONECT O25 2 C15 H25 CONECT C35 4 C15 1H35 2H35 3H35 CONECT C25 3 C15 O35 O45 CONECT O35 1 C25 CONECT O45 2 C25 H45 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT 1H4* 1 N4* CONECT 2H4* 1 N4* CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B CONECT H25 1 O25 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H45 1 O45 CONECT 1H6A 1 O12 CONECT 1H6B 1 O22 CONECT 3HO1 1 O13 CONECT 3HO2 1 O23 END HET 1TP 59 HETNAM 1TP 1-(2-{(2S,4R,5R)-3-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL) HETNAM 2 1TP METHYL]-2-[(1S)-1-CARBOXY-1-HYDROXYETHYL]-4-METHYL-1, HETNAM 3 1TP 3-THIAZOLIDIN-5-YL}ETHOXY)-1,1,3,3-TETRAHYDROXY- HETNAM 4 1TP 1LAMBDA~5~-DIPHOSPHOX-1-EN-2-IUM 3-OXIDE FORMUL 1TP C15 H27 N4 O10 P2 S1 RESIDUE 1TQ 32 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG NE1 HD1 CONECT CD2 3 CG CE3 CE2 CONECT NE1 3 CD1 CE2 HNE1 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 HOXT CONECT O2 2 CZ2 HO2 CONECT CH3 3 O1 N2 HH3 CONECT N2 3 CH2 CH3 HN2 CONECT O1 1 CH3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HNE1 1 NE1 CONECT HE3 1 CE3 CONECT HZ3 1 CZ3 CONECT HOXT 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 1TY 41 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 OX1 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 HOH CONECT C3' 3 C4' C2' H3' CONECT C2' 3 C3' C1' H2' CONECT C1' 3 C2' C2 C6' CONECT C6' 3 C1' C5' H6' CONECT C5' 3 C6' C4' H5' CONECT C4' 3 C3' C5' H4' CONECT C2 4 C1' C1 1H2 2H2 CONECT C1 4 NX1 C2 1H1 2H1 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H6' 1 C6' CONECT H5' 1 C5' CONECT H4' 1 C4' CONECT H3' 1 C3' CONECT H2' 1 C2' CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HXT 1 OXT END HET 1TY 41 HETNAM 1TY 3-{(3E)-4-HYDROXY-6-OXO-3-[(2-PHENYLETHYL)IMINO] HETNAM 2 1TY CYCLOHEXA-1,4-DIEN-1-YL}ALANINE FORMUL 1TY C17 H18 N2 O4 RESIDUE 1UN 85 CONECT C1 4 C2 C6 C10 H1 CONECT C2 4 C1 C3 C9 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT N7 3 C8 C10 C18 CONECT C8 4 N7 C9 C11 H8 CONECT C9 4 C2 C8 1H9 2H9 CONECT C10 4 C1 N7 1H10 2H10 CONECT C11 3 C8 N12 O17 CONECT N12 3 C11 C13 HNC CONECT C13 4 N12 C14 C15 C16 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 1H15 2H15 3H15 CONECT C16 4 C13 1H16 2H16 3H16 CONECT O17 1 C11 CONECT C18 4 N7 C19 1H18 2H18 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 1H23 2H23 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 1H39 2H39 3H39 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT HNC 1 N12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT HOL 1 O21 CONECT HNM 1 N22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT HO 1 O38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H30 1 C30 CONECT H31 1 C31 CONECT H32 1 C32 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- HETNAM 2 1UN PHENYL SULFANYL-BUTYL]-DECAHYDRO-ISOQUINOLINE-3- HETNAM 3 1UN CARBOXYLIC ACID TERT-BUTYLAMIDE FORMUL 1UN C32 H45 N3 O4 S1 RESIDUE 200 23 CONECT N 3 CA H 1HN CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT O 1 C CONECT OXT 2 C HXT CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 1HD1 CONECT CD2 3 CG 1HD2 CE2 CONECT CE1 3 CD1 CZ 1HE1 CONECT CE2 3 CD2 1HE2 CZ CONECT CZ 3 CE1 CE2 CL CONECT CL 1 CZ CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT 1HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD2 1 CD2 CONECT 1HE2 1 CE2 CONECT 1HE1 1 CE1 CONECT 1HD1 1 CD1 END HET 200 23 HETNAM 200 4-CHLORO-L-PHENYLALANINE FORMUL 200 C9 H10 N1 O2 CL1 RESIDUE 201 39 CONECT C4 3 C5 C2 C6 CONECT C2 3 C4 H2 C3 CONECT C3 3 C2 C1 C23 CONECT C1 3 C3 H1 C7 CONECT C7 3 C1 C6 C11 CONECT C6 3 C4 C7 H6 CONECT C23 3 C3 C9 C8 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 C18 C19 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 1HN1 2HN1 CONECT O1 2 C5 HO1 CONECT O2 1 C5 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H8 1 C8 CONECT H18 1 C18 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H19 1 C19 END HET 201 39 HETSYN 201 5-(AMINOCARBONYL)-1,1':4',1''-TERPHENYL-3-CARBOXYLIC HETSYN 2 201 ACID 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 2BR H1 CONECT O2 1BR CONECT O3 1BR CONECT H1 1 O1 END HET 202 5 HETNAM 202 BROMIC ACID FORMUL 202 H1 O3 BR1 RESIDUE 203 16 CONECT O19 1 C18 CONECT C18 3 O19 N17 C13 CONECT N17 3 C18 S16 H17 CONECT C13 3 C18 N12 C14 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 HETNAM 2 203 2,2-DIOXIDE FORMUL 203 C4 H4 N4 O3 S1 RESIDUE 204 22 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 O3 1H2 2H2 CONECT O3 2 C2 C4 CONECT C4 3 O3 C6 O5 CONECT O5 1 C4 CONECT C6 3 C4 C12 C7 CONECT C7 3 C6 H7 N8 CONECT N8 2 C7 C9 CONECT C9 3 N8 N11 N10 CONECT N10 3 C9 1H10 2H10 CONECT N11 2 C9 C12 CONECT C12 3 C6 N11 O13 CONECT O13 2 C12 H13 CONECT H13 1 O13 CONECT H7 1 C7 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 204 22 HETNAM 204 2-AMINO-4-HYDROXYPYRIMIDINE-5-CARBOXYLIC ACID ETHYL HETNAM 2 204 ESTER FORMUL 204 C7 H9 N3 O3 RESIDUE 205 27 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 N17 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C18 C4 CONECT C4 3 C5 H4 C3 CONECT C3 3 C2 C4 O17 CONECT C11 3 C12 C10 CL17 CONECT C10 3 C11 C8 C15 CONECT C8 3 C10 N17 O17 CONECT C12 3 C11 C13 H12 CONECT C14 3 C15 H14 C13 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 H19 1 O19 CONECT H4 1 C4 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H1 1 C1 CONECT H6 1 C6 END HET 205 27 HETNAM 205 2-(2,6-DICHLOROPHENYL)-1,3-BENZOXAZOLE-6-CARBOXYLIC HETNAM 2 205 ACID FORMUL 205 C14 H7 N1 O3 CL2 RESIDUE 207 36 CONECT N1 2 C6 C2 CONECT C2 3 N1 C3 N2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 N9 C5 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 O6 CONECT O6 2 C6 C9 CONECT C9 4 O6 C10 1H9C 2H9C CONECT N7 2 C5 C8 CONECT C8 3 N7 H8 N9 CONECT N9 3 C4 C8 H9 CONECT N2 3 C2 1H2N 2H2N CONECT C10 4 C9 C15 C11 H10 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C10 C14 1H15 2H15 CONECT 1H2N 1 N2 CONECT 2H2N 1 N2 CONECT H3 1 C3 CONECT H9 1 N9 CONECT H8 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 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 1H30 2H30 3H30 CONECT C28 4 C30 O25 1H28 2H28 CONECT O25 2 C28 C15 CONECT C15 4 O25 C13 C19 H15 CONECT C13 3 C15 O20 O22 CONECT O22 2 C13 HO22 CONECT O20 1 C13 CONECT C19 4 C15 C18 1H19 2H19 CONECT C18 3 C19 C21 C17 CONECT C21 3 C18 C14 H21 CONECT C17 3 C18 C11 H17 CONECT C11 3 C17 C8 C12 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 1H9 2H9 CONECT C3 3 C9 C7 N2 CONECT C7 3 C3 O5 C26 CONECT C26 4 C7 1H26 2H26 3H26 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H15 1 C15 CONECT HO22 1 O22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H21 1 C21 CONECT H17 1 C17 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H14 1 C14 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 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- HETNAM 2 208 YL]METHYL}-1H-INDOL-5-YL)-2-ETHOXYPROPANOIC ACID FORMUL 208 C24 H23 N2 O4 CL1 RESIDUE 209 23 CONECT N1 3 C6 C2 C15 CONECT C2 3 N1 C3 O20 CONECT C3 3 C2 N7 C4 CONECT C4 3 C3 N9 N5 CONECT N5 3 C4 C6 C11 CONECT C6 3 N1 N5 O19 CONECT N7 2 C3 C8 CONECT C8 3 N7 N10 N9 CONECT N9 3 C4 C8 HN9 CONECT N10 3 C8 1H10 2H10 CONECT C11 4 N5 1H11 2H11 3H11 CONECT C15 4 N1 1H15 2H15 3H15 CONECT O19 1 C6 CONECT O20 1 C2 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT HN9 1 N9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 209 23 HETNAM 209 8-AMINO-1,3-DIMETHYL-3,7-DIHYDROPURINE-2,6-DIONE FORMUL 209 C7 H9 N5 O2 RESIDUE 20S 68 CONECT C4 3 O17 O7 C7 CONECT C7 4 C4 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 H4 H11 CONECT C12 4 C11 C31 H5 H12 CONECT C1 4 C17 O2 C2 H1 CONECT C2 4 C1 C3 O4 H2 CONECT C3 4 C2 C13 O5 H3 CONECT C13 4 C3 O2 O6 C18 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 O1 1H17 2H17 CONECT O1 2 C17 HO1 CONECT C18 4 C13 O3 1H18 2H18 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 O6 O15 C24 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 1H32 2H32 CONECT O17 2 C4 C32 CONECT C31 4 C12 1H31 2H31 3H31 CONECT O7 1 C4 CONECT HO1 1 O1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H1 1 C1 CONECT H21 1 C21 CONECT H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H4 1 C11 CONECT H11 1 C11 CONECT H5 1 C12 CONECT H12 1 C12 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H16 1 C16 CONECT HO13 1 O13 CONECT H27 1 C27 CONECT HO11 1 O11 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT H2 1 C2 CONECT HO4 1 O4 END HET 20S 68 HETNAM 20S BETA-D-FRUCTOFURANOSYL 6-O-OCTANOYL-ALPHA-D- HETNAM 2 20S GLUCOPYRANOSIDE FORMUL 20S C20 H36 O12 RESIDUE 210 24 CONECT P1 4 O5 O2 O3 C7 CONECT O2 2 P1 HO2 CONECT O3 2 P1 HO3 CONECT O5 1 P1 CONECT C7 4 P1 C16 O14 P8 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 1H16 2H16 CONECT C19 4 C16 N22 1H19 2H19 CONECT N22 3 C19 1H22 2H22 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO10 1 O10 CONECT HO12 1 O12 CONECT HO14 1 O14 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H22 1 N22 CONECT 2H22 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 1H1 2H1 CONECT C2 4 O1 C1 1H2 2H2 CONECT O3 2 C6 HO3 CONECT C3 4 C4 N1 1H3 2H3 CONECT C4 4 O2 C3 1H4 2H4 CONECT C5 4 C6 N1 1H5 2H5 CONECT C6 4 O3 C5 1H6 2H6 CONECT N1 3 C1 C3 C5 CONECT HO1 1 O1 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 C30 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C35 C12 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 C61 C25 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 C32 C35 N31 CONECT N31 3 C30 N47 C43 CONECT C32 4 C21 C30 1H32 2H32 CONECT C35 4 C11 C30 1H35 2H35 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N46 C43 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 C66 C62 CONECT C62 3 C61 C63 H62 CONECT C63 3 C62 P71 C64 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 H73 1 O73 CONECT H74 1 O74 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H62 1 C62 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H56 1 O56 CONECT H58 1 O58 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 END HET 213 76 HETNAM 213 4'-((2S)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 213 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL)-1, HETNAM 3 213 1'-BIPHENYL-3-YLPHOSPHONIC ACID FORMUL 213 C34 H29 N3 O6 F2 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 C30 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C10 3 C11 C15 H10 CONECT C11 3 C10 C35 C12 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 C68 C25 CONECT C25 3 C20 C24 H25 CONECT C30 4 C4 C32 C35 N31 CONECT N31 3 C30 N47 C43 CONECT C32 4 C21 C30 1H32 2H32 CONECT C35 4 C11 C30 1H35 2H35 CONECT C40 3 C41 C45 H40 CONECT C41 3 C40 C42 H41 CONECT C42 3 C41 N46 C43 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 C67 C63 H62 CONECT C71 4 C67 1H71 2H71 3H71 CONECT C63 3 C62 C64 H63 CONECT C64 3 C61 C63 C65 CONECT C65 3 C64 C70 N66 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 1H71 1 C71 CONECT 2H71 1 C71 CONECT 3H71 1 C71 CONECT H62 1 C62 CONECT H63 1 C63 CONECT H61 1 C61 CONECT H69 1 C69 CONECT H80 1 O80 CONECT H81 1 O81 CONECT H23 1 C23 CONECT H22 1 C22 CONECT H20 1 C20 CONECT H25 1 C25 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H56 1 O56 CONECT H57 1 O57 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H41 1 C41 CONECT H40 1 C40 CONECT H45 1 C45 CONECT H44 1 C44 END HET 214 84 HETNAM 214 6-[4-((2R)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 214 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL) HETNAM 3 214 PHENYL]-2-METHYLQUINOLIN-8-YLPHOSPHONIC ACID FORMUL 214 C38 H32 N4 O6 F2 P2 RESIDUE 215 61 CONECT C3 3 N4 C2 C8 CONECT C5 3 C6 N4 N1 CONECT C6 3 C5 C17 C21 CONECT C21 3 C6 C20 H21 CONECT C23 4 C24 O22 1H23 2H23 CONECT C31 4 C32 C30 1H31 2H31 CONECT C32 3 C31 C28 N33 CONECT O34 2 N33 H34 CONECT N33 2 C32 O34 CONECT C30 4 C31 C29 1H30 2H30 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 N1 C7 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 O22 C18 CONECT C18 3 C19 C17 H18 CONECT C17 3 C6 C18 H17 CONECT O22 2 C23 C19 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C27 C26 CONECT C27 4 N25 1H27 2H27 3H27 CONECT C26 4 N25 1H26 2H26 3H26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H21 1 C21 CONECT H20 1 C20 CONECT HN1 1 N1 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H34 1 O34 END HET 215 61 HETNAM 215 (1Z)-5-(2-{4-[2-(DIMETHYLAMINO)ETHOXY]PHENYL}-5- HETNAM 2 215 PYRIDIN-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 1H21 2H21 CONECT C22 3 C21 C23 H22 CONECT C23 3 C22 1H23 2H23 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 1H71 2H71 CONECT C72 3 C71 C73 H72 CONECT C73 3 C72 1H73 2H73 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT 1H71 1 C71 CONECT 2H71 1 C71 CONECT H72 1 C72 CONECT 1H73 1 C73 CONECT 2H73 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 1H6 2H6 CONECT O1 2 C1 HO1 CONECT O2 2 C2 HO2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 1HM2 2HM2 3HM2 CONECT C2A 3 CM2 N3A N1A CONECT N1A 2 C2A C6A CONECT C6A 3 N1A C5A H6A CONECT C5A 3 C6A C7A C4A CONECT C7A 4 C5A N3 1H7A 2H7A 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 C4 CM6 CONECT CM6 4 C5 CM7 1HM6 2HM6 CONECT CM7 4 CM6 OM7 1HM7 2HM7 CONECT OM7 2 CM7 HOM7 CONECT C4 3 N3 C5 CM4 CONECT CM4 4 C4 1HM4 2HM4 3HM4 CONECT C4A 3 C5A N4A N3A CONECT N4A 3 C4A 1H4A 2H4A CONECT N3A 2 C2A C4A CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H6A 1 C6A CONECT 1H7A 1 C7A CONECT 2H7A 1 C7A CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT 1HM6 1 CM6 CONECT 2HM6 1 CM6 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT HOM7 1 OM7 CONECT 1HM4 1 CM4 CONECT 2HM4 1 CM4 CONECT 3HM4 1 CM4 CONECT 1H4A 1 N4A CONECT 2H4A 1 N4A END HET 218 38 HETNAM 218 1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-(2- HETNAM 2 218 HYDROXYETHYL)-2-METHYLPYRIDINIUM FORMUL 218 C14 H19 N4 O1 1+ RESIDUE 219 38 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 1H12 2H12 C21 CONECT O17 1 C7 CONECT O19 2 P9 H19 CONECT C21 3 C12 C28 C24 CONECT C24 4 C21 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C21 C27 1H28 2H28 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H24 1 C24 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 CONECT 1H28 1 C28 CONECT 2H24 1 C24 CONECT 2H25 1 C25 CONECT 2H26 1 C26 CONECT 2H27 1 C27 CONECT 2H28 1 C28 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H19 1 O19 CONECT H6 1 C6 END HET 219 38 HETSYN 219 PAS219 HETNAM 219 CYCLOHEXYLMETHYL 2-FORMYLPHENYL HYDROGEN PHOSPHATE FORMUL 219 C14 H18 O5 P1 RESIDUE 220 39 CONECT O1 1 C1 CONECT C1 3 O1 C2 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C7 C15 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 C11 C14 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 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 N9 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C8 CONECT C7 4 C2 F19 F18 F20 CONECT C8 4 C6 F22 F21 F23 CONECT N9 3 C4 C10 HN9 CONECT C10 4 N9 C11 S14 H10 CONECT C11 4 C10 C16 C12 H11 CONECT C12 3 C11 N13 O15 CONECT N13 3 C12 1H13 2H13 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 1H13 1 N13 CONECT 2H13 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- HETNAM 2 221 CYANO-3-THIOXOPROPANAMIDE FORMUL 221 C12 H9 N3 O1 F6 S1 RESIDUE 222 56 CONECT C13 3 C14 O18 N11 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 N11 C3 CONECT C3 3 C2 CL1 C4 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 N21 N17 CONECT N17 2 N11 C16 CONECT O18 1 C13 CONECT N21 3 C16 C23 C22 CONECT C22 4 N21 C24 1H22 2H22 CONECT C23 3 N21 C33 C37 CONECT C33 3 C23 C34 H33 CONECT C34 3 C33 C35 H34 CONECT C35 3 C34 F42 C36 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 1H24 2H24 CONECT C27 4 C24 N30 1H27 2H27 CONECT N30 3 C27 C43 C46 CONECT C43 3 N30 O55 C44 CONECT C44 3 C43 C47 C45 CONECT C45 3 C44 C50 C46 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H36 1 C36 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 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- HETNAM 2 222 OXO-1,6-DIHYDROPYRIDAZIN-3-YL]AMINO}PROPYL)-1H- HETNAM 3 222 ISOINDOLE-1,3(2H)-DIONE FORMUL 222 C27 H19 N4 O3 CL2 F1 RESIDUE 223 36 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT C4 3 C5 C9 N3 CONECT C5 3 C4 N7 C6 CONECT C6 3 N1 C5 N6 CONECT C8 3 N7 C9 H8 CONECT N6 3 C6 1HN6 2HN6 CONECT N3 2 C2 C4 CONECT C9 3 C4 C8 C10 CONECT N7 3 C5 C8 HN7 CONECT C10 4 C9 N1* 1H10 2H10 CONECT N1* 3 C10 C6* C2* CONECT C6* 4 N1* C4* 1H6* 2H6* CONECT C4* 4 C6* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* HO5* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* HO3* CONECT C2* 4 N1* C3* 1H2* 2H2* CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO5* 1 O5* CONECT H3* 1 C3* CONECT HO3* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 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) HETNAM 2 223 METHYL]-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 1H4 2H4 CONECT C5 4 C4 O2 C8 O1 CONECT O1 2 C5 C7 CONECT O2 2 C5 C6 CONECT C6 4 O2 C7 1H6 2H6 CONECT C7 4 O1 C6 1H7 2H7 CONECT C8 4 C5 C9 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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) HETSYN 2 224 METHYL]-1,3-DIOXOLANE HETNAM 224 1-({2-[2-(4-CHLOROPHENYL)ETHYL]-1,3-DIOXOLAN-2-YL} HETNAM 2 224 METHYL)-1H-IMIDAZOLE FORMUL 224 C15 H17 N2 O2 CL1 RESIDUE 226 23 CONECT OAB 2 CAM HOAB CONECT CAM 3 OAB CAJ CAN 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 CAO OAE CONECT OAE 2 CAK HOAE CONECT CAO 3 CAN CAK CAL CONECT CAL 3 CAO CAG OAA 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 1H34 2H34 3H34 CONECT C32 4 N33 C30 1H32 2H32 CONECT C4 3 C9 C1 H4 CONECT C7 3 C13 C3 H7 CONECT C9 3 C4 O14 C13 CONECT C13 3 C7 C9 O17 CONECT C20 3 C15 C24 C16 CONECT C21 4 O17 1H21 2H21 3H21 CONECT N5 3 C10 C2 C11 CONECT C18 4 O14 1H18 2H18 3H18 CONECT C16 4 C20 C11 1H16 2H16 CONECT O17 2 C13 C21 CONECT C19 3 S22 C23 C15 CONECT O26 1 S22 CONECT S22 4 C19 O26 N25 O27 CONECT O27 1 S22 CONECT N25 3 S22 C30 C29 CONECT C30 4 C32 N25 1H30 2H30 CONECT N33 3 C34 C32 C31 CONECT C31 4 N33 C29 1H31 2H31 CONECT C29 4 N25 C31 1H29 2H29 CONECT C23 3 C19 C28 H23 CONECT C28 3 C23 C24 H28 CONECT C15 3 C20 C19 C10 CONECT C10 4 N5 C15 1H10 2H10 CONECT C24 3 C20 C28 H24 CONECT C11 4 N5 C16 1H11 2H11 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 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT H23 1 C23 CONECT H28 1 C28 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H24 1 C24 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 END HET 227 63 HETNAM 227 6,7-DIMETHOXY-4-{8-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]- HETNAM 2 227 3,4-DIHYDROISOQUINOLIN-2(1H)-YL}QUINAZOLINE FORMUL 227 C24 H29 N5 O4 S1 RESIDUE 228 55 CONECT C28 3 C23 C27 H28 CONECT C27 3 C28 O31 C26 CONECT O31 2 C27 C30 CONECT C30 4 O31 O29 1H30 2H30 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 1H22 2H22 CONECT C21 4 C22 N20 1H21 2H21 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 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C15 N13 1H14 2H14 CONECT N13 3 C17 C14 C1 CONECT C1 3 N13 C6 N1 CONECT N1 2 C1 C3 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C12 N4 CONECT C12 4 C5 1H12 2H12 3H12 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT HN20 1 N20 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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- HETNAM 2 228 YL)-6-METHYLPYRIMIDIN-4-YL]-D-PROLINAMIDE FORMUL 228 C22 H24 N6 O3 RESIDUE 22M 34 CONECT C1 3 C2 C9 H1 CONECT C2 3 C1 C3 C6 CONECT C3 3 C2 N5 N4 CONECT N4 2 C3 HN4 CONECT N5 3 C3 1HN5 2HN5 CONECT C6 3 C2 C7 H6 CONECT C7 3 C6 N19 C8 CONECT C8 3 C7 C9 C10 CONECT C9 3 C1 C8 H9 CONECT C10 3 C8 C11 H10 CONECT C11 3 C10 N19 C12 CONECT C12 3 C11 C17 C13 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 1H18 2H18 3H18 CONECT N19 3 C7 C11 HN19 CONECT H1 1 C1 CONECT HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 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 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 1H19 2H19 CONECT C10 3 C9 C11 O10 CONECT O10 2 C10 C18 CONECT C18 4 O10 1H18 2H18 3H18 CONECT C20 4 C19 N21 1H20 2H20 CONECT N21 3 C20 C22 C26 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 C27 H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 N21 C25 1H26 2H26 CONECT C27 4 C24 C28 1H27 2H27 CONECT C28 4 C27 C27' 1H28 2H28 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' 3C13' C14' H7' CONECT C8' 3 C9' C14' H8' CONECT C9' 3 C8' C10' H9' CONECT C11' 3C15' C10' H11' CONECT C12' 3 C4' C5' C17' CONECT C13' 3 C6' N7' C16' CONECT C14' 3 N7' C8' C15' CONECT C15' 3C11' C14' C16' CONECT C16' 3C13' C15' C17' CONECT C17' 3 C1' C12' C16' CONECT C19' 4 N2' C20' 3H19 4H19 CONECT C10' 3 C9' C11' O10' CONECT O10' 2C10' C18' CONECT C18' 4O10' 4H18 5H18 6H18 CONECT C20' 4C19' N21' 3H20 4H20 CONECT N21' 3C20' C22' C26' CONECT C22' 4N21' C23' 3H22 4H22 CONECT C23' 4C22' C24' 3H23 4H23 CONECT C24' 4C23' C25' C27' H24' CONECT C25' 4C24' C26' 3H25 4H25 CONECT C26' 4N21' C25' 3H26 4H26 CONECT C27' 4 C28 C24' 3H27 4H27 CONECT H1 1 C1 CONECT H1' 1 C1' CONECT H3 1 C3 CONECT H3' 1 C3' CONECT H4 1 C4 CONECT H4' 1 C4' CONECT H5 1 C5 CONECT H5' 1 C5' CONECT H6 1 C6 CONECT H6' 1 C6' CONECT H7 1 N7 CONECT H7' 1 N7' CONECT H8 1 C8 CONECT H8' 1 C8' CONECT H9 1 C9 CONECT H9' 1 C9' CONECT H11 1 C11 CONECT H11' 1C11' CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 4H18 1C18' CONECT 5H18 1C18' CONECT 6H18 1C18' CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1C19' CONECT 4H19 1C19' CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1C20' CONECT 4H20 1C20' CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1C22' CONECT 4H22 1C22' CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1C23' CONECT 4H23 1C23' CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1C25' CONECT 4H25 1C25' CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1C26' CONECT 4H26 1C26' CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1C27' CONECT 4H27 1C27' CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H24 1 C24 CONECT H24' 1C24' END HET 232 113 HETSYN 232 BIS INTERCALATOR D232 HETNAM 232 1,3-DI[[[10-METHOXY-7H-PYRIDO[4,3-C]CARBAZOL-2-IUMYL]- HETNAM 2 232 ETHYL]-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 H6 1 O2 CONECT H7 1 O3 CONECT H8 1 O4 CONECT H9 1 C6 CONECT H10 1 C6 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- HETNAM 2 233 2-YLCARBAMOYL)-PENTYL]-CARBAMIC ACID METHYL ESTER FORMUL 233 C14 H26 N2 O8 RESIDUE 234 46 CONECT C1 3 C6 C2 F1 CONECT C2 3 C1 C7 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 C8 CONECT C5 3 C4 H5 C6 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 C16 C15 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 H8 C41 CONECT C32 3 O3 C33 C37 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 O14 C37 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 1H39 2H39 3H39 CONECT O14 2 C36 H14 CONECT O3 2 C32 C40 CONECT C40 4 O3 C41 1H40 2H40 CONECT C41 3 C8 C40 H41 CONECT F1 1 C1 CONECT HO1 1 O1 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H41 1 C41 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H14 1 O14 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 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 N1 O7 F1 RESIDUE 239 42 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C12 CONECT N19 3 C17 1H19 2H19 CONECT C12 3 C17 C13 C11 CONECT C13 3 C12 H13 C3 CONECT C3 3 C13 C4 C2 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C1 C23 CONECT C1 3 C6 H1 C2 CONECT C2 3 C3 C1 C10 CONECT C10 3 C2 H10 C11 CONECT C11 3 C12 C10 H11 CONECT C23 3 C6 O35 N24 CONECT O35 1 C23 CONECT N24 3 C23 H24 C25 CONECT C25 3 N24 C30 C26 CONECT C30 3 C25 H30 C29 CONECT C29 3 C30 H29 C28 CONECT C28 3 C29 C27 C37 CONECT C27 3 C28 H27 C26 CONECT C26 3 C25 C27 H26 CONECT C37 4 C28 1H37 2H37 N38 CONECT N38 3 C37 1H38 2H38 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 N38 CONECT 2H38 1 N38 END HET 239 42 HETSYN 239 6-[N-(4-(AMINOMETHYL)PHENYL)CARBAMYL]-2- HETSYN 2 239 NAPHTHALENECARBOXAMIDINE HETNAM 239 6-[(Z)-AMINO(IMINO)METHYL]-N-[4-(AMINOMETHYL)PHENYL]- HETNAM 2 239 2-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 23D 51 CONECT CAS 3 CAQ CAM HAS CONECT CAQ 3 CAS CAP CLAR CONECT CLAR 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 C5 N1 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 1HAZ 2HAZ CONECT CBA 4 CAZ 1HBA 2HBA 3HBA 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 1HAF 2HAF CONECT CAE 4 CAF CAD 1HAE 2HAE CONECT CAD 4 CAE CAC 1HAD 2HAD CONECT CAC 4 CAD CAA 1HAC 2HAC CONECT CAA 4 CAG CAC NAB HAA CONECT NAB 3 CAA 1HAB 2HAB CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT 3HBA 1 CBA CONECT 1HAZ 1 CAZ CONECT 2HAZ 1 CAZ CONECT H8 1 C8 CONECT HN6 1 N6 CONECT HAN 1 CAN CONECT HAO 1 CAO CONECT HAP 1 CAP CONECT HAS 1 CAS CONECT HN2 1 N2 CONECT HAG 1 CAG CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT HAA 1 CAA CONECT 1HAB 1 NAB CONECT 2HAB 1 NAB END HET 23D 51 HETNAM 23D N2-[(1R,2S)-2-AMINOCYCLOHEXYL]-N6-(3-CHLOROPHENYL)-9- HETNAM 2 23D ETHYL-9H-PURINE-2,6-DIAMINE FORMUL 23D C19 H24 N7 CL1 RESIDUE 23F 21 CONECT N 3 CA HN HN2 CONECT CA 3 N C CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT CB 3 CA 2HB CG CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 HZ CONECT OXT 1 C CONECT HO 1 O CONECT HN 1 N CONECT HN2 1 N CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET 23F 21 HETSYN 23F DEHYDROPHENYLALANINE HETNAM 23F (2Z)-2-AMINO-3-PHENYLACRYLIC ACID FORMUL 23F C9 H9 N1 O2 RESIDUE 23I 104 CONECT O4 1 C45 CONECT C11 3 C16 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 C11 C15 C17 CONECT C20 4 S2 1H20 2H20 3H20 CONECT C21 3 C23 O21 N21 CONECT C22 3 O22 C27 N3 CONECT C24 3 C25 C23 H24 CONECT C27 3 C22 C26 C28 CONECT C30 3 O32 C38 N4 CONECT C31 4 N3 C32 C33 H31 CONECT C32 4 C31 C37 O31 H32 CONECT C33 4 C31 C34 1H33 2H33 CONECT C34 4 C33 C36 C35 H34 CONECT C35 4 C34 1H35 2H35 3H35 CONECT C17 4 C16 N21 C18 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT N21 3 C21 C17 HN21 CONECT O21 1 C21 CONECT C23 3 C21 C24 C28 CONECT C25 3 C24 N22 C26 CONECT C26 3 C27 C25 H26 CONECT C28 3 C27 C23 H28 CONECT N22 3 C25 C29 S2 CONECT C29 4 N22 1H29 2H29 3H29 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 1H36 2H36 3H36 CONECT C37 4 C32 C38 1H37 2H37 CONECT C38 4 C30 C37 C39 H38 CONECT C39 4 C38 1H39 2H39 3H39 CONECT O31 2 C32 HO31 CONECT O32 1 C30 CONECT N4 3 C30 C41 HN4 CONECT C41 4 N4 C45 C42 H41 CONECT C42 4 C41 C43 C44 H42 CONECT C43 4 C42 1H43 2H43 3H43 CONECT C44 4 C42 1H44 2H44 3H44 CONECT C45 3 O4 C41 N5 CONECT N5 3 C45 C51 HN5 CONECT C51 4 N5 C52 C53 H51 CONECT C53 4 C51 1H53 2H53 3H53 CONECT C52 4 C51 1H52 2H52 3H52 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H24 1 C24 CONECT H31 1 C31 CONECT H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT HN21 1 N21 CONECT H26 1 C26 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT HN3 1 N3 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 3H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT HO31 1 O31 CONECT HN4 1 N4 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 3H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT HN5 1 N5 CONECT H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT 3H53 1 C53 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET 23I 104 HETNAM 23I N-[(1S,2S,4R)-2-HYDROXY-1-ISOBUTYL-5-({(1S)-1- HETNAM 2 23I [(ISOPROPYLAMINO)CARBONYL]-2-METHYLPROPYL}AMINO)-4- HETNAM 3 23I METHYL-5-OXOPENTYL]-5-[METHYL(METHYLSULFONYL)AMINO]-N' HETNAM 4 23I -[(1R)-1-PHENYLETHYL]ISOPHTHALAMIDE FORMUL 23I C36 H55 N5 O7 S1 RESIDUE 23M 34 CONECT C1 3 C16 C5 C2 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 1H12 2H12 3H12 CONECT C13 3 C2 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C17 C16 CONECT C16 3 C1 C15 H16 CONECT C17 3 C15 N19 N18 CONECT N18 2 C17 HN18 CONECT N19 3 C17 1H19 2H19 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H16 1 C16 CONECT HN18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 END HET 23M 34 HETNAM 23M 2-(3-METHYLPHENYL)-1H-INDOLE-5-CARBOXIMIDAMIDE FORMUL 23M C16 H15 N3 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 3SEL CZ3 HZ2 CONECT CZ3 3 CD2 CZ2 HZ3 CONECT CB 4 CG CA 1HB 2HB 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 HXT 1 OXT CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 CONECT H 1 N CONECT HN2 1 N END HET 23S 24 HETNAM 23S (S)-2-AMINO-3-(6H-SELENOLO[2,3-B]-PYRROL-4-YL)- HETNAM 2 23S PROPIONIC ACID FORMUL 23S C9 H10 N2 O2 SE1 RESIDUE 23T 45 CONECT PA 4 O5* O3A O1A O2A CONECT O1A 1 PA CONECT O2A 2 PA HO2A CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C2 C6 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* 1H3* 2H3* 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 O2G O1G O3G CONECT O1G 2 PG HO1G CONECT O2G 1 PG CONECT O3G 2 PG HO3G CONECT HO2A 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 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 242 48 CONECT C4 3 N3 C2 H4 CONECT C2 3 C4 C8 C3 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 C16 C10 CONECT C10 3 C9 C11 H10 CONECT C11 3 C3 C10 H11 CONECT N15 3 C1 1H15 2H15 CONECT C16 3 C9 C21 C17 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 1H25 2H25 3H25 CONECT C29 3 C18 N31 O30 CONECT O30 1 C29 CONECT N31 3 C29 C32 HN31 CONECT C32 3 N31 C37 C33 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 F1 F2 F3 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 1H15 1 N15 CONECT 2H15 1 N15 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H20 1 C20 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 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- HETNAM 2 242 (TRIFLUOROMETHYL)PHENYL]BENZAMIDE FORMUL 242 C23 H17 N4 O1 F3 RESIDUE 244 31 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C13 C3 CONECT C3 3 C2 C4 O9 CONECT C4 3 C3 C11 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O12 CONECT O9 2 C3 C10 CONECT C10 3 O9 C18 C11 CONECT C11 3 C4 C10 H11 CONECT O12 2 C6 H12 CONECT C13 4 C2 C14 1H13 2H13 CONECT C14 2 C13 N17 CONECT N17 1 C14 CONECT C18 3 C10 C23 C19 CONECT C19 3 C18 C20 H19 CONECT C20 3 C19 C21 H20 CONECT C21 3 C20 O28 C22 CONECT C22 3 C21 C23 H22 CONECT C23 3 C18 C22 H23 CONECT O28 2 C21 H28 CONECT H28 1 O28 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H11 1 C11 CONECT H5 1 C5 CONECT H12 1 O12 CONECT H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 END HET 244 31 HETNAM 244 [5-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOFURAN-7-YL] HETNAM 2 244 ACETONITRILE FORMUL 244 C16 H11 N1 O3 RESIDUE 24A 61 CONECT C0A 4 C1A 1H0A 2H0A 3H0A CONECT C1A 4 C0A N9A 1H1A 2H1A CONECT N9A 3 C1A C8A C4A CONECT C4A 3 N9A C5A N3A 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 CR6 CR2 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 1HAB 2HAB 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 1HS1 2HS1 CONECT CS1 4 NS1 CS6 CS2 HS1 CONECT CS2 4 CS1 CS3 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 4 C2A CS3 CS5 HS4 CONECT CS5 4 CS4 CS6 1HS5 2HS5 CONECT CS6 4 CS1 CS5 1HS6 2HS6 CONECT 1H0A 1 C0A CONECT 2H0A 1 C0A CONECT 3H0A 1 C0A CONECT 1H1A 1 C1A CONECT 2H1A 1 C1A CONECT H8A 1 C8A CONECT H6A 1 N6A CONECT HR6 1 CR6 CONECT HR5 1 CR5 CONECT HR3 1 CR3 CONECT HR2 1 CR2 CONECT HA1 1 OA1 CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT HB1 1 OB1 CONECT HB2 1 OB2 CONECT HS4 1 CS4 CONECT 1HS5 1 CS5 CONECT 2HS5 1 CS5 CONECT 1HS6 1 CS6 CONECT 2HS6 1 CS6 CONECT HS1 1 CS1 CONECT 1HS1 1 NS1 CONECT 2HS1 1 NS1 CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 END HET 24A 61 HETNAM 24A {[(4-{[2-(4-AMINOCYCLOHEXYL)-9-ETHYL-9H-PURIN-6-YL] HETNAM 2 24A AMINO}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 1H7 2H7 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 END HET 24B 16 HETSYN 24B 2,4-DIFLUOROBENZYL ALCOHOL 2,4-DIFLUORO-1- HETSYN 2 24B (HYDROXYMETHYL)BENZENE HETNAM 24B (2,4-DIFLUOROPHENYL)METHANOL FORMUL 24B C7 H6 O1 F2 RESIDUE 24I 37 CONECT O5 1 C14 CONECT C14 3 O5 O6 C13 CONECT O6 2 C14 H6 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C10 1H12 2H12 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 1H7C 2H7C CONECT P1 4 C7 O1 O2 C6 CONECT O1 1 P1 CONECT O2 2 P1 H20 CONECT C6 4 P1 C8 1H6C 2H6C 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H10 1 C10 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT H4 1 O4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H5 1 C5 CONECT HA 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H20 1 O2 END HET 24I 37 HETNAM 24I (2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL} HETNAM 2 24I PENTANEDIOIC ACID FORMUL 24I C13 H16 O6 I1 P1 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 1HN 2HN CONECT CM 4 C4 1HM 2HM 3HM CONECT H5 1 C5 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET 24T 13 HETNAM 24T 2-AMINO-4-METHYLTHIAZOLE FORMUL 24T C4 H6 N2 S1 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 1H17 2H17 CONECT C18 4 C17 C19 1H18 2H18 CONECT C19 4 C18 C20 C25 C26 CONECT C20 3 C15 C19 C21 CONECT C23 4 C16 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C19 1H25 2H25 3H25 CONECT C26 4 C19 1H26 2H26 3H26 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 HO2 1 O2 CONECT HO3 1 O3 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H11 1 C11 CONECT H14 1 C14 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 END HET 254 57 HETSYN 254 SR11254 HETNAM 254 6-[HYDROXYIMINO-(5,5,8,8-TETRAMETHYL-5,6,7,8- HETNAM 2 254 TETRAHYDRO-NAPHTALEN-2-YL)-METHYL]-NAPHTALENE-2- HETNAM 3 254 CARBOXYLIC ACID FORMUL 254 C26 H27 N1 O3 RESIDUE 256 21 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 C8 S10 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 H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 O9 CONECT H12 1 O12 END HET 256 21 HETSYN 256 RU79256 HETNAM 256 PHENYL(SULFO)ACETIC ACID FORMUL 256 C8 H7 O5 S1 RESIDUE 25A 105 CONECT O1P 2 P H1P CONECT P 4 O1P O5* O2P O3P CONECT O2P 2 P H2P CONECT O3P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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 C4 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 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* O15* O11P O12P CONECT O11P 2 P1 H11P CONECT O12P 1 P1 CONECT O15* 2 P1 C15* CONECT C15* 4O15* C14* CONECT C14* 4C15* C13* O14* H14* CONECT O14* 2C14* C11* CONECT C11* 4O14* C12* N19 H11* CONECT N19 3C11* 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 1H16 2H16 CONECT C12* 4C11* O12* C13* H12* CONECT O12* 2C12* P2 CONECT C13* 4C14* C12* O13* H13* CONECT O13* 2C13* H1 CONECT P2 4O12* O25* O21P O22P CONECT O21P 2 P2 H21P CONECT O22P 1 P2 CONECT O25* 2 P2 C25* CONECT C25* 4O25* C24* CONECT C24* 4C25* O24* C23* H24* CONECT O24* 2C24* C21* CONECT C21* 4O24* N29 C22* H21* CONECT N29 3C21* 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 1H26 2H26 CONECT C22* 4C21* C23* O22* H22* CONECT O22* 2C22* H5 CONECT C23* 4C24* C22* O23* H23* CONECT O23* 2C23* H4 CONECT 1H26 1 N26 CONECT 2H26 1 N26 CONECT H22 1 C22 CONECT H28 1 C28 CONECT H21* 1C21* CONECT H24* 1C24* CONECT 1C25* CONECT 1C25* CONECT H21P 1O21P CONECT H12* 1C12* CONECT H13* 1C13* CONECT H1 1O13* CONECT H14* 1C14* CONECT 1C15* CONECT 1C15* CONECT H11P 1O11P CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H1P 1 O1P CONECT H2P 1 O2P CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H3 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H11* 1C11* CONECT H18 1 C18 CONECT H12 1 C12 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H23* 1C23* CONECT H4 1O23* CONECT H22* 1C22* CONECT H5 1O22* END HET 25A 105 HETNAM 25A 5'-O-MONOPHOSPHORYLADENYLYL(2'->5')ADENYLYL(2'->5') HETNAM 2 25A ADENOSINE FORMUL 25A C30 H38 N15 O19 P3 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 1HN 2HN CONECT CM 4 C5 1HM 2HM 3HM CONECT HN3 1 N3 CONECT H4 1 C4 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET 25T 14 HETNAM 25T 2-AMINO-5-METHYLTHIAZOLE FORMUL 25T C4 H7 N2 S1 1+ RESIDUE 262 20 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 O8 C6 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 H4 1 C4 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 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 26A 38 CONECT C10 4 N6 1H10 2H10 3H10 CONECT N6 3 C10 C9 C6 CONECT C9 4 N6 1H9 2H9 3H9 CONECT C6 3 N6 C5 N1 CONECT C5 3 C6 N7 C4 CONECT C4 3 C5 N9 N3 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 C2* O4* H1* CONECT O4* 2 C1* C4* CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* 3HO* CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H3* 1 C3* CONECT 3HO* 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H5* 1 O5* CONECT H2 1 C2 END HET 26A 38 HETNAM 26A 6N-DIMETHYLADENOSINE FORMUL 26A C12 H17 N5 O4 RESIDUE 26C 25 CONECT O17 1 C15 CONECT C15 3 O17 O16 C6 CONECT O16 2 C15 H16 CONECT C6 3 C15 C5 C1 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 C8 C12 CONECT C12 3 C7 C11 F2 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 H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 END HET 26C 25 HETNAM 26C 2',6'-DIFLUOROBIPHENYL-4-CARBOXYLIC ACID FORMUL 26C C13 H8 O2 F2 RESIDUE 26D 15 CONECT N1 3 C3 1HN1 2HN1 CONECT C3 3 N1 C5 N3 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 1HN2 2HN2 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H4 1 C4 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 26D 15 HETNAM 26D PYRIDINE-2,6-DIAMINE FORMUL 26D C5 H7 N3 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 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 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 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HO 1 O72 END HET 26P 24 HETNAM 26P 2-AMINO-6-OXOPIMELIC ACID FORMUL 26P C7 H11 N1 O5 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 1H2 2H2 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H2 1 N2 CONECT 2H2 1 N2 END HET 270 17 HETSYN 270 ZK-800270 HETNAM 270 2H-BENZOIMIDAZOL-2-YLAMINE FORMUL 270 C7 H7 N3 RESIDUE 272 27 CONECT C1 3 C2 O24 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O10 C4 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 C18 C14 CONECT C14 3 C13 O23 C15 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O22 C17 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 H22 1 O22 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H23 1 O23 CONECT H15 1 C15 CONECT H2 1 C2 CONECT H24 1 O24 CONECT H6 1 C6 CONECT H5 1 C5 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 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 1H21 2H21 3H21 CONECT C20 3 C19 C23 N3 CONECT C23 4 C20 1H23 2H23 3H23 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 1H7C 2H7C 3H7C 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 1H24 2H24 CONECT C27 4 C24 N5 1H27 2H27 CONECT N5 3 C27 C28 C26 CONECT C28 4 N5 1H28 2H28 3H28 CONECT C26 4 N5 C25 1H26 2H26 CONECT C25 4 C26 N4 1H25 2H25 CONECT N4 3 C22 C24 C25 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 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 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 END HET 274 69 HETSYN 274 MET KINASE INHIBITOR HETNAM 274 (3Z)-N-(3-CHLOROPHENYL)-3-({3,5-DIMETHYL-4-[(4- HETNAM 2 274 METHYLPIPERAZIN-1-YL)CARBONYL]-1H-PYRROL-2-YL} HETNAM 3 274 METHYLENE)-N-METHYL-2-OXOINDOLINE-5-SULFONAMIDE FORMUL 274 C28 H30 N5 O4 CL1 S1 RESIDUE 277 53 CONECT C1 4 C2 C6 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C15 C4 H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 N20 H6 CONECT C15 4 C3 C17 C35 H15 CONECT C17 4 C15 N33 C18 H17 CONECT C18 3 C17 N19 O32 CONECT N19 3 C18 C42 C45 CONECT N20 3 C6 C23 C22 CONECT C22 3 N20 O31 C27 CONECT C23 4 N20 1H23 2H23 3H23 CONECT C27 4 C22 1H27 2H27 3H27 CONECT O31 1 C22 CONECT O32 1 C18 CONECT N33 3 C17 1H33 2H33 CONECT C35 4 C15 1H35 2H35 3H35 CONECT C42 4 N19 C43 1H42 2H42 CONECT C43 4 C42 C44 F52 H43 CONECT C44 4 C43 C45 1H44 2H44 CONECT C45 4 N19 C44 1H45 2H45 CONECT F52 1 C43 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT H15 1 C15 CONECT H17 1 C17 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H33 1 N33 CONECT 2H33 1 N33 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 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- HETNAM 3 277 METHYLACETAMIDE FORMUL 277 C17 H30 N3 O2 F1 RESIDUE 288 47 CONECT C1 3 C3 C4 C2 CONECT C2 3 C1 C6 N5 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 CL11 C9 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 1H14 2H14 CONECT C15 3 C14 N16 O17 CONECT N16 3 C15 C19 C18 CONECT O17 1 C15 CONECT C18 4 N16 C21 C20 H18 CONECT C19 4 N16 C22 1H19 2H19 CONECT C20 4 C18 C23 1H20 2H20 CONECT C21 4 C18 C24 1H21 2H21 CONECT C22 4 C19 O25 1H22 2H22 CONECT C23 4 C20 C24 1H23 2H23 CONECT C24 4 C21 C23 1H24 2H24 CONECT O25 2 C22 H25 CONECT H25 1 O25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H12 1 N12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H9 1 C9 CONECT H6 1 C6 CONECT HN5 1 N5 CONECT H18 1 C18 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H20 1 C20 CONECT 2H20 1 C20 END HET 288 47 HETNAM 288 5-CHLORO-1H-INDOLE-2-CARBOXYLIC ACID{[CYCLOPENTYL-(2- HETNAM 2 288 HYDROXY-ETHYL)-CARBAMOYL]-METHYL}-AMIDE FORMUL 288 C18 H22 N3 O3 CL1 RESIDUE 292 39 CONECT C1 4 C2 C3 1H1C 2H1C CONECT C2 4 C1 C3 1H2C 2H2C 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 1H11 2H11 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 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H7 1 N7 CONECT H9 1 N9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 END HET 292 39 HETSYN 292 PNU-292137 INHIBITOR HETNAM 292 N-(3-CYCLOPROPYL-1H-PYRAZOL-5-YL)-2-(2-NAPHTHYL) HETNAM 2 292 ACETAMIDE FORMUL 292 C18 H17 N3 O1 RESIDUE 299 25 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 C7 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C11 C5 CONECT C5 3 C4 C6 O13 CONECT C6 3 C1 C5 C12 CONECT C7 4 C2 1H7 2H7 3H7 CONECT C11 3 C4 H11 O20 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 H12 1 C12 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H11 1 C11 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 2A6 45 CONECT C2 3 N1 N3 N2 CONECT C8 3 N7 N9 H8 CONECT C10 4 C11 O6 1H10 2H10 CONECT C11 4 C10 C12 C16 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C11 C15 1H16 2H16 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 H2 1 N2 CONECT H8 1 C8 CONECT H7 1 N7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H22 1 C22 END HET 2A6 45 HETNAM 2A6 2-ANILINO-6-CYCLOHEXYLMETHOXYPURINE FORMUL 2A6 C18 H21 N5 O1 RESIDUE 2AA 75 CONECT C13 4 N5 1H13 2H13 3H13 CONECT N5 3 C13 C11 C12 CONECT C12 4 N5 1H12 2H12 3H12 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* N4 O3* O4* CONECT O3* 1 S1 CONECT O4* 1 S1 CONECT N4 3 S1 C1* HN4 CONECT C1* 4 N4 C9 1H1* 2H1* CONECT C9 4 C1* O2* 1H9 2H9 CONECT O2* 2 C9 P2 CONECT P2 4 O2* O8 O1* O9 CONECT O1* 1 P2 CONECT O9 2 P2 HO9 CONECT O8 2 P2 P1 CONECT P1 4 O8 O5 O7 O6 CONECT O7 1 P1 CONECT O6 2 P1 HO6 CONECT O5 2 P1 C14 CONECT C14 4 O5 C8 1H14 2H14 CONECT C8 4 C14 O2 H8 C7 CONECT O2 2 C8 C5 CONECT C7 4 C8 C6 H7 O4 CONECT O4 2 C7 HO4 CONECT C6 4 C7 O3 H6 C5 CONECT O3 2 C6 HO3 CONECT C5 4 O2 C6 H5 N3 CONECT N3 3 C5 C4 C1 CONECT C4 3 N3 H4 C3 CONECT C3 3 C4 H3 C2 CONECT C2 3 C3 N1 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C1 CONECT C1 3 N3 N1 O1 CONECT O1 1 C1 CONECT HO3 1 O3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H8 1 C8 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO6 1 O6 CONECT HO9 1 O9 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* CONECT HN4 1 N4 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H7 1 C7 CONECT HO4 1 O4 CONECT H4 1 C4 CONECT H3 1 C3 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 2AA 75 HETNAM 2AA 5'-O-{[({[2-({[5-(DIMETHYLAMINO)NAPHTHALEN-1-YL] HETNAM 2 2AA SULFONYL}AMINO)ETHYL]OXY}PHOSPHINATO)OXY]PHOSPHINATO} HETNAM 3 2AA CYT FORMUL 2AA C23 H31 N5 O13 P2 S1 RESIDUE 2AB 23 CONECT C1 4 C2 N9 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 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 1HN9 2HN9 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H12 1 O12 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 1HN 2HN 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 1H8 2H8 3H8 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HO 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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* 1H5* 2H5* 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 1H6N 2H6N 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* 1HN 2HN CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H1* 1 C1* CONECT HA 1 O3* CONECT H2* 1 C2* CONECT 1HN 1 N CONECT 2HN 1 N CONECT H8 1 C8 CONECT 1H6N 1 N6 CONECT 2H6N 1 N6 CONECT H2 1 C2 END HET 2AD 33 HETNAM 2AD 2'-AMINO-2'-DEOXYADENOSINE FORMUL 2AD C10 H14 N6 O3 RESIDUE 2AF 15 CONECT N 3 C1 1HN 2HN 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 1HN 1 N CONECT 2HN 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 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 1H12 2H12 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 1H24 2H24 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 1H41 2H41 CONECT N42 3 C41 N43 C44 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 1H44 2H44 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 1H49 2H49 3H49 CONECT C50 4 C48 1H50 2H50 3H50 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 1H91 2H91 3H91 CONECT C92 4 C48 1H92 2H92 3H92 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H36 1 O36 CONECT 1H41 1 C41 CONECT 2H41 1 C41 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 O14 CONECT H26 1 C26 CONECT H30 1 C30 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H43 1 N43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H47 1 C47 CONECT H51 1 N51 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT H79 1 C79 CONECT H82 1 C82 CONECT H80 1 C80 CONECT H83 1 C83 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H98 1 C98 CONECT H95 1 C95 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) HETNAM 3 2AH -BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}- HETNAM 4 2AH CARBAMIC ACID METHYL ESTER FORMUL 2AH C39 H45 N5 O6 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 1HN1 2HN1 CONECT O2 1 C2 CONECT HN7 1 N7 CONECT HN3 1 N3 CONECT 1HN1 1 N1 CONECT 2HN1 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 2HOP CONECT O3P 2 P 3HOP CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 HN 1 N CONECT HO3 1 O3 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 H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 END HET 2AN 34 HETNAM 2AN 1-ANILINO-8-NAPHTHALENE SULFONATE FORMUL 2AN C16 H13 N1 O3 S1 RESIDUE 2AO 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HCA CB CONECT C 4 CA OXT 1HC 2HC CONECT CB 4 CA 1HCB 2HCB CG CONECT CG 4 CB 1HCG 2HCG CD CONECT CD 4 CG 1HCD 2HCD CE CONECT CE 4 CD 1HCE 2HCE 3HCE CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT 1HC 1 C CONECT 2HC 1 C CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE 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 N C3 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 1HN 2HN CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HN1 1 N1 CONECT 1HN 1 N CONECT 2HN 1 N END HET 2AP 14 HETNAM 2AP 2-AMINOPYRIDINE FORMUL 2AP C5 H7 N2 1+ RESIDUE 2AQ 19 CONECT N1 3 C2 1HN1 2HN1 CONECT C2 3 N1 N11 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C10 C6 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 1HN1 1 N1 CONECT 2HN1 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* CX* C3* CONECT CX* 4 C4* 1HX* 2HX* C1* CONECT C1* 4 CX* H1* N9 C2* CONECT N9 3 C1* C4 C8 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1H6 2H6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* 2H2* 1H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H3T CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1HX* 1 CX* CONECT 2HX* 1 CX* CONECT H1* 1 C1* CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H8 1 C8 CONECT 2H2* 1 C2* CONECT 1H2* 1 C2* CONECT H3* 1 C3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3T 1 O3* END HET 2AR 38 HETSYN 2AR [ADENIN-9-YL-3-HYDROXY-CYCLOPENTAN-5-YL]-METHYL-5'- HETSYN 2 2AR PHOSPHATE HETNAM 2AR 2'-DEOXYARISTEROMYCIN-5'-PHOSPHATE FORMUL 2AR C11 H16 N5 O5 P1 RESIDUE 2AS 19 CONECT N 3 CA H HN CONECT CB 4 CG CA CBB HB CONECT CG 3 CB OD1 OD2 CONECT OD1 1 CG CONECT OD2 2 CG HOD2 CONECT CA 4 N CB C HA CONECT CBB 4 CB 1HBB 2HBB 3HBB CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HB 1 CB CONECT HA 1 CA CONECT HOD2 1 OD2 CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 3HBB 1 CBB CONECT HXT 1 OXT END HET 2AS 19 HETNAM 2AS BETA-METHYL-ASPARTIC ACID FORMUL 2AS C5 H9 N1 O4 RESIDUE 2AT 44 CONECT P 4 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 3 CB' CD' HC' CONECT CD' 3 CC' 1HD' 2HD' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1HD' 1 CD' CONECT 2HD' 1 CD' CONECT HC' 1 CC' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT 2HOP 1 O2P END HET 2AT 44 HETNAM 2AT 2'-O-ALLYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2AT C13 H19 N2 O9 P1 RESIDUE 2AU 33 CONECT O3P 1 P CONECT P 3 O3P O1P O5* CONECT O1P 2 P 1H1P CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* N2* 1H2* 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* 1HA 2H2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT H3 1 N3 CONECT H5 1 C5 CONECT 1H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1HA 1 N2* CONECT 2H2* 1 N2* CONECT 1H1P 1 O1P END HET 2AU 33 HETNAM 2AU 2'-AMINOURIDINE FORMUL 2AU C9 H13 N3 O7 P1 RESIDUE 2AZ 66 CONECT C1 4 C6 C4 1H1 2H1 CONECT C9 4 C11 C4 N38 H9 CONECT C11 3 C9 N22 N12 CONECT C14 3 C15 C21 N13 CONECT C15 3 C14 CL2 C16 CONECT C16 3 C15 C18 H16 CONECT C21 3 C14 O37 N22 CONECT C27 3 C29 C26 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 1H6 2H6 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 1H23 2H23 CONECT C26 3 C27 C35 C23 CONECT C29 3 C27 C31 H29 CONECT O37 1 C21 CONECT N38 3 C9 C51 C39 CONECT C39 4 N38 C42 1H39 2H39 CONECT C42 4 C39 C45 1H42 2H42 CONECT C45 4 C42 N48 1H45 2H45 CONECT N48 3 C45 1H48 2H48 CONECT C51 3 N38 C53 O52 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 C63 C59 CONECT C59 3 C58 C61 H59 CONECT C61 3 C53 C59 H61 CONECT C63 4 C58 1H63 2H63 3H63 CONECT 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H29 1 C29 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H48 1 N48 CONECT 2H48 1 N48 CONECT H54 1 C54 CONECT H56 1 C56 CONECT H59 1 C59 CONECT H61 1 C61 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT 3H63 1 C63 END HET 2AZ 66 HETNAM 2AZ N-(3-AMINOPROPYL)-N-[(R)-(3-BENZYL-5-CHLORO-4-OXO-3,4- HETNAM 2 2AZ DIHYDROPYRROLO[2,1-F][1,2,4]TRIAZIN-2-YL)(CYCLOPROPYL) HETNAM 3 2AZ METHYL]-4-METHYLBENZAMIDE FORMUL 2AZ C28 H30 N5 O2 CL1 RESIDUE 2BD 46 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* H4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* N9 H1* C2* CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C8 3 N7 H8 N9 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 HAN CAO CONECT CAL 3 CAN CAM 2HAL CONECT CAM 3 CAL 1HAM 2HAM CONECT CAO 4 CAN 1HAO 2HAO OAP CONECT OAP 2 CAO HAP CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 2HAL 1 CAL CONECT HAN 1 CAN CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT HAP 1 OAP CONECT H3T 1 O3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 2BD 46 HETNAM 2BD N1-(1-HYDROXY-3-BUTEN-2(S)-YL)-2'-DEOXYINOSINE MONO HETNAM 2 2BD PHOSPHORIC ACID FORMUL 2BD C14 H19 N4 O8 P1 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 2HOP CONECT O3P 2 P 3HOP CONECT N 3 C7 C19 HN CONECT C19 4 C8 N 1H19 2H19 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT HN 1 N CONECT H7 1 C7 CONECT H1 1 C1 CONECT H2 1 C2 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 H12 1 C12 CONECT H13 1 C13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 END HET 2BF 35 HETNAM 2BF ALPHA-BENZYL-AMINOBENZYL-PHOSPHONIC ACID FORMUL 2BF C14 H16 N1 O3 P1 RESIDUE 2BH 26 CONECT NP1 3 C02 1HP1 2HP1 CONECT C02 4 NP1 C03 H02 C06 CONECT C03 3 C02 O04 O05 CONECT O04 2 C03 H04 CONECT O05 1 C03 CONECT C06 4 C02 1H06 2H06 C07 CONECT C07 4 C06 1H07 2H07 C08 CONECT C08 3 C07 H08 C09 CONECT C09 3 C08 H09 B CONECT B 4 C09 O11 O12 O13 CONECT O11 2 B H11 CONECT O12 2 B H12 CONECT O13 2 B H13 CONECT H02 1 C02 CONECT 2HP1 1 NP1 CONECT 1HP1 1 NP1 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT H08 1 C08 CONECT H09 1 C09 CONECT H11 1 O11 CONECT H12 1 O12 CONECT H13 1 O13 CONECT H04 1 O04 END HET 2BH 26 HETSYN 2BH DEHYDRO-2(S)-AMINO-6-BORONOHEXANOIC ACID HETNAM 2BH [(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENYL](TRIHYDROXY) HETNAM 2 2BH BORATE(1-) FORMUL 2BH C6 H13 N1 O5 B1 RESIDUE 2BL 35 CONECT C 3 CA O N CONECT CA 4 C CB CD HA CONECT CB 4 CA CC N HB CONECT CC 3 CB OA OB CONECT CD 4 CA CE 1HD 2HD CONECT CE 4 CD 1HE 2HE 3HE CONECT CF 3 CG1 CG2 S 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 1HJ 2HJ 3HJ CONECT O 1 C CONECT OA 1 CC CONECT OB 2 CC HOB CONECT OC 1 S CONECT OD 1 S CONECT S 4 CF OC OD N CONECT N 3 C CB S CONECT HA 1 CA CONECT HB 1 CB CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HJ 1 CJ CONECT 2HJ 1 CJ CONECT 3HJ 1 CJ CONECT HOB 1 OB CONECT HG1 1 CG1 CONECT HG2 1 CG2 CONECT HH1 1 CH1 CONECT HH2 1 CH2 END HET 2BL 35 HETNAM 2BL (3S, 4R)-1-TOLUENESULPHONYL-3-ETHYL-AZETIDIN-2-ONE-4- HETNAM 2 2BL CARBOXYLIC ACID FORMUL 2BL C13 H15 N1 O5 S1 RESIDUE 2BM 5 CONECT C 4BR1 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 1HC4 2HC4 CONECT C5 4 C4 C6 C8 HC5 CONECT C6 4 C5 C7 1HC6 2HC6 CONECT C7 4 C2 C6 1HC7 2HC7 CONECT C8 4 C2 C5 C9 C10 CONECT C9 4 C8 1HC9 2HC9 3HC9 CONECT C10 4 C8 1H10 2H10 3H10 CONECT C11 4 C2 1H11 2H11 3H11 CONECT HN3 1 N3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 2BN 27 HETNAM 2BN (1R,4S)-2-AZABORNANE FORMUL 2BN C9 H17 N1 RESIDUE 2BR 13 CONECT C13 3 C18 C14 H13 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 BR1 CONECT C16 3 C15 O3 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O3 2 C16 HO3 CONECT BR1 1 C15 CONECT HO3 1 O3 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H13 1 C13 CONECT H14 1 C14 END HET 2BR 13 HETSYN 2BR BROMOPHENOL HETNAM 2BR 2-BROMOPHENOL FORMUL 2BR C6 H5 O1 BR1 RESIDUE 2BT 49 CONECT P 4 O5* O1P O3P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C4 C6 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C6 3 N1 C5 H6 CONECT C2* 4 C1* C3* H2* O2* CONECT O2* 2 C2* CA* CONECT CA* 4 O2* 1HA* 2HA* CB* CONECT CB* 4 CA* 1HB* 2HB* CC* CONECT CC* 4 CB* 1HC* 2HC* CD* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT CD* 4 CC* 1HD* 2HD* 3HD* CONECT O1P 1 P CONECT H3T 1 O3* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H2* 1 C2* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HC* 1 CC* CONECT 2HC* 1 CC* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H3T 1 O3* 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* END HET 2BU 51 HETNAM 2BU (2S,3S)-N6-(2,3,4-TRIHYDROXYBUTYL)-2'-DEOXYADENOSINE HETNAM 2 2BU MONO PHOSPHORIC ACID FORMUL 2BU C14 H22 N5 O9 P1 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 C3 C1 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 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 1HC1 2HC1 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 1H15 2H15 3H15 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC7 1 C7 CONECT HC10 1 C10 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT HC38 1 C38 CONECT HC43 1 C43 CONECT HC44 1 C44 CONECT HC46 1 C46 CONECT HC47 1 C47 CONECT HC52 1 C52 END HET 2C5 50 HETNAM 2C5 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3- HETNAM 2 2C5 METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]- HETNAM 3 2C5 NICOTINONITRILE FORMUL 2C5 C25 H17 N5 O1 CL2 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 1H10 2H10 CONECT C11 4 C10 C12 C13 H11 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C13 4 C11 1H13 2H13 3H13 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 1H02 2H02 CONECT C03 4 C02 C04 1H03 2H03 CONECT C04 4 C03 N05 1H04 2H04 CONECT N05 3 S1 C04 C06 CONECT C06 4 N05 C07 1H06 2H06 CONECT O08 1 C07 CONECT C07 3 C01 C06 O08 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H11 1 C11 CONECT HN3 1 N3 CONECT HC9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT HN2 1 N2 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H25 1 C25 CONECT H24 1 C24 CONECT 1H06 1 C06 CONECT 2H06 1 C06 CONECT 1H04 1 C04 CONECT 2H04 1 C04 CONECT 1H03 1 C03 CONECT 2H03 1 C03 CONECT 1H02 1 C02 CONECT 2H02 1 C02 CONECT H01 1 C01 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 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 1H9C 2H9C 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 1H14 2H14 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 1H24 2H24 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 C28 H27 CONECT C28 4 N27 C29 1H28 2H28 CONECT C29 4 C28 O30 1H29 2H29 CONECT O30 2 C29 C31 CONECT C31 4 O30 C32 1H31 2H31 CONECT C32 4 C31 O33 1H32 2H32 CONECT O33 2 C32 C34 CONECT C34 4 O33 C35 1H34 2H34 CONECT C35 3 C34 O36 N37 CONECT O36 1 C35 CONECT N37 3 C35 1H37 2H37 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 N21 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT H27 1 N27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H37 1 N37 CONECT 2H37 1 N37 CONECT H23 1 N23 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)- HETNAM 3 2CE PROPIONAMIDE FORMUL 2CE C24 H31 N6 O5 CL1 S1 RESIDUE 2CG 23 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C 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 O22 O21 CONECT O21 2 CD2 HO21 CONECT O22 1 CD2 CONECT 1HN 1 N CONECT 2HN 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, HETSYN 2 2CG DCG IV HETNAM 2CG (1R,2R)-3-[(S)-AMINO(CARBOXY)METHYL]CYCLOPROPANE-1,2- HETNAM 2 2CG DICARBOXYLIC 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 H 1 O CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 END HET 2CH 13 HETNAM 2CH 2-CHLOROPHENOL FORMUL 2CH C6 H5 O1 CL1 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 1H7 2H7 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HO2 1 O2 END HET 2CL 18 HETNAM 2CL (2,6-DICHLOROPHENYL)ACETIC ACID FORMUL 2CL C8 H6 O2 CL2 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 1HN4 2HN4 CONECT C5 3 C2 C9 HC5 CONECT C6 4 C2 1HC6 2HC6 3HC6 CONECT C7 3 C3 C9 HC7 CONECT CL8 1 C3 CONECT C9 3 C5 C7 HC9 CONECT HC5 1 C5 CONECT HC9 1 C9 CONECT HC7 1 C7 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 3HC6 1 C6 END HET 2CM 17 HETNAM 2CM 2-CHLORO-6-METHYL-ANILINE FORMUL 2CM C8 H8 N1 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 1H6 2H6 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' 2HO' 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' 1H5' 2H5' 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 1HB 2HB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 CONECT OP3 2 CP7 3HOP CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 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 1HS1 2HS1 CONECT CS2 4 CS1 CS3 CS4 HS2 CONECT CS3 4 CS2 1HS3 2HS3 3HS3 CONECT CS4 3 CS2 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 5HOS CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HB 1 CPB CONECT 2HB 1 CPB CONECT HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 3HOP 1 OP3 CONECT HN2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HN1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 1HS1 1 CS1 CONECT 2HS1 1 CS1 CONECT HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 3HS3 1 CS3 CONECT 5HOS 1 OS5 END HET 2CP 96 HETNAM 2CP 2-CARBOXYPROPYL-COENZYME A FORMUL 2CP C25 H42 N7 O18 P3 S1 RESIDUE 2D7 40 CONECT O6 1 C17 CONECT C17 3 O6 C18 C14 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C14 3 C17 C15 C13 CONECT C15 3 C14 H15 C16 CONECT C16 3 C15 H16 C11 CONECT C13 3 C14 H13 C12 CONECT C12 3 C13 H12 C11 CONECT C11 3 C16 C12 N3 CONECT N3 3 C11 H3 C10 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 3 C10 C9 C7 CONECT C9 3 C8 H9 N1 CONECT N1 2 C9 N2 CONECT N2 3 N1 H2 C7 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT H13 1 C13 CONECT H16 1 C16 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 N3 O4 CL1 RESIDUE 2D9 54 CONECT C31 4 S28 1H31 2H31 3H31 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 1H18 2H18 CONECT N15 3 C18 C16 C14 CONECT C16 4 N15 C17 1H16 2H16 CONECT C17 4 C16 N12 1H17 2H17 CONECT C14 4 N15 C13 1H14 2H14 CONECT C13 4 C14 N12 1H13 2H13 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H23 1 C23 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H13 1 C13 CONECT 2H13 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- HETNAM 2 2D9 1-YL}-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL FORMUL 2D9 C21 H23 N4 O4 CL1 S1 RESIDUE 2DA 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 1H1 2H1 CONECT O1 2 B C1 CONECT C2 4 C1 O2 C3 H2 CONECT O2 2 C2 HO2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT HO6 1 O6 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET 2DB 20 HETNAM 2DB (S)-(2,3-DIHYDROXYPROPOXY)TRIHYDROXYBORATE FORMUL 2DB C3 H10 O6 B1 1- RESIDUE 2DD 43 CONECT CL1 1 C1 CONECT C1 3CL1 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 1H17 2H17 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 1H4N 2H4N CONECT H6 1 C6 CONECT H3 1 C3 CONECT H2 1 O2 CONECT H4 1 O4 CONECT HA 1 N2 CONECT H9 1 C9 CONECT HB 1 N3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT H15 1 C15 CONECT 1H4N 1 N4 CONECT 2H4N 1 N4 END HET 2DD 43 HETSYN 2DD N-[4-(AMINOSULFONYL)BENZYL]-5-(5-CHLORO-2,4- HETSYN 2 2DD DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE HETNAM 2DD 3-(5-CHLORO-2,4-DIHYDROXY-PHENYL)-1H-PYRAZOLE-4- HETNAM 2 2DD CARBOXYLIC ACID 4-SULFAMOYL-BENZYLAMIDE FORMUL 2DD C17 H15 N4 O5 CL1 S1 RESIDUE 2DF 27 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N1 C2* CONECT N1 3 C1* H1 C2 CONECT C2 3 N1 O2 H2 CONECT O2 1 C2 CONECT C3* 4 C4* H3* C2* O3* CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT O3* 2 C3* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H1 1 N1 CONECT H2 1 C2 CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3T 1 O3* END HET 2DF 27 HETNAM 2DF N-(2-DEOXY-BETA-D-ERYTHO-PENTOFURANOSYL-5-PHOSPHATE) HETNAM 2 2DF FORMAMIDE FORMUL 2DF C6 H12 N1 O7 P1 RESIDUE 2DG 23 CONECT C1 4 C2 O1 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1H6 2H6 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 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 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 2DI 29 CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 3 C2 HN1 C6 CONECT C6 3 N1 C5 O6 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* 1H5* 2H5* C4* CONECT O5* 2 C5* H5* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 N9 O4* H1* C2* CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* END HET 2DI 29 HETSYN 2DI 2'3'-DIDEOXYINOSINE HETNAM 2DI 9-[(2R,5R)-5-(HYDROXYMETHYL)TETRAHYDROFURAN-2-YL]-1,9- HETNAM 2 2DI DIHYDRO-6H-PURIN-6-ONE FORMUL 2DI C10 H12 N4 O3 RESIDUE 2DM 46 CONECT P 4 O1' O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O1' 2 P C1' CONECT O3* 2 H3T C2' CONECT C1' 4 O1' C2' H1'1 H1'2 CONECT C2' 4 O3* C1' H2' C3' CONECT C3' 4 C2' H3'1 H3'2 O4' CONECT O4' 2 C3' C4' CONECT C4' 4 O4' H4'1 H4'2 C1 CONECT C1 3 C4' C2 C11 CONECT C2 3 C1 H2 C3 CONECT C11 3 C1 C10 C15 CONECT C15 3 C11 C12 C16 CONECT C3 3 C2 H3 C12 CONECT C12 3 C15 C3 C4 CONECT C16 3 C15 C13 C14 CONECT C5 3 C4 H5 C13 CONECT C4 3 C12 C5 H4 CONECT C10 3 C11 C9 H10 CONECT C14 3 C16 C8 C9 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 O3P 2 P 3HOP CONECT H3T 1 O3* 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 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 H1'1 1 C1' CONECT H1'2 1 C1' CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 2DM 46 HETNAM 2DM 2-HYDROXY-3-(PYREN-1-YLMETHOXY)PROPYL DIHYDROGEN HETNAM 2 2DM PHOSPHATE FORMUL 2DM C20 H19 O6 P1 RESIDUE 2DO 24 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C HCA CB CONECT C 4 CA O OXT H CONECT CB 4 CA 1HCB 2HCB CG CONECT CG 4 CB 1HCG 2HCG CD CONECT CD 4 CG 1HCD 2HCD CE CONECT CE 4 CD 1HCE 2HCE 3HCE CONECT O 2 C HO CONECT OXT 2 C HXT CONECT HO 1 O CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 1 CG CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1HCE 1 CE CONECT 2HCE 1 CE CONECT 3HCE 1 CE CONECT H 1 C 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 1H1 2H1 CONECT C2 4 C1 C3 O2 H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT C4 4 C5 O6 1H4 2H4 CONECT C5 4 C4 C6 O7 H5 CONECT C6 4 C5 O8 1H6 2H6 CONECT C11 4 C12 O1 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C15 H13 CONECT C14 4 C13 1H14 2H14 3H14 CONECT C15 4 C13 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 C18 1H17 2H17 CONECT C18 4 C17 C19 C20 H18 CONECT C19 4 C18 1H19 2H19 3H19 CONECT C20 4 C18 C21 1H20 2H20 CONECT C21 4 C20 C22 1H21 2H21 CONECT C22 4 C21 C23 1H22 2H22 CONECT C23 4 C22 C24 C25 H23 CONECT C24 4 C23 1H24 2H24 3H24 CONECT C25 4 C23 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 C30 H28 CONECT C29 4 C28 1H29 2H29 3H29 CONECT C30 4 C28 1H30 2H30 3H30 CONECT C41 4 C42 O2 1H41 2H41 CONECT C42 4 C41 C43 1H42 2H42 CONECT C43 4 C42 C44 C45 H43 CONECT C44 4 C43 1H44 2H44 3H44 CONECT C45 4 C43 C46 1H45 2H45 CONECT C46 4 C45 C47 1H46 2H46 CONECT C47 4 C46 C48 1H47 2H47 CONECT C48 4 C47 C49 C50 H48 CONECT C49 4 C48 1H49 2H49 3H49 CONECT C50 4 C48 C51 1H50 2H50 CONECT C51 4 C50 C52 1H51 2H51 CONECT C52 4 C51 C53 1H52 2H52 CONECT C53 4 C52 C54 C55 H53 CONECT C54 4 C53 1H54 2H54 3H54 CONECT C55 4 C53 C56 1H55 2H55 CONECT C56 4 C55 C57 1H56 2H56 CONECT C57 4 C56 C58 1H57 2H57 CONECT C58 4 C57 C59 C60 H58 CONECT C59 4 C58 1H59 2H59 3H59 CONECT C60 4 C58 1H60 2H60 3H60 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 1HM 2HM 3HM CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT H48 1 C48 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT H53 1 C53 CONECT 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H55 1 C55 CONECT 2H55 1 C55 CONECT 1H56 1 C56 CONECT 2H56 1 C56 CONECT 1H57 1 C57 CONECT 2H57 1 C57 CONECT H58 1 C58 CONECT 1H59 1 C59 CONECT 2H59 1 C59 CONECT 3H59 1 C59 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 CONECT HO5 1 O5 CONECT HO7 1 O7 CONECT HOA 1 O10 CONECT 1HM 1 CM CONECT 2HM 1 CM CONECT 3HM 1 CM END HET 2DP 158 HETNAM 2DP 3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2- HETNAM 2 2DP DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL FORMUL 2DP C47 H98 O11 P2 RESIDUE 2DT 35 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP 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 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 N1 C2* O4* H1* CONECT C3* 4 C2* C4* 1H3* 2H3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H3* 1 C3* CONECT 2H3* 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 2E1 45 CONECT C19 4 N24 C20 1H19 2H19 CONECT C20 4 C19 N21 1H20 2H20 CONECT C17 4 N21 C16 1H17 2H17 CONECT C16 4 C17 N24 1H16 2H16 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 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 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 C13 CL25 CONECT CL25 1 C12 CONECT C13 3 C12 C14 O24 CONECT O24 2 C13 HA CONECT C14 3 C13 C15 H14 CONECT C15 3 C6 C14 O23 CONECT O23 2 C15 H23 CONECT H10 1 N10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H24 1 N24 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H5 1 N5 CONECT H11 1 C11 CONECT H23 1 O23 CONECT H14 1 C14 CONECT HA 1 O24 END HET 2E1 45 HETNAM 2E1 5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN- HETNAM 2 2E1 1-YL-1H-PYRAZOLE-3-CARBOXAMIDE FORMUL 2E1 C16 H20 N5 O3 CL1 RESIDUE 2EA 52 CONECT C1 3 C20 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 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 N2 C13 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 C22 N3 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 1H24 2H24 CONECT C23 4 C24 N4 C25 H23 CONECT C25 4 C17 C23 1H25 2H25 CONECT N4 3 C23 1HN4 2HN4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H9 1 C9 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H2 1 C2 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H17 1 C17 CONECT H16 1 C16 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 END HET 2EA 52 HETNAM 2EA (1S)-2-(1H-INDOL-3-YL)-1-{[(5-ISOQUINOLIN-6-YLPYRIDIN- HETNAM 2 2EA 3-YL)OXY]METHYL}ETHYLAMINE FORMUL 2EA C25 H22 N4 O1 RESIDUE 2EG 39 CONECT O3P 1 P CONECT O1P 1 P CONECT P 4 O3P O1P O2P O5* CONECT O2P 1 P CONECT O5* 2 P C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* O3* C2* H3* CONECT O3* 1 C3* CONECT C2* 4 C3* C1* 1H2* 2H2* 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 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 H1 C2 CONECT C2 3 N3 N1 N2 CONECT N2 3 C2 C21 1H2 CONECT C21 3 N2 1H21 C22 CONECT C22 4 C21 2H22 3H22 1H22 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H1 1 N1 CONECT 1H2 1 N2 CONECT 1H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 END HET 2EG 39 HETNAM 2EG 2'-DEOXY-N-ETHYLGUANOSINE 5'-PHOSPHATE FORMUL 2EG C12 H14 N5 O7 P1 RESIDUE 2EP 23 CONECT N1 3 C2 C6 HN1 CONECT C2 4 N1 C3 C1' H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 N1 C5 1H6 2H6 CONECT C1' 4 C2 C2' 1H1' 2H1' CONECT C2' 4 C1' 1H2' 2H2' 3H2' CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' END HET 2EP 23 HETNAM 2EP 2-ETHYLPIPERIDINE FORMUL 2EP C7 H15 N1 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 1H6 2H6 CONECT C7 4 C6 1H7 2H7 3H7 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 END HET 2EZ 15 HETNAM 2EZ 2-ETHYLIMIDAZOLE FORMUL 2EZ C5 H8 N2 RESIDUE 2FA 32 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 F CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' H2' O2' C3' CONECT O2' 2 C2' H1 CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H2 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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- HETNAM 2 2FA TETRAHYDRO-FURAN-3,4-DIOL FORMUL 2FA C10 H12 N5 O4 F1 RESIDUE 2FD 31 CONECT O5' 2 H5' C5' CONECT C5' 4 O5' 1H5' 2H5' C4' CONECT C4' 4 C5' H4' O4' C3' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' H1' N9 C2' CONECT N9 3 C1' C8 C4 CONECT C4 3 N9 N3 C5 CONECT N3 2 C4 C2 CONECT C2 3 N3 N1 F CONECT F 1 C2 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2' 4 C1' 1H2' 2H2' C3' CONECT C3' 4 C4' C2' H3' O3' CONECT O3' 2 C3' H1 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H2' 1 C2' CONECT 2H2' 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- HETNAM 2 2FD TETRAHYDRO-FURAN-3-OL FORMUL 2FD C10 H12 N5 O3 F1 RESIDUE 2FG 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 1H6 2H6 CONECT O1 2 C1 HO1 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 H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO1 1 O1 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO6 1 O6 END HET 2FG 23 HETNAM 2FG 2-FLUORO-2-DEOXY-BETA-D-GALACTOPYRANOSE FORMUL 2FG C6 H11 O5 F1 RESIDUE 2FH 85 CONECT FE 4 N C N D N B N A CONECT CHA 3 C1A C4D CG CONECT CHB 3 C1B HHB C4A CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C1D HHD C4C CONECT N A 3FE C4A C1A CONECT C1A 3 CHA N A C2A CONECT C2A 3 C1A C3A CAA CONECT C3A 3 C2A C4A CMA CONECT C4A 3 CHB N A C3A CONECT CAA 4 C2A 1HAA 2HAA CBA CONECT CBA 4 CAA 1HBA 2HBA CGA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H1A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT N B 3FE C4B C1B CONECT C1B 3 CHB N B C2B CONECT C2B 3 C1B C3B CMB CONECT C3B 3 C2B C4B CAB CONECT C4B 3 CHC N B C3B CONECT CMB 4 C2B 1HMB 2HMB 3HMB CONECT CAB 3 C3B HAB CBB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3FE C1C C4C CONECT C1C 3 CHC N C C2C CONECT C2C 3 C1C C3C CMC CONECT C3C 3 C2C C4C CAC CONECT C4C 3 CHD N C C3C CONECT CMC 4 C2C 1HMC 2HMC 3HMC CONECT CAC 3 C3C HAC CBC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3FE C4D C1D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D CAD C4D CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 4 C3D CBD 1HAD 2HAD CONECT CBD 4 CAD CGD 1HBD 2HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 2 CGD H1D CONECT O2D 1 CGD CONECT CG 3 CHA CD2 CD1 CONECT CD1 3 CG CE1 HD1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 CZ HE1 CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 HZ CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 1HBA 1 CBA CONECT 2HBA 1 CBA CONECT H1A 1 O2A CONECT 1HMA 1 CMA CONECT 2HMA 1 CMA CONECT 3HMA 1 CMA CONECT H1D 1 O1D CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT HHD 1 CHD CONECT HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT HHC 1 CHC CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HHB 1 CHB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HZ 1 CZ CONECT HE1 1 CE1 CONECT HD1 1 CD1 CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD END HET 2FH 85 HETNAM 2FH 2-PHENYLHEME FORMUL 2FH C40 H36 N4 O4 FE1 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 1H6 2H6 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' 1H6' 2H6' 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 1H6 1 C6 CONECT 2H6 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 1H6' 1 C6' CONECT 2H6' 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- HETSYN 2 2FL GLUCOPYRANOSE HETNAM 2FL 2-FLUORO-2-DEOXY-LACTOSE FORMUL 2FL C12 H21 O10 F1 RESIDUE 2FM 20 CONECT O 2 HO C CONECT C 3 O OXT CA CONECT OXT 1 C CONECT CA 4 C HA N CB CONECT N 3 CA 1HN 2HN CONECT CB 4 CA 1HB 2HB CG CONECT CG 4 CB 1HG 2HG SD CONECT SD 2 CG CE CONECT CE 4 SD HE FZ1 FZ2 CONECT FZ1 1 CE CONECT FZ2 1 CE CONECT HO 1 O CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE 1 CE END HET 2FM 20 HETSYN 2FM DIFLUOROMETHIONINE HETNAM 2FM S-(DIFLUOROMETHYL)HOMOCYSTEINE FORMUL 2FM C5 H9 N1 O2 F2 S1 RESIDUE 2FP 34 CONECT P1 4 O1 O11 O12 O13 CONECT O1 2 P1 C1 CONECT C1 4 O1 C2 1H1 2H1 CONECT C2 4 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 1H6 2H6 CONECT O6 2 C6 P6 CONECT O11 2 P1 HOB CONECT O12 2 P1 HOC 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 1H1 1 C1 CONECT 2H1 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT HOB 1 O11 CONECT HOC 1 O12 CONECT H62 1 O62 CONECT H63 1 O63 END HET 2FP 34 HETNAM 2FP 1,6-FRUCTOSE DIPHOSPHATE (LINEAR FORM) FORMUL 2FP C6 H14 O12 P2 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 2GG 44 CONECT C22 4 O21 1H22 2H22 3H22 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 1H26 2H26 CONECT C27 4 C26 1H27 2H27 3H27 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 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT H19 1 C19 CONECT H17 1 C17 CONECT H20 1 C20 CONECT H16 1 C16 CONECT H10 1 N10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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- HETNAM 2 2GG METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE FORMUL 2GG C19 H17 N2 O5 CL1 RESIDUE 2GL 27 CONECT O1 2 C1 HO1 CONECT C1 4 O1 C2 O5 H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 O3 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 C4 O5 C6 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT HO1 1 O1 CONECT H1 1 C1 CONECT HO3 1 O3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HM41 1 CME CONECT HM42 1 CME CONECT HM43 1 CME CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 2GL 27 HETNAM 2GL 4-O-ACETYL-2,6-DIDEOXY-ALPHA-D-GALACTO-HEXOPYRANOSE FORMUL 2GL C8 H14 O5 RESIDUE 2GP 38 CONECT P 4 O1P O2P O3P O2* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 2GP 38 HETNAM 2GP GUANOSINE-2'-MONOPHOSPHATE FORMUL 2GP C10 H14 N5 O8 P1 RESIDUE 2GS 27 CONECT C1 4 O5 C2 O1 H1 CONECT C2 4 C1 O2 C3 H2 CONECT C3 4 C2 C4 O3 H3 CONECT C4 4 C3 O4 C5 H4 CONECT C5 4 C4 O5 C6 H5 CONECT C6 4 C5 O6 1H6 2H6 CONECT C7 4 O2 1H7 2H7 3H7 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* H4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C6 3 N1 C5 H6 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 C4 HN3 CONECT C4 3 N3 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* O2* C3* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 2 CB' CD' CONECT CD' 2 CC' HD' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT HD' 1 CD' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H1* 1 C1* CONECT H6 1 C6 CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT HN3 1 N3 CONECT 2HOP 1 O2P END HET 2GT 42 HETNAM 2GT 2'-O-PROPARGYL THYMIDINE-5'-MONOPHOSPHATE FORMUL 2GT C13 H17 N2 O9 P1 RESIDUE 2HA 12 CONECT O1 2 C1 H1 CONECT O2 1 C2 CONECT O3 2 C3 H3 CONECT C1 4 O1 C2 1H1C 2H1C CONECT C2 3 O2 C1 C3 CONECT C3 4 O3 C2 1H3C 2H3C CONECT H1 1 O1 CONECT H3 1 O3 CONECT 1H3C 1 C3 CONECT 2H3C 1 C3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 END HET 2HA 12 HETNAM 2HA DIHYDROXYACETONE FORMUL 2HA C3 H6 O3 RESIDUE 2HC 20 CONECT CA 3 C HA CB CONECT C 3 CA O OXT CONECT O 2 C HO CONECT OXT 1 C CONECT CB 3 CA HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 CE1 CONECT CE1 3 CD1 HE1 CZ CONECT CZ 3 CE1 HZ CE2 CONECT CE2 3 CZ HE2 CD2 CONECT CD2 3 CG CE2 OH CONECT OH 2 CD2 HOH CONECT HO 1 O CONECT HA 1 CA 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 2HI 32 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 O1 C5 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 C15 C11 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 HO3 1 O3 CONECT H9 1 C9 CONECT H2 1 C2 CONECT H1 1 C1 CONECT HO5 1 O5 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H15 1 C15 CONECT H14 1 C14 CONECT HO4 1 O4 CONECT H12 1 C12 CONECT H11 1 C11 END HET 2HI 32 HETSYN 2HI 2,7,4'-TRIHYDROXYISOFLAVANONE HETNAM 2HI (2S,3R)-2,7-DIHYDROXY-3-(4-HYDROXYPHENYL)-2,3-DIHYDRO- HETNAM 2 2HI 4H-CHROMEN-4-ONE FORMUL 2HI C15 H12 O5 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 2HR 47 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 P 1H1 2H1 CONECT P 4 C1 O1 O2 O CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C10 C9 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 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 H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO 1 O 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 1H6 2H6 3H6 CONECT C5 4 C6 C4 1H5 2H5 CONECT C4 4 C5 C3 1H4 2H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C1 4 C2 P 1H1 2H1 CONECT P 4 C1 O2 O1 O CONECT O 2 P HO CONECT O1 2 P C7 CONECT C7 4 O1 C8 1H7 2H7 CONECT C8 4 C7 C9 C10 H8 CONECT C9 4 C8 1H9 2H9 3H9 CONECT C10 4 C8 C11 1H10 2H10 CONECT C11 3 C10 C12 C16 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 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT HO 1 O END HET 2HS 47 HETNAM 2HS HEXYLPHOSPHONIC ACID (S)-2-METHYL-3-PHENYLPROPYL ESTER FORMUL 2HS C16 H27 O3 P1 RESIDUE 2IB 14 CONECT C 3 C1 1H 2H 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 1H 1 C CONECT 2H 1 C CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 END HET 2IB 14 HETNAM 2IB 2-IODOBENZYL GROUP FORMUL 2IB C7 H6 I1 RESIDUE 2IC 57 CONECT C2 3CL1 C9 C3 CONECT C3 3 C2 C5 H3 CONECT C8 3 C9 N11 C6 CONECT C9 3 C2 C8 H9 CONECT C12 3 N11 N13 O56 CONECT C14 4 C22 C15 C50 N13 CONECT C15 4 C14 N18 1H15 2H15 CONECT N18 3 C15 C36 C19 CONECT C19 4 N18 C22 1H19 2H19 CONECT C22 4 C14 C19 C24 H22 CONECT C24 3 C22 C32 C25 CONECT C27 3 C29 C25 H27 CONECT C30 3 C32 C29 H30 CONECT C32 3 C24 C30 H32 CONECT C34 2 N35 C29 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 1H36 2H36 CONECT C39 3 C36 C44 S40 CONECT S40 2 C39 C41 CONECT C41 3 S40 C43 H41 CONECT C43 3 C41 C46 C44 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 1H52 2H52 3H52 CONECT O56 1 C12 CONECT CL57 1 C5 CONECT H3 1 C3 CONECT H9 1 C9 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H19 1 C19 CONECT 2H19 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 1H36 1 C36 CONECT 2H36 1 C36 CONECT H41 1 C41 CONECT H44 1 C44 CONECT HO48 1 O48 CONECT 1H52 1 C52 CONECT 2H52 1 C52 CONECT 3H52 1 C52 END HET 2IC 57 HETNAM 2IC 5-[(5S,9R)-9-(4-CYANOPHENYL)-3-(3,5-DICHLOROPHENYL)-1- HETNAM 2 2IC METHYL-2,4-DIOXO-1,3,7-TRIAZASPIRO [4.4]NON-7-YL] HETNAM 3 2IC METHYL]-3-THIOPHENECARBOXYLICACID FORMUL 2IC C26 H20 N4 O4 S1 CL2 RESIDUE 2IG 53 CONECT C1 3 N1 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 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 C18 C13 CONECT C13 4 N5 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 O1 CONECT O1 2 C15 C16 CONECT C16 4 O1 1H16 2H16 3H16 CONECT C17 3 C22 H17 C18 CONECT C18 3 N5 C17 C19 CONECT C19 3 C9 C18 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C17 C21 H22 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H11 1 C11 CONECT H8 1 C8 CONECT H7 1 C7 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H17 1 C17 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 END HET 2IG 53 HETNAM 2IG 6-ETHYL-5-[9-(3-METHOXYPROPYL)-9H-CARBAZOL-2-YL] HETNAM 2 2IG PYRIMIDINE-2,4-DIAMINE FORMUL 2IG C22 H25 N5 O1 RESIDUE 2IH 34 CONECT C1 3 H1 C5 N2 CONECT C5 3 C1 H5 N4 CONECT N4 2 C5 C3 CONECT C3 3 N4 H3 N2 CONECT N2 3 C1 C3 C6 CONECT C6 4 N2 1H6C 2H6C C7 CONECT C7 4 C6 1H7C 2H7C C8 CONECT C8 4 C7 1H8C 2H8C C9 CONECT C9 4 C8 1H9C 2H9C C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 N12 CONECT N12 3 C11 C16 C13 CONECT C16 3 N12 H16 N15 CONECT C13 3 N12 H13 C14 CONECT C14 3 C13 H14 N15 CONECT N15 2 C16 C14 CONECT H1 1 C1 CONECT H5 1 C5 CONECT H3 1 C3 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 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 2IM 17 CONECT N2 2 C1 HN2 CONECT C1 3 N2 C2 N1 CONECT N1 3 C1 C4 HN1 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 C3 1H5 2H5 CONECT C3 4 C5 C2 1H3 2H3 CONECT C2 4 C1 C3 1H2 2H2 CONECT HN2 1 N2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 END HET 2IM 17 HETNAM 2IM PIPERIDIN-2-IMINE FORMUL 2IM C5 H10 N2 RESIDUE 2IN 56 CONECT N4 3 C18 1HN4 2HN4 CONECT N5 2 C18 HN5 CONECT C18 3 N4 N5 C14 CONECT C14 3 C18 C15 C13 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 1H11 2H11 CONECT N3 3 C11 C10 HN3 CONECT C10 3 N3 O5 C8 CONECT O5 1 C10 CONECT C8 4 C10 N2 1H8 2H8 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 1H6 2H6 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 1H1 2H1 CONECT C4 3 C1 C19 C3 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 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT HN5 1 N5 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HN3 1 N3 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN2 1 N2 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT HO3 1 O3 CONECT HN1 1 N1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H12 1 C12 CONECT H13 1 C13 END HET 2IN 56 HETNAM 2IN N-(BENZYLSULFONYL)SERYL-N~1~-{4-[AMINO(IMINO)METHYL] HETNAM 2 2IN BENZYL}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 2HO4 CONECT O43 2 P4 3HO4 CONECT P1 4 O1 O11 O12 O13 CONECT O11 1 P1 CONECT O12 2 P1 2HO1 CONECT O13 2 P1 3HO1 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 HO5 1 O5 CONECT HO2 1 O2 CONECT HO3 1 O3 CONECT HO6 1 O6 CONECT 2HO4 1 O42 CONECT 3HO4 1 O43 CONECT 2HO1 1 O12 CONECT 3HO1 1 O13 END HET 2IP 34 HETNAM 2IP D-MYO-INOSITOL-1,4-BISPHOSPHATE FORMUL 2IP C6 H14 O12 P2 RESIDUE 2KT 13 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C3 4 C4 C2 1H3 2H3 CONECT C2 3 C3 C1 O3 CONECT O3 1 C2 CONECT C1 3 C2 O1 O2 CONECT O1 2 C1 HO1 CONECT O2 1 C1 CONECT HO1 1 O1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 END HET 2KT 13 HETSYN 2KT 2-OXOBUTANOIC ACID HETNAM 2KT 2-KETOBUTYRIC ACID FORMUL 2KT C4 H6 O3 RESIDUE 2LG 48 CONECT C4 4 C9 C1 1H4 2H4 CONECT C6 4 C2 1H6 2H6 C9 CONECT C7 3 N10 C3 S5 CONECT C8 2 C3 N11 CONECT C13 3 C12 C15 C16 CONECT C15 3 C13 H15 C17 CONECT C17 3 C15 C21 S20 CONECT C21 3 C17 H21 C18 CONECT C26 4 N22 1H26 2H26 C28 CONECT C28 4 C26 1H28 2H28 3H28 CONECT C1 3 C4 C3 C2 CONECT C2 3 C6 C1 S5 CONECT C3 3 C7 C8 C1 CONECT S5 2 C7 C2 CONECT C9 4 C4 C6 1H9 2H9 CONECT N10 3 C7 H10 C12 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 O23 O24 N22 CONECT N22 3 C26 S20 C25 CONECT O23 1 S20 CONECT O24 1 S20 CONECT C25 4 N22 1H25 2H25 C27 CONECT C27 4 C25 1H27 2H27 3H27 CONECT H10 1 N10 CONECT H15 1 C15 CONECT H21 1 C21 CONECT H18 1 C18 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET 2LG 48 HETNAM 2LG 2-CHLORO-N-(3-CYANO-5,6-DIHYDRO-4H-CYCLOPENTA[B] HETNAM 2 2LG THIOPHEN-2-YL)-5-DIETHYLSULFAMOYL-BENZAMIDE FORMUL 2LG C19 H20 N3 O3 CL1 S2 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 1HC4 2HC4 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 1H14 2H14 CONECT HC5 1 C5 CONECT HC8 1 C8 CONECT HC7 1 C7 CONECT HC3 1 C3 CONECT HO6 1 O6 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET 2LP 20 HETNAM 2LP 2-ALLYLPHENOL FORMUL 2LP C9 H10 O1 RESIDUE 2LU 21 CONECT N 3 CA H HN2 CONECT CA 4 N C CB HA CONECT C 3 CA HC1 HC2 CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT HC1 1 C CONECT HC2 1 C CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 END HET 2LU 21 HETSYN 2LU LEUCINE - REDUCED CARBONYL HETNAM 2LU 2-AMINO-4-METHYL-PENTANYL GROUP FORMUL 2LU C6 H14 N1 RESIDUE 2MA 40 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 N3 CM2 CONECT CM2 4 C2 1HM2 2HM2 3HM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 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 HN1 1 N1 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 CONECT H8 1 C8 CONECT HN6 1 N6 END HET 2MA 40 HETNAM 2MA 2-METHYLADENOSINE-5'-MONOPHOSPHATE FORMUL 2MA C11 H16 N5 O7 P1 RESIDUE 2MB 15 CONECT C4 4 C3 1H4C 2H4C 3H4C CONECT C3 3 C4 C2 H3 CONECT C2 3 C3 C1 C2' CONECT C1 4 C2 1H1C 2H1C 3H1C CONECT C2' 4 C2 1H2' 2H2' 3H2' CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 3H4C 1 C4 CONECT H3 1 C3 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT 3H1C 1 C1 CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 3H2' 1 C2' END HET 2MB 15 HETNAM 2MB 2-METHYL BUT-2-ENE FORMUL 2MB C5 H10 RESIDUE 2MC 93 CONECT AN1 2AC6 AC2 CONECT AC2 3AN1 H2 AN3 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AN9 AC5 CONECT AC5 3AC4 AN7 AC6 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 1HN6 2HN6 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 H8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AO4* H1* AC2* CONECT AC2* 4AC1* H2* AO2* AC3* CONECT AO2* 2AC2* H3 CONECT AC3* 4AC2* AC4* H3* AO3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* HO8 CONECT AO9 2AP3* HO9 CONECT AC4* 4AC3* AC5* H4* AO4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* 1H5* 2H5* CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO3 AO1 AO2 CONECT AO1 1AP1 CONECT AO2 2AP1 HO2 CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO6 AO4 AO5 CONECT AO4 1AP2 CONECT AO5 2AP2 HO5 CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC13 PC14 PC12 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PO10 H1 PC9 CONECT PO10 2PC10 H10 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 HN8 PC7 CONECT PC7 4PN8 1H7 2H7 PC6 CONECT PC6 4PC7 1H6 2H6 PC5 CONECT PC5 3PC6 PO5 PN4 CONECT PO5 1PC5 CONECT PN4 3PC5 HN4 PC3 CONECT PC3 4PN4 1H3 2H3 PC2 CONECT PC2 4PC3 1H2 2H2 PS1 CONECT PS1 2PC2 C1 CONECT C1 3PS1 O2 C2 CONECT O2 1 C1 CONECT C2 3 C1 C3 C2M CONECT C3 3 C2 1H1 2H1 CONECT C2M 4 C2 1H2M 2H2M 3H2M CONECT H10 1PO10 CONECT H1 1PC10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1H1 1 C3 CONECT 2H1 1 C3 CONECT 1H2M 1 C2M CONECT 2H2M 1 C2M CONECT 3H2M 1 C2M CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT HO5 1AO5 CONECT HO2 1AO2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT H4* 1AC4* CONECT H1* 1AC1* CONECT H8 1AC8 CONECT H2 1AC2 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2* 1AC2* CONECT H3 1AO2* CONECT H3* 1AC3* CONECT HO8 1AO8 CONECT HO9 1AO9 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 BHO2 CONECT O3A 2 PB C10 CONECT C10 4 O3A C11 1H10 2H10 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 1HNG 2HNG 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 AHO2 CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 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 BHO2 1 O2B CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT HNF 1 N15 CONECT HNH 1 N17 CONECT 1HNG 1 N16 CONECT 2HNG 1 N16 CONECT HN8 1 N8 CONECT H7 1 C7 CONECT AHO2 1 O2A CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1HN2 1 N2 CONECT 2HN2 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* CONECT HS2 1 S12 CONECT HS3 1 S13 END HET 2MD 75 HETSYN 2MD MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE HETSYN 2 2MD DINUCLEOTIDE) HETNAM 2MD GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6- HETNAM 2 2MD DIMERCAPTO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8- HETNAM 3 2MD OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER FORMUL 2MD C20 H28 N10 O13 P2 S2 RESIDUE 2ME 11 CONECT CA* 3 CB* 1HA* 2HA* CONECT CB* 4 CA* OC* 1HB* 2HB* CONECT OC* 2 CB* CD* CONECT CD* 4 OC* 1HD* 2HD* 3HD* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 1HB* 1 CB* CONECT 2HB* 1 CB* CONECT 1HD* 1 CD* CONECT 2HD* 1 CD* CONECT 3HD* 1 CD* END HET 2ME 11 HETNAM 2ME METHOXYETHYL FORMUL 2ME C3 H7 O1 RESIDUE 2MG 41 CONECT P 4 O1P O2P O3P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HM2 2HM2 3HM2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT HN2 1 N2 CONECT 1HM2 1 CM2 CONECT 2HM2 1 CM2 CONECT 3HM2 1 CM2 END HET 2MG 41 HETNAM 2MG 2N-METHYLGUANOSINE-5'-MONOPHOSPHATE FORMUL 2MG C11 H16 N5 O8 P1 RESIDUE 2ML 25 CONECT N 3 CA H HN2 CONECT CA 4 N CB1 CB2 C CONECT CB1 4 CA CG 1HB1 2HB1 CONECT CB2 4 CA 1HB2 2HB2 3HB2 CONECT CG 4 CB1 CD1 CD2 HG CONECT CD1 4 CG 1HD1 2HD1 3HD1 CONECT CD2 4 CG 1HD2 2HD2 3HD2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HN2 1 N CONECT H 1 N CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 3HB2 1 CB2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HG 1 CG CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT HXT 1 OXT END HET 2ML 25 HETNAM 2ML 2-METHYLLEUCINE FORMUL 2ML C7 H15 N1 O2 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 1HA5 2HA5 3HA5 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 HB5 1 CB5 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT 3HA5 1 CA5 CONECT HC5 1 CC5 CONECT H5 1 CB5 CONECT H6 1 CB6 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 1MO CONECT OT2 1MO END HET 2MO 3 HETNAM 2MO MOLYBDENUM (IV)OXIDE ION FORMUL 2MO O2 MO1 2+ 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 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET 2MP 19 HETNAM 2MP 3,4-DIMETHYLPHENOL FORMUL 2MP C8 H10 O1 RESIDUE 2MR 32 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 2 CZ CQ1 CONECT CQ1 4 NH1 1HQ1 2HQ1 3HQ1 CONECT NH2 3 CZ CQ2 1HH2 CONECT CQ2 4 NH2 1HQ2 2HQ2 3HQ2 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH2 1 NH2 CONECT 1HQ1 1 CQ1 CONECT 2HQ1 1 CQ1 CONECT 3HQ1 1 CQ1 CONECT 1HQ2 1 CQ2 CONECT 2HQ2 1 CQ2 CONECT 3HQ2 1 CQ2 END HET 2MR 32 HETNAM 2MR N3, N4-DIMETHYLARGININE FORMUL 2MR C8 H18 N4 O2 RESIDUE 2MT 21 CONECT N 3 CA HN CD1 CONECT CA 4 N C HA CB CONECT C 3 CA OXT O CONECT O 1 C CONECT CB 4 CA SG 2HB 1HB CONECT SG 2 CB CD1 CONECT CD1 4 N SG CD2 CD3 CONECT CD2 4 CD1 1HD2 2HD2 3HD2 CONECT CD3 4 CD1 1HD3 2HD3 3HD3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT HN 1 N CONECT 2HB 1 CB CONECT 1HB 1 CB CONECT 1HD2 1 CD2 CONECT 2HD2 1 CD2 CONECT 3HD2 1 CD2 CONECT 1HD3 1 CD3 CONECT 2HD3 1 CD3 CONECT 3HD3 1 CD3 END HET 2MT 21 HETSYN 2MT 2,2-DIMETHYLTHIAZOLIDINE-4-CARBOXYLIC ACID;(DMT) HETSYN 2 2MT THIAZOLIDINE 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 C6 C5M CONECT C5M 4 C5 1HM5 2HM5 3HM5 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 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* 1H5* 2H5* CONECT O5* 2 C5* P CONECT C6* 4 O2* 1H6* 2H6* 3H6* CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT HN3 1 N3 CONECT 1HM5 1 C5M CONECT 2HM5 1 C5M CONECT 3HM5 1 C5M 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P END HET 2MU 40 HETNAM 2MU 2',5-DIMETHYLURIDINE-5'-MONOPHOSPHATE FORMUL 2MU C11 H17 N2 O9 P1 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 1H6 2H6 3H6 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 END HET 2MZ 12 HETNAM 2MZ 2-METHYLIMIDAZOLE FORMUL 2MZ C4 H6 N2 RESIDUE 2ND 30 CONECT O6 1 C6 CONECT C6 3 O6 C5 N1 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 N9 C5 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* 1H2* 2H2* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* H1 CONECT C4* 4 O4* C3* C5* H4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT H2 1 C2 END HET 2ND 30 HETNAM 2ND 2'-DEOXYINOSINE FORMUL 2ND C10 H12 N4 O4 RESIDUE 2NH 110 CONECT CD1 4 CG4 1HD1 2HD1 3HD1 CONECT CG4 4 CD1 CB4 1HG4 2HG4 CONECT CB4 4 CG4 CG3 CA4 HB4 CONECT CG3 4 CB4 1HG3 2HG3 3HG3 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 1HB2 2HB2 CONECT SG 2 CB2 C CONECT C 4 SG C2 1H 2H CONECT C2 3 C C1 H2 CONECT C1 3 C2 C4 C3 CONECT C4 4 C1 1H4 2H4 3H4 CONECT C3 4 C1 C5 1H3 2H3 CONECT C5 4 C3 C7 1H5 2H5 CONECT C7 3 C5 C6 H7 CONECT C6 3 C7 C8 C9 CONECT C8 4 C6 1H8 2H8 3H8 CONECT C9 4 C6 C10 1H9 2H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 C14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 4 C12 1H14 2H14 3H14 CONECT N 3 CA2 C15 HN CONECT C15 3 N CA O16 CONECT CA 4 C15 1HA 2HA 3HA CONECT O16 1 C15 CONECT CB3 4 CA3 CG1 CG2 HB3 CONECT CG1 4 CB3 1HG1 2HG1 3HG1 CONECT CG2 4 CB3 1HG2 2HG2 3HG2 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 1HB5 2HB5 CONECT CG 4 CB5 SD 1HG 2HG CONECT SD 2 CG CE CONECT CE 4 SD 1HE 2HE 3HE CONECT C24 3 CA5 OT1 OT2 CONECT OT1 1 C24 CONECT OT2 2 C24 HT2 CONECT 1HD1 1 CD1 CONECT 2HD1 1 CD1 CONECT 3HD1 1 CD1 CONECT 1HG4 1 CG4 CONECT 2HG4 1 CG4 CONECT HB4 1 CB4 CONECT 1HG3 1 CG3 CONECT 2HG3 1 CG3 CONECT 3HG3 1 CG3 CONECT HA4 1 CA4 CONECT HN3 1 N3 CONECT HA3 1 CA3 CONECT HN2 1 N2 CONECT HA2 1 CA2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT 1H 1 C CONECT 2H 1 C CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT HN 1 N CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 3HA 1 CA CONECT HB3 1 CB3 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT HN4 1 N4 CONECT HA5 1 CA5 CONECT 1HB5 1 CB5 CONECT 2HB5 1 CB5 CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HE 1 CE CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT HT2 1 OT2 END HET 2NH 110 HETNAM 2NH N-ACETYL-S-[(2E,6E)-3,7,11-TRIMETHYLDODECA-2,6,10- HETNAM 2 2NH TRIENYL]-L-CYSTEINYL-D-VALYL-L-ISOLEUCYL-L-METHIONINE FORMUL 2NH C36 H62 N4 O6 S2 RESIDUE 2NI 40 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C7 CONECT C7 3 C6 C12 C8 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 1H14 2H14 CONECT C15 4 C14 N2 1H15 2H15 CONECT N2 3 C15 C16 C17 CONECT C16 4 N2 1H16 2H16 3H16 CONECT C17 3 N2 O2 N3 CONECT O2 1 C17 CONECT N3 3 C17 O3 HN3 CONECT O3 2 N3 HO3 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 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'- HETNAM 2 2NI HYDROXY-N-METHYLUREA FORMUL 2NI C17 H17 N3 O3 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 1H2 CONECT N2 3 C2 1HN2 2HN2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 3 C5 C8 C7 CONECT C8 3 C6 1H8 2H8 CONECT C7 3 C6 O71 O72 CONECT O71 1 C7 CONECT O72 2 C7 H72 CONECT H72 1 O72 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H12 1 O12 END HET 2NP 26 HETNAM 2NP L-2-AMINO-6-METHYLENE-PIMELIC ACID FORMUL 2NP C8 H13 N1 O4 RESIDUE 2NT 50 CONECT P 4 O5* O1P O3P O2P CONECT O3P 2 P 3HOP CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' HE' CONECT CF' 4 NE' OG' 1HF' 2HF' CONECT OG' 2 CF' HG' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O1P 1 P CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT HE' 1 NE' CONECT 1HF' 1 CF' CONECT 2HF' 1 CF' CONECT HG' 1 OG' CONECT 2HOP 1 O2P 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 2O7 43 CONECT C1 4 C29 C14 N2 C9 CONECT C3 4 N2 C6 1H3 2H3 CONECT C9 4 C1 C6 1H9 2H9 CONECT C12 3 C13 N2 O28 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 C23 C17 H24 CONECT O28 1 C12 CONECT C32 3 C33 C40 C29 CONECT C33 3 C32 C35 H33 CONECT C35 3 C33 C37 H35 CONECT N2 3 C1 C3 C12 CONECT C6 4 C3 C9 1H6 2H6 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 1H29 2H29 CONECT C37 3 C35 C42 C38 CONECT C38 3 C37 C40 H38 CONECT C40 3 C32 C38 H40 CONECT C42 2 C37 N43 CONECT N43 1 C42 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H21 1 C21 CONECT H24 1 C24 CONECT H33 1 C33 CONECT H35 1 C35 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H18 1 C18 CONECT 1H29 1 C29 CONECT 2H29 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- HETSYN 2 2O7 2,3,5,7A-TETRAHYDRO-1H-PYRROLIZINE-7-CARBONITRILE HETNAM 2O7 7A-[(4-CYANOPHENYL)METHYL]-6-(3,5-DICHLOROPHENYL)-5- HETNAM 2 2O7 OXO-2,3,5,7A-TETRAHYDRO-1H-PYRROLO[1,2-A]PYRROLE-7- HETNAM 3 2O7 CARBONITRILE FORMUL 2O7 C22 H15 N3 O1 CL2 RESIDUE 2OB 125 CONECT O2 1 C48 CONECT C48 3 O2 C47 O1 CONECT O1 2 C48 C3 CONECT C3 4 O1 C4 C2 H3 CONECT C2 4 C3 C1 1H2 2H2 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 3 C4 C6 C10 CONECT C10 4 C5 C1 C19 C9 CONECT C9 4 C10 C8 C11 H9 CONECT C11 4 C9 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C18 C17 CONECT C18 4 C13 1H18 2H18 3H18 CONECT C17 4 C13 C16 C20 H17 CONECT C20 4 C17 C21 C22 H20 CONECT C22 4 C20 C23 1H22 2H22 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C27 C26 H25 CONECT C27 4 C25 1H27 2H27 3H27 CONECT C26 4 C25 1H26 2H26 3H26 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C14 1H15 2H15 CONECT C14 4 C13 C15 C8 H14 CONECT C8 4 C9 C14 C7 H8 CONECT C7 4 C8 C6 1H7 2H7 CONECT C6 3 C5 C7 H6 CONECT C19 4 C10 1H19 2H19 3H19 CONECT C1 4 C2 C10 1H1 2H1 CONECT C47 4 C48 C46 1H47 2H47 CONECT C46 4 C47 C45 1H46 2H46 CONECT C45 4 C46 C44 1H45 2H45 CONECT C44 4 C45 C43 1H44 2H44 CONECT C43 4 C44 C42 1H43 2H43 CONECT C42 4 C43 C41 1H42 2H42 CONECT C41 4 C42 C40 1H41 2H41 CONECT C40 3 C41 C39 H40 CONECT C39 3 C40 C38 H39 CONECT C38 4 C39 C37 1H38 2H38 CONECT C37 4 C38 C36 1H37 2H37 CONECT C36 4 C37 C35 1H36 2H36 CONECT C35 4 C36 C34 1H35 2H35 CONECT C34 4 C35 C33 1H34 2H34 CONECT C33 4 C34 C32 1H33 2H33 CONECT C32 4 C33 C31 1H32 2H32 CONECT C31 4 C32 1H31 2H31 3H31 CONECT H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT H40 1 C40 CONECT H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 END HET 2OB 125 HETSYN 2OB (3BETA,9BETA,14BETA,17ALPHA)-CHOLEST-5-EN-3-YL (9Z)- HETSYN 2 2OB OCTADEC-9-ENOATE HETNAM 2OB CHOLESTERYL OLEATE FORMUL 2OB C45 H78 O2 RESIDUE 2OF 7 CONECT FE 2 O1 O2 CONECT O1 3FE 1HO1 2HO1 CONECT O2 3FE 1HO2 2HO2 CONECT 1HO1 1 O1 CONECT 2HO1 1 O1 CONECT 1HO2 1 O2 CONECT 2HO2 1 O2 END HET 2OF 7 HETNAM 2OF FERROUS ION, 2 WATERS COORDINATED FORMUL 2OF H4 O2 FE1 2+ RESIDUE 2OG 16 CONECT C1 3 C2 O1 O2 CONECT C2 3 C1 C3 O2' CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 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 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 2OP 11 CONECT C 3 CA O H CONECT O 1 C CONECT CB 4 CA 1HB 2HB 3HB CONECT OHN 2 CA HHN CONECT CA 4 C CB OHN HA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HA 1 CA CONECT HHN 1 OHN CONECT H 1 C END HET 2OP 11 HETNAM 2OP (2S)-2-HYDROXYPROPANAL FORMUL 2OP C3 H6 O2 RESIDUE 2OS 68 CONECT C4 3 O11 O7 C7 CONECT C7 4 C4 1H7 2H7 C8 CONECT C8 4 C7 1H8 2H8 C9 CONECT C9 4 C8 1H9 2H9 C10 CONECT C10 4 C9 1H10 2H10 C11 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 4 C11 1H12 2H12 C31 CONECT C1 4 O2 H1 C17 C2 CONECT C2 4 C1 H2 O4 C3 CONECT C3 4 C2 C13 H3 O5 CONECT C13 4 C3 O6 O2 C18 CONECT O2 2 C1 C13 CONECT O4 2 C2 HO4 CONECT C17 4 C1 1H17 2H17 O1 CONECT O1 2 C17 HO1 CONECT C18 4 C13 1H18 2H18 O3 CONECT O3 2 C18 HO3 CONECT O5 2 C3 HO5 CONECT C21 4 O15 H21 O6 C24 CONECT C24 4 C21 H24 O9 C27 CONECT C27 4 C24 H27 O11 C16 CONECT C16 4 C27 C29 H16 O13 CONECT C29 4 C16 C32 H29 O15 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 1H32 2H32 CONECT O17 2 C32 H17 CONECT C31 4 C12 1H31 2H31 3H31 CONECT O7 1 C4 CONECT H17 1 O17 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H29 1 C29 CONECT H21 1 C21 CONECT H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HO1 1 O1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT HO5 1 O5 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT HO3 1 O3 CONECT H24 1 C24 CONECT HO9 1 O9 CONECT H27 1 C27 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT H16 1 C16 CONECT H13 1 O13 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 O5* O3P O1P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5M CONECT C5M 4 C5 1H5M 2H5M 3H5M CONECT C2* 4 C1* C3* O2* H2* CONECT O2* 2 C2* CB' CONECT CB' 4 O2* CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' NE' CONECT NE' 3 OD' CF' CG' CONECT CF' 4 NE' 1HF' 2HF' 3HF' CONECT CG' 4 NE' 1HG' 2HG' 3HG' CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT O3P 2 P 3HOP CONECT 1H5M 1 C5M CONECT 2H5M 1 C5M CONECT 3H5M 1 C5M CONECT H6 1 C6 CONECT HN3 1 N3 CONECT H1* 1 C1* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT H2* 1 C2* CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT 1HF' 1 CF' CONECT 2HF' 1 CF' CONECT 3HF' 1 CF' CONECT 1HG' 1 CG' CONECT 2HG' 1 CG' CONECT 3HG' 1 CG' CONECT 2HOP 1 O2P END HET 2OT 52 HETNAM 2OT 2'-O-[2-(N,N-DIMETHYLAMINOOXY)ETHYL] THYMIDINE-5'- HETNAM 2 2OT MONOPHOSPHATE FORMUL 2OT C14 H24 N3 O10 P1 RESIDUE 2PA 10 CONECT N4 3 P2 1HN4 2HN4 CONECT N5 3 P2 1HN5 2HN5 CONECT O1 1 P2 CONECT P2 4 N4 N5 O1 O3 CONECT O3 2 P2 1HO3 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT 1HO3 1 O3 END HET 2PA 10 HETNAM 2PA DIAMIDOPHOSPHATE FORMUL 2PA H5 N2 O2 P1 RESIDUE 2PB 17 CONECT C1 3 H1 C2 C6 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 O9 C6 CONECT C6 3 C1 C5 H6 CONECT C7 3 C4 O8 O12 CONECT O8 1 C7 CONECT O9 2 C5 P1 CONECT P1 3 O9 O11 O13 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 END HET 2PB 17 HETNAM 2PB 2-[(DIOXIDOPHOSPHINO)OXY]BENZOATE FORMUL 2PB C7 H4 O5 P1 RESIDUE 2PC 15 CONECT N1 3 C2 C5 HN1 CONECT C2 3 N1 C3 C6 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 N1 C4 1H5 2H5 CONECT C6 3 C2 O7 O8 CONECT O7 1 C6 CONECT O8 1 C6 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT HN1 1 N1 END HET 2PC 15 HETNAM 2PC 3,4-DIHYDRO-2H-PYRROLIUM-5-CARBOXYLATE FORMUL 2PC C5 H7 N1 O2 RESIDUE 2PE 66 CONECT O1 2 C2 1HO CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 O4 1H3 2H3 CONECT O4 2 C3 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 O7 1H6 2H6 CONECT O7 2 C6 C8 CONECT C8 4 O7 C9 1H8 2H8 CONECT C9 4 C8 O10 1H9 2H9 CONECT O10 2 C9 C11 CONECT C11 4 O10 C12 1H11 2H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 C12 C14 CONECT C14 4 O13 C15 1H14 2H14 CONECT C15 4 C14 O16 1H15 2H15 CONECT O16 2 C15 C17 CONECT C17 4 O16 C18 1H17 2H17 CONECT C18 4 C17 O19 1H18 2H18 CONECT O19 2 C18 C20 CONECT C20 4 O19 C21 1H20 2H20 CONECT C21 4 C20 O22 1H21 2H21 CONECT O22 2 C21 C23 CONECT C23 4 O22 C24 1H23 2H23 CONECT C24 4 C23 O25 1H24 2H24 CONECT O25 2 C24 C26 CONECT C26 4 O25 C27 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 2HO CONECT 1HO 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 2HO 1 O28 END HET 2PE 66 HETNAM 2PE NONAETHYLENE GLYCOL FORMUL 2PE C18 H38 O10 RESIDUE 2PG 18 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 C3 O1P H2 CONECT C3 4 C2 O3 1H3 2H3 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 3HOP CONECT O4P 2 P 4HOP CONECT HO2 1 O2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H3 1 O3 CONECT 3HOP 1 O3P CONECT 4HOP 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 1H3 2H3 CONECT N4 3 C3 C10 HN4 CONECT N5 2 C6 C10 CONECT C6 3 N5 N7 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT N7 3 C6 C8 HN7 CONECT C8 3 N7 C9 O8 CONECT O8 1 C8 CONECT C9 3 N1 C8 C10 CONECT C10 3 N4 N5 C9 CONECT C11 4 C2 O4 1H11 2H11 CONECT O4 2 C11 P1 CONECT P1 4 O4 O1P O2P O3P CONECT O1P 1 P1 CONECT O2P 2 P1 2HOP CONECT O3P 2 P1 P2 CONECT P2 4 O3P O4P O5P O6P CONECT O4P 1 P2 CONECT O5P 2 P2 5HOP CONECT O6P 2 P2 6HOP CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN4 1 N4 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT HN7 1 N7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 2HOP 1 O2P CONECT 5HOP 1 O5P CONECT 6HOP 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG 1HD 2HD 3HD CONECT HXT 1 OXT CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT 3HD 1 CD END HET 2PI 19 HETNAM 2PI 2-AMINO-PENTANOIC ACID FORMUL 2PI C5 H11 N1 O2 RESIDUE 2PL 14 CONECT C1 3 C2 O11 O12 CONECT C2 4 C1 O1P 1H2 2H2 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 3HOP CONECT O4P 2 P 4HOP CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H12 1 O12 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P END HET 2PL 14 HETNAM 2PL PHOSPHOGLYCOLIC ACID FORMUL 2PL C2 H5 O6 P1 RESIDUE 2PM 40 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 C4 C7 C6 CONECT C6 3 C1 C5 H6 CONECT C7 4 C5 O1 C8 H7 CONECT C8 3 C7 C13 C9 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 1H14 2H14 CONECT C15 4 C14 N1 1H15 2H15 CONECT N1 3 C15 C16 C17 CONECT C16 4 N1 1H16 2H16 3H16 CONECT C17 4 N1 1H17 2H17 3H17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H9 1 C9 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 HP O1P O2P O3P CONECT O1P 1 P CONECT O2P 1 P CONECT O3P 1 P CONECT HP 1 P END HET 2PO 5 HETSYN 2PO 3'-PHOSPHATE 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 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 1H5 2H5 3H5 CONECT C1' 4 C2 C2' 1H1' 2H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C2' 1H3' 2H3' 3H3' CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' CONECT 3H3' 1 C3' CONECT HO2 1 O2 END HET 2PP 26 HETNAM 2PP 2-PROPYL-PENTANOIC ACID FORMUL 2PP C8 H16 O2 RESIDUE 2PR 36 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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* C1* 1H2* 2H2* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H3T 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H6 1 C6 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 2PR 36 HETSYN 2PR 2-AMINOPURINE-2'-DEOXYRIBO-5'-MONOPHOSPHATE HETNAM 2PR 2-AMINO-9-[2'-DEOXYRIBOFURANOSYL]-9H-PURINE-5'- HETNAM 2 2PR MONOPHOSPHATE FORMUL 2PR C10 H14 N5 O6 P1 RESIDUE 2PT 57 CONECT S 2PT C7 CONECT N6 3 C7 C23 C8 CONECT N7 3 H7 C7 C24 CONECT N8 3 C9 H8 C10 CONECT N9 3 C17 H9 C16 CONECT C7 3 S N6 N7 CONECT C8 4 N6 H81 H82 C9 CONECT C9 4 N8 C8 H91 H92 CONECT C10 3 N8 C22 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 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 1H23 2H23 3H23 CONECT C24 4 N7 1H24 2H24 3H24 CONECT C5 4 H51 H52 C6 N4 CONECT C6 4 C5 H61 N5 H62 CONECT N5 4 C6 1HN5 2HN5 PT CONECT PT 3 S N5 N4 CONECT N4 4 C5 PT H41 H42 CONECT H7 1 N7 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H81 1 C8 CONECT H82 1 C8 CONECT H91 1 C9 CONECT H92 1 C9 CONECT H8 1 N8 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H9 1 N9 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H12 1 C12 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H51 1 C5 CONECT H52 1 C5 CONECT H61 1 C6 CONECT H62 1 C6 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT H41 1 N4 CONECT H42 1 N4 END HET 2PT 57 HETNAM 2PT 1-[2-(ACRIDIN-9-YLAMINO)ETHYL]-1,3-DIMETHYLTHIOUREA- HETNAM 2 2PT PLATINUM(II)-ETHANE-1,2-DIAMINE FORMUL 2PT C20 H29 N6 PT1 S1 2+ 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 1H6 2H6 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 1H11 2H11 CONECT C12 4 C6 C11 1H12 2H12 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 1H24 2H24 CONECT N25 3 C23 C27 H25 CONECT C26 4 C24 C27 1H26 2H26 CONECT C27 4 N25 C26 1H27 2H27 CONECT H2 1 C2 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H8 1 C8 CONECT H14 1 C14 CONECT H9 1 C9 CONECT H10 1 N10 CONECT H16 1 N16 CONECT H22 1 N22 CONECT H19 1 C19 CONECT H23 1 C23 CONECT H25 1 N25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 END HET 2PU 49 HETSYN 2PU N'-(PYRROLIDINO[2,1-B]ISOINDOLIN-4-ON-8-YL)-N-(5- HETSYN 2 2PU (PYRROLIDIN-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 2PY 50 CONECT N1 2 N5 C8 CONECT N3 2 C18 C19 CONECT C4 3 C5 N5 C3 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 H6 CONECT C8 3 N1 C3 H8 CONECT C10 3 C11 C15 H10 CONECT C13 3 C12 C17 C14 CONECT C15 3 C10 C14 H15 CONECT C17 3 C13 C16 C25 CONECT C20 3 C19 C1 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C18 O1 CONECT C24 4 O1 C23 1H24 2H24 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 N4 C25 H23 CONECT C25 4 C17 C23 1H25 2H25 CONECT N4 3 C23 1HN4 2HN4 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 1H24 1 C24 CONECT 2H24 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 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1HN4 1 N4 CONECT 2HN4 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 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' 1HC5 2HC5 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 1H63 2H63 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 HO2 1 O2' CONECT HO3 1 O3' CONECT H66 1 O66 CONECT H67 1 O67 CONECT HC1 1 C1' CONECT HC2 1 C2 CONECT H2' 1 C2' CONECT HC3 1 C3' CONECT HC4 1 C4' CONECT 1HC5 1 C5' CONECT 2HC5 1 C5' CONECT HC8 1 C8 CONECT H61 1 C61 CONECT 1H63 1 C63 CONECT 2H63 1 C63 CONECT HN6 1 N6 END HET 2SA 49 HETSYN 2SA ADENYLOSUCCINIC ACID HETNAM 2SA 2-[9-(3,4-DIHYDROXY-5-PHOSPHONOOXYMETHYL-TETRAHYDRO- HETNAM 2 2SA FURAN-2-YL)-9H-PURIN-6-YLAMINO]-SUCCINIC ACID FORMUL 2SA C14 N5 O11 P1 H18 RESIDUE 2SI 27 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 O61 O62 CONECT O1 2 C1 1H1O CONECT O2 2 C2 S CONECT O3 2 C3 1H3O CONECT O5 2 C1 C5 CONECT O61 2 C6 1HO6 CONECT O62 1 C6 CONECT S 4 O2 O1S O2S O3S CONECT O1S 1 S CONECT O2S 1 S CONECT O3S 2 S 3HOS CONECT O4 2 C4 1H4O CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H1O 1 O1 CONECT 1H3O 1 O3 CONECT 1H4O 1 O4 CONECT 3HOS 1 O3S CONECT 1HO6 1 O61 END HET 2SI 27 HETNAM 2SI 2-O-SULFO-A-L-IDURONIC ACID FORMUL 2SI C6 H10 O10 S1 RESIDUE 2SK 37 CONECT C5 4 C1 C4 N5 H5 CONECT N5 3 C5 C8 HN5 CONECT C4 4 C5 C3 O4 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 1H7 2H7 3H7 CONECT C8 4 N5 C9 1H8 2H8 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 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) HETNAM 2 2SK CYCLOPENTANE-1,2,3-TRIOL FORMUL 2SK C13 H19 N1 O3 S1 RESIDUE 2SP 125 CONECT O1P 2 H1P P 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 1H1 2H1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 C31 CONECT C31 3 O2 O31 C32 CONECT O31 1 C31 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C40 CONECT C40 4 C39 1H40 2H40 C41 CONECT C41 4 C40 1H41 2H41 C42 CONECT C42 4 C41 1H42 2H42 C43 CONECT C43 4 C42 1H43 2H43 C44 CONECT C44 4 C43 1H44 2H44 C45 CONECT C45 4 C44 1H45 2H45 C46 CONECT C46 4 C45 1H46 2H46 C47 CONECT C47 4 C46 1H47 2H47 C48 CONECT C48 4 C47 1H48 2H48 3H48 CONECT C3 4 C2 1H3 2H3 O3 CONECT O3 2 C3 C11 CONECT C11 3 O3 O11 C12 CONECT O11 1 C11 CONECT C12 4 C11 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 4 C15 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 3H28 CONECT H1P 1 O1P CONECT H4P 1 O4P CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET 2SP 125 HETNAM 2SP (1S)-2-(PHOSPHONOOXY)-1-[(STEAROYLOXY)METHYL]ETHYL HETNAM 2 2SP STEARATE FORMUL 2SP C39 H77 O8 P1 RESIDUE 2ST 40 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O5* O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT N1 3 C1* C2 C6 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 C5 O4 CONECT O4 1 C4 CONECT C5 3 C6 C4 C5A CONECT C5A 4 C5 1H5A 2H5A 3H5A CONECT C2* 4SE C3* C1* H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* O4* 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* 4SE 1HA* 2HA* 3HA* CONECT O3* 2 C3* H3T CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT H6 1 C6 CONECT HN3 1 N3 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT H2* 1 C2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H3* 1 C3* CONECT 1HA* 1 CA* CONECT 2HA* 1 CA* CONECT 3HA* 1 CA* CONECT H3T 1 O3* END HET 2ST 40 HETNAM 2ST 5-METHYL-2'-SE-METHYL-2'-SELENOURIDINE 5'-(DIHYDROGEN HETNAM 2 2ST PHOSPHATE) FORMUL 2ST C11 H17 N2 O8 P1 SE1 RESIDUE 2TB 27 CONECT C1 4 C6 C2 N1 H1 CONECT C2 4 C1 C3 1H2 2H2 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 1HN1 2HN1 3HN1 CONECT N3 4 C3 1HN3 2HN3 3HN3 CONECT O5 2 C5 HO5 CONECT O4 2 C4 HO4 CONECT O6 2 C6 HO6 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 3HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 3HN3 1 N3 CONECT HO5 1 O5 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 2TH 35 CONECT O1 2 HO1 C1 CONECT C1 4 O1 H1 C2 C9 CONECT C2 3 C1 C3 C7 CONECT C3 3 C2 C4 C8 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C2 C6 H7 CONECT C8 4 C3 1H8 2H8 C9 CONECT C9 4 C1 C8 H9 N1 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O2 C11 CONECT O2 1 C10 CONECT C11 3 C10 C12 N2 CONECT C12 3 C11 H12 C13 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 1H8 1 C8 CONECT 2H8 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- HETNAM 2 2TH YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 2TH C16 H13 N2 O2 CL1 S1 RESIDUE 2TN 41 CONECT O1 1 C11 CONECT C11 3 O1 N2 C10 CONECT N2 3 C11 1HN2 2HN2 CONECT C10 4 C11 C7 1H10 2H10 CONECT C7 3 C10 C6 C8 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 1H1 2H1 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 N1 1H3 2H3 CONECT N1 3 C3 C12 HN1 CONECT C12 4 N1 C14 C13 H12 CONECT C14 4 C12 1H14 2H14 3H14 CONECT C13 4 C12 1H13 2H13 3H13 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HN1 1 N1 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 END HET 2TN 41 HETSYN 2TN ATENOLOL HETNAM 2TN 2-(4-(2-HYDROXY-3-(ISOPROPYLAMINO)PROPOXY)PHENYL) HETNAM 2 2TN ETHANAMIDE FORMUL 2TN C14 H22 N2 O3 RESIDUE 2TP 43 CONECT N1* 2 C2* C6* CONECT C2* 3 N1* C2A N3* CONECT C2A 4 C2* 1H2A 2H2A 3H2A 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 1H35 2H35 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 1H4A 2H4A 3H4A CONECT C5A 4 C5 C5B 1H5A 2H5A CONECT C5B 4 C5A O5G 1H5B 2H5B CONECT O5G 2 C5B P1 CONECT P1 4 O5G O11 O12 O13 CONECT O11 2 P1 P2 CONECT O12 1 P1 CONECT O13 1 P1 CONECT P2 4 O11 O21 O22 O23 CONECT O21 1 P2 CONECT O22 1 P2 CONECT O23 1 P2 CONECT O4' 2 N4* H4 CONECT H6* 1 C6* CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A CONECT H4* 1 N4* CONECT H4 1 O4' CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H2 1 C2 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 3H4A 1 C4A CONECT 1H5B 1 C5B CONECT 2H5B 1 C5B END HET 2TP 43 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 HETNAM 3 2TP TRIHYDROGEN DIPHOSPHATE FORMUL 2TP C12 H16 N4 O8 P2 S1 RESIDUE 2TY 41 CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT CB 4 CA CG 1HB 2HB CONECT C 3 CA O OXT CONECT O 1 C CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG CE1 OX1 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 HOH CONECT C1' 3 C2 C2' C6' 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 1H2 2H2 CONECT C1 3 NX1 C2 H1 CONECT OXT 2 C HXT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT H6' 1 C6' CONECT HOH 1 OH CONECT HE1 1 CE1 CONECT HX1 1 OX1 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 2UN 49 CONECT O7 1 S1 CONECT S1 4 O7 N1 O5 O6 CONECT O5 1 S1 CONECT O6 2 S1 HO6 CONECT N1 3 S1 C5 HN1 CONECT C5 3 N1 C2 C4 CONECT C4 3 C5 C1 H4 CONECT C2 3 C5 C6 H2 CONECT C6 3 C2 C3 H6 CONECT C3 3 C6 C19 C1 CONECT C1 3 C4 C3 H1 CONECT C19 4 C3 C7 1H19 2H19 CONECT C7 4 C19 C8 C10 C9 CONECT C8 3 C7 O1 O2 CONECT O2 1 C8 CONECT O1 2 C8 C17 CONECT C17 4 O1 1H17 2H17 3H17 CONECT C9 3 C7 O3 O4 CONECT O4 2 C9 C18 CONECT C18 4 O4 1H18 2H18 3H18 CONECT O3 1 C9 CONECT C10 4 C7 C11 1H10 2H10 CONECT C11 3 C10 C14 C13 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H16 1 C16 CONECT H13 1 C13 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H6 1 C6 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO6 1 O6 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 2UN 49 HETNAM 2UN {4-[2-BENZYL-3-METHOXY-2-(METHOXYCARBONYL)-3- HETNAM 2 2UN OXOPROPYL]PHENYL}SULFAMIC ACID FORMUL 2UN C19 H21 N1 O7 S1 RESIDUE 2VA 49 CONECT CG2 4 CB 1HG2 2HG2 3HG2 CONECT CB 4 CG2 CA HB CG1 CONECT CG1 4 CB 1HG1 2HG1 3HG1 CONECT CA 4 CB C HA N CONECT N 3 CA 1HN 2HN CONECT C 3 CA NAZ O CONECT O 1 C CONECT NAZ 3 C C2* HAZ CONECT C2* 4 NAZ C1* H2* C3* CONECT C3* 4 C2* C4* H3* O3* CONECT O3* 2 C3* H1 CONECT C4* 4 C3* C5* H4* O4* CONECT C5* 4 C4* O5* 1H5* 2H5* CONECT O5* 2 C5* H5* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 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 C2 C6 CONECT C6 3 C5 N1 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2* 1 C2* CONECT HAZ 1 NAZ CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HB 1 CB CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT H3* 1 C3* CONECT H1 1 O3* END HET 2VA 49 HETNAM 2VA 2'-(L-VALYL)AMINO-2'-DEOXYADENOSINE FORMUL 2VA C15 H23 N7 O4 RESIDUE 300 24 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 O12 C5 CONECT C5 3 C4 O11 C6 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 1H13 2H13 3H13 CONECT P17 4 O11 O18 O20 O19 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H10 1 C10 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 302 39 CONECT C1 3 C6 N2 C9 CONECT C3 3 N4 O8 N2 CONECT C5 3 O7 N4 C6 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 1H13 2H13 CONECT C12 4 C13 O11 1H12 2H12 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 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- HETNAM 2 302 YL)-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 H18 C17 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 1H19 2H19 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 H13 C1 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O21 N22 CONECT O21 1 C20 CONECT N22 3 C20 H22 C23 CONECT C23 3 N22 C28 C24 CONECT C28 3 C23 H28 C27 CONECT C27 3 C28 C26 C35 CONECT C26 3 C27 C25 C32 CONECT C25 3 C26 H25 C24 CONECT C24 3 C23 C25 H24 CONECT C32 4 C26 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 N34 CONECT N34 3 C33 H34 C35 CONECT C35 4 C27 N34 H35 C40 CONECT C40 4 C35 H40 C42 C46 CONECT C42 4 C40 1H42 2H42 3H42 CONECT C46 4 C40 1H46 2H46 3H46 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT H34 1 N34 CONECT H35 1 C35 CONECT H40 1 C40 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT 3H46 1 C46 END HET 303 55 HETSYN 303 6-[N-(1-ISOPROPYL-1,2,3,4-TETRAHYDRO-7-ISOQUINOLINYL) HETSYN 2 303 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 303 6-[(Z)-AMINO(IMINO)METHYL]-N-(1-ISOPROPYL-1,2,3,4- HETNAM 2 303 TETRAHYDROISOQUINOLIN-7-YL)-2-NAPHTHAMIDE FORMUL 303 C24 H26 N4 O1 RESIDUE 306 57 CONECT C 3 C1 N3 H CONECT C1 3 C C14 C2 CONECT C2 3 C1 N H2 CONECT N 3 C2 N3 HN CONECT N3 2 C N CONECT C4 3 N6 C22 C5 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 C13 C12 CONECT C12 3 C7 C11 H12 CONECT C13 4 C11 N24 1H13 2H13 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 O C22 CONECT C22 3 C4 C21 C23 CONECT C23 3 C18 C22 H23 CONECT O 1 C21 CONECT N24 3 C13 C29 C25 CONECT C25 4 N24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C26 C28 1H27 2H27 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 4 N24 C28 1H29 2H29 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 1H13 1 C13 CONECT 2H13 1 C13 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HN20 1 N20 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 END HET 306 57 HETNAM 306 3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H- HETNAM 2 306 PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE FORMUL 306 C26 H25 N5 O1 RESIDUE 307 72 CONECT F9 1 C7 CONECT C7 4 F9 C6 F10 F8 CONECT F10 1 C7 CONECT F8 1 C7 CONECT C6 3 C7 C5 C11 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 1H14 2H14 CONECT N21 3 C14 C23 C22 CONECT C22 4 N21 1H22 2H22 3H22 CONECT C23 4 N21 C24 1H23 2H23 CONECT C24 4 C23 N25 1H24 2H24 CONECT N25 3 C24 C26 C28 CONECT C28 4 N25 1H28 2H28 3H28 CONECT C26 4 N25 C27 1H26 2H26 CONECT C27 3 C26 C29 C33 CONECT C29 3 C27 O30 H29 CONECT O30 2 C29 C31 CONECT C31 3 O30 C40 C32 CONECT C32 3 C31 C33 C35 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 1H39 2H39 3H39 CONECT C36 3 C35 C38 C37 CONECT C37 4 C36 1H37 2H37 3H37 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 CONECT H40 1 C40 CONECT H29 1 C29 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H12 1 C12 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H11 1 C11 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H35 1 C35 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 END HET 307 72 HETNAM 307 6,7-DIMETHYL-3-[(METHYL{2-[METHYL({1-[3- HETNAM 2 307 (TRIFLUOROMETHYL)PHENYL]-1H-INDOL-3-YL}METHYL)AMINO] HETNAM 3 307 ETHYL}AMINO)METHYL]-4H-CHROMEN-4-ONE FORMUL 307 C32 H32 N3 O2 F3 RESIDUE 312 55 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H31B C32' C42' CONECT C32' 3C31' O33' O34' CONECT O33' 1C32' CONECT O34' 1C32' CONECT C42' 4C31' H42A H42B C43' CONECT C43' 3C42' O44' O45' CONECT O44' 1C43' CONECT O45' 1C43' CONECT C4' 3 C3' HC4' C5' CONECT C5' 3 C4' C6' C1'' CONECT C6' 3 C1' C5' O6' CONECT O6' 1 C6' CONECT C1'' 3 C5' C2'' C6'' CONECT C2'' 3C1'' C3'' O2'' CONECT C3'' 3C2'' C4'' H3'' CONECT C4'' 3C3'' C5'' H4'' CONECT C5'' 3C4'' C6'' H5'' CONECT C6'' 3C1'' C5'' H6'' CONECT O2'' 2C2'' CME CONECT CME 4O2'' 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 1C31' CONECT H42A 1C42' CONECT H42B 1C42' CONECT HC4' 1 C4' CONECT HME1 1 CME CONECT HME2 1 CME CONECT HME3 1 CME CONECT H3'' 1C3'' CONECT H4'' 1C4'' CONECT H5'' 1C5'' CONECT H6'' 1C6'' 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 326 49 CONECT C1 3 C2 H1 C6 CONECT C2 3 C1 C3 S7 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 N11 C6 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 C15 N12 CONECT N12 2 N11 C13 CONECT C13 3 N12 C14 C21 CONECT C14 3 C13 N20 C15 CONECT C15 3 N11 C14 O17 CONECT C17 4 C6 1H17 2H17 3H17 CONECT O17 2 C15 H17 CONECT N19 2 C25 N20 CONECT N20 2 C14 N19 CONECT C21 4 C13 1H21 2H21 3H21 CONECT O22 2 H22 C23 CONECT C23 3 O22 O26 C24 CONECT C24 3 C23 C27 C25 CONECT C25 3 N19 C24 C30 CONECT O26 1 C23 CONECT C27 3 C24 H27 C28 CONECT C28 3 C27 H28 C29 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 H22 1 O22 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H30 1 C30 CONECT H17 1 O17 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H1 1 C1 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H10 1 O10 CONECT H34 1 O34 END HET 326 49 HETSYN 326 2-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFO-PHENYL)-1H- HETSYN 2 326 PYRAZOL-4-YLAZO]-4-SULFO-BENZOIC ACID HETNAM 326 2-{(E)-[5-HYDROXY-3-METHYL-1-(2-METHYL-4-SULFOPHENYL)- HETNAM 2 326 1H-PYRAZOL-4-YL]DIAZENYL}-4-SULFOBENZOIC ACID FORMUL 326 C18 H16 N4 O9 S2 RESIDUE 32P 74 CONECT C1 3 C6 H1 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C7 C6 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 1H7 2H7 CONECT C8 3 O1 C9 C13 CONECT C9 3 C8 C10 H9 CONECT C10 3 C9 O4 C11 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 O6 N2 CONECT C15 4 O4 C16 1H15 2H15 CONECT C16 3 C15 N1 O5 CONECT N1 3 C16 C22 HN1 CONECT O5 1 C16 CONECT N2 3 C14 HN2 C17 CONECT O6 1 C14 CONECT C17 4 N2 H17 C25 C18 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C23 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 N1 C21 1H22 2H22 CONECT N3 31HN3 2HN3 C23 CONECT C23 4 C19 N3 1H23 2H23 CONECT C24 3 C25 H24 C29 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 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN1 1 N1 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H9 1 C9 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H6 1 C6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H13 1 C13 CONECT H11 1 C11 CONECT HN2 1 N2 CONECT H17 1 C17 CONECT H24 1 C24 CONECT H29 1 C29 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 END HET 32P 74 HETNAM 32P 3-{2-[(5-AMINOPENTYL)AMINO]-2-OXOETHOXY}-5-({[1-(4- HETNAM 2 32P FLUOROPHENYL)ETHYL]AMINO}CARBONYL)PHENYL HETNAM 3 32P PHENYLMETHANESULFONATE FORMUL 32P C29 H34 N3 O6 F1 S1 RESIDUE 32S 24 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 3SEL CZ2 HZ3 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 END HET 32S 24 HETNAM 32S (S)-2-AMINO-3-(4H-SELENOLO[3,2-B]-PYRROL-6-YL)- HETNAM 2 32S PROPIONIC 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 1HB 2HB 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 HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD1 1 CD1 CONECT HE1 1 NE1 CONECT HZ2 1 CZ2 CONECT HZ3 1 CZ3 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 331 71 CONECT C1 3 N2 C4 C3 CONECT N2 3 C1 C5 H36 CONECT C3 3 C1 C6 F7 CONECT C4 3 C1 H37 C8 CONECT C5 3 N2 N9 O10 CONECT C6 3 C3 C11 H38 CONECT F7 1 C3 CONECT C8 3 C4 H39 C11 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 H42 H43 C16 CONECT F14 1 C11 CONECT C15 4 C12 C17 H44 H45 CONECT C16 4 C13 H46 H47 C18 CONECT C17 3 C15 C20 C19 CONECT C18 4 C16 H48 H49 C21 CONECT C19 3 C17 H50 C22 CONECT C20 3 C17 C23 H51 CONECT C21 4 C18 H52 H53 C24 CONECT C22 3 C19 C25 H54 CONECT C23 3 C20 C25 H55 CONECT C24 4 C21 H56 H57 C26 CONECT C25 3 C22 C23 O27 CONECT C26 4 C24 H58 H59 C28 CONECT O27 2 C25 C29 CONECT C28 4 C26 H60 H61 H62 CONECT C29 4 O27 C30 C32 C31 CONECT C30 3 C29 O33 O34 CONECT C31 4 C29 H63 H64 C35 CONECT C32 4 C29 H65 H66 H67 CONECT O33 2 C30 H33 CONECT O34 1 C30 CONECT C35 4 C31 H69 H70 H71 CONECT H33 1 O33 CONECT H55 1 C23 CONECT H51 1 C20 CONECT H50 1 C19 CONECT H54 1 C22 CONECT H44 1 C15 CONECT H45 1 C15 CONECT H40 1 C12 CONECT H41 1 C12 CONECT H36 1 N2 CONECT H37 1 C4 CONECT H39 1 C8 CONECT H38 1 C6 CONECT H42 1 C13 CONECT H43 1 C13 CONECT H46 1 C16 CONECT H47 1 C16 CONECT H48 1 C18 CONECT H49 1 C18 CONECT H52 1 C21 CONECT H53 1 C21 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 H65 1 C32 CONECT H66 1 C32 CONECT H67 1 C32 CONECT H63 1 C31 CONECT H64 1 C31 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) HETNAM 2 331 ETHYL]PHENOXY)-2-METHYLBUTYRIC ACID FORMUL 331 C27 H36 N2 O4 F2 RESIDUE 333 42 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 1H38 2H38 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 C24 N22 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 1H38 1 C38 CONECT 2H38 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) HETNAM 2 333 PHENOXY]PYRIMIDINE FORMUL 333 C20 H14 N4 O4 RESIDUE 334 34 CONECT C1 3 C2 C6 C7 CONECT C2 3 C1 HC2 C3 CONECT C3 3 C2 HC3 C4 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 HN3 C8 CONECT N4 2 C5 C8 CONECT C8 3 N3 N4 C1' CONECT C1' 3 C8 C2' C6' CONECT C2' 3 C1' HC2' C3' CONECT C3' 3 C2' C31' C4' CONECT C31' 4 C3' H32' H33' H34' CONECT C4' 3 C3' HC4' C5' 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' 1C31' CONECT H33' 1C31' CONECT H34' 1C31' CONECT HC4' 1 C4' END HET 334 34 HETSYN 334 CRA_9334 HETNAM 334 2-{5-[AMINO(IMINIO)METHYL]-1H-BENZIMIDAZOL-2-YL}-6- HETNAM 2 334 BROMO-4-METHYLBENZENOLATE FORMUL 334 C15 H13 N4 O1 BR1 RESIDUE 335 69 CONECT C32 4 C33 C1 1H32 2H32 CONECT C33 3 C32 C4B C4A 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 P40 F38 F39 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 1H12 2H12 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 C8A C7B 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 H41 1 O41 CONECT H42 1 O42 CONECT H5B 1 C5B CONECT H4B 1 C4B CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H1A 1 C1A CONECT H2A 1 C2A CONECT H2B 1 C2B CONECT H1B 1 C1B CONECT H21 1 O21 CONECT H22 1 O22 CONECT H6A 1 C6A CONECT H53 1 C53 CONECT H55 1 C55 CONECT H54 1 C54 CONECT H6B 1 C6B CONECT H8A 1 C8A CONECT H9A 1 C9A CONECT H9B 1 C9B CONECT H8B 1 C8B CONECT H4A 1 C4A CONECT H5A 1 C5A END HET 335 69 HETNAM 335 [4-(2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-3-{4- HETNAM 2 335 [DIFLUORO(PHOSPHONO)METHYL]PHENYL}-2-PHENYLPROPYL) HETNAM 3 335 PHENYL](DIFLUORO)METHYLPHOSPHONIC ACID FORMUL 335 C29 H25 N3 O6 F4 P2 RESIDUE 336 67 CONECT C1 4 N12 1H1 2H1 C13 CONECT C4 4 C13 H4 C6 C33 CONECT C6 4 C4 1H6 2H6 C9 CONECT C9 4 C6 N12 1H9 2H9 CONECT N12 3 C1 C9 C65 CONECT C13 4 C1 C4 1H13 2H13 CONECT CL16 1 C19 CONECT C17 3 C29 H17 C41 CONECT C19 3CL16 C20 C35 CONECT C20 3 C19 C42 H20 CONECT C22 4 C25 1H22 2H22 C42 CONECT C25 4 C22 C41 1H25 2H25 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 H33 C39 C40 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 C49 1H43 2H43 C46 CONECT C46 4 C43 N54 1H46 2H46 CONECT C49 4 C43 C51 H49 C61 CONECT C51 4 C49 C58 1H51 2H51 CONECT N54 3 C46 C55 C58 CONECT C55 3 N54 N56 O57 CONECT N56 3 C55 1H56 2H56 CONECT O57 1 C55 CONECT C58 4 C51 N54 1H58 2H58 CONECT C61 4 C49 1H61 2H61 C65 CONECT O64 1 C65 CONECT C65 3 N12 C61 O64 CONECT 1H56 1 N56 CONECT 2H56 1 N56 CONECT 1H58 1 C58 CONECT 2H58 1 C58 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT H49 1 C49 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H33 1 C33 CONECT H30 1 C30 CONECT H17 1 C17 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H20 1 C20 CONECT H35 1 C35 CONECT 1H43 1 C43 CONECT 2H43 1 C43 CONECT 1H46 1 C46 CONECT 2H46 1 C46 END HET 336 67 HETSYN 336 SCH66336 HETNAM 336 4-{2-[4-(3,10-DIBROMO-8-CHLORO-6,11-DIHYDRO-5H- HETNAM 2 336 BENZO[5,6]CYCLOHEPTA[1,2-B]PYRIDIN-11-YL)PIPERIDIN-1- HETNAM 3 336 YL]-2-OXOETHYL}PIPERIDINE-1-CARBOXAMIDE FORMUL 336 C27 H31 N4 O2 BR2 CL1 RESIDUE 338 32 CONECT C1 3 O30 C6 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O10 C4 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 C19 C15 CONECT C15 3 C13 C23 C16 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 H30 1 O30 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT H31 1 O31 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 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 OX CZ 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 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 N5 1H4 2H4 CONECT N5 3 C4 C6 HN5 CONECT C6 4 N5 N7 N8 H6 CONECT N7 3 C6 1HN7 2HN7 CONECT N8 3 C6 1HN8 2HN8 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 C17 C15 H14 CONECT C15 3 N1 C14 O16 CONECT O16 1 C15 CONECT C17 4 C14 C18 C19 H17 CONECT C18 4 C17 1H18 2H18 3H18 CONECT C19 4 C17 1H19 2H19 3H19 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 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 N27 1H26 2H26 CONECT N27 3 C26 C28 H27 CONECT C28 3 N27 N29 O30 CONECT N29 3 C28 1H29 2H29 CONECT O30 1 C28 CONECT C31 3 N20 O32 N33 CONECT O32 1 C31 CONECT N33 3 C31 C34 H33 CONECT C34 4 N33 C42 C35 H34 CONECT C35 3 C34 C40 C36 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 1H42 2H42 3H42 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H14 1 C14 CONECT H13 1 N13 CONECT H21 1 C21 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT H27 1 N27 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT H20 1 N20 CONECT H33 1 N33 CONECT H34 1 C34 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H40 1 C40 CONECT H39 1 C39 CONECT H37 1 C37 CONECT H36 1 C36 CONECT HN1 1 N1 CONECT HY 1 CY CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN5 1 N5 CONECT H6 1 C6 CONECT 1HN7 1 N7 CONECT 2HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT H10 1 C10 CONECT H11 1 C11 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- HETNAM 3 339 YLAMINO)-3-METHYL-1-OXOBUTAN-2-YL)-5-UREIDOPENTANAMIDE FORMUL 339 C29 H45 N10 O5 BR1 S1 RESIDUE 33A 44 CONECT C2 3CL1 C7 C3 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 C13 C9 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 C20 C19 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 1H23 2H23 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 1H23 1 C23 CONECT 2H23 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- HETNAM 2 33A PYRROLE-2-CARBOXAMIDE FORMUL 33A C21 H17 N4 O1 CL1 RESIDUE 33P 44 CONECT N1 2 C2 C6 CONECT C2 3 N1 C2A C3 CONECT C2A 4 C2 1H2A 2H2A 3H2A CONECT C3 3 C2 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 3 C3 C4A C5 CONECT C4A 4 C4 N7 1H4A 2H4A CONECT C5 3 C4 C6 C5A CONECT C6 3 N1 C5 H6 CONECT C5A 4 C5 O4A 1H5A 2H5A CONECT O4A 2 C5A PA CONECT PA 4 O4A O1A O2A O3A CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PA 3HOA CONECT PB 4 O1B O2B O3B O4B CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT N7 3 C4A C8 HN7 CONECT C8 4 N7 C9 1H8 2H8 CONECT C9 4 C8 O4B C10 H9 CONECT O4B 2 PB C9 CONECT C10 4 C9 1H10 2H10 3H10 CONECT 2HOA 1 O2A CONECT 3HOA 1 O3A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H9 1 C9 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT HN7 1 N7 CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT HO3 1 O3 CONECT H6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 3H2A 1 C2A END HET 33P 44 HETNAM 33P {3-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN- HETNAM 2 33P 4-YLMETHYL)-AMINO]-2-METHYL-PROPYL}-PHOSPHONIC ACID FORMUL 33P C11 H20 N2 O9 P2 RESIDUE 340 40 CONECT C1 3 C2 C6 1H1 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 1H12 2H12 3H12 CONECT C19 4 C9 O20 1H19 2H19 CONECT O20 2 C19 C24 CONECT C24 3 O20 C25 C29 CONECT C25 3 C24 C26 1H25 CONECT C26 3 C25 C27 1H26 CONECT C27 3 C26 C28 1H27 CONECT C28 3 C27 C29 1H28 CONECT C29 3 C24 C28 1H29 CONECT C37 4 C8 1H37 2H37 3H37 CONECT O44 2 C6 C45 CONECT C45 4 O44 1H45 2H45 3H45 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 3H45 1 C45 CONECT 1H1 1 C1 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H29 1 C29 CONECT 1H28 1 C28 CONECT 1H25 1 C25 CONECT 1H26 1 C26 CONECT 1H27 1 C27 END HET 340 40 HETNAM 340 5-METHOXY-1,2-DIMETHYL-3-(PHENOXYMETHYL)INDOLE-4,7- HETNAM 2 340 DIONE FORMUL 340 C18 H17 N1 O4 RESIDUE 342 51 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 1H38 2H38 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 1H27 2H27 CONECT N23 3 C27 C24 C22 CONECT C22 4 N23 C21 1H22 2H22 CONECT C24 4 N23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C21 1H26 2H26 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 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 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- HETNAM 2 342 1-YL)PHENOXY]PIPERIDINE FORMUL 342 C22 H23 N3 O3 RESIDUE 344 22 CONECT N4 2 C6 C9 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 1HN2 2HN2 CONECT N1 3 C8 C7 HN1 CONECT C7 3 N1 C4 O1 CONECT O1 1 C7 CONECT C4 3 C3 C7 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 N4 C1 C5 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT H2 1 C2 CONECT H5 1 C5 CONECT HN1 1 N1 CONECT H9 1 C9 CONECT HN5 1 N5 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 1H26 2H26 CONECT C27 4 C26 O28 1H27 2H27 CONECT O28 2 C27 C29 CONECT C29 4 O28 C30 1H29 2H29 CONECT C30 4 C25 C29 1H30 2H30 CONECT C39 4 C25 C40 1H39 2H39 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 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT HN 1 N43 CONECT HO 1 O45 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 END HET 345 48 HETNAM 345 4-[4-(4-CHLORO-PHENOXY)-BENZENESULFONYL]-4-METHYL- HETNAM 2 345 TETRAHYDRO-PYRAN;COMPOUND WITH N-HYDROXY-ACETAMIDE FORMUL 345 C19 H20 N1 O6 CL1 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 2H27 1H27 CONECT C29 4 C27 O28 2H29 1H29 CONECT O28 2 C29 C31 CONECT C31 4 C26 O28 2H31 1H31 CONECT C8 3 C13 C9 H8 CONECT C9 3 C8 O23 C10 CONECT O23 2 C9 C24 CONECT C24 4 O23 C30 1H24 2H24 CONECT C30 4 C24 3H30 2H30 1H30 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 2H27 1 C27 CONECT 1H27 1 C27 CONECT 2H29 1 C29 CONECT 1H29 1 C29 CONECT 2H31 1 C31 CONECT 1H31 1 C31 CONECT H8 1 C8 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H30 1 C30 CONECT 2H30 1 C30 CONECT 1H30 1 C30 CONECT H10 1 C10 CONECT H14 1 C14 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 CONECT H1 1 O1 END HET 346 54 HETSYN 346 (2R)-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO){5-ETHOXY-2- HETSYN 2 346 FLUORO-3-[(3R)-TETRAHYDROFURAN-3-YLOXY]PHENYL}ACETIC HETSYN 3 346 ACID HETNAM 346 (R)-(4-CARBAMIMIDOYL-PHENYLAMINO)-[5-ETHOXY-2-FLUORO- HETNAM 2 346 3-[(R)-TETRAHYDRO-FURAN-3-YLOXY]-PHENYL]-ACETIC ACID FORMUL 346 C21 H24 N3 O5 F1 RESIDUE 348 67 CONECT N1 3 C3 1H1N 2H1N 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 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H23 2H23 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 1H28 2H28 3H28 CONECT C26 3 C30 C25 H26 CONECT C25 3 C24 C26 H25 CONECT C18 4 C17 C41 C42 H18 CONECT C41 4 C18 1H41 2H41 3H41 CONECT C42 4 C18 1H42 2H42 3H42 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H9 1 C9 CONECT H5 1 C5 CONECT H8 1 C8 CONECT H6 1 C6 CONECT H10 1 C10 CONECT H22 1 C22 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H15 1 C15 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H32 1 C32 CONECT H25 1 C25 CONECT H31 1 C31 CONECT H26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 3H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 3H42 1 C42 CONECT H2N 1 N2 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] HETNAM 3 348 BENZENECARBOXIMIDAMIDE FORMUL 348 C27 H34 N4 O2 RESIDUE 34A 20 CONECT N1 3 C1 1HN1 2HN1 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 1H7 2H7 3H7 CONECT C8 4 C5 1H8 2H8 3H8 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 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 B4 6 C1C B9 B10 B3 B5 HB4 CONECT B9 6 B4 B10 B8 B3 HB9 B12 CONECT B6 6 B11 C1C C2C B7 B5 HB6 CONECT B10 6 B4 B9 B11 B5 HB10 B12 CONECT B8 6 B9 C2C B7 B3 HB8 B12 CONECT B7 6 B6 B8 B11 C2C B12 HB7 CONECT B3 6 B4 B9 B8 C2C C1C HB3 CONECT B5 6 B4 B6 B10 B11 C1C HB5 CONECT N2' 3 C2 1H2' 2H2' CONECT N4' 3 C4 1H4' 2H4' CONECT C6' 4 C6 1H6' 2H6' 3H6' CONECT C5' 4 C5 C1C 1H5' 2H5' CONECT C1C 6 B4 B6 B3 B5 C5' C2C CONECT C2C 6 B6 B8 B7 B3 C1C H2C CONECT B11 6 B6 B10 B7 B5 HB11 B12 CONECT B12 6 B9 B10 B8 B7 B11 HB12 CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT 1H4' 1 N4' CONECT 2H4' 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 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 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 N4 B10 RESIDUE 34C 28 CONECT CL1 1 C1 CONECT C1 3CL1 C2 C6 CONECT C2 3 C1 C3 1HC2 CONECT C3 3 C2 C4 C7 CONECT C4 3 C3 C5 1HC4 CONECT C5 3 C4 C6 1HC5 CONECT C6 3 C1 C5 O1 CONECT C7 4 C3 C8 1HC7 2HC7 CONECT C8 3 C7 O2 O3 CONECT C9 4 C10 O1 1HC9 2HC9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT O1 2 C6 C9 CONECT O2 1 C8 CONECT O3 2 C8 HXT CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 1HC5 1 C5 CONECT 1HC4 1 C4 CONECT 1HC2 1 C2 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT HXT 1 O3 END HET 34C 28 HETNAM 34C (3-CHLORO-4-PROPOXY-PHENYL)-ACETIC ACID FORMUL 34C C11 H13 O3 CL1 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 H5 1 O5 CONECT HA 1 O2 END HET 34D 17 HETNAM 34D 3,5-DIHYDROXYBENZOATE FORMUL 34D C7 H6 O4 RESIDUE 34P 64 CONECT C1 3 C2 H1 S5 CONECT C2 3 C1 N3 C6 CONECT N3 2 C2 C4 CONECT C4 3 N3 C7 S5 CONECT S5 2 C1 C4 CONECT C6 3 C2 N28 N29 CONECT C7 4 C4 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 C11 O10 CONECT O10 1 C9 CONECT C11 4 C9 C12 N15 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C13 N15 1H14 2H14 CONECT N15 3 C11 C14 C16 CONECT C16 3 N15 C18 O17 CONECT O17 1 C16 CONECT C18 4 C16 N19 H18 C21 CONECT N19 3 C18 C20 HN19 CONECT C20 4 N19 C30 1H20 2H20 CONECT C21 4 C18 1H21 2H21 C22 CONECT C22 4 C21 H22 C27 C23 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 C25 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C25 C27 1H26 2H26 CONECT C27 4 C22 C26 1H27 2H27 CONECT N28 2 C6 HN28 CONECT N29 3 C6 1H29 2H29 CONECT C30 3 C20 O32 O31 CONECT O31 1 C30 CONECT O32 2 C30 HO32 CONECT HO32 1 O32 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT HN19 1 N19 CONECT H18 1 C18 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT HN8 1 N8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H1 1 C1 CONECT HN28 1 N28 CONECT 1H29 1 N29 CONECT 2H29 1 N29 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H22 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 END HET 34P 64 HETNAM 34P N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({4-[(E)- HETNAM 2 34P AMINO(IMINO)METHYL]-1,3-THIAZOL-2-YL}METHYL)-L- HETNAM 3 34P PROLINAMIDE FORMUL 34P C21 H32 N6 O4 S1 RESIDUE 354 57 CONECT N2 3 C2 1HN2 2HN2 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG 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 1HN2 1 N2 CONECT 2HN2 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 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 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) HETNAM 2 354 (DIHYDROXY)-LAMBDA~4~-SULFANYL]AMINO}PHENYL)(HYDROXY) HETNAM 3 354 METHYL]-L-GLUTAMIC ACID FORMUL 354 C20 H23 N5 O8 S1 RESIDUE 357 52 CONECT C2 3 N1 O8 C3 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 1H10 2H10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C1* 3 C7* C6* C2* CONECT C7* 4 C4 C1* 1H7* 2H7* CONECT C6 3 C5 C7 N1 CONECT C7 4 C6 1H7 2H7 3H7 CONECT N1 3 C2 C6 HN1 CONECT N1" 3 C3 C6" C2" CONECT C6" 4 N1" 1H6" 2H6" 3H6" CONECT C2" 4 N1" C3" 1H2" 2H2" CONECT C3" 4 C2" O4" 1H3" 2H3" CONECT O4" 2 C3" C5" CONECT C5" 4 O4" 1H5" 2H5" 3H5" CONECT C6* 3 C1* C5* H6* CONECT C5* 3 C6* C4* H5* CONECT C4* 3 C5* C3* H4* CONECT C3* 3 C4* C8* C2* CONECT C8* 4 C3* 1H8* 2H8* 3H8* CONECT C2* 3 C1* C3* H2* CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT HN1 1 N1 CONECT 1H7* 1 C7* CONECT 2H7* 1 C7* CONECT H6* 1 C6* CONECT H5* 1 C5* CONECT H4* 1 C4* CONECT 1H8* 1 C8* CONECT 2H8* 1 C8* CONECT 3H8* 1 C8* CONECT H2* 1 C2* CONECT 1H6" 1 C6" CONECT 2H6" 1 C6" CONECT 3H6" 1 C6" CONECT 1H2" 1 C2" CONECT 2H2" 1 C2" CONECT 1H3" 1 C3" CONECT 2H3" 1 C3" CONECT 1H5" 1 C5" CONECT 2H5" 1 C5" CONECT 3H5" 1 C5" END HET 357 52 HETNAM 357 5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3- HETNAM 2 357 METHYLBENZYL)PYRIDIN-2(1H)-ONE FORMUL 357 C20 H28 N2 O2 RESIDUE 358 55 CONECT CL1 1 C1 CONECT C1 3CL1 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 1H8 2H8 CONECT C9 4 C8 C10 1H9 2H9 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 1H23 2H23 CONECT C24 4 C23 N2 1H24 2H24 CONECT N2 3 C24 C25 HN2 CONECT C25 4 N2 C26 1H25 2H25 CONECT C26 4 C22 C25 1H26 2H26 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT HN2 1 N2 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 END HET 358 55 HETNAM 358 1-(2,6-DICHLOROPHENYL)-5-(2,4-DIFLUOROPHENYL)-7- HETNAM 2 358 PIPERIDIN-4-YL-3,4-DIHYDROQUINOLIN-2(1H)-ONE FORMUL 358 C26 H22 N2 O1 CL2 F2 RESIDUE 35G 35 CONECT P 4 O1P O2P O3* O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H3* 1 C3* CONECT H4* 1 C4* CONECT *HO2 1 O2* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H8 1 C8 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 35G 35 HETNAM 35G GUANOSINE-3',5'-MONOPHOSPHATE FORMUL 35G C10 H12 N5 O7 P1 RESIDUE 364 49 CONECT CAM 3 CAV CAI 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 CAO CAS 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 1HAU 2HAU CONECT CBA 4 CAU PBB OAC PBC 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 OAB OAF OAG 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 1HAU 1 CAU CONECT 2HAU 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)- HETSYN 2 364 PYRIDINIUM HETNAM 364 3-BIPHENYL-3-YL-1-(2-HYDROXY-2,2-DIPHOSPHONOETHYL) HETNAM 2 364 PYRIDINIUM FORMUL 364 C19 H20 N1 O7 P2 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 C17 C14 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 1H19 2H19 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 O42 O43 O38 CONECT O38 2 S36 C44 CONECT O42 1 S36 CONECT O43 1 S36 CONECT C44 4 O38 C45 1H44 2H44 CONECT C45 4 C44 C46 1H45 2H45 CONECT C46 4 C45 O47 1H46 2H46 CONECT O47 2 C46 H47 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H14 1 C14 CONECT H13 1 C13 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H20 1 N20 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H32 1 C32 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H46 1 C46 CONECT 2H46 1 C46 CONECT H47 1 O47 CONECT H10 1 C10 END HET 367 51 HETNAM 367 3-HYDROXYPROPYL 3-[({7-[AMINO(IMINO)METHYL]-1- HETNAM 2 367 NAPHTHYL}AMINO)CARBONYL]BENZENESULFONATE FORMUL 367 C21 H21 N3 O5 S1 RESIDUE 368 49 CONECT C01 3 C06 C02 B07 CONECT C02 3 C01 C03 H02 CONECT C03 3 C02 C04 H03 CONECT C04 3 C03 C12 C05 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 1H09 2H09 CONECT C10 4 C09 O11 C27 H10 CONECT O11 2 B07 C10 CONECT C12 4 C04 C13 O18 H12 CONECT C13 4 C12 NP4 1H13 2H13 CONECT NP4 3 C13 C15 HP4 CONECT C15 3 NP4 NP6 NP7 CONECT NP6 3 C15 1HP6 2HP6 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 1H27 2H27 CONECT O28 2 C27 H28 CONECT 1HP6 1 NP6 CONECT 2HP6 1 NP6 CONECT HP7 1 NP7 CONECT HP4 1 NP4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H12 1 C12 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H26 1 C26 CONECT H05 1 C05 CONECT H06 1 C06 CONECT H02 1 C02 CONECT H03 1 C03 CONECT 1H09 1 C09 CONECT 2H09 1 C09 CONECT H10 1 C10 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H28 1 O28 END HET 368 49 HETNAM 368 (1R)-2-{[AMINO(IMINO)METHYL]AMINO}-1-{4-[(4R)-4- HETNAM 2 368 (HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL]PHENYL}ETHYL HETNAM 3 368 NICOTINATE FORMUL 368 C18 H21 N4 O5 B1 RESIDUE 371 45 CONECT O1 2 C1 C8 CONECT C1 3 O1 C10 C2 CONECT C2 3 C1 O3 C3 CONECT C3 3 C2 C9 O2 CONECT C4 3 C9 C5 H4 CONECT C5 3 C4 C6 C16 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 N1 C8 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 O5 C14 CONECT C14 3 C13 O4 C15 CONECT C15 3 C10 C14 H15 CONECT C16 4 C5 1H16 2H16 3H16 CONECT O3 2 C2 HO3 CONECT O4 2 C14 HO4 CONECT O5 2 C13 HO5 CONECT C17 4 C19 C18 1H17 2H17 CONECT C18 4 C17 N1 1H18 2H18 CONECT N1 3 C7 C18 S1 CONECT S1 4 N1 C19 O7 O6 CONECT C19 4 C17 S1 1H19 2H19 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 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT HO3 1 O3 CONECT HO4 1 O4 CONECT HO5 1 O5 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 END HET 371 45 HETNAM 371 2-(3,4-DIHYDROXYPHENYL)-8-(1,1-DIOXIDOISOTHIAZOLIDIN- HETNAM 2 371 2-YL)-3-HYDROXY-6-METHYL-4H-CHROMEN-4-ONE FORMUL 371 C19 H17 N1 O7 S1 RESIDUE 373 55 CONECT C1 3 C6 C14 C2 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 O1 C13 CONECT C13 3 C12 C16 C14 CONECT C14 3 C1 C13 H14 CONECT C16 3 C13 N17 C20 CONECT N17 3 C16 C18 HN17 CONECT C18 3 N17 C24 C19 CONECT C19 3 C18 C27 C20 CONECT C20 3 C16 C19 H20 CONECT C24 3 C18 C25 H24 CONECT C25 3 C24 C26 H25 CONECT C26 3 C25 C31 C27 CONECT C27 3 C19 C26 H27 CONECT C31 4 C26 N32 1H31 2H31 CONECT N32 3 C31 C35 C39 CONECT C35 4 N32 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C48 C38 H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 N32 C38 1H39 2H39 CONECT C48 4 C37 N50 1H48 2H48 CONECT N50 3 C48 1H50 2H50 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 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H50 1 N50 CONECT 2H50 1 N50 END HET 373 55 HETNAM 373 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL- HETNAM 2 373 2-YL)QUINOLIN-2(1H)-ONE FORMUL 373 C24 H26 N4 O1 RESIDUE 37A 49 CONECT O6 1 C9 CONECT C9 3 O6 C6 N3 CONECT C6 4 C9 C5 O2 H6 CONECT O2 2 C6 C1 CONECT C5 4 C6 C7 O3 H5 CONECT C7 4 C5 N1 1H7 2H7 CONECT N1 3 C7 C3 C21 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 1H3 2H3 CONECT O3 2 C5 C1 CONECT C1 4 O2 C3 O3 H1 CONECT N3 3 C9 C12 HN3 CONECT C12 4 N3 C13 1H12 2H12 CONECT C13 3 C12 C14 C15 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN2 1 N2 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT HN3 1 N3 CONECT 1H12 1 C12 CONECT 2H12 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- HETSYN 2 37A DICARBOXYLIC ACID 7-[(BIPHENYL-4-YLMETHYL)-AMIDE]-3- HETSYN 3 37A HYDROXYAMIDE HETNAM 37A (1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6, HETNAM 2 37A 8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE FORMUL 37A C20 H21 N3 O5 RESIDUE 37T 21 CONECT O6 1 C6 CONECT C6 3 O6 N1 C5 CONECT N1 3 C6 C2 HN1 CONECT C5 3 C6 C4 N7 CONECT N7 3 C5 C8 C13 CONECT C13 4 N7 1H13 2H13 3H13 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 1H12 2H12 3H12 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT HN1 1 N1 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H8 1 C8 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 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 380 56 CONECT C1 3 N1 N2 C2 CONECT N1 3 C1 1H1N 2H1N CONECT N2 1 C1 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 1H25 2H25 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 1H24 2H24 3H24 CONECT C20 3 C19 O3 C18 CONECT O3 2 C20 C32 CONECT C32 4 O3 1H32 2H32 3H32 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 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H3 1 C3 CONECT H7 1 C7 CONECT H4 1 C4 CONECT HA 1 N3 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H24 1 N24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H27 1 C27 CONECT H31 1 C31 CONECT H28 1 C28 CONECT H29 1 C29 CONECT H30 1 C30 CONECT H17 1 C17 CONECT H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT H18 1 C18 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 END HET 380 56 HETNAM 380 (2R)-2-({4-[AMINO(IMINO)METHYL]PHENYL}AMINO)-N-BENZYL- HETNAM 2 380 2-(3,4-DIMETHOXYPHENYL)ACETAMIDE FORMUL 380 C24 H25 N4 O3 RESIDUE 382 55 CONECT C1 4 C6 C2 1H1 2H1 CONECT C2 4 C1 N3 1H2 2H2 CONECT N3 3 C2 C4 HN3 CONECT C4 4 N3 C15 C5 H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C1 C5 1H6 2H6 CONECT C15 4 C4 F17 F18 C19 CONECT F17 1 C15 CONECT F18 1 C15 CONECT C19 4 C15 N20 1H19 2H19 CONECT N20 3 C19 C23 H20 CONECT C23 3 N20 N28 C24 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 1H34 2H34 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 C52 N49 CONECT N49 2 N48 C50 CONECT C50 3 N49 N51 H50 CONECT N51 2 C50 C52 CONECT C52 3 N48 N51 H52 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H20 1 N20 CONECT H27 1 C27 CONECT H26 1 C26 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT H52 1 C52 CONECT H50 1 C50 CONECT H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT HN3 1 N3 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- HETSYN 3 382 4-AMINE HETNAM 382 (R)-2-(2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL)-N-(2,2- HETNAM 2 382 DIFLUORO-2-(PIPERIDIN-2-YL)ETHYL)OXAZOLO[4,5-C]PYRIDIN HETNAM 3 382 -4-AMINE FORMUL 382 C22 H23 N7 O1 F2 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 1H14 2H14 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 1H16 2H16 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 1H30 2H30 CONECT O31 2 C4 C30 CONECT O32 2 C3 H32 CONECT O64 2 C1 H64 CONECT O13 2 C12 H13 CONECT H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H28 1 O28 CONECT H29 1 O29 CONECT H32 1 O32 CONECT H64 1 O64 CONECT H20 1 C20 CONECT H23 1 O23 CONECT H19 1 N19 CONECT H15 1 C15 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H13 1 O13 END HET 383 52 HETSYN 383 SB-219383 HETNAM 383 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (2,4,5, HETNAM 2 383 8-TETRAHYDROXY-7-OXA-2-AZA-BICYCLO[3.2.1]OCT-3-YL)- HETNAM 3 383 ACETIC ACID FORMUL 383 C17 H23 N3 O9 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 1H4 2H4 CONECT O5 2 C2 C7 CONECT O6 2 C2 C9 CONECT C7 4 C3 O5 1H7 2H7 CONECT O8 2 C3 C10 CONECT C9 4 C4 O6 1H9 2H9 CONECT C10 3 O8 O12 N11 CONECT N11 3 C10 C13 HN11 CONECT O12 1 C10 CONECT C13 4 N11 C15 C14 H13 CONECT C14 4 C13 C16 1H14 2H14 CONECT C15 4 C13 O18 C17 H15 CONECT C16 3 C14 C20 C19 CONECT C17 4 C15 N21 1H17 2H17 CONECT O18 2 C15 HO18 CONECT C19 3 C16 C22 H19 CONECT C20 3 C16 C23 H20 CONECT N21 3 C17 C25 S24 CONECT C22 3 C19 C26 H22 CONECT C23 3 C20 C26 H23 CONECT S24 4 N21 O29 O28 C27 CONECT C25 4 N21 C30 1H25 2H25 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 1H34 2H34 3H34 CONECT C35 4 C30 1H35 2H35 3H35 CONECT C36 4 O31 C39 1H36 2H36 CONECT C37 3 C32 O41 C40 CONECT C38 3 C33 C40 H38 CONECT C39 3 C36 C43 N42 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 1H45 2H45 CONECT C46 3 N42 S47 C48 CONECT S47 2 C43 C46 CONECT C48 4 C46 1H48 2H48 3H48 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN11 1 N11 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HO18 1 O18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 3H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H43 1 C43 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 3H48 1 C48 END HET 385 89 HETNAM 385 (3R,3AS,6AR)-HEXAHYDROFURO[2,3-B]FURAN-3-YL [(1S,2R)- HETNAM 2 385 3-[(1,3-BENZODIOXOL-5-YLSULFONYL)(ISOBUTYL)AMINO]-2- HETNAM 3 385 HYDROXY-1-{4-[(2-METHYL-1,3-THIAZOL-4-YL)METHOXY] HETNAM 4 385 BENZYL}PROPYL]CARBAMATE FORMUL 385 C33 H41 N3 O10 S2 RESIDUE 388 36 CONECT C1 4 C2 N10 1H1 2H1 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 C6 F9 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 C14 CL1 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 1H21 2H21 CONECT C22 3 C21 O24 O23 CONECT O24 1 C22 CONECT O23 2 C22 HO23 CONECT 1H1 1 C1 CONECT 2H1 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 1H21 1 C21 CONECT 2H21 1 C21 CONECT HO23 1 O23 END HET 388 36 HETSYN 388 IDD388 HETNAM 388 (2-{[(4-BROMO-2-FLUOROBENZYL)AMINO]CARBONYL}-5- HETNAM 2 388 CHLOROPHENOXY)ACETIC ACID FORMUL 388 C16 H12 N1 O4 F1 CL1 BR1 RESIDUE 391 45 CONECT C36 3 C31 C35 H36 CONECT C35 3 C36 O39 C34 CONECT O39 2 C35 C38 CONECT C38 4 O39 O37 1H38 2H38 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 C24 N22 CONECT N22 2 C23 C21 CONECT C24 3 C23 C25 H24 CONECT C25 3 C24 C27 N26 CONECT C27 4 C25 1H27 2H27 3H27 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 1H38 1 C38 CONECT 2H38 1 C38 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 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) HETNAM 2 391 PHENOXY]-6-METHYLPYRIMIDINE FORMUL 391 C21 H16 N4 O4 RESIDUE 393 38 CONECT C1 3 N2 C25 C5 CONECT N2 3 C1 O3 O4 CONECT O3 1 N2 CONECT O4 1 N2 CONECT C5 3 C1 C6 H5 CONECT C6 3 C5 C23 C7 CONECT C7 4 C6 N8 1H7 2H7 CONECT N8 3 C7 C9 HN8 CONECT C9 3 N8 O22 C10 CONECT C10 3 C9 C11 C16 CONECT C11 3 C10 C12 H11 CONECT C12 3 C11 C13 H12 CONECT C13 3 C12 C15 CL1 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 1H18 2H18 CONECT C19 3 C18 O21 O20 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 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) HETNAM 2 393 ACETIC ACID FORMUL 393 C16 H13 N2 O6 CL1 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 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 2HO2 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 7HO2 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT 2HO2 1 O22 CONECT 7HO2 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, HETNAM 2 394 8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 394 C23 H26 N1 O4 F1 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 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 C18 C19 CONECT C17 3 C8 C12 C16 CONECT C18 4 C16 1H18 2H18 3H18 CONECT C19 4 C16 1H19 2H19 3H19 CONECT C20 4 C13 1H20 2H20 3H20 CONECT C21 4 C13 1H21 2H21 3H21 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 2HO2 CONECT O23 1 C23 CONECT O71 1 C7 CONECT O72 2 C7 7HO2 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 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT H22 1 C22 CONECT HN6 1 N6 CONECT 2HO2 1 O22 CONECT 7HO2 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, HETNAM 2 395 8,-TETRAHYDRO-NAPHTALEN-2-YL)-ACETYLAMINO]-BENZOIC ACID FORMUL 395 C23 H26 N1 O4 F1 RESIDUE 397 27 CONECT C1 3 C6 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 O10 CONECT C4 3 C3 C12 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 O23 CONECT O10 2 C3 C11 CONECT C11 3 O10 C13 C12 CONECT C12 3 C4 C11 H12 CONECT C13 3 C11 C18 C14 CONECT C14 3 C13 C15 H14 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 O24 C17 CONECT C17 3 C16 C18 H17 CONECT C18 3 C13 C17 H18 CONECT O23 2 C6 H23 CONECT O24 2 C16 H24 CONECT H24 1 O24 CONECT H17 1 C17 CONECT H18 1 C18 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H5 1 C5 CONECT H23 1 O23 CONECT H1 1 C1 CONECT H2 1 C2 END HET 397 27 HETNAM 397 2-(4-HYDROXY-PHENYL)BENZOFURAN-5-OL FORMUL 397 C14 H10 O3 RESIDUE 39A 22 CONECT N6 31HN6 2HN6 C6 CONECT C6 3 N6 N1 C5 CONECT C5 3 C6 C4 N7 CONECT N7 2 C5 C8 CONECT C4 3 C5 N3 N9 CONECT N9 3 C4 C8 C9M CONECT C8 3 N7 N9 H8 CONECT C9M 4 N9 1H9M 2H9M 3H9M CONECT N3 3 C4 C2 C3M CONECT C3M 4 N3 1H3M 2H3M 3H3M CONECT C2 3 N3 N1 H2 CONECT N1 2 C6 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT 1H9M 1 C9M CONECT 2H9M 1 C9M CONECT 3H9M 1 C9M CONECT 1H3M 1 C3M CONECT 2H3M 1 C3M CONECT 3H3M 1 C3M 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 1H2' 2H2' CONECT N4' 3 C4 1H4' 2H4' CONECT C6' 4 C6 1H6' 2H6' 3H6' CONECT C5' 4 C5 C1C 1H5' 2H5' CONECT C1C 5 C5' C2C B4 B5 B6 CONECT C2C 5 C1C B6 B7 B8 H2C CONECT B4 4 C1C B5 B10 HB4 CONECT B5 6 C1C B4 B6 B10 B11 HB5 CONECT B6 6 C1C C2C B5 B7 B11 HB6 CONECT B7 6 C2C B6 B8 B11 B12 HB7 CONECT B8 5 C2C B7 B12 HB9 HB8 CONECT B9 4 B10 B12 HB9 HB9A CONECT B10 6 B4 B5 B9 B11 B12 HB10 CONECT B11 6 B5 B6 B7 B10 B12 HB11 CONECT B12 6 B7 B8 B9 B10 B11 HB12 CONECT 1H2' 1 N2' CONECT 2H2' 1 N2' CONECT 1H4' 1 N4' CONECT 2H4' 1 N4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 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) HETNAM 2 39B METHYL)-6-METHYLPYRIMIDINE FORMUL 39B C8 H20 N4 B9 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 1H2' 2HA CONECT N4' 3 C4 1HA 2HB CONECT C6' 4 C6 1HC 2HD 3HE CONECT C5' 4 C5 C1C 1HB 2HC CONECT C1C 5 C5' C2C B4 B5 B6 CONECT C2C 5 C1C B6 B7 B8 H2C CONECT B4 4 C1C B5 B10 HB4 CONECT B5 6 C1C B4 B6 B10 B11 HB5 CONECT B6 6 C1C C2C B5 B7 B11 HB6 CONECT B7 6 C2C B6 B8 B11 B12 HB7 CONECT B8 5 C2C B7 B12 HB9 HB8 CONECT B9 4 B10 B12 HB9 HB9A CONECT B10 6 B4 B5 B9 B11 B12 HB10 CONECT B11 6 B5 B6 B7 B10 B12 HB11 CONECT B12 6 B7 B8 B9 B10 B11 HB12 CONECT 1H2' 1 N2' CONECT 2HA 1 N2' CONECT 1HA 1 N4' CONECT 2HB 1 N4' CONECT 1HB 1 C5' CONECT 2HC 1 C5' CONECT 1HC 1 C6' CONECT 2HD 1 C6' CONECT 3HE 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) HETNAM 2 39E METHYL)-6-METHYLPYRIMIDINE FORMUL 39E C8 H20 N4 B9 RESIDUE 39Z 30 CONECT C3 3 N1 C5 O4 CONECT C5 3 C3 C7 C19 CONECT C6 3 C11 N1 C7 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 1H20 2H20 3H20 CONECT C21 3 C19 N22 C26 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 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- HETNAM 2 39Z ONE FORMUL 39Z C14 H12 N2 O2 RESIDUE 3A3 38 CONECT O24 2 H24 C11 CONECT C11 3 O24 O14 C19 CONECT O14 1 C11 CONECT C19 4 C11 O17 1H19 2H19 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 1H20 2H20 CONECT C12 3 C20 O25 O13 CONECT O25 2 C12 H25 CONECT O13 1 C12 CONECT H24 1 O24 CONECT 1H19 1 C19 CONECT 2H19 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 1H20 1 C20 CONECT 2H20 1 C20 CONECT H25 1 O25 END HET 3A3 38 HETNAM 3A3 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)} HETNAM 2 3A3 DIACETIC ACID FORMUL 3A3 C17 H13 N1 O7 RESIDUE 3AA 75 CONECT AP 4AO1 AO2 AO5* O3 CONECT AO1 2AP HA1 CONECT AO2 1AP CONECT AO5* 2AP AC5* CONECT AC5* 4AO5* AC4* 1H5* 2H5* CONECT AC4* 4AC5* AO4* AC3* 4H* CONECT AO4* 2AC4* AC1* CONECT AC1* 4AO4* AN9 AC2* 1H* CONECT AN9 3AC1* AC4 AC8 CONECT AC4 3AN9 AN3 AC5 CONECT AN3 2AC4 AC2 CONECT AC2 3AN3 AN1 H2 CONECT AN1 2AC2 AC6 CONECT AC6 3AN1 AN6 AC5 CONECT AN6 3AC6 1HN6 2HN6 CONECT AC5 3AC4 AC6 AN7 CONECT AN7 2AC5 AC8 CONECT AC8 3AN9 AN7 H8 CONECT AC2* 4AC1* AO2* AC3* 2H* CONECT AO2* 2AC2* AP2* CONECT AP2* 4AO2* AOP1 AOP2 AOP3 CONECT AOP1 1AP2* CONECT AOP2 2AP2* H0P2 CONECT AOP3 2AP2* H0P3 CONECT AC3* 4AC4* AC2* AO3* 3H* CONECT AO3* 2AC3* HA3* CONECT O3 2AP NP CONECT NP 4 O3 NO1 NO2 NO5* CONECT NO1 1NP CONECT NO2 2NP HN1 CONECT NO5* 2NP NC5* CONECT NC5* 4NO5* NC4* H15* H25* CONECT NC4* 4NC5* NO4* NC3* HC4* CONECT NO4* 2NC4* NC1* CONECT NC3* 4NC4* NO3* NC2* H3* CONECT NO3* 2NC3* HO3* CONECT NC2* 4NC3* NO2* NC1* H2* CONECT NO2* 2NC2* HO2* CONECT NC1* 4NO4* NC2* NN1 H1* CONECT NN1 3NC1* NC2 NC6 CONECT NC2 3NN1 NC3 HC2 CONECT NC4 3NC5 NC3 HC4 CONECT NC5 3NC4 NC6 HC5 CONECT NC6 3NN1 NC5 HC6 CONECT NC3 3NC2 NC4 NN7 CONECT NN7 3NC3 1HN7 2HN7 CONECT 1HN6 1AN6 CONECT 2HN6 1AN6 CONECT H2 1AC2 CONECT H8 1AC8 CONECT 1H* 1AC1* CONECT 2H* 1AC2* CONECT 3H* 1AC3* CONECT 4H* 1AC4* CONECT HA3* 1AO3* CONECT H0P3 1AOP3 CONECT H0P2 1AOP2 CONECT 1H5* 1AC5* CONECT 2H5* 1AC5* CONECT HA1 1AO1 CONECT HN1 1NO2 CONECT H15* 1NC5* CONECT H25* 1NC5* CONECT HC4* 1NC4* CONECT H3* 1NC3* CONECT H2* 1NC2* CONECT H1* 1NC1* CONECT HO2* 1NO2* CONECT HO3* 1NO3* CONECT HC2 1NC2 CONECT HC4 1NC4 CONECT HC5 1NC5 CONECT HC6 1NC6 CONECT 1HN7 1NN7 CONECT 2HN7 1NN7 END HET 3AA 75 HETSYN 3AA ADENOSINE 5'-(TRIHYDROGEN DIPHOSPHATE) 2'-(DIHYDROGEN HETSYN 2 3AA PHOSPHATE)ESTER WITH 3-(AMINO)-1-BETA-D- HETSYN 3 3AA RIBOFURANOSYLPYRIDINIUM INNER SALT HETNAM 3AA 3-AMINOPYRIDINE-ADENINE DINUCLEOTIDE PHOSPHATE FORMUL 3AA C20 H29 N7 O16 P3 RESIDUE 3AC 37 CONECT O11 2 C11 C21 CONECT C11 3 O11 C12 C16 CONECT C12 3 C11 C13 I12 CONECT I12 1 C12 CONECT C13 3 C12 N14 O13 CONECT O13 1 C13 CONECT N14 3 C13 C15 H14 CONECT C15 3 N14 C16 C51 CONECT C51 4 C15 1H51 2H51 3H51 CONECT C16 3 C11 C15 C61 CONECT C61 4 C16 C62 1H61 2H61 CONECT C62 4 C61 1H62 2H62 3H62 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 C27 C26 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 1H62 1 C62 CONECT 2H62 1 C62 CONECT 3H62 1 C62 CONECT 1H61 1 C61 CONECT 2H61 1 C61 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 3H51 1 C51 CONECT H14 1 N14 CONECT H22 1 C22 CONECT H23 1 C23 CONECT H24 1 C24 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H26 1 C26 END HET 3AC 37 HETNAM 3AC (2E)-3-{3-[(5-ETHYL-3-IODO-6-METHYL-2-OXO-1,2- HETNAM 2 3AC DIHYDROPYRIDIN-4-YL)OXY]PHENYL}ACRYLONITRILE FORMUL 3AC C17 H15 N2 O2 I1 RESIDUE 3AD 31 CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* 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 1HN6 2HN6 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 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H2* 1 C2* CONECT *HO2 1 O2* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 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 N6 1H4 C5 CONECT C5 4 C4 3H4 2H4 H44 CONECT N6 3 C4 C7 H45 CONECT C7 4 N6 N8 C9 H7 CONECT N8 3 C7 H47 H46 CONECT C9 3 C7 C10 C12 CONECT C12 3 C9 C13 H50 CONECT C13 3 C12 C14 1H5 CONECT C10 3 C9 H48 C11 CONECT C11 3 C10 H49 C14 CONECT C14 3 C13 C11 C15 CONECT C15 3 C14 C16 O18 CONECT O18 2 C15 C19 CONECT C16 3 C15 2H5 C17 CONECT C17 3 C16 3H5 C19 CONECT C19 3 O18 C17 C20 CONECT C20 3 C19 C23 C21 CONECT C23 3 C20 H56 C24 CONECT C24 3 C23 H57 C25 CONECT C21 3 C20 C22 H54 CONECT C22 3 C21 C25 H55 CONECT C25 3 C24 C22 C26 CONECT C26 4 C25 N28 N27 H26 CONECT N27 3 C26 H59 H58 CONECT N28 3 C26 H60 C29 CONECT C29 4 N28 1H6 C30 C31 CONECT C30 4 C29 3H6 2H6 H64 CONECT C31 4 C29 H66 H65 C32 CONECT C32 4 C31 H68 H67 C33 CONECT C33 4 C32 1H7 H69 H70 CONECT H47 1 N8 CONECT H46 1 N8 CONECT H45 1 N6 CONECT 1H4 1 C4 CONECT 3H4 1 C5 CONECT 2H4 1 C5 CONECT H44 1 C5 CONECT H40 1 C3 CONECT H39 1 C3 CONECT H37 1 C2 CONECT H38 1 C2 CONECT H34 1 C1 CONECT H35 1 C1 CONECT H36 1 C1 CONECT H48 1 C10 CONECT H49 1 C11 CONECT 1H5 1 C13 CONECT H50 1 C12 CONECT 2H5 1 C16 CONECT 3H5 1 C17 CONECT H56 1 C23 CONECT H57 1 C24 CONECT H55 1 C22 CONECT H54 1 C21 CONECT H60 1 N28 CONECT 1H6 1 C29 CONECT 3H6 1 C30 CONECT 2H6 1 C30 CONECT H64 1 C30 CONECT H66 1 C31 CONECT H65 1 C31 CONECT H68 1 C32 CONECT H67 1 C32 CONECT 1H7 1 C33 CONECT H69 1 C33 CONECT H70 1 C33 CONECT H59 1 N27 CONECT H58 1 N27 CONECT H7 1 C7 CONECT H26 1 C26 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 1HC1 2HC1 3HC1 CONECT C2 3 C1 C3 C4 CONECT C3 4 C2 1HC3 2HC3 3HC3 CONECT C4 3 C2 C5 HC4 CONECT O1 1 P1 CONECT C5 4 C4 C6 1HC5 2HC5 CONECT C6 4 C5 N1 1HC6 2HC6 CONECT N1 3 C6 C7 C9 CONECT C7 4 N1 C8 1HC7 2HC7 CONECT C8 4 C7 O2 1HC8 2HC8 CONECT C9 4 N1 1HC9 2HC9 3HC9 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 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT 3HC1 1 C1 CONECT 1HC3 1 C3 CONECT 2HC3 1 C3 CONECT 3HC3 1 C3 CONECT HC4 1 C4 CONECT 1HC5 1 C5 CONECT 2HC5 1 C5 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT 1HC9 1 C9 CONECT 2HC9 1 C9 CONECT 3HC9 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- HETNAM 2 3AG DIPHOSPHATE FORMUL 3AG C9 H18 N1 O7 P2 3- RESIDUE 3AH 28 CONECT N 3 CA H HN2 CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 1HN3 2HN3 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HN1 1 N1 CONECT 1HN3 1 N3A CONECT 2HN3 1 N3A END HET 3AH 28 HETNAM 3AH [HISTIDIN-1-YL-4H-[1,2,4]TRIAZOL-5-YL]-AMINE FORMUL 3AH C8 H11 N7 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 1HN1 2HN1 CONECT O2 1 C2 CONECT H4 1 C4 CONECT HN7 1 N7 CONECT HN9 1 N9 CONECT HN3 1 N3 CONECT 1HN1 1 N1 CONECT 2HN1 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 3AN 43 CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PB 3HOB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 2 PA 1HOA CONECT O2A 1 PA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 4HC* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* N3* C2* 3HC* CONECT N3* 3 C3* 1H3* 2H3* CONECT C2* 4 C3* O2* C1* 2HC* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N9 1HC* CONECT N9 3 C1* C8 C4 CONECT C8 3 N9 N7 8HC CONECT N7 2 C8 C5 CONECT C5 3 N7 C6 C4 CONECT C6 3 C5 N6 N1 CONECT N6 3 C6 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 2HC CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 4HC* 1 C4* CONECT 3HC* 1 C3* CONECT 1HC* 1 C1* CONECT 1H3* 1 N3* CONECT 2H3* 1 N3* CONECT 2HC* 1 C2* CONECT 2HO* 1 O2* CONECT 8HC 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 2HC 1 C2 CONECT 1HOA 1 O1A CONECT 2HOB 1 O2B CONECT 3HOB 1 O3B END HET 3AN 43 HETNAM 3AN 3'-DEOXY 3'-AMINO ADENOSINE-5'-DIPHOSPHATE FORMUL 3AN C10 H16 N6 O9 P2 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 1HN3 2HN3 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 3AP 14 HETNAM 3AP 3-AMINOPYRIDINE FORMUL 3AP C5 H7 N2 1+ RESIDUE 3AR 36 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 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HE CONECT CZ 3 NE NH1 NH2 CONECT NH1 3 CZ 1HH1 C1 CONECT NH2 3 CZ 1HH2 2HH2 CONECT C1 4 NH1 1H1 2H1 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 3H3 CONECT OXT 2 C HXT CONECT H 1 N CONECT HN2 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HE 1 NE CONECT 1HH1 1 NH1 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1HH2 1 NH2 CONECT 2HH2 1 NH2 CONECT HXT 1 OXT END HET 3AR 36 HETNAM 3AR N-OMEGA-PROPYL-L-ARGININE FORMUL 3AR C9 H21 N4 O2 1+ RESIDUE 3AT 46 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT C2* 4 C3* O2* C1* 1H2* 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 1HN6 2HN6 CONECT N1 2 C6 C2 CONECT C2 3 N1 N3 H2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H8 1 C8 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT HO2* 1 O2* CONECT 2HOA 1 O2A CONECT 2HOB 1 O2B CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G END HET 3AT 46 HETSYN 3AT CORDYCEPIN TRIPHOSPHATE HETNAM 3AT 3'-DEOXYADENOSINE-5'-TRIPHOSPHATE FORMUL 3AT C10 H16 N5 O12 P3 RESIDUE 3AY 16 CONECT NAA 3 C6 1HAA 2HAA 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 1HAH 2HAH CONECT N3 2 C2 C4 CONECT C4 3 C5 N3 NAI CONECT NAI 3 C4 1HAI 2HAI CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT H5 1 C5 CONECT 1HAH 1 NAH CONECT 2HAH 1 NAH CONECT 1HAI 1 NAI CONECT 2HAI 1 NAI END HET 3AY 16 HETNAM 3AY PYRIMIDINE-2,4,6-TRIAMINE FORMUL 3AY C4 H7 N5 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 1H6C 2H6C 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 1HAC 2HAC CONECT N 3 CA 1HN 2HN 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 H8A 1 C8A CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT HB 1 CB CONECT H9 1 C9 CONECT 1HAC 1 CA CONECT 2HAC 1 CA CONECT H16 1 O16 CONECT 1HN 1 N CONECT 2HN 1 N 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 3BB 13 CONECT BR1 1 C2 CONECT C1 3 C2 1H1 2H1 CONECT C2 3BR1 C1 C3 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 O5 1H4 2H4 CONECT O5 2 C4 HO5 CONECT HO5 1 O5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET 3BB 13 HETSYN 3BB 3-BROMO-3-BUTEN-1-OL HETNAM 3BB 3-BROMOBUT-3-EN-1-OL FORMUL 3BB C4 H7 O1 BR1 RESIDUE 3BC 52 CONECT C1 3 N8 O2 O3 CONECT O2 1 C1 CONECT O3 2 C1 C4 CONECT C4 4 O3 C5 C6 C7 CONECT C5 1 C4 CONECT C6 1 C4 CONECT C7 1 C4 CONECT N8 2 C1 C9 CONECT C9 3 N8 C14 C10 CONECT C10 4 C9 C11 C12 C13 CONECT C11 1 C10 CONECT C12 1 C10 CONECT C13 1 C10 CONECT C14 3 C9 N16 O15 CONECT O15 1 C14 CONECT N16 3 C14 C17 C18 CONECT C17 2 N16 C20 CONECT C18 3 N16 C24 C19 CONECT C19 3 C18 C20 C21 CONECT C20 3 C17 C19 C21 CONECT C21 4 C19 C20 C22 C23 CONECT C22 1 C21 CONECT C23 1 C21 CONECT C24 3 C18 N26 O25 CONECT O25 1 C24 CONECT N26 2 C24 C27 CONECT C27 3 N26 C33 C28 CONECT C28 2 C27 C29 CONECT C29 3 C28 C30 C31 CONECT C30 2 C29 C31 CONECT C31 2 C29 C30 CONECT O32 1 C33 CONECT C33 3 C27 O32 C39 CONECT O34 1 C39 CONECT N35 2 C36 C39 CONECT C36 2 N35 C37 CONECT C37 3 C36 N40 O38 CONECT O38 1 C37 CONECT C39 3 C33 O34 N35 CONECT N40 2 C37 C41 CONECT C41 3 N40 C48 C42 CONECT C42 3 C41 C44 C43 CONECT C43 2 C42 C45 CONECT C44 2 C42 C46 CONECT C45 2 C43 C47 CONECT C46 2 C44 C47 CONECT C47 2 C45 C46 CONECT C48 3 C41 N50 O49 CONECT O49 1 C48 CONECT N50 3 C48 C51 C52 CONECT C51 1 N50 CONECT C52 1 N50 END HET 3BC 52 HETSYN 3BC N-(R-CARBOXY-ETHYL)-ALPHA-(S)-(2-PHENYLETHYL)GLYCYL-L- HETSYN 2 3BC ARGININE-N-PHENYLAMIDE HETNAM 3BC TERT-BUTYL [(1S)-1-({(1R,2S,5S)-2-[(3S,10S)-3- HETNAM 2 3BC (CYCLOPROPYLMETHYL)-12-METHYL-4,5,8,11-TETRAOXO-10- HETNAM 3 3BC PHENYL-2,6,9,12-TETRAAZATRIDECAN-1-OYL]-6,6-DIMETHYL- HETNAM 4 3BC 3-AZABICYCLO[3.1.0]HEX-3-YL}CARBONYL)-2,2- HETNAM 5 3BC DIMETHYLPROPYL]CARBAMATE FORMUL 3BC C38 N6 O8 RESIDUE 3BN 71 CONECT C1 4 C2 1H1 2H1 C3 CONECT C2 4 C1 N1 H2 C3 CONECT C3 4 C1 C2 1H3 2H3 CONECT N1 3 C2 C4 HN1 CONECT C4 4 N1 C5 1H4 2H4 CONECT C5 4 C4 O3 H5 C6 CONECT C6 4 C5 H6 N2 C8 CONECT N2 3 C6 HN2 C7 CONECT C7 3 N2 O2 C9 CONECT O2 1 C7 CONECT O3 2 C5 HO3 CONECT C8 4 C6 1H8 2H8 C29 CONECT C9 3 C7 C14 C10 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 1H16 2H16 3H16 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 O5 O6 C23 CONECT C23 4 S1 1H23 2H23 3H23 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 HO3 1 O3 CONECT H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H6 1 C6 CONECT HN2 1 N2 CONECT H14 1 C14 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H24 1 C24 END HET 3BN 71 HETNAM 3BN 3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2- HETNAM 2 3BN HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE FORMUL 3BN C29 H33 N3 O5 S1 RESIDUE 3BP 78 CONECT C15 3 C5 O1 N17 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C2 1H20 2H20 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 1H32 2H32 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 N3 O2 CONECT O2 1 C2 CONECT N3 3 C2 1HN3 2HN3 CONECT C1 4 C5 C7 1H1 2H1 CONECT N4 3 S1 C5 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT S1 4 N4 C9 O4 O3 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 1H9 2H9 CONECT C8 4 C9 1H8 2H8 3H8 CONECT N2 3 C26 1HN2 2HN2 CONECT C11 3 C6 C7 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 C29 C10 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN4 1 N4 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H11 1 C11 CONECT H27 1 C27 CONECT H14 1 C14 CONECT H29 1 C29 CONECT H12 1 C12 CONECT H10 1 C10 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H1 1 C17 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 3BP 78 HETNAM 3BP 2-(3-BIPHENYL-4-YL-2-ETHANESULFONYLAMINO- HETNAM 2 3BP PROPIONYLAMINO)-PENTANEDIOIC ACID 5-AMIDE 1-(4- HETNAM 3 3BP CARBAMIMIDOYL-BENZYLAMIDE) FORMUL 3BP C30 H36 N6 O5 S1 RESIDUE 3BR 11 CONECT BR1 1 C1 CONECT C1 4BR1 C2 1H1 2H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 1H3 2H3 3H3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 END HET 3BR 11 HETNAM 3BR 1-BROMOPROPANE FORMUL 3BR C3 H7 BR1 RESIDUE 3BT 36 CONECT CA 4 CB S 1HCA 2HCA CONECT CB 4 CA C1 1HCB 2HCB CONECT N1 3 C 1HN1 2HN1 CONECT N2 2 C 1HN2 CONECT C 3 N1 N2 S CONECT S 2 CA C CONECT C3 3 C2 C4 CD CONECT C2 3 C3 C1 1H2 CONECT C1 3 CB C2 C6 CONECT C6 3 C1 C5 1H6 CONECT C5 3 C6 C4 1H5 CONECT C4 3 C3 C5 1H4 CONECT CC 4 CD S' 1HCC 2HCC CONECT CD 4 C3 CC 1HCD 2HCD CONECT N1' 3 C' 1H1' 2H1' CONECT N2' 2 C' 'HN2 CONECT C' 3 N1' N2' S' CONECT S' 2 CC C' CONECT 'HN2 1 N2' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1H2 1 C2 CONECT 1H4 1 C4 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 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 3C3 35 CONECT N16 3 C8 1H16 2H16 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 1H18 2H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 1H20 2H20 3H20 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 1H17 2H17 CONECT 1H16 1 N16 CONECT 2H16 1 N16 CONECT H10 1 N10 CONECT H12 1 N12 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H13 1 N13 CONECT H11 1 N11 CONECT 1H17 1 N17 CONECT 2H17 1 N17 END HET 3C3 35 HETNAM 3C3 4,4'-(1-PROPYL-1H-1,2,4-TRIAZOLE-3,5-DIYL)BIS(2,5- HETNAM 2 3C3 DIHYDRO-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 1HG 2HG 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 1HG 1 CG CONECT 2HG 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 O3 CL1 RESIDUE 3CA 26 CONECT O1 1 C9 CONECT C9 3 O1 O91 C8 CONECT O91 2 C9 H91 CONECT C8 3 C9 C7 C10 CONECT C10 3 C8 C11 O10 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 C5 CL CONECT CL 1 C4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C1 CL1 CONECT CL1 1 C6 CONECT C1 3 C2 C6 H1 CONECT H91 1 O91 CONECT H7 1 C7 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H10 1 O10 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H5 1 C5 END HET 3CA 26 HETNAM 3CA 2',4'-DICHLORO-4-HYDROXY-1,1'-BIPHENYL-3-CARBOXYLIC HETNAM 2 3CA ACID FORMUL 3CA C13 H8 O3 CL2 RESIDUE 3CB 78 CONECT C15 3 C5 O1 N17 CONECT O1 1 C15 CONECT N17 3 C15 C18 H17 CONECT C18 4 N17 C19 C28 H18 CONECT C19 4 C18 C20 1H19 2H19 CONECT C20 4 C19 C2 1H20 2H20 CONECT C28 3 C18 O30 N31 CONECT O30 1 C28 CONECT N31 3 C28 C32 H31 CONECT C32 4 N31 C25 1H32 2H32 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 1HN5 2HN5 CONECT N3 2 C2 HN3 CONECT C1 4 C4 C3 C5 H1 CONECT C4 4 C1 C6 1H4 2H4 CONECT N4 3 C5 S1 HN4 CONECT C5 4 C15 C1 N4 H5 CONECT C3 4 C1 1H3 2H3 3H3 CONECT S1 4 N4 O4 O3 C9 CONECT O4 1 S1 CONECT O3 1 S1 CONECT C9 4 S1 C8 1H9 2H9 CONECT C6 4 C4 1H6 2H6 3H6 CONECT C8 3 C9 C13 C7 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 1HN2 2HN2 CONECT C14 3 C12 O2 O5 CONECT O2 2 C14 HO2 CONECT O5 1 C14 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H1 1 C1 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H5 1 C5 CONECT HN4 1 N4 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H13 1 C13 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H7 1 C7 CONECT HO2 1 O2 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1HN5 1 N5 CONECT 2HN5 1 N5 CONECT HN3 1 N3 CONECT H31 1 N31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H2 1 C17 CONECT H16 1 C16 CONECT HN1 1 N1 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 3CB 78 HETSYN 3CB 3-({1-[3-CARBAMIMIDOYL-1-(4-CARBAMIMIDOYL- HETSYN 2 3CB BENZYLCARBAMOYL)-PROPYLCARBAMOYL]-2-METHYL- HETSYN 3 3CB BUTYLSULFAMOYL}-METHYL)-BENZOIC ACID HETNAM 3CB N-[(3-CARBOXYBENZYL)SULFONYL]ISOLEUCYL-N~1~-{4- HETNAM 2 3CB [AMINO(IMINO)METHYL]BENZYL}-5-IMINOORNITHINAMIDE FORMUL 3CB C27 H37 N7 O6 S1 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 HC2 1 C2 CONECT HC4 1 C4 CONECT HC5 1 C5 CONECT HC6 1 C6 CONECT HO 1 OH END HET 3CH 13 HETNAM 3CH 3-CHLOROPHENOL FORMUL 3CH C6 H5 O1 CL1 RESIDUE 3CL 12 CONECT O1 2 C2 HO1 CONECT C2 4 O1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 CL5 1H4 2H4 CONECT CL5 1 C4 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 1 C4 END HET 3CL 12 HETNAM 3CL 3-CHLOROPROPANOL FORMUL 3CL C3 H7 O1 CL1 RESIDUE 3CM 70 CONECT C1 4 O5 H1 O1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT C3 4 C2 H3 O3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT C5 4 C4 C6 H5 O5 CONECT C6 4 C5 O6 1H6 2H6 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 H10 O10 O50 CONECT C20 4 C10 C30 H20 O20 CONECT C30 4 C20 C40 H30 O30 CONECT C40 4 O1 C30 H40 C50 CONECT C50 4 C40 O50 H50 C60 CONECT C60 4 C50 1H60 2H60 O60 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 1H11 2H11 C21 CONECT C21 4 C11 1H21 2H21 C31 CONECT C31 4 C21 1H31 2H31 C12 CONECT C12 4 C31 H12 C22 C62 CONECT C22 4 C12 H6 C32 H22 CONECT C32 4 C22 H7 C42 H32 CONECT C42 4 C32 1H42 2H42 C52 CONECT C52 4 C42 H8 C62 H52 CONECT C62 4 C12 C52 H9 H62 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H12 1 C12 CONECT H6 1 C22 CONECT H7 1 C32 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT H8 1 C52 CONECT H9 1 C62 CONECT H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 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 CYCLOHEXYL-PROPYL-BETA-D-MALTOSE HETNAM 3CM 3-CYCLOHEXYLPROPYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D- HETNAM 2 3CM GLUCOPYRANOSIDE FORMUL 3CM C21 H38 O11 RESIDUE 3CN 12 CONECT CA 31HA 2HA CB CONECT CB 4 CA CC 1HB 2HB CONECT CC 4 CB ND 1HC 2HC CONECT ND 3 CC 1HND 2HND CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HC 1 CC CONECT 2HC 1 CC CONECT 1HND 1 ND CONECT 2HND 1 ND END HET 3CN 12 HETNAM 3CN 3-AMINOPROPYL FORMUL 3CN C3 H8 N1 RESIDUE 3CO 1 CONECT CO 0 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 1H6 2H6 CONECT C1' 4 N9 C2' O4' H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' 2HO' 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' 1H5' 2H5' 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 1HB 2HB CONECT CPA 4 CPB CP7 CP9 CP8 CONECT CP7 4 CPA OP3 CP6 HP7 CONECT CP9 4 CPA 1HP9 2HP9 3HP9 CONECT CP8 4 CPA 1HP8 2HP8 3HP8 CONECT OP3 2 CP7 3HOP CONECT CP6 3 CP7 OP2 NP2 CONECT OP2 1 CP6 CONECT NP2 3 CP6 CP5 HN2 CONECT CP5 4 NP2 CP4 1HP5 2HP5 CONECT CP4 4 CP5 CP3 1HP4 2HP4 CONECT CP3 3 CP4 OP1 NP1 CONECT OP1 1 CP3 CONECT NP1 3 CP3 CP2 HN1 CONECT CP2 4 NP1 CP1 1HP2 2HP2 CONECT CP1 4 CP2 S 1HP1 2HP1 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 1HS1 2HS1 CONECT CS2 4 CS1 CS3 1HS2 2HS2 CONECT CS3 4 CS2 CS4 1HS3 2HS3 CONECT CS4 3 CS3 OS4 OS5 CONECT OS4 1 CS4 CONECT OS5 2 CS4 5HOS CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1H6 1 N6 CONECT 2H6 1 N6 CONECT H1' 1 C1' CONECT H2' 1 C2' CONECT 2HO' 1 O2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H12 1 O12 CONECT H22 1 O22 CONECT 1HB 1 CPB CONECT 2HB 1 CPB CONECT HP7 1 CP7 CONECT 1HP9 1 CP9 CONECT 2HP9 1 CP9 CONECT 3HP9 1 CP9 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 CONECT 3HOP 1 OP3 CONECT HN2 1 NP2 CONECT 1HP5 1 CP5 CONECT 2HP5 1 CP5 CONECT 1HP4 1 CP4 CONECT 2HP4 1 CP4 CONECT HN1 1 NP1 CONECT 1HP2 1 CP2 CONECT 2HP2 1 CP2 CONECT 1HP1 1 CP1 CONECT 2HP1 1 CP1 CONECT H32 1 O32 CONECT H33 1 O33 CONECT 1HS1 1 CS1 CONECT 2HS1 1 CS1 CONECT 1HS2 1 CS2 CONECT 2HS2 1 CS2 CONECT 1HS3 1 CS3 CONECT 2HS3 1 CS3 CONECT 5HOS 1 OS5 END HET 3CP 96 HETNAM 3CP 3-CARBOXYPROPYL-COENZYME A FORMUL 3CP C25 H42 N7 O18 P3 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 1H7 2H7 CONECT S1 2 C7 C8 CONECT C8 4 S1 C9 1H8 2H8 CONECT C9 3 C8 C10 O1 CONECT C10 4 C9 N1 H10 C11 CONECT O1 1 C9 CONECT N1 3 C10 C13 HN1 CONECT C11 4 C10 1H11 2H11 C12 CONECT C12 3 C11 O2 O3 CONECT O2 1 C12 CONECT O3 2 C12 HO3 CONECT C13 3 N1 C14 O4 CONECT O4 1 C13 CONECT C21 3 N2 C20 C16 CONECT N2 3 C21 C25 C14 CONECT C14 4 C13 N2 C15 H14 CONECT C15 4 C14 C16 1H15 2H15 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 1H22 2H22 C23 CONECT C23 4 C22 C24 1H23 2H23 CONECT C24 4 C23 N3 H24 C25 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 C28 H27 N4 CONECT O6 1 C26 CONECT N4 3 C27 HN4 C30 CONECT C30 3 N4 O9 C31 CONECT C31 4 C30 1H31 2H31 3H31 CONECT O9 1 C30 CONECT C28 4 C27 C29 1H28 2H28 CONECT C29 3 C28 O8 O7 CONECT O8 2 C29 HO8 CONECT O7 1 C29 CONECT HO8 1 O8 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H27 1 C27 CONECT HN4 1 N4 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 3H31 1 C31 CONECT HN3 1 N3 CONECT H24 1 C24 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H14 1 C14 CONECT HN1 1 N1 CONECT H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO3 1 O3 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 END HET 3CY 79 HETNAM 3CY (3S)-3-[({(2S)-5-[(N-ACETYL-L-ALPHA-ASPARTYL)AMINO]-4- HETNAM 2 3CY OXO-1,2,4,5,6,7-HEXAHYDROAZEPINO[3,2,1-HI]INDOL-2-YL} HETNAM 3 3CY CARBONYL)AMINO]-5-(BENZYLSULFANYL)-4-OXOPENTANOIC ACID FORMUL 3CY C31 H34 N4 O9 S1 RESIDUE 3D1 31 CONECT O5* 2 H5* C5* CONECT C5* 4 O5* 1H5* 2H5* C4* CONECT C4* 4 C5* H4* O4* C3* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* H1* N9 C2* CONECT N9 3 C1* C8 C4 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 N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* 1H2* 2H2* C3* CONECT C3* 4 C4* C2* H3* O3* CONECT O3* 2 C3* H1 CONECT H5* 1 O5* CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT H1 1 O3* END HET 3D1 31 HETSYN 3D1 2'-DEOXYADENOSINE HETNAM 3D1 5-(6-AMINO-PURIN-9-YL)-2-HYDROXYMETHYL-TETRAHYDRO- HETNAM 2 3D1 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 1H13 2H13 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 1H14 2H14 CONECT C11 3 C14 O12 N15 CONECT O12 1 C11 CONECT N15 3 C11 1H15 2H15 CONECT H9 1 C9 CONECT 1H13 1 N13 CONECT 2H13 1 N13 CONECT H4 1 N4 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 N15 CONECT 2H15 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 3DA 36 CONECT P 4 O5* O1P O3P O2P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* C3* H4* O4* CONECT O4* 2 C4* C1* CONECT C1* 4 O4* C2* H1* N9 CONECT N9 3 C1* C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 H2 N1 CONECT N1 2 C2 C6 CONECT C6 3 N1 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT C2* 4 C1* O2* 1H2* C3* CONECT O2* 2 C2* 2HO* CONECT C3* 4 C4* C2* 1H3* 2H3* CONECT O3P 2 P 3HOP CONECT 2HO* 1 O2* CONECT 1H2* 1 C2* CONECT 1H3* 1 C3* CONECT 2H3* 1 C3* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H8 1 C8 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P END HET 3DA 36 HETNAM 3DA 3'-DEOXYADENOSINE-5'-MONOPHOSPHATE FORMUL 3DA C10 H14 N5 O6 P1 RESIDUE 3DD 30 CONECT N9 3 C4 C8 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 1HN6 2HN6 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' 1H1' 2H1' CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' HO2' CONECT C3' 4 C2' C4' O3' H3' CONECT O3' 2 C3' HO3' CONECT C4' 3 C3' O4B O4A CONECT O4A 2 C4' HO4A CONECT O4B 1 C4' CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H2 1 C2 CONECT H3 1 C3 CONECT 1H1' 1 C1' CONECT 2H1' 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- HETNAM 2 3DD DIHYDROXYBUTANOIC ACID FORMUL 3DD C10 H12 N4 O4 RESIDUE 3DE 35 CONECT C14 3 O15 O1 C10 CONECT O15 2 C14 C16 CONECT C16 4 O15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT C10 3 C14 C11 C8 CONECT C11 3 C10 C12 N13 CONECT N13 3 C11 N1 H13 CONECT C12 4 C11 1H12 2H12 3H12 CONECT C8 3 C10 N1 C9 CONECT C9 4 C8 1H9 2H9 3H9 CONECT N1 3 N13 C8 C2 CONECT C2 3 N1 C7 C3 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 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 3H12 1 C12 CONECT H13 1 N13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H7 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 3DE 35 HETNAM 3DE 3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBOXYLIC ACID HETNAM 2 3DE ETHYL ESTER FORMUL 3DE C14 H17 N2 O2 RESIDUE 3DG 32 CONECT N9 3 C1' C8 C4 CONECT C1' 4 N9 O4' H1' C2' CONECT C2' 4 C1' H2' O2' C3' CONECT C3' 4 C2' C4' 1H3' 2H3' CONECT C4' 4 C3' C5' H4' O4' CONECT O4' 2 C1' C4' CONECT C5' 4 C4' O5' 1H5' 2H5' CONECT O5' 2 C5' H5' CONECT O2' 2 C2' H1 CONECT C8 3 N9 H8 N7 CONECT N7 2 C8 C5 CONECT C5 3 N7 C4 C6 CONECT C6 3 C5 N1 O6 CONECT O6 1 C6 CONECT N1 3 C6 C2 HN1 CONECT C2 3 N1 N3 N2 CONECT N2 3 C2 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT H5' 1 O5' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT H8 1 C8 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H2' 1 C2' CONECT H1 1 O2' CONECT 1H3' 1 C3' CONECT 2H3' 1 C3' END HET 3DG 32 HETSYN 3DG 3-DEOXYGUANOSINE HETNAM 3DG 9-(3-DEOXY-BETA-D-RIBOFURANOSYL)GUANINE FORMUL 3DG C10 H13 N5 O4 RESIDUE 3DP 47 CONECT CAA 4 CAG 1HAA 2HAA 3HAA CONECT CAG 4 CAA CAH 1HAG 2HAG CONECT CAH 4 CAG CAI 1HAH 2HAH CONECT CAI 4 CAH CAJ 1HAI 2HAI CONECT CAJ 4 CAI CAK 1HAJ 2HAJ CONECT CAK 4 CAJ CAL 1HAK 2HAK CONECT CAL 4 CAK CAN 1HAL 2HAL CONECT CAN 4 CAL NAQ 1HAN 2HAN CONECT NAQ 4 CAN CAB CAC CAO CONECT CAB 4 NAQ 1HAB 2HAB 3HAB CONECT CAC 4 NAQ 1HAC 2HAC 3HAC CONECT CAO 4 NAQ CAM 1HAO 2HAO CONECT CAM 4 CAO CAP 1HAM 2HAM CONECT CAP 4 CAM SAR 1HAP 2HAP CONECT SAR 4 CAP OAF OAE OAD CONECT OAF 1 SAR CONECT OAE 1 SAR CONECT OAD 1 SAR CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN CONECT 1HAB 1 CAB CONECT 2HAB 1 CAB CONECT 3HAB 1 CAB CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP END HET 3DP 47 HETNAM 3DP 3-(N,N-DIMETHYLOCTYLAMMONIO)PROPANESULFONATE FORMUL 3DP C13 H29 N1 O3 S1 RESIDUE 3DR 23 CONECT O5* 2 P C5* CONECT P 4 O5* O1P O2P O3P CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT C2* 4 C1* C3* 1H2* 2H2* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* 1H4* CONECT O4* 2 C4* C1* CONECT C1* 4 C2* O4* 1H1* 2H1* CONECT C3* 4 C2* C4* O3* H3* CONECT O3* 2 C3* HO3* CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT 1H4* 1 C4* CONECT H3* 1 C3* CONECT HO3* 1 O3* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT 1H1* 1 C1* CONECT 2H1* 1 C1* END HET 3DR 23 HETSYN 3DR ABASIC DIDEOXYRIBOSE HETNAM 3DR 1',2'-DIDEOXYRIBOFURANOSE-5'-PHOSPHATE FORMUL 3DR C5 H11 O6 P1 RESIDUE 3EA 57 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C12 4 C13 C11 1H12 2H12 CONECT C11 4 C12 C10 1H11 2H11 CONECT C10 3 C11 C5 C9 CONECT C5 3 C10 C6 O4 CONECT O4 2 C5 N3 CONECT N3 2 O4 C2 CONECT C2 3 N3 C6 C1 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 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 O18 1H17 2H17 CONECT O18 2 C17 C19 CONECT C19 3 O18 C20 C24 CONECT C20 3 C19 C21 H20 CONECT C24 3 C19 H24 C23 CONECT C23 3 C24 H23 C22 CONECT C22 3 C23 N27 C21 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 1H28 2H28 CONECT C29 3 C28 O31 O30 CONECT O31 2 C29 H31 CONECT O30 1 C29 CONECT H31 1 O31 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT H26 1 C26 CONECT H25 1 C25 CONECT H20 1 C20 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H8 1 C8 CONECT H7 1 C7 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT H24 1 C24 CONECT H23 1 C23 END HET 3EA 57 HETNAM 3EA 2-{5-[3-(7-PROPYL-3-TRIFLUOROMETHYLBENZO[D]ISOXAZOL-6- HETNAM 2 3EA YLOXY)PROPOXY]INDOL-1-YL}ETHANOIC ACID FORMUL 3EA C24 H23 N2 O5 F3 RESIDUE 3EP 22 CONECT P1 3 C1 C3 C5 CONECT C1 4 P1 C2 2H1 1H1 CONECT C2 4 C1 3H2 2H2 1H2 CONECT C3 4 P1 C4 2H3 1H3 CONECT C4 4 C3 3H4 2H4 1H4 CONECT C5 4 P1 C6 2H5 1H5 CONECT C6 4 C5 3H6 2H6 1H6 CONECT 2H1 1 C1 CONECT 1H1 1 C1 CONECT 3H2 1 C2 CONECT 2H2 1 C2 CONECT 1H2 1 C2 CONECT 2H3 1 C3 CONECT 1H3 1 C3 CONECT 3H4 1 C4 CONECT 2H4 1 C4 CONECT 1H4 1 C4 CONECT 2H5 1 C5 CONECT 1H5 1 C5 CONECT 3H6 1 C6 CONECT 2H6 1 C6 CONECT 1H6 1 C6 END HET 3EP 22 HETNAM 3EP TRIETHYLPHOSPHANE FORMUL 3EP C6 H15 P1 RESIDUE 3FA 14 CONECT O1 2 C1 HO1 CONECT C1 3 O1 C3 C2 CONECT C3 3 C1 C5 F1 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 HO2 1 O2 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H5 1 C5 CONECT HO1 1 O1 END HET 3FA 14 HETSYN 3FA 3-FLUOROCATECHOL HETNAM 3FA 3-FLUOROBENZENE-1,2-DIOL FORMUL 3FA C6 H5 O2 F1 RESIDUE 3FC 73 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C31 H5 N6 CONECT N6 3 C5 HN6 C7 CONECT C7 3 N6 O8 O9 CONECT O8 1 C7 CONECT O9 2 C7 C10 CONECT C10 4 O9 H10 C11 C27 CONECT C11 4 C10 1H11 2H11 C12 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 C22 C18 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 1H28 2H28 3H28 CONECT C29 4 C27 1H29 2H29 3H29 CONECT C30 4 C27 1H30 2H30 3H30 CONECT C33 3 N35 O34 C31 CONECT O34 1 C33 CONECT N35 3 C33 H35 N36 CONECT N36 3 N35 C40 C37 CONECT C37 4 N36 C38 1H37 2H37 CONECT C38 4 C37 O39 1H38 2H38 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 H35 1 N35 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT H5 1 C5 CONECT HN6 1 N6 CONECT H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H22 1 C22 CONECT H21 1 C21 CONECT H19 1 C19 CONECT H18 1 C18 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 3FC 73 HETNAM 3FC (1R)-2,2-DIMETHYL-1-({5-[4-(TRIFLUOROMETHYL)PHENYL]-1, HETNAM 2 3FC 3,4-OXADIAZOL-2-YL}METHYL)PROPYL (1S)-1-{OXO[(2-OXO-1, HETNAM 3 3FC 3-OXAZOLIDIN-3-YL)AMINO]ACETYL}PENTYLCARBAMATE FORMUL 3FC C26 H32 N5 O7 F3 RESIDUE 3FM 28 CONECT O5 2 C1 C5 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 CA CONECT CA 3 O3 OCA NCA CONECT OCA 1 CA CONECT NCA 3 CA 1HNC 2HNC CONECT C4 4 C3 H4 O4 C5 CONECT O4 2 C4 HO4 CONECT C5 4 O5 C4 H5 C6 CONECT C6 4 C5 1H6 2H6 O6 CONECT O6 2 C6 H6 CONECT H1 1 C1 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT H3 1 C3 CONECT 1HNC 1 NCA CONECT 2HNC 1 NCA CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H6 1 O6 CONECT HO1 1 O1 END HET 3FM 28 HETNAM 3FM 3-O-FORMAMIDO-ALPHA-D-MANNOPYRANOSIDE FORMUL 3FM C7 H13 N1 O7 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 1H16 2H16 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 1H18 2H18 CONECT C19 4 N4 1H19 2H19 3H19 CONECT C20 4 N4 1H20 2H20 3H20 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H 1 C CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 3FP 56 HETSYN 3FP 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETSYN 2 3FP (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETSYN 3 3FP PHENOXY}PROPAN-2-OL HETNAM 3FP (2R)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETNAM 2 3FP (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETNAM 3 3FP PHENOXY}PROPAN-2-OL FORMUL 3FP C22 H23 N5 O2 F4 RESIDUE 3FQ 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 1H16 2H16 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 1H18 2H18 CONECT C19 4 N4 1H19 2H19 3H19 CONECT C20 4 N4 1H20 2H20 3H20 CONECT N4 3 C18 C19 C20 CONECT O1 2 C17 H1 CONECT H2 1 C2 CONECT HA 1 N2 CONECT H 1 C CONECT H7 1 C7 CONECT H6 1 C6 CONECT H9 1 C9 CONECT H3 1 N3 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H17 1 C17 CONECT H14 1 C14 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H1 1 O1 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 END HET 3FQ 56 HETSYN 3FQ 1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETSYN 2 3FQ (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETSYN 3 3FQ PHENOXY}PROPAN-2-OL HETNAM 3FQ (2S)-1-(DIMETHYLAMINO)-3-{4-[(6-{[2-FLUORO-5- HETNAM 2 3FQ (TRIFLUOROMETHYL)PHENYL]AMINO}PYRIMIDIN-4-YL)AMINO] HETNAM 3 3FQ PHENOXY}PROPAN-2-OL FORMUL 3FQ C22 H23 N5 O2 F4 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 1H24 2H24 CONECT C25 4 C24 C26 1H25 2H25 CONECT C26 4 C21 C25 1H26 2H26 CONECT C27 3 C23 O28 O29 CONECT O28 1 C27 CONECT O29 2 C27 H29 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H12 1 C12 CONECT H9 1 C9 CONECT H13 1 C13 CONECT H19 1 C19 CONECT H17 1 N17 CONECT H18 1 C18 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H29 1 O29 END HET 3FT 44 HETNAM 3FT 2-({[3-FLUORO-3'-(TRIFLUOROMETHOXY)BIPHENYL-4-YL] HETNAM 2 3FT AMINO}CARBONYL)CYCLOPENT-1-ENE-1-CARBOXYLIC ACID FORMUL 3FT C20 H15 N1 O4 F4 RESIDUE 3GA 33 CONECT C2 4 C3 C1 1H2 2H2 CONECT C3 4 C2 NE 1H3 2H3 CONECT N 3 CA 1HN 2HN 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 1HB 2HB CONECT CZ 3 NE NH1 NH2 CONECT NE 3 C3 CZ CD CONECT C1 4 C2 CG 1H1 2H1 CONECT CG 4 CB C1 CD HG CONECT CD 4 NE CG 1HD 2HD CONECT NH1 2 CZ HN1 CONECT NH2 3 CZ 1HN2 2HN2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT HXT 1 OXT CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HN1 1 NH1 CONECT 1HN2 1 NH2 CONECT 2HN2 1 NH2 END HET 3GA 33 HETNAM 3GA 3-PIPERIDYL-N-GUANIDINO-L-ALANINE FORMUL 3GA C9 H18 N4 O2 RESIDUE 3GC 30 CONECT N1 3 CA1 1H1 2H2 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 1HB1 2HB1 CONECT CG1 4 CB1 CD1 1HG1 2HG1 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 1HB2 2HB2 CONECT SG2 2 CB2 HG2 CONECT O3 2 C2 H3 CONECT H3 1 O3 CONECT HG2 1 SG2 CONECT 1HB2 1 CB2 CONECT 2HB2 1 CB2 CONECT HA2 1 CA2 CONECT H2 1 N2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT HA1 1 CA1 CONECT 1H1 1 N1 CONECT 2H2 1 N1 CONECT H12 1 O12 END HET 3GC 30 HETNAM 3GC GAMMA-GLUTAMYLCYSTEINE FORMUL 3GC C8 H14 N2 O5 S1 RESIDUE 3GP 38 CONECT P 4 O1P O2P O3P O3* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O3P 2 P 3HOP CONECT O5* 2 C5* *HO5 CONECT C5* 4 O5* C4* 1H5* 2H5* 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 1HN2 2HN2 CONECT N3 2 C2 C4 CONECT C4 3 N9 C5 N3 CONECT 2HOP 1 O2P CONECT 3HOP 1 O3P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT *HO5 1 O5* 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 1HN2 1 N2 CONECT 2HN2 1 N2 END HET 3GP 38 HETNAM 3GP GUANOSINE-3'-MONOPHOSPHATE FORMUL 3GP C10 H14 N5 O8 P1 RESIDUE 3GR 12 CONECT C1 4 O1 C2 1H1C 2H1C 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 1H1C 1 C1 CONECT 2H1C 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 3HA 18 CONECT O8 2 HO8 C7 CONECT C7 3 O8 O9 C2 CONECT O9 1 C7 CONECT C2 3 C7 C3 C1 CONECT C1 3 C2 C6 H1 CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C5 C3 O11 CONECT O11 2 C4 H11 CONECT C3 3 C2 C4 N10 CONECT N10 3 C3 1H10 2H10 CONECT HO8 1 O8 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H11 1 O11 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H1 1 C1 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 C1 O1' O2' CONECT O1' 1 C1' CONECT O2' 2 C1' 'HO2 CONECT C1 3 C1' C6 C2 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 AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 C1 CONECT C1 3PS1 O1 C2 CONECT O1 1 C1 CONECT C2 4 C1 C3 1HC2 2HC2 CONECT C3 4 C2 O3 C4 1HC3 CONECT O3 2 C3 1HO3 CONECT C4 4 C3 1HC4 2HC4 3HC4 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1HC2 1 C2 CONECT 2HC2 1 C2 CONECT 1HC3 1 C3 CONECT 1HO3 1 O3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 3HC4 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 25 CONECT C1 3 C2 O5 1H CONECT C2 4 C1 C3 2H O2 CONECT O2 2 C2 2HO CONECT C3 4 C2 O3 3H C4 CONECT O3 2 C3 CH3 CONECT CH3 4 O3 2H3 1H3 3H3 CONECT C4 4 C3 O4 4H C5 CONECT O4 2 C4 4HO CONECT C5 4 C4 5H C6 O5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 6HO CONECT 1H 1 C1 CONECT 2H 1 C2 CONECT 2HO 1 O2 CONECT 3H 1 C3 CONECT 1H3 1 CH3 CONECT 2H3 1 CH3 CONECT 3H3 1 CH3 CONECT 4H 1 C4 CONECT 4HO 1 O4 CONECT 5H 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 6HO 1 O6 END HET 3HD 25 HETNAM 3HD 3-O-METHYL-O-ALPHA-D-MANNOPYRANOSYL FORMUL 3HD C7 H13 O5 RESIDUE 3HG 18 CONECT O2 2 C3 HO2 CONECT O1 2 HO1 C1 CONECT C1 3 O1 O3 C2 CONECT O3 1 C1 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 O2 C2 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 3 C4 O4 O5 CONECT O4 1 C5 CONECT O5 2 C5 HO5 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H3 1 C3 CONECT HO2 1 O2 CONECT 1H4 1 C4 CONECT 2H4 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 3HP 19 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 1H7 2H7 CONECT C1 3 C7 C6 C2 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 1H7 1 C7 CONECT 2H7 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 3HX 39 CONECT NO 3 NH1 O3 O2 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT C 4 CA NA 1H 2H CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 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' 1HNB 2HNB CONECT C1' 4 NA C2' 1H1' 2H1' CONECT C2' 4 NB C1' 1H2' 2H2' CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1H 1 C CONECT 2H 1 C CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT HO1' 1 O1' CONECT 1HNB 1 NB CONECT 2HNB 1 NB CONECT 1H1' 1 C1' CONECT 2H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' END HET 3HX 39 HETNAM 3HX (4S)-N-{4-AMINO-5-[(2-AMINOETHYL)(HYDROXYAMINO]- HETNAM 2 3HX PENTYL}-N'-NITROGUANIDINE FORMUL 3HX C8 H21 N7 O3 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 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 3 C12 O1 O2 CONECT O1 2 C13 HO1 CONECT O2 1 C13 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HO1 1 O1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 END HET 3IB 28 HETNAM 3IB 3-INDOLEBUTYRIC ACID FORMUL 3IB C12 H13 N1 O2 RESIDUE 3ID 18 CONECT N1 3 C2 C8 1HN 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 1OH CONECT O2 2 C6 2OH CONECT H2 1 C2 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H7 1 C7 CONECT 1HN 1 N1 CONECT 1OH 1 O1 CONECT 2OH 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 N3 C4 CONECT N1 2 C1 C2 CONECT C2 3 N1 N4 N2 CONECT N2 2 C2 C3 CONECT C3 3 N2 C4 C5 CONECT C4 3 C1 C3 C12 CONECT N3 3 C1 1HN3 2HN3 CONECT N4 3 C2 1HN4 2HN4 CONECT C5 4 C3 1H5 2H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 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 O4 N5 CONECT N5 3 C10 C15 C16 CONECT C16 4 N5 1H16 2H16 C17 CONECT C17 4 C16 1H17 2H17 N6 CONECT N6 3 C17 HN6 C13 CONECT C13 3 N6 O1 C19 CONECT C19 4 C13 1H19 2H19 3H19 CONECT C21 4 C14 1H21 2H21 3H21 CONECT C20 4 C14 1H20 2H20 3H20 CONECT O4 1 C15 CONECT O1 1 C13 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT HN6 1 N6 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT H8 1 C8 CONECT H7 1 C7 END HET 3IG 55 HETNAM 3IG N-{2-[6-(2,4-DIAMINO-6-ETHYLPYRIMIDIN-5-YL)-2,2- HETNAM 2 3IG DIMETHYL-3-OXO-2,3-DIHYDRO-4H-1,4-BENZOXAZIN-4-YL] HETNAM 3 3IG ETHYL}ACETAMIDE FORMUL 3IG C20 H26 N6 O3 RESIDUE 3IH 97 CONECT N1 2 C1 O1 CONECT C1 3 N1 C4 C2 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 O1 C35 CONECT O1 2 N1 C3 CONECT C4 3 C1 N2 O2 CONECT O2 1 C4 CONECT N2 3 C4 C5 HN2 CONECT C5 4 N2 C7 H5 C6 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C7 3 C5 N3 O3 CONECT O3 1 C7 CONECT N3 3 C7 C8 HN3 CONECT C8 4 N3 C12 H8 C9 CONECT C9 4 C8 H9 C10 C11 CONECT C10 4 C9 1H10 2H10 3H10 CONECT C11 4 C9 1H11 2H11 3H11 CONECT C12 3 C8 N4 O4 CONECT O4 1 C12 CONECT N4 3 C12 C13 HN4 CONECT C13 4 N4 C18 H13 C14 CONECT C14 4 C13 1H14 2H14 C15 CONECT C15 4 C14 H15 C16 C17 CONECT C16 4 C15 1H16 2H16 3H16 CONECT C17 4 C15 1H17 2H17 3H17 CONECT C19 4 C25 H19 N5 C20 CONECT C20 3 C19 H20 C21 CONECT C21 3 C20 H21 C22 CONECT C22 3 C21 O6 O7 CONECT O6 1 C22 CONECT O7 2 C22 C23 CONECT C23 4 O7 1H23 2H23 C24 CONECT C24 3 C23 C34 C30 CONECT C25 4 C19 C26 1H25 2H25 CONECT C26 4 C25 C29 H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 N6 1H28 2H28 CONECT N6 3 C28 HN6 C29 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 1H35 2H35 3H35 CONECT C18 3 C13 N5 O5 CONECT O5 1 C18 CONECT N5 3 C19 C18 HN5 CONECT HN6 1 N6 CONECT H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H19 1 C19 CONECT HN5 1 N5 CONECT H13 1 C13 CONECT HN4 1 N4 CONECT H8 1 C8 CONECT HN3 1 N3 CONECT H5 1 C5 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 3H35 1 C35 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 3H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 CONECT H20 1 C20 CONECT H21 1 C21 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H34 1 C34 CONECT H33 1 C33 CONECT H32 1 C32 CONECT H31 1 C31 CONECT H30 1 C30 END HET 3IH 97 HETSYN 3IH (E)-(4S,6S)-8-METHYL-6-((S)-3-METHYL-2-{(S)-2-[(5- HETSYN 2 3IH METHYL-ISOXAZOLE-3-CARBONYL)-AMINO]-PROPIONYLAMINO}- HETSYN 3 3IH BUTYRYLAMINO)-5-OXO-4-((R)-2-OXO-PYRROLIDIN-3- HETSYN 4 3IH YLMETHYL)-NON-2-ENOIC 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 HETNAM 3 3IH -3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE FORMUL 3IH C35 H48 N6 O8 RESIDUE 3IL 26 CONECT N1 3 C2 HN1 C8 CONECT C2 3 N1 C3 H2 CONECT C3 3 C2 C15 C9 CONECT C4 3 C9 H4 C5 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 H6 C7 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 H13 O14 C15 CONECT O14 2 C13 H14 CONECT C15 4 C3 C13 1H15 2H15 CONECT H11 1 O11 CONECT H13 1 C13 CONECT H14 1 O14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H2 1 C2 CONECT HN1 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 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 1H1 2H1 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 1H7 2H7 3H7 CONECT C8 4 C9 N3 1H8 2H8 CONECT C9 4 C8 N1 1H9 2H9 CONECT C10 4 C11 N3 1H10 2H10 CONECT C11 4 C10 C12 O2 H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 C14 C21 H13 CONECT C14 4 C13 C15 1H14 2H14 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 1H24 2H24 CONECT C27 4 C26 N8 1H27 2H27 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 1H35 2H35 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 1H5 2H5 3H5 CONECT C6 4 C4 1H6 2H6 3H6 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 1H25 2H25 CONECT C29 4 C30 1H29 2H29 3H29 CONECT N7 2 C34 C36 CONECT C36 3 C32 N7 H36 CONECT CL1 1 C33 CONECT C26 4 C27 N5 1H26 2H26 CONECT N8 3 C27 C35 C28 CONECT C37 4 C35 N5 1H37 2H37 CONECT N5 3 C34 C26 C37 CONECT C28 4 N8 1H28 2H28 3H28 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT HO4 1 O4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT H30 1 C30 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT HN2 1 N2 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 3H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT HO2 1 O2 CONECT H17 1 C17 CONECT H18 1 C18 CONECT HN4 1 N4 CONECT H23 1 C23 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H36 1 C36 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 END HET 3IN 106 HETNAM 3IN N-[2(S)-CYCLOPENTYL-1(R)-HYDROXY-3(R)METHYL]-5-[(2(S)- HETNAM 2 3IN TERTIARY-BUTYLAMINO-CARBONYL)-4-(N1-(2)-(N- HETNAM 3 3IN METHYLPIPERAZINYL)-3-CHLORO-PYRAZINYL-5-CARBONYL)- HETNAM 4 3IN PIPERAZINO]-4(S)-HYDROXY-2(R)-PHENYLMETHYL-PENTANAMIDE FORMUL 3IN C37 H55 N8 O5 CL1 RESIDUE 3IO 24 CONECT CAO 3 CAN CAM CAG CONECT CAG 3 CAO HAG CAE CONECT CAE 3 CAG HAE CAD CONECT CAD 3 CAE HAD CAF 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 1HAI 2HAI CONECT CAL 3 CAI CAK OAB CONECT OAB 1 CAL CONECT CAK 3 CAL OAC OAA CONECT OAC 2 CAK HOAC CONECT OAA 1 CAK CONECT HOAC 1 OAC CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT HAH 1 CAH CONECT HNAJ 1 NAJ CONECT HAG 1 CAG CONECT HAE 1 CAE CONECT HAD 1 CAD CONECT HAF 1 CAF 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 1H1N 2H1N 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 1H9C 2H9C 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 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H11 1 C11 CONECT H15 1 C15 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 3IP 27 HETNAM 3IP 3-(BENZYLOXY)PYRIDIN-2-AMINE FORMUL 3IP C12 H12 N2 O1 RESIDUE 3LG 77 CONECT C1 4 O1 1H1 2H1 3H1 CONECT O1 2 C1 C2 CONECT C2 3 O1 C3 C5 CONECT C3 3 C2 C4 C8 CONECT C4 4 C3 O2 1H4 2H4 CONECT O2 2 C4 C33 CONECT C5 3 C2 H5 C6 CONECT C6 3 C5 H6 C7 CONECT C7 3 C6 H7 C8 CONECT C8 3 C3 C7 H8 CONECT C20 4 C24 H20 N3 C21 CONECT C21 4 C20 N2 1H21 2H21 CONECT N2 3 C21 C22 HN2 CONECT C22 4 N2 C23 1H22 2H22 CONECT C23 3 C22 N3 O5 CONECT N3 3 C20 C23 C26 CONECT O5 1 C23 CONECT C24 4 C20 O6 1H24 2H24 CONECT O6 2 C24 C15 CONECT C25 3 C30 C26 H25 CONECT C26 3 N3 C25 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 O7 C30 CONECT C30 3 C25 C29 H30 CONECT O7 2 C29 C31 CONECT C31 4 O7 1H31 2H31 C32 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 O2 C32 1H33 2H33 CONECT N1 3 C17 C12 C9 CONECT C9 3 N1 C13 C10 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 1H17 2H17 CONECT C18 3 C17 O4 O3 CONECT O3 1 C18 CONECT O4 2 C18 HO4 CONECT HO4 1 O4 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H16 1 C16 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN2 1 N2 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H30 1 C30 CONECT H25 1 C25 CONECT H14 1 C14 CONECT H13 1 C13 END HET 3LG 77 HETNAM 3LG (5-{[(2R)-1-(4-{3-[(2-METHOXYBENZYL)OXY]PROPOXY} HETNAM 2 3LG PHENYL)-6-OXOPIPERAZIN-2-YL]METHOXY}-1H-INDOL-1-YL) HETNAM 3 3LG ACETIC ACID FORMUL 3LG C32 H35 N3 O7 RESIDUE 3LP 57 CONECT OAB 2 CAW HAB CONECT CAW 4 OAB CAP CAO HAW CONECT CAO 4 CAW NAQ 1HAO 2HAO CONECT NAQ 3 CAO CAX HAQ CONECT CAX 4 NAQ CAM CAN HAX CONECT CAN 4 CAX CAJ 1HAN 2HAN CONECT CAJ 4 CAN CAF 1HAJ 2HAJ CONECT CAF 4 CAJ CAI 1HAF 2HAF CONECT CAI 4 CAF CAM 1HAI 2HAI CONECT CAM 4 CAX CAI 1HAM 2HAM CONECT CAP 4 CAW NAY 1HAP 2HAP CONECT NAY 3 CAP CAT CAV 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 1HAA 2HAA 3HAA CONECT CAE 3 CAR CAU HAE CONECT CAU 3 CAV CAE CAS CONECT CAS 3 CAU CAK CAT CONECT CAT 3 NAY CAS CAL CONECT CAK 4 CAS CAG 1HAK 2HAK CONECT CAG 4 CAK CAH 1HAG 2HAG CONECT CAH 4 CAG CAL 1HAH 2HAH CONECT CAL 4 CAT CAH 1HAL 2HAL CONECT 1HAA 1 CAA CONECT 2HAA 1 CAA CONECT 3HAA 1 CAA CONECT HAC 1 CAC CONECT HAD 1 CAD CONECT HAE 1 CAE CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT 1HAL 1 CAL CONECT 2HAL 1 CAL CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT HAW 1 CAW CONECT HAB 1 OAB CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT HAQ 1 NAQ CONECT HAX 1 CAX CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT 1HAI 1 CAI CONECT 2HAI 1 CAI CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF CONECT 1HAJ 1 CAJ CONECT 2HAJ 1 CAJ CONECT 1HAN 1 CAN CONECT 2HAN 1 CAN END HET 3LP 57 HETNAM 3LP 1-(CYCLOHEXYLAMINO)-3-(6-METHYL-3,4-DIHYDRO-1H- HETNAM 2 3LP CARBAZOL-9(2H)-YL)PROPAN-2-OL FORMUL 3LP C22 H32 N2 O1 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 1H3 2H3 3H3 CONECT C2 3 N3 N1 H2 CONECT N1 2 C2 C6 CONECT C6 3 N1 N6 C5 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT HN9 1 N9 CONECT 1H3 1 CN3 CONECT 2H3 1 CN3 CONECT 3H3 1 CN3 CONECT H2 1 C2 CONECT 1HN6 1 N6 CONECT 2HN6 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 1H7 2H7 3H7 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 1HN 2HN CONECT C6 3 C1 C5 H6 CONECT C5 3 C6 C4 H5 CONECT C4 3 C3 C5 H4 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT H2 1 C2 CONECT 1HN 1 N CONECT 2HN 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 1H3 2H3 3H3 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 1HN4 2HN4 CONECT C5 3 C4 C6 H5 CONECT C6 3 N1 C5 H6 CONECT 1H3 1 CN3 CONECT 2H3 1 CN3 CONECT 3H3 1 CN3 CONECT HN1 1 N1 CONECT 1HN4 1 N4 CONECT 2HN4 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 HN 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 1HB1 2HB1 3HB1 CONECT C 3 CA O OXT CONECT O 1 C CONECT OXT 2 C HXT CONECT H 1 N CONECT HN 1 N CONECT HB 1 CB CONECT HA 1 CA CONECT HD2 1 OD2 CONECT 1HB1 1 CB1 CONECT 2HB1 1 CB1 CONECT 3HB1 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 56 CONECT P 3 O1P O2P O5' CONECT O1P 2 P HO1 CONECT O2P 2 P HO2 CONECT O5' 2 P C5' CONECT C5' 4 O5' C4' 1H5' 2H5' 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 1H5A 2H5A 3H5A CONECT C2' 4 C1' O2' C3' H2' CONECT O2' 2 C2' CB' CONECT CB' 4 O2' CC' 1HB' 2HB' CONECT CC' 4 CB' OD' 1HC' 2HC' CONECT OD' 2 CC' CE' CONECT CE' 4 OD' CF' 1HE' 2HE' CONECT CF' 4 CE' NG' 1HF' 2HF' CONECT NG' 3 CF' CI' CJ' CONECT CI' 4 NG' 1HI' 2HI' 3HI' CONECT CJ' 4 NG' 1HJ' 2HJ' 3HJ' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 1 C3' CONECT 1HI' 1 CI' CONECT 2HI' 1 CI' CONECT 3HI' 1 CI' CONECT 1HJ' 1 CJ' CONECT 2HJ' 1 CJ' CONECT 3HJ' 1 CJ' CONECT 1HF' 1 CF' CONECT 2HF' 1 CF' CONECT 1HE' 1 CE' CONECT 2HE' 1 CE' CONECT 1HC' 1 CC' CONECT 2HC' 1 CC' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H1' 1 C1' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT HN3 1 N3 CONECT HC6 1 C6 CONECT 1H5A 1 C5A CONECT 2H5A 1 C5A CONECT 3H5A 1 C5A CONECT HO1 1 O1P CONECT HO2 1 O2P END HET 3ME 56 HETNAM 3ME PHOSPHORIC ACID MONO-[4-[2-(2-DIMETHYLAMINO-ETHOXY)- HETNAM 2 3ME ETHOXY]-3-HYDROXY-5- (5-METHYL-2,4-DIOXO-3,4-DIHYDRO- HETNAM 3 3ME 2H-PYRIMIDIN-1-YL)-TETRAHYDRO-FURAN-2-YLMETHYL] ESTER FORMUL 3ME C16 H27 N3 O9 P1 RESIDUE 3MF 27 CONECT C1 4 C2 O1 1H1 2H1 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 1H6 2H6 CONECT C7 4 O3 1H7 2H7 3H7 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 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 3MN 60 CONECT C2 4 C1 N4 1H2 2H2 CONECT N4 3 C2 C21 C29 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 1H1 2H1 CONECT C16 4 C1 N1 1H16 2H16 CONECT C18 3 N1 O1 N2 CONECT N2 3 C18 C14 C11 CONECT C14 4 N2 C28 C4 C25 CONECT C4 3 C14 O2 N1 CONECT N1 3 C16 C18 C4 CONECT O1 1 C18 CONECT O2 1 C4 CONECT C11 4 N2 C19 1H11 2H11 CONECT C19 3 C11 C6 C12 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 C26 C13 H20 CONECT C13 3 C20 C17 H13 CONECT C17 3 C13 C27 C24 CONECT C24 3 C17 C10 C25 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 1H28 2H28 3H28 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H21 1 C21 CONECT H30 1 C30 CONECT H29 1 C29 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H23 1 C23 CONECT H12 1 C12 CONECT H26 1 C26 CONECT H20 1 C20 CONECT H13 1 C13 CONECT H27 1 C27 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H10 1 C10 END HET 3MN 60 HETNAM 3MN 3-({3-[3-(1H-IMIDAZOL-1-YL)PROPYL]-5-METHYL-5-(1- HETNAM 2 3MN NAPHTHYL)-2,4-DIOXOIMIDAZOLIDIN-1-YL}METHYL) HETNAM 3 3MN BENZONITRILE FORMUL 3MN C28 H25 N5 O2 RESIDUE 3MO 14 CONECT N2 3 C1 C3 C7 CONECT C4 4 O5 C3 1H4 2H4 CONECT O6 1 C1 CONECT C1 3 N2 O6 O5 CONECT O5 2 C4 C1 CONECT C3 4 N2 C4 1H3 2H3 CONECT C7 4 N2 1H7 2H7 3H7 CONECT 1H4 1 C4 CONECT 1H3 1 C3 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 2H3 1 C3 CONECT 2H4 1 C4 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 1HB 2HB 3HB 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 1HB 1 CB CONECT 2HB 1 CB CONECT 3HB 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 3MT 12 CONECT C1 4 N7 1H1 2H1 3H1 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 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 3NA 37 CONECT C2 3 C5 C4 H2 CONECT C3 3 C7 C6 H3 CONECT C4 3 C2 N15 C7 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 C17 N36 S14 CONECT S14 2 C13 C27 CONECT N15 3 C4 C20 C16 CONECT C16 3 C11 N15 H16 CONECT C17 4 C11 C13 1H17 2H17 CONECT F19 1 C28 CONECT C20 4 N15 C32 1H20 2H20 CONECT F22 1 C26 CONECT F23 1 C29 CONECT C24 3 N36 C26 C27 CONECT C25 3 C29 C28 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 H34 1 O34 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT H25 1 C25 CONECT H3 1 C3 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H2 1 C2 END HET 3NA 37 HETSYN 3NA 3-[(4,5,7-TRIFLUOROBENZOTHIAZOL-2-YL)METHYL]INDOLE-N- HETSYN 2 3NA ACETIC ACID HETNAM 3NA {3-[(4,5,7-TRIFLUORO-1,3-BENZOTHIAZOL-2-YL)METHYL]-1H- HETNAM 2 3NA INDOL-1-YL}ACETIC ACID FORMUL 3NA C18 H11 N2 O2 F3 S1 RESIDUE 3NH 89 CONECT O2 2 HO2 C1 CONECT C1 4 O2 H1 O1 N1 CONECT O1 2 C1 C20 CONECT C20 4 O1 H20 C22 C19 CONECT C22 4 C20 1H22 2H22 C23 CONECT C23 3 C22 C24 C28 CONECT C24 3 C23 H24 C25 CONECT C25 3 C24 H25 C26 CONECT C26 3 C25 H26 C27 CONECT C27 3 C26 H27 C28 CONECT C28 3 C23 C27 C19 CONECT C19 4 C20 C28 H19 C35 CONECT C35 4 C19 H35 C17 C30 CONECT C17 3 C35 O18 C09 CONECT O18 1 C17 CONECT C09 4 C17 N29 C10 C08 CONECT N29 3 C09 H29 C30 CONECT C30 4 C35 N29 1H30 2H30 CONECT C10 4 C09 1H10 2H10 C11 CONECT C11 3 C10 C12 C16 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 H13 C14 CONECT C14 3 C13 H14 C15 CONECT C15 3 C14 H15 C16 CONECT C16 3 C11 C15 H16 CONECT C08 4 C09 1H08 2H08 C06 CONECT C06 4 C08 H06 O07 C05 CONECT O07 2 C06 H07 CONECT C05 4 C06 H05 NP4 C36 CONECT NP4 3 C05 HP4 C02 CONECT C02 3 NP4 O03 O01 CONECT O03 1 C02 CONECT O01 2 C02 C44 CONECT C44 4 O01 H44 C45 C48 CONECT C45 4 C44 1H45 2H45 O46 CONECT O46 2 C45 C47 CONECT C47 4 O46 1H47 2H47 C48 CONECT C48 4 C44 C47 1H48 2H48 CONECT C36 4 C05 1H36 2H36 C37 CONECT C37 3 C36 C38 C42 CONECT C38 3 C37 H38 C39 CONECT C39 3 C38 H39 C40 CONECT C40 3 C39 H40 C41 CONECT C41 3 C40 H41 C42 CONECT C42 3 C37 C41 H42 CONECT N1 3 C1 1HN1 2HN1 CONECT HO2 1 O2 CONECT H1 1 C1 CONECT H20 1 C20 CONECT 1H22 1 C22 CONECT 2H22 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 1H30 1 C30 CONECT 2H30 1 C30 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT H06 1 C06 CONECT H07 1 O07 CONECT H05 1 C05 CONECT HP4 1 NP4 CONECT H44 1 C44 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 1H48 1 C48 CONECT 2H48 1 C48 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT H38 1 C38 CONECT H39 1 C39 CONECT H40 1 C40 CONECT H41 1 C41 CONECT H42 1 C42 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 END HET 3NH 89 HETNAM 3NH (3S)-TETRAHYDROFURAN-3-YL (1R,2S)-3-[4-((1R)-2-{[(S)- HETNAM 2 3NH AMINO(HYDROXY)METHYL]OXY}-2,3-DIHYDRO-1H-INDEN-1-YL)- HETNAM 3 3NH 2-BENZYL-3-OXOPYRROLIDIN-2-YL]-1-BENZYL-2- HETNAM 4 3NH HYDROXYPROPYLCARBAMATE FORMUL 3NH C36 H43 N3 O7 RESIDUE 3NI 1 CONECT NI 0 END HET 3NI 1 HETNAM 3NI NICKEL (III) ION FORMUL 3NI NI1 3+ RESIDUE 3NP 13 CONECT O1 2 HO1 C1 CONECT O2 1 C1 CONECT O4 1 N1 CONECT O3 1 N1 CONECT C1 3 O1 O2 C2 CONECT C2 4 C1 1H2 2H2 C3 CONECT C3 4 C2 1H3 2H3 N1 CONECT N1 3 O4 O3 C3 CONECT HO1 1 O1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET 3NP 13 HETNAM 3NP 3-NITROPROPANOIC ACID FORMUL 3NP C3 H5 N1 O4 RESIDUE 3NT 17 CONECT C1 3 C2 C7 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 N3 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 H6 CONECT C7 4 C1 1H7C 2H7C 3H7C CONECT N3 3 C3 O2N O1N CONECT O1N 1 N3 CONECT O2N 1 N3 CONECT H2 1 C2 CONECT H4 1 C4 CONECT 1H7C 1 C7 CONECT 2H7C 1 C7 CONECT 3H7C 1 C7 CONECT H6 1 C6 CONECT H5 1 C5 END HET 3NT 17 HETNAM 3NT 3-NITROTOLUENE FORMUL 3NT C7 H7 N1 O2 RESIDUE 3OD 64 CONECT O15 1 C16 CONECT C16 3 O15 O13 C17 CONECT C17 4 C16 1H17 2H17 3H17 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 O12 O14 H15 CONECT O14 2 C15 HO14 CONECT O12 2 C15 C12 CONECT C12 4 C13 O12 C11 H12 CONECT C11 4 C12 O11 1H11 2H11 CONECT O11 2 C11 P2 CONECT P2 4 O11 O9 O7 O8 CONECT O8 2 P2 HO8 CONECT O9 1 P2 CONECT O7 2 P2 P1 CONECT P1 4 O7 O1 O3 O2 CONECT O2 2 P1 HO2 CONECT O1 1 P1 CONECT O3 2 P1 C1 CONECT C1 4 O3 C2 1H1 2H1 CONECT C2 4 C1 O4 C3 H2 CONECT C3 4 C2 C4 O5 H3 CONECT O5 2 C3 HO5 CONECT C4 4 C3 C5 O6 H4 CONECT O6 2 C4 HO6 CONECT C5 4 C4 N1 O4 H5 CONECT O4 2 C2 C5 CONECT N1 3 C5 C10 C6 CONECT C10 3 N1 C7 N5 CONECT C7 3 C10 C8 N2 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 1HN3 2HN3 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO8 1 O8 CONECT HO2 1 O2 CONECT 1H1 1 C1 CONECT 2H1 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 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 3OD 64 HETNAM 3OD (2S,3S,4R,5S)-2-({[(S)-{[(S)-{[(2R,3S,4R,5R)-5-(6- HETNAM 2 3OD AMINO-9H-PURIN-9-YL)-3,4-DIHYDROXYTETRAHYDROFURAN-2- HETNAM 3 3OD YL]METHOXY}(HYDROXY)PHOSPHORYL]OXY}(HYDROXY) HETNAM 4 3OD PHOSPHORYL]OXY}METHYL)-4,5-DIHYDROXYTETRAHYDROFURAN-3- HETNAM 5 3OD YL ACETATE FORMUL 3OD C17 H25 N5 O15 P2 RESIDUE 3OH 12 CONECT C1 3 O1 O2 C2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 1H2 2H2 CONECT C3 4 C2 O3 1H3 2H3 CONECT O3 2 C3 HO3 CONECT HO2 1 O2 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT HO3 1 O3 END HET 3OH 12 HETNAM 3OH 3-HYDROXY-PROPANOIC ACID FORMUL 3OH C3 H6 O3 RESIDUE 3OL 25 CONECT C1 3 C2 1H1 2H1 CONECT C2 3 C1 C3 1H2 CONECT C3 4 C2 C4 1H3 O1 CONECT O1 2 C3 HO1 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 C8 1H7 2H7 CONECT C8 4 C7 1H8 2H8 3H8 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT HO1 1 O1 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 END HET 3OL 25 HETNAM 3OL 1-OCTEN-3-OL FORMUL 3OL C8 H16 O1 RESIDUE 3ON 74 CONECT O1 2 C5 H1 CONECT C5 4 O1 C4 C6 H5 CONECT C4 4 C5 C3 1H4C 2H4C CONECT C3 3 C4 C11 C2 CONECT C11 4 C3 1H11 2H11 3H11 CONECT C6 4 C5 C1 1H6C 2H6C CONECT C1 4 C6 C9 C8 C2 CONECT C9 4 C1 1H9C 2H9C 3H9C CONECT C8 4 C1 1H8C 2H8C 3H8C 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 1H14 2H14 3H14 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 1H19 2H19 3H19 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 1H26 2H26 3H26 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 1H30 2H30 3H30 CONECT C31 4 C29 O2 1H31 2H31 CONECT O2 2 C31 H2 CONECT H1 1 O1 CONECT H5 1 C5 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT 3H9C 1 C9 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H7 1 C7 CONECT H12 1 C12 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 3H14 1 C14 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT H20 1 C20 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 3H26 1 C26 CONECT H25 1 C25 CONECT H27 1 C27 CONECT H28 1 C28 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT 3H30 1 C30 CONECT 1H31 1 C31 CONECT 2H31 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, HETSYN 2 3ON 12,16-TETRAMETHYLHEPTADECA-1,3,5,7,9,11,13,15-OCTAEN- HETSYN 3 3ON 1-YL]-3,5,5-TRIMETHYLCYCLOHEX-3-EN-1-OL HETNAM 3ON (3R)-3-HYDROXY-8'-APOCAROTENOL FORMUL 3ON C30 H42 O2 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 1H4C 2H4C 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 1H8C 2H8C 3H8C CONECT N4 3 C5 C6 H4 CONECT O1 1 C5 CONECT C9 3 C6 C12 C13 CONECT C10 4 C7 N5 1H10 2H10 CONECT C11 4 C7 N5 1H11 2H11 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 1H15 2H15 CONECT C16 3 N6 C14 H16 CONECT C17 4 O2 C19 1H17 2H17 CONECT C20 3 C14 O3 C23 CONECT C18 4 C15 1H18 2H18 3H18 CONECT C19 4 C17 C21 1H19 2H19 CONECT O3 2 C20 HA CONECT C21 3 C19 C22 H21 CONECT C22 3 C21 1H22 2H22 CONECT C23 3 C20 1H23 2H23 CONECT 1H4C 1 C4 CONECT 2H4C 1 C4 CONECT H3 1 N3 CONECT H7 1 C7 CONECT 1H8C 1 C8 CONECT 2H8C 1 C8 CONECT 3H8C 1 C8 CONECT H4 1 N4 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT HA 1 O3 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 END HET 3P4 61 HETSYN 3P4 5-(5-ACETYL-2-BUTOXY-3-PYRIDINYL)-3-ETHYL-2-(1-ETHYL- HETSYN 2 3P4 3-AZETIDINYL)-2,6-DIHYDRO-7H-PYRAZOLO (4,3-D) HETSYN 3 3P4 PYRIMIDIN-7-ONE HETNAM 3P4 5-[2-(BUT-3-EN-1-YLOXY)-5-(1-HYDROXYVINYL)PYRIDIN-3- HETNAM 2 3P4 YL]-3-ETHYL-2-(1-ETHYLAZETIDIN-3-YL)-1,2,6,7A- HETNAM 3 3P4 TETRAHYDRO-7H-PYRAZOLO[4,3-D]PYRIMIDIN-7-ONE FORMUL 3P4 C23 H29 N6 O3 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 H10 1 O10 CONECT H17 1 C7A CONECT H27 1 C7A CONECT H16 1 C6A CONECT H26 1 C6A CONECT HC3 1 C3A CONECT H12 1 C2A CONECT H22 1 C2A CONECT H11 1 C1A CONECT H21 1 C1A CONECT H15 1 C5A CONECT H25 1 C5A CONECT H14 1 C4A CONECT H24 1 C4A END HET 3PA 24 HETNAM 3PA 3-CYCLOPENTYL-PROPIONIC ACID FORMUL 3PA C8 H14 O2 RESIDUE 3PC 72 CONECT C15 41H15 2H15 3H15 C14 CONECT C14 4 C15 1H14 2H14 C13 CONECT C13 4 C14 1H13 2H13 C12 CONECT C12 4 C13 1H12 2H12 C11 CONECT C11 4 C12 1H11 2H11 C10 CONECT C10 3 C11 O7 O6 CONECT O7 1 C10 CONECT O6 2 C10 C9 CONECT C9 4 O6 1H9 2H9 C8 CONECT C8 4 C9 H8 O5 C7 CONECT O5 2 C8 C16 CONECT C16 3 O5 O8 C17 CONECT O8 1 C16 CONECT C17 4 C16 1H17 2H17 C18 CONECT C18 4 C17 1H18 2H18 C19 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C7 4 C8 1H7 2H7 C6 CONECT C6 4 C7 1H6 2H6 P1 CONECT P1 4 C6 O2 O3 O1 CONECT O2 1 P1 CONECT O3 1 P1 CONECT O1 2 P1 C5 CONECT C5 4 O1 1H5 2H5 C4 CONECT C4 4 C5 1H4 2H4 N1 CONECT N1 4 C4 C1 C2 C3 CONECT C1 4 N1 1H1 2H1 3H1 CONECT C2 4 N1 1H2 2H2 3H2 CONECT C3 4 N1 1H3 2H3 3H3 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 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' 1H5' 2H5' CONECT C4' 4 C5' C3' O4' H4' CONECT O4' 2 C4' C1' CONECT C1' 4 O4' N9 C2' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' CONECT C3' 4 C4' C2' O3' H3' CONECT O3' 2 C3' P CONECT N9 3 C1' C8 C4 CONECT C4 3 N9 C5 N3 CONECT N3 2 C4 C2 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 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' O1 O1P O2P CONECT O1P 2 P H1P CONECT O2P 2 P H2P CONECT O1 1 P CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN1 1 N1 CONECT H8 1 C8 CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H1P 1 O1P CONECT H4' 1 C4' CONECT 1H5' 1 C5' CONECT 2H5' 1 C5' CONECT H5' 1 O5' 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- HETNAM 2 3PD DIHYDRO-6H-PURIN-6-ONE FORMUL 3PD C10 H14 N5 O7 P1 RESIDUE 3PE 133 CONECT P 4 O11 O12 O14 O13 CONECT N 4 C12 1HN 2HN 3HN CONECT O11 2 P C1 CONECT O12 1 P CONECT O13 2 P C11 CONECT O14 1 P CONECT C11 4 O13 1H11 2H11 C12 CONECT C12 4 N C11 1H12 2H12 CONECT C1 4 O11 C2 1H1 2H1 CONECT C2 4 C1 C3 H2 O21 CONECT C3 4 C2 O31 1H3 2H3 CONECT O31 2 C3 C31 CONECT O32 1 C31 CONECT C31 3 O31 O32 C32 CONECT C32 4 C31 C33 1H32 2H32 CONECT C33 4 C32 C34 1H33 2H33 CONECT C34 4 C33 C35 1H34 2H34 CONECT C35 4 C34 C36 1H35 2H35 CONECT C36 4 C35 C37 1H36 2H36 CONECT C37 4 C36 C38 1H37 2H37 CONECT C38 4 C37 C39 1H38 2H38 CONECT C39 4 C38 C3A 1H39 2H39 CONECT C3A 4 C39 C3B 1H3A 2H3A CONECT C3B 4 C3A C3C 1H3B 2H3B CONECT C3C 4 C3B C3D 1H3C 2H3C CONECT C3D 4 C3C C3E 1H3D 2H3D CONECT C3E 4 C3D C3F 1H3E 2H3E CONECT C3F 4 C3E C3G 1H3F 2H3F CONECT C3G 4 C3F C3H 1H3G 2H3G CONECT C3H 4 C3G C3I 1H3H 2H3H CONECT C3I 4 C3H 1H3I 2H3I 3H3I CONECT O21 2 C2 C21 CONECT O22 1 C21 CONECT C21 3 O21 O22 C22 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C2A CONECT C2A 4 C29 1H2A 2H2A C2B CONECT C2B 4 C2A 1H2B 2H2B C2C CONECT C2C 4 C2B 1H2C 2H2C C2D CONECT C2D 4 C2C 1H2D 2H2D C2E CONECT C2E 4 C2D 1H2E 2H2E C2F CONECT C2F 4 C2E 1H2F 2H2F C2G CONECT C2G 4 C2F 1H2G 2H2G C2H CONECT C2H 4 C2G 1H2H 2H2H C2I CONECT C2I 4 C2H 1H2I 2H2I 3H2I CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 1 C3I CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H2 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1HN 1 N CONECT 2HN 1 N CONECT 3HN 1 N 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 3PG 18 CONECT C1 3 C2 O1 O2 CONECT O1 1 C1 CONECT O2 2 C1 HO2 CONECT C2 4 C1 C3 O3 H2 CONECT O3 2 C2 HO3 CONECT C3 4 C2 O1P 1H3 2H3 CONECT O1P 2 C3 P CONECT P 4 O1P O2P O3P O4P CONECT O2P 1 P CONECT O3P 2 P 3HOP CONECT O4P 2 P 4HOP CONECT HO2 1 O2 CONECT H2 1 C2 CONECT HO3 1 O3 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3HOP 1 O3P CONECT 4HOP 1 O4P END HET 3PG 18 HETNAM 3PG 3-PHOSPHOGLYCERIC ACID FORMUL 3PG C3 H7 O7 P1 RESIDUE 3PH 124 CONECT O13 2 H13 P CONECT P 4 O13 O14 O12 O11 CONECT O14 1 P CONECT O12 1 P CONECT O11 2 P C1 CONECT C1 4 O11 1H1 2H1 C2 CONECT C2 4 C1 H2 O21 C3 CONECT O21 2 C2 C21 CONECT C21 3 O21 O22 C22 CONECT O22 1 C21 CONECT C22 4 C21 1H22 2H22 C23 CONECT C23 4 C22 1H23 2H23 C24 CONECT C24 4 C23 1H24 2H24 C25 CONECT C25 4 C24 1H25 2H25 C26 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C2A CONECT C2A 4 C29 1H2A 2H2A C2B CONECT C2B 4 C2A 1H2B 2H2B C2C CONECT C2C 4 C2B 1H2C 2H2C C2D CONECT C2D 4 C2C 1H2D 2H2D C2E CONECT C2E 4 C2D 1H2E 2H2E C2F CONECT C2F 4 C2E 1H2F 2H2F C2G CONECT C2G 4 C2F 1H2G 2H2G C2H CONECT C2H 4 C2G 1H2H 2H2H C2I CONECT C2I 4 C2H 1H2I 2H2I 3H2I CONECT C3 4 C2 1H3 2H3 O31 CONECT O31 2 C3 C31 CONECT C31 3 O31 O32 C32 CONECT O32 1 C31 CONECT C32 4 C31 1H32 2H32 C33 CONECT C33 4 C32 1H33 2H33 C34 CONECT C34 4 C33 1H34 2H34 C35 CONECT C35 4 C34 1H35 2H35 C36 CONECT C36 4 C35 1H36 2H36 C37 CONECT C37 4 C36 1H37 2H37 C38 CONECT C38 4 C37 1H38 2H38 C39 CONECT C39 4 C38 1H39 2H39 C3A CONECT C3A 4 C39 1H3A 2H3A C3B CONECT C3B 4 C3A 1H3B 2H3B C3C CONECT C3C 4 C3B 1H3C 2H3C C3D CONECT C3D 4 C3C 1H3D 2H3D C3E CONECT C3E 4 C3D 1H3E 2H3E C3F CONECT C3F 4 C3E 1H3F 2H3F C3G CONECT C3G 4 C3F 1H3G 2H3G C3H CONECT C3H 4 C3G 1H3H 2H3H C3I CONECT C3I 4 C3H 1H3I 2H3I 3H3I CONECT H13 1 O13 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H2A 1 C2A CONECT 2H2A 1 C2A CONECT 1H2B 1 C2B CONECT 2H2B 1 C2B CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2E 1 C2E CONECT 2H2E 1 C2E CONECT 1H2F 1 C2F CONECT 2H2F 1 C2F CONECT 1H2G 1 C2G CONECT 2H2G 1 C2G CONECT 1H2H 1 C2H CONECT 2H2H 1 C2H CONECT 1H2I 1 C2I CONECT 2H2I 1 C2I CONECT 3H2I 1 C2I CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 1H34 1 C34 CONECT 2H34 1 C34 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3C 1 C3C CONECT 2H3C 1 C3C CONECT 1H3D 1 C3D CONECT 2H3D 1 C3D CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 1H3F 1 C3F CONECT 2H3F 1 C3F CONECT 1H3G 1 C3G CONECT 2H3G 1 C3G CONECT 1H3H 1 C3H CONECT 2H3H 1 C3H CONECT 1H3I 1 C3I CONECT 2H3I 1 C3I CONECT 3H3I 1 C3I END HET 3PH 124 HETSYN 3PH PHOSPHATIDIC ACID HETNAM 3PH 1,2-DIACYL-GLYCEROL-3-SN-PHOSPHATE FORMUL 3PH C39 H76 O8 P1 1- RESIDUE 3PI 74 CONECT C1 4 O1 C6 C2 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 O13 O11 O12 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 1H7 2H7 CONECT C8 4 C7 C9 O14 H8 CONECT C9 4 C8 O15 1H9 2H9 CONECT C10 4 C11 O16 O15 H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 1H12 2H12 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C14 3 O14 O17 C15 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 C17 1H16 2H16 CONECT C17 4 C16 1H17 2H17 3H17 CONECT O14 2 C8 C14 CONECT O15 2 C9 C10 CONECT O16 2 C10 H16 CONECT O17 1 C14 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H10 1 C10 CONECT H16 1 O16 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H8 1 C8 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H11 1 O11 CONECT H1 1 C1 CONECT H6 1 C6 CONECT HO6 1 O6 CONECT H5 1 C5 CONECT H52 1 O52 CONECT H53 1 O53 CONECT H4 1 C4 CONECT HO4 1 O4 CONECT H3 1 C3 CONECT H32 1 O32 CONECT H33 1 O33 CONECT H2 1 C2 CONECT HO2 1 O2 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 3H17 1 C17 END HET 3PI 74 HETNAM 3PI (1S)-2-(1-HYDROXYBUTOXY)-1-{[(HYDROXY{[(2R,3S,5R,6S)- HETNAM 2 3PI 2,4,6-TRIHYDROXY-3,5-BIS(PHOSPHONOOXY)CYCLOHEXYL]OXY} HETNAM 3 3PI PHOSPHORYL)OXY]METHYL}ETHYL BUTYRATE FORMUL 3PI C17 H35 O19 P3 RESIDUE 3PL 20 CONECT C 3 CA H O CONECT O 1 C CONECT CA 4 C CB 1HA 2HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB CD2 CD1 CONECT CD1 3 CG HD1 CE1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 HZ CE2 CONECT CE2 3 CZ HE2 CD2 CONECT CD2 3 CG CE2 HD2 CONECT HZ 1 CZ CONECT HE2 1 CE2 CONECT HD2 1 CD2 CONECT HD1 1 CD1 CONECT HE1 1 CE1 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HA 1 CA CONECT 2HA 1 CA CONECT H 1 C END HET 3PL 20 HETNAM 3PL 3-PHENYLPROPANAL FORMUL 3PL C9 H10 O1 RESIDUE 3PO 18 CONECT PG 4 O1G O2G O3G O3B CONECT O1G 1 PG CONECT O2G 2 PG 2HOG CONECT O3G 2 PG 3HOG CONECT PB 4 O1B O2B O3B O3A CONECT O1B 1 PB CONECT O2B 2 PB 2HOB CONECT O3B 2 PG PB CONECT PA 4 O1A O2A O3A O5* CONECT O1A 1 PA CONECT O2A 2 PA 2HOA CONECT O3A 2 PB PA CONECT O5* 2 PA HO5* CONECT 2HOG 1 O2G CONECT 3HOG 1 O3G CONECT 2HOB 1 O2B CONECT 2HOA 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 1HCB 2HCB CONECT CG 4 CB CD 1HCG 2HCG 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 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCG 1 CG CONECT 2HCG 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 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 1H3 2H3 CONECT O4 2 C3 HO4 CONECT HO2 1 O2 CONECT HO4 1 O4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 END HET 3PY 11 HETNAM 3PY 3-HYDROXYPYRUVIC ACID FORMUL 3PY C3 H4 O4 RESIDUE 3QC 48 CONECT C1 3 C6 C2 C14 CONECT C2 4 C1 N3 1H2 2H2 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 C17 C20 H19 CONECT C20 3 C19 O28 C21 CONECT C21 3 C20 C22 H21 CONECT C22 3 C21 C23 H22 CONECT O28 2 C20 H28 CONECT C33 4 C14 1H33 2H33 3H33 CONECT N3 3 C2 C38 C4 CONECT C4 4 N3 C5 1H4 2H4 CONECT C5 4 C4 C17 C6 H5 CONECT C6 3 C1 C11 C5 CONECT C17 3 C19 C5 C23 CONECT C23 3 C22 C17 H23 CONECT C29 4 C13 1H29 2H29 3H29 CONECT C38 3 N3 N39 O48 CONECT N39 3 C38 C40 C44 CONECT C40 4 N39 1H40 2H40 3H40 CONECT C44 4 N39 1H44 2H44 3H44 CONECT O48 1 C38 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 3H40 1 C40 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 1 C44 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT H5 1 C5 CONECT H19 1 C19 CONECT H28 1 O28 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1H33 1 C33 CONECT 2H33 1 C33 CONECT 3H33 1 C33 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT H12 1 C12 CONECT H11 1 C11 END HET 3QC 48 HETNAM 3QC (4R)-4-(3-HYDROXYPHENYL)-N,N,7,8-TETRAMETHYL-3,4- HETNAM 2 3QC DIHYDROISOQUINOLINE-2(1H)-CARBOXAMIDE FORMUL 3QC C20 H24 N2 O2 RESIDUE 3SA 66 CONECT C1X 4 C2X H1X O1X O5X CONECT C2X 4 C1X C3X H2X O2X CONECT C3X 4 C2X C4X H3X O3X CONECT C4X 4 C3X O4X H4X C5X CONECT C5X 4 C4X O5X H5X C6X CONECT C6X 4 C5X 1H6X 2H6X O6X 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 H1Y O5Y CONECT C2Y 4 C1Y C3Y H2Y O2Y CONECT C3Y 4 C2Y C4Y H3Y O3Y CONECT C4Y 4 C3Y N4Y H1 C5Y CONECT C5Y 4 C4Y O5Y H5Y C6Y CONECT C6Y 4 C5Y 1H6Y 2H6Y 3H6Y 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 C6Z H1Z C2Z CONECT C2Z 4 C1Z H2Z O2Z C3Z CONECT O2Z 2 C2Z H7 CONECT C3Z 4 C2Z H3Z O3Z C4Z CONECT O3Z 2 C3Z H8 CONECT C4Z 4 C3Z C5Z H4Z O4Z CONECT O4Z 2 C4Z H9 CONECT C5Z 3 C4Z C7Z C6Z CONECT C6Z 3 C1Z C5Z H6Z CONECT C7Z 4 C5Z O7Z 1H7Z 2H7Z CONECT O7Z 2 C7Z H7Z CONECT H7Z 1 O7Z CONECT 1H7Z 1 C7Z CONECT 2H7Z 1 C7Z CONECT H6Z 1 C6Z CONECT H1Z 1 C1Z CONECT H4Y 1 N4Y CONECT H1 1 C4Y CONECT H3Y 1 C3Y CONECT H2 1 O3Y CONECT H2Y 1 C2Y CONECT H3 1 O2Y CONECT H1Y 1 C1Y CONECT H5Y 1 C5Y CONECT 1H6Y 1 C6Y CONECT 2H6Y 1 C6Y CONECT 3H6Y 1 C6Y CONECT H4X 1 C4X CONECT H3X 1 C3X CONECT H4 1 O3X CONECT H2X 1 C2X CONECT H5 1 O2X CONECT H1X 1 C1X CONECT H6 1 O1X CONECT H5X 1 C5X CONECT 1H6X 1 C6X CONECT 2H6X 1 C6X CONECT H6X 1 O6X CONECT H2Z 1 C2Z CONECT H7 1 O2Z CONECT H3Z 1 C3Z CONECT H8 1 O3Z CONECT H4Z 1 C4Z CONECT H9 1 O4Z END HET 3SA 66 HETSYN 3SA 4-O-(4,6-DIDEOXY-4-{[4,5,6-TRIHYDROXY-3- HETSYN 2 3SA (HYDROXYMETHYL)CYCLOHEX-2-EN-1-YL]AMINO}-BETA-D-LYXO- HETSYN 3 3SA HEXOPYRANOSYL)-ALPHA-D-ERYTHRO-HEXOPYRANOSE HETNAM 3SA ACARBOSE DERIVED TRISACCHARIDE FORMUL 3SA C19 H33 N1 O13 RESIDUE 3SL 16 CONECT O11 2 H11 C1 CONECT C1 3 O11 O12 C2 CONECT O12 1 C1 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 1H3 2H3 S 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 1H3 1 C3 CONECT 2H3 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 3SP 65 CONECT C1 3 C2 S5 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C9 S5 CONECT S5 2 C1 C4 CONECT C6 3 C1 N7 N8 CONECT N7 2 C6 HN7 CONECT N8 3 C6 1HN8 2HN8 CONECT C9 4 C4 N10 1H9 2H9 CONECT N10 3 C9 C11 HN10 CONECT C11 3 N10 C13 O12 CONECT O12 1 C11 CONECT C13 4 C11 C14 N17 H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 1H15 2H15 CONECT C16 4 C15 N17 1H16 2H16 CONECT N17 3 C13 C16 C18 CONECT C18 3 N17 C20 O19 CONECT O19 1 C18 CONECT C20 4 C18 N21 H20 C24 CONECT N21 3 C20 C22 HN21 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 3 C22 O31 O32 CONECT C24 4 C20 1H24 2H24 C25 CONECT C25 4 C24 H25 C26 C30 CONECT C26 4 C25 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 C28 CONECT C28 4 C27 1H28 2H28 C29 CONECT C29 4 C28 1H29 2H29 C30 CONECT C30 4 C25 C29 1H30 2H30 CONECT O31 2 C23 HO31 CONECT O32 1 C23 CONECT HO31 1 O31 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT HN21 1 N21 CONECT H20 1 C20 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H13 1 C13 CONECT HN10 1 N10 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H3 1 C3 CONECT H2 1 C2 CONECT HN7 1 N7 CONECT 1HN8 1 N8 CONECT 2HN8 1 N8 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H25 1 C25 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 END HET 3SP 65 HETNAM 3SP N-(CARBOXYMETHYL)-3-CYCLOHEXYL-D-ALANYL-N-({5-[(E)- HETNAM 2 3SP AMINO(IMINO)METHYL]THIEN-2-YL}METHYL)-L-PROLINAMIDE FORMUL 3SP C22 H33 N5 O4 S1 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 1HN3 2HN3 CONECT C5 3 C3 C7 H5 CONECT C7 3 C5 N1 H7 CONECT N1 3 C1 C7 C4 CONECT C4 4 N1 O2 C6 H4 CONECT C6 4 C4 S1 1H6 2H6 CONECT O2 2 C4 C2 CONECT C2 4 O2 C8 S1 H2 CONECT S1 2 C6 C2 CONECT C8 4 C2 O3 1H8 2H8 CONECT O3 2 C8 HO3 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT H5 1 C5 CONECT H7 1 C7 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H2 1 C2 CONECT 1H8 1 C8 CONECT 2H8 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- HETNAM 2 3TC YL]PYRIMIDIN-2(1H)-ONE FORMUL 3TC C8 H11 N3 O3 S1 RESIDUE 3TH 35 CONECT CL 1 C2 CONECT C2 3CL S10 C3 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C5 C9 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C11 N7 CONECT N7 3 C6 C9 HN7 CONECT C9 3 C4 N7 S10 CONECT S10 2 C2 C9 CONECT C11 3 C6 N13 O12 CONECT O12 1 C11 CONECT N13 3 C11 C14 HN13 CONECT C14 4 N13 C23 H14 C15 CONECT C15 4 C14 1H15 2H15 C16 CONECT C16 3 C15 C21 C17 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 HN22 C23 CONECT C23 3 C14 N22 O24 CONECT O24 1 C23 CONECT HN22 1 N22 CONECT H14 1 C14 CONECT HN13 1 N13 CONECT H5 1 C5 CONECT H3 1 C3 CONECT HN7 1 N7 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H18 1 C18 CONECT H17 1 C17 END HET 3TH 35 HETNAM 3TH 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3- HETNAM 2 3TH YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE FORMUL 3TH C16 H12 N3 O2 CL1 S1 RESIDUE 3TL 130 CONECT N1 3 C1 C11 HN1 CONECT C1 4 N1 C2 C3 H1 CONECT N2 3 C10 C19 HN2 CONECT C2 4 C1 C52 O1 H2 CONECT C3 4 C1 C4 1H3 2H3 CONECT C4 3 C3 C9 C5 CONECT C5 3 C4 C6 H5 CONECT O1 2 C2 HO1 CONECT C6 3 C5 C7 H6 CONECT C7 3 C6 C8 H7 CONECT O2 1 C11 CONECT C8 3 C7 C9 H8 CONECT C9 3 C4 C8 H9 CONECT C10 4 N2 C11 C12 H10 CONECT C11 3 N1 O2 C10 CONECT C12 4 C10 CG1 CG2 H12 CONECT C13 3 C C14 H13 CONECT C14 3 C13 C15 H14 CONECT N4 3 C18 C31 HN4 CONECT C15 3 C14 C16 H15 CONECT C16 3 C15 C17 H16 CONECT C17 3 C16 C H17 CONECT O4 1 C19 CONECT C18 4 N4 C20 C19 H18 CONECT C19 3 N2 O4 C18 CONECT C20 4 C18 1H20 2H20 3H20 CONECT O58 1 C81 CONECT C81 3 O58 O59 N54 CONECT O59 2 C81 CA5 CONECT CA5 4 O59 C50 1HA5 2HA5 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 N54 3 C81 C68 HN54 CONECT C68 4 N54 C69 C70 H68 CONECT C70 4 C68 1H70 2H70 3H70 CONECT C69 3 C68 O54 N52 CONECT O54 1 C69 CONECT N52 3 C69 C60 HN52 CONECT C60 4 N52 C62 C61 H60 CONECT C62 4 C60 CG6 CG5 H62 CONECT CG6 4 C62 1HG6 2HG6 3HG6 CONECT CG5 4 C62 1HG5 2HG5 3HG5 CONECT C61 3 C60 O52 N51 CONECT O52 1 C61 CONECT N51 3 C61 C51 HN51 CONECT C51 4 N51 C53 C52 H51 CONECT C53 4 C51 C54 1H53 2H53 CONECT C54 3 C53 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 C52 4 C2 C51 O51 H52 CONECT O51 2 C52 HO51 CONECT CG2 4 C12 1HG2 2HG2 3HG2 CONECT CG1 4 C12 1HG1 2HG1 3HG1 CONECT C31 3 N4 O8 O9 CONECT O8 1 C31 CONECT O9 2 C31 CA CONECT CA 4 O9 C 1HA 2HA CONECT C 3 C13 C17 CA CONECT HN1 1 N1 CONECT H1 1 C1 CONECT HN2 1 N2 CONECT H2 1 C2 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H5 1 C5 CONECT HO1 1 O1 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 H13 1 C13 CONECT H14 1 C14 CONECT HN4 1 N4 CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 3H20 1 C20 CONECT 1HA5 1 CA5 CONECT 2HA5 1 CA5 CONECT H63 1 C63 CONECT H64 1 C64 CONECT H65 1 C65 CONECT H66 1 C66 CONECT H67 1 C67 CONECT HN54 1 N54 CONECT H68 1 C68 CONECT 1H70 1 C70 CONECT 2H70 1 C70 CONECT 3H70 1 C70 CONECT HN52 1 N52 CONECT H60 1 C60 CONECT H62 1 C62 CONECT 1HG6 1 CG6 CONECT 2HG6 1 CG6 CONECT 3HG6 1 CG6 CONECT 1HG5 1 CG5 CONECT 2HG5 1 CG5 CONECT 3HG5 1 CG5 CONECT HN51 1 N51 CONECT H51 1 C51 CONECT 1H53 1 C53 CONECT 2H53 1 C53 CONECT H55 1 C55 CONECT H56 1 C56 CONECT H57 1 C57 CONECT H58 1 C58 CONECT H59 1 C59 CONECT H52 1 C52 CONECT HO51 1 O51 CONECT 1HG2 1 CG2 CONECT 2HG2 1 CG2 CONECT 3HG2 1 CG2 CONECT 1HG1 1 CG1 CONECT 2HG1 1 CG1 CONECT 3HG1 1 CG1 CONECT 1HA 1 CA CONECT 2HA 1 CA END HET 3TL 130 HETNAM 3TL BENZYL (2S,5S,8S,9R,10R,11S,14S,17S)-8,11-DIBENZYL-9, HETNAM 2 3TL 10-DIHYDROXY-5,14-DIISOPROPYL-3,6,13,16-TETRAOXO-4,7, HETNAM 3 3TL 12,15-TETRAAZAOCTADECANE-2,17-DIYLDICARBAMATE FORMUL 3TL C50 H64 N6 O10 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 1HN6 2HN6 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 1H37 2H37 3H37 CONECT C44 4 C1 1H44 2H44 3H44 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 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 3H37 1 C37 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT 3H44 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- HETNAM 2 3TP OXADIAZOL-5-YL}-1-OXO-1-PYRROLIDIN-1-YLBUTAN-2-AMINE FORMUL 3TP C17 H22 N4 O4 S1 RESIDUE 3TR 10 CONECT N1 3 N2 C5 HN1 CONECT N2 2 N1 C3 CONECT C3 3 N2 N3A N4 CONECT N4 2 C3 C5 CONECT C5 3 N1 N4 H5 CONECT N3A 3 C3 1H3A 2H3A CONECT 1H3A 1 N3A CONECT 2H3A 1 N3A CONECT HN1 1 N1 CONECT H5 1 C5 END HET 3TR 10 HETNAM 3TR 3-AMINO-1,2,4-TRIAZOLE FORMUL 3TR C2 H4 N4 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 1HT3 2HT3 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 HA 1 CA CONECT H3 1 C3 CONECT H6 1 C6 CONECT HNB 1 NB1 CONECT HB8 1 CT5 CONECT HB7 1 CT6 CONECT HB6 1 CT7 CONECT HB5 1 CT8 CONECT HB4 1 CT9 CONECT HN1 1 N CONECT HB2 1 CB CONECT HB1 1 CB CONECT H 1 N CONECT HD 1 O4 CONECT 1HT3 1 CT3 CONECT 2HT3 1 CT3 CONECT HXT 1 OXT END HET 3TY 40 HETNAM 3TY 3-[(3E)-3-(BENZYLHYDRAZONO)-4-HYDROXY-6-OXOCYCLOHEXA- HETNAM 2 3TY 1,4-DIEN-1-YL]-L-ALANINE FORMUL 3TY C16 H17 N3 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 1H51 2H51 CONECT C54 4 C51 1H54 2H54 3H54 CONECT C11 4 C36 C15 C35 C14 CONECT C15 4 C11 C44 1H15 2H15 CONECT C44 4 C15 N39 1H44 2H44 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 1H23 2H23 3H23 CONECT C22 4 C20 1H22 2H22 3H22 CONECT C21 4 C20 1H21 2H21 3H21 CONECT C14 3 C11 O46 O47 CONECT O47 2 C14 C50 CONECT C50 4 O47 C60 1H50 2H50 CONECT C60 4 C50 1H60 2H60 3H60 CONECT O46 1 C14 CONECT C35 4 C11 C2 1H35 2H35 CONECT C2 3 C35 C6 C5 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 1H54 1 C54 CONECT 2H54 1 C54 CONECT 3H54 1 C54 CONECT 1H51 1 C51 CONECT 2H51 1 C51 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H39 1 N39 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 3H22 1 C22 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 3H21 1 C21 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT HN 1 N CONECT H34 1 O34 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 1H60 1 C60 CONECT 2H60 1 C60 CONECT 3H60 1 C60 END HET 3UN 65 HETNAM 3UN (4-{4-[(TERT-BUTOXYCARBONYL)AMINO]-2,2- HETNAM 2 3UN BIS(ETHOXYCARBONYL)BUTYL}PHENYL)SULFAMIC ACID FORMUL 3UN C21 H32 N2 O9 S1 RESIDUE 3YP 26 CONECT CAF 4 CAC CAK 1HAF 2HAF CONECT CAC 4 CAF CAD 1HAC 2HAC CONECT CAD 4 CAC CAG 1HAD 2HAD CONECT CAG 4 CAD CAK 1HAG 2HAG CONECT CAK 4 CAF CAG CAH HAK CONECT CAH 4 CAK CAE 1HAH 2HAH CONECT CAE 4 CAH CAJ 1HAE 2HAE CONECT CAJ 3 CAE NAI OAA CONECT OAA 1 CAJ CONECT NAI 3 CAJ OAB HAI CONECT OAB 2 NAI HAB CONECT HAB 1 OAB CONECT HAI 1 NAI CONECT 1HAE 1 CAE CONECT 2HAE 1 CAE CONECT 1HAH 1 CAH CONECT 2HAH 1 CAH CONECT HAK 1 CAK CONECT 1HAG 1 CAG CONECT 2HAG 1 CAG CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HAF 1 CAF CONECT 2HAF 1 CAF END HET 3YP 26 HETNAM 3YP 3-CYCLOPENTYL-N-HYDROXYPROPANAMIDE FORMUL 3YP C8 H15 N1 O2 RESIDUE 406 73 CONECT C1 3 C41 C2 C6 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 H3 CONECT C4 3 C3 C11 C5 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 1H11 2H11 CONECT N12 3 C11 C13 C16 CONECT C13 4 N12 C14 1H13 2H13 CONECT C14 4 C13 C15 1H14 2H14 CONECT C15 4 C14 C16 N17 H15 CONECT C16 4 N12 C15 1H16 2H16 CONECT N17 3 C15 C18 C19 CONECT C18 4 N17 1H18 2H18 3H18 CONECT C19 4 N17 1H19 2H19 3H19 CONECT N20 2 C25 C21 CONECT C21 3 N20 N22 H21 CONECT N22 2 C21 C23 CONECT C23 3 N22 C24 H23 CONECT C24 3 C23 C26 C25 CONECT C25 3 N20 C24 H25 CONECT C26 3 C24 C31 N27 CONECT N27 2 C26 C28 CONECT C28 3 N27 N32 N29 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 C39 C38 CONECT C38 3 N32 C33 C37 CONECT C39 4 C37 1H39 2H39 3H39 CONECT N40 3 C34 C41 H40 CONECT C41 3 C1 N40 O42 CONECT O42 1 C41 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 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 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 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- HETNAM 3 406 (TRIFLUOROMETHYL)BENZAMIDE FORMUL 406 C30 H31 N8 O1 F3 RESIDUE 412 37 CONECT C01 3 C06 C02 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 1H07 2H07 CONECT C08 4 C07 N16 1H08 2H08 CONECT B 3 C04 O13 O10 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 B C12 CONECT C14 4 C11 O15 1H14 2H14 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 1H19 2H19 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 1 N19 CONECT H16 1 N16 CONECT 1H08 1 C08 CONECT 2H08 1 C08 CONECT 1H07 1 C07 CONECT 2H07 1 C07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H02 1 C02 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 END HET 412 37 HETNAM 412 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL) HETNAM 2 412 PHENETHYL)GUANIDINE FORMUL 412 C12 H18 N3 O3 B1 RESIDUE 413 69 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 1 C1 CONECT N1 3 C1 1H1N 2H1N 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 1H15 2H15 3H15 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 1H16 2H16 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 H8 1 C8 CONECT H23 1 C23 CONECT H25 1 C25 CONECT H29 1 C29 CONECT H26 1 C26 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H40 1 O40 CONECT H3 1 N3 CONECT HA 1 C4 CONECT H6 1 C6 CONECT HB 1 C3 CONECT H7 1 C7 CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT H14 1 C14 CONECT H10 1 C10 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H11 1 C11 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H22 1 C22 CONECT H18 1 C18 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 END HET 413 69 HETNAM 413 (S)-[(R)-2-(4-BENZYLOXY-3-METHOXY-PHENYL)-2-(4- HETNAM 2 413 CARBAMIMIDOYL-PHENYLAMINO)-ACETYLAMINO]-PHENYL-ACETIC HETNAM 3 413 ACID FORMUL 413 C31 H29 N4 O5 RESIDUE 417 48 CONECT C1 3 C2 C6 H1 CONECT C2 3 C1 F37 C3 CONECT C3 3 C2 C9 C4 CONECT C4 3 C3 C5 H4 CONECT C5 3 C4 C6 F36 CONECT C6 3 C1 C5 F43 CONECT C9 4 C3 C14 C10 H9 CONECT C10 4 C9 C11 1H10 2H10 CONECT C11 4 C10 C12 1H11 2H11 CONECT C12 4 C11 C13 N21 H12 CONECT C13 4 C12 C14 1H13 2H13 CONECT C14 4 C9 C13 N38 H14 CONECT N21 3 C12 C22 C26 CONECT C22 4 N21 C23 1H22 2H22 CONECT C23 4 C22 N24 1H23 2H23 CONECT N24 3 C23 C33 C25 CONECT C25 3 N24 N35 C26 CONECT C26 4 N21 C25 1H26 2H26 CONECT C33 3 N24 C39 N34 CONECT N34 2 C33 N35 CONECT N35 2 C25 N34 CONECT F36 1 C5 CONECT F37 1 C2 CONECT N38 3 C14 1H38 2H38 CONECT C39 4 C33 F41 F40 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 C14 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H38 1 N38 CONECT 2H38 1 N38 END HET 417 48 HETNAM 417 (1S,2R,5S)-5-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4] HETNAM 2 417 TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-2-(2,4,5- HETNAM 3 417 TRIFLUOROPHENYL)CYCLOHEXANAMINE FORMUL 417 C18 H19 N5 F6 RESIDUE 418 84 CONECT O6 2 HO6 C24 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 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C5 H6 C1 CONECT C1 3 C2 C6 H1 CONECT C7 4 C5 1H7 2H7 C9 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O4 O23 CONECT O4 1 C10 CONECT O23 2 C10 C40 CONECT C40 4 O23 1H40 2H40 C41 CONECT C41 3 C40 H41 C42 CONECT C42 3 C41 1H42 2H42 CONECT C11 3 C9 O8 N2 CONECT O8 1 C11 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C15 4 C13 1H15 2H15 C14 CONECT C14 4 C15 1H14 2H14 O1 CONECT O1 2 C14 C32 CONECT C32 3 O1 C33 C37 CONECT C33 3 C32 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 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 1H39 2H39 3H39 CONECT C26 3 N4 C27 C25 CONECT C27 3 C26 H27 C28 CONECT C28 3 C27 H28 C29 CONECT C29 3 C28 H29 C30 CONECT C30 3 C29 H30 C25 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 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- HETSYN 3 418 BUTYLOXY-(6-HYDROXY-BENZOIC ACID METHYL ESTER) HETNAM 418 2-{4-[2-(S)-ALLYLOXYCARBONYLAMINO-3-{4-[(2-CARBOXY- HETNAM 2 418 PHENYL)-OXALYL-AMINO]-PHENYL}-PROPIONYLAMINO]-BUTOXY}- HETNAM 3 418 6-HYDROXY-BENZOIC ACID METHYL ESTER FORMUL 418 C34 H35 N3 O12 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 C25 C10 CONECT C10 3 C1 C9 H10 CONECT C11 3 C4 N12 N13 CONECT N12 3 C11 1H12 2H12 CONECT N13 2 C11 H13 CONECT N14 3 C7 C15 H14 CONECT C15 3 N14 O17 C16 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 O24 C22 CONECT C22 3 C16 C21 C23 CONECT C23 4 C22 1H23 2H23 3H23 CONECT O24 2 C21 H24 CONECT C25 3 C9 O27 O26 CONECT O26 1 C25 CONECT O27 2 C25 C28 CONECT C28 4 O27 1H28 2H28 3H28 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT H8 1 C8 CONECT H14 1 N14 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H20 1 C20 CONECT H24 1 O24 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT H5 1 C5 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H10 1 C10 CONECT 1H12 1 N12 CONECT 2H12 1 N12 CONECT H13 1 N13 END HET 421 47 HETSYN 421 METHYL 6-[AMINO(IMINO)METHYL]-4-[(3-HYDROXY-2- HETSYN 2 421 METHYLBENZOYL)AMINO]-2-NAPHTHOATE HETNAM 421 6-CARBAMIMIDOYL-4-(3-HYDROXY-2-METHYL-BENZOYLAMINO)- HETNAM 2 421 NAPHTHALENE-2-CARBOXYLIC ACID METHYL ESTER FORMUL 421 C21 H19 N3 O4 RESIDUE 422 53 CONECT C1 3 C6 C7 C2 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 N18 C15 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 1H7 2H7 CONECT N2 3 C7 C8 C9 CONECT C8 4 N2 C13 1H8 2H8 CONECT C9 4 N2 C10 1H9 2H9 CONECT C10 4 C9 C17 1H10 2H10 CONECT C13 4 C8 C17 1H13 2H13 CONECT C17 4 C10 C13 C18 H17 CONECT C18 4 C17 N3 1H18 2H18 CONECT N3 3 C18 1HN3 2HN3 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 END HET 422 53 HETNAM 422 3-(5-{[4-(AMINOMETHYL)PIPERIDIN-1-YL]METHYL}-1H-INDOL- HETNAM 2 422 2-YL)-1H-INDAZOLE-6-CARBONITRILE FORMUL 422 C23 H24 N6 RESIDUE 426 51 CONECT N18 2 H18 C17 CONECT C17 3 N18 N19 C4 CONECT N19 3 C17 1H19 2H19 CONECT C4 3 C17 C5 C3 CONECT C5 3 C4 H5 C6 CONECT C6 3 C5 C10 C1 CONECT C10 3 C6 H10 C11 CONECT C11 3 C10 H11 C12 CONECT C12 3 C11 C13 C20 CONECT C13 3 C12 H13 C1 CONECT C1 3 C6 C13 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C4 C2 H3 CONECT C20 3 C12 O23 N21 CONECT O23 1 C20 CONECT N21 3 C20 H21 C22 CONECT C22 3 N21 C28 C24 CONECT C28 3 C22 H28 C27 CONECT C27 3 C28 H27 C26 CONECT C26 3 C27 H26 C25 CONECT C25 3 C26 O33 C24 CONECT O33 2 C25 C34 CONECT C34 4 O33 H34 C38 C35 CONECT C38 4 C34 1H38 2H38 C37 CONECT C37 4 C38 1H37 2H37 C36 CONECT C36 4 C37 1H36 2H36 C35 CONECT C35 4 C34 C36 1H35 2H35 CONECT C24 3 C22 C25 H24 CONECT H18 1 N18 CONECT 1H19 1 N19 CONECT 2H19 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 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H37 1 C37 CONECT 2H37 1 C37 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 1 C35 CONECT H24 1 C24 END HET 426 51 HETSYN 426 6-[N-(3-CYCLOPENTYLOXYPHENYL)CARBAMYL]-2- HETSYN 2 426 NAPHTHALENECARBOXAMIDINE HETNAM 426 6-[(Z)-AMINO(IMINO)METHYL]-N-[3-(CYCLOPENTYLOXY) HETNAM 2 426 PHENYL]-2-NAPHTHAMIDE FORMUL 426 C23 H23 N3 O2 RESIDUE 427 31 CONECT C01 3 C06 C02 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 O13 O10 CONECT O10 2 B C11 CONECT C11 4 O10 C12 C14 H11 CONECT C12 4 C11 O13 1H12 2H12 CONECT O13 2 B C12 CONECT C14 4 C11 O15 1H14 2H14 CONECT O15 2 C14 H15 CONECT N16 2 C08 H16 CONECT N17 3 C08 1H17 2H17 CONECT H16 1 N16 CONECT 1H17 1 N17 CONECT 2H17 1 N17 CONECT H07 1 N07 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H03 1 C03 CONECT H02 1 C02 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H11 1 C11 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H15 1 O15 END HET 427 31 HETNAM 427 (R)-1-(4-(4-(HYDROXYMETHYL)-1,3,2-DIOXABOROLAN-2-YL) HETNAM 2 427 PHENYL)GUANIDINE FORMUL 427 C10 H14 N3 O3 B1 RESIDUE 429 67 CONECT C1 3 C6 C2 O2 CONECT C2 3 C1 O5 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 C7 CONECT C6 3 C1 C5 H6 CONECT O5 2 C2 C8 CONECT C9 4 C7 H9 N1 C11 CONECT N1 3 C9 HN1 C10 CONECT C10 3 N1 O4 C23 CONECT C11 3 C9 O8 N2 CONECT N2 3 C11 HN2 C12 CONECT C12 4 N2 1H12 2H12 C13 CONECT C13 4 C12 1H13 2H13 C15 CONECT C14 4 C15 1H14 2H14 O1 CONECT C15 4 C13 C14 1H15 2H15 CONECT O1 2 C14 C32 CONECT O4 1 C10 CONECT C23 4 C10 1H23 2H23 3H23 CONECT C8 4 O5 C24 1H8 2H8 CONECT O8 1 C11 CONECT C7 4 C5 C9 1H7 2H7 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 H33 C34 CONECT C34 3 C33 H34 C35 CONECT C35 3 C34 H35 C36 CONECT C36 3 C35 O13 C37 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 1H39 2H39 3H39 CONECT O13 2 C36 H13 CONECT O2 2 C1 HO2 CONECT HO6 1 O6 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO2 1 O2 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT HN1 1 N1 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT HN2 1 N2 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H13 1 O13 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 3H39 1 C39 END HET 429 67 HETSYN 429 COMPOUND 20 HETNAM 429 2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY- HETNAM 2 429 PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID HETNAM 3 429 METHYL ESTER FORMUL 429 C25 H30 N2 O10 RESIDUE 42B 17 CONECT N1 3 C6 1H1N 2H1N 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 1H5C 2H5C CONECT C6 4 N1 C5 1H6C 2H6C CONECT O31 2 C3 HO' CONECT 1H1N 1 N1 CONECT 2H1N 1 N1 CONECT 1H6C 1 C6 CONECT 2H6C 1 C6 CONECT H4 1 C4 CONECT HA 1 O4 CONECT 1H5C 1 C5 CONECT 2H5C 1 C5 CONECT HO' 1 O31 END HET 42B 17 HETNAM 42B 4-AMINO-2-HYDROXYBUTANOIC ACID FORMUL 42B C4 H9 N1 O3 RESIDUE 433 66 CONECT C1A 3 O1C O1B C1D CONECT O1C 1 C1A CONECT O1B 2 C1A 1HOB CONECT C1D 4 C1A C1X C1Y O1E CONECT C1X 4 C1D 1H1X 2H1X 3H1X CONECT C1Y 4 C1D 1H1Y 2H1Y 3H1Y CONECT O1E 2 C1D C1F CONECT C1F 3 O1E C1G C1H CONECT C1G 3 C1F C1I 1H1G CONECT C1I 3 C1G C1K 1H1I CONECT C1K 3 C1I C1J C1L CONECT C1J 3 C1K C1H 1H1J CONECT C1H 3 C1F C1J 1H1H CONECT C1L 4 C1K C1M 1H1L 2H1L CONECT C1M 4 C1L C1N 1H1M 2H1M CONECT C1N 4 C1M N2B 1H1N 2H1N CONECT N2B 3 C1N C2C C2A CONECT C2C 4 N2B C2D 1H2C 2H2C CONECT C2A 3 N2B O2A N3A CONECT O2A 1 C2A CONECT N3A 3 C2A C3B 1HN3 CONECT C3B 3 N3A C3C C3D CONECT C3C 3 C3B C3E 1H3C CONECT C3E 3 C3C C3G 1H3E CONECT C3G 3 C3E C3F 1H3G 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 1H2D 2H2D CONECT C2E 3 C2D C2F C2G CONECT C2F 3 C2E CL2F C2H CONECT CL2F 1 C2F CONECT C2H 3 C2F C2J 1H2H CONECT C2J 3 C2H C2I 1H2J CONECT C2I 3 C2J C2G 1H2I CONECT C2G 3 C2E C2I F2G CONECT F2G 1 C2G CONECT 1HOB 1 O1B CONECT 1H1Y 1 C1Y CONECT 2H1Y 1 C1Y CONECT 3H1Y 1 C1Y CONECT 1H1X 1 C1X CONECT 2H1X 1 C1X CONECT 3H1X 1 C1X CONECT 1H1H 1 C1H CONECT 1H1J 1 C1J CONECT 1H1G 1 C1G CONECT 1H1I 1 C1I CONECT 1H1L 1 C1L CONECT 2H1L 1 C1L CONECT 1H1M 1 C1M CONECT 2H1M 1 C1M CONECT 1H1N 1 C1N CONECT 2H1N 1 C1N CONECT 1H2C 1 C2C CONECT 2H2C 1 C2C CONECT 1H2D 1 C2D CONECT 2H2D 1 C2D CONECT 1H2I 1 C2I CONECT 1H2J 1 C2J CONECT 1H2H 1 C2H CONECT 1H3G 1 C3G CONECT 1H3E 1 C3E CONECT 1H3C 1 C3C CONECT 1HN3 1 N3A END HET 433 66 HETSYN 433 GW2433 HETNAM 433 2-(4-{3-[1-[2-(2-CHLORO-6-FLUORO-PHENYL)-ETHYL]-3-(2, HETNAM 2 433 3-DICHLORO-PHENYL)-UREIDO]-PROPYL}-PHENOXY)-2-METHYL- HETNAM 3 433 PROPIONIC ACID FORMUL 433 C28 H28 N2 O4 CL3 F1 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 1H3 2H3 3H3 CONECT CL1 1 C51 CONECT CL2 1 C53 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 3H3 1 C3 CONECT H15 1 C15 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H1 1 C1 CONECT H6 1 C6 CONECT H8 1 C8 CONECT H49 1 C49 CONECT H55 1 C55 CONECT H57 1 C57 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 H26 1 O26 END HET 434 60 HETSYN 434 BILH 434 HETNAM 434 SPIRO[3-CARBOXY-4-{(4-[1,2,3]THIADIAZOL-4-YL-PHENYL)- HETNAM 2 434 AMINO-CARBONYL} -5-[3,4-DICHLORO-PHENYL]- HETNAM 3 434 TETRAHYDROFURAN-2,2'-5-METHYL-INDAN-1,3-DIONE] FORMUL 434 C29 H19 N3 O6 CL2 S1 RESIDUE 43A 41 CONECT C1 3 C6 C2 O7 CONECT C2 3 C1 O8 C3 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 1H9 2H9 3H9 CONECT C10 3 C4 C15 C11 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 O19 C18 CONECT C18 3 C13 C17 C20 CONECT O19 1 C17 CONECT C20 3 C18 C21 H20 CONECT C21 3 C20 C25 N22 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 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 1 C9 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT HO7 1 O7 CONECT H15 1 C15 CONECT H14 1 C14 CONECT H11 1 C11 CONECT H16 1 N16 CONECT H20 1 C20 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H23 1 C23 CONECT H22 1 N22 END HET 43A 41 HETNAM 43A (3Z)-6-(4-HYDROXY-3-METHOXYPHENYL)-3-(1H-PYRROL-2- HETNAM 2 43A YLMETHYLENE)-1,3-DIHYDRO-2H-INDOL-2-ONE FORMUL 43A C20 H16 N2 O3 RESIDUE 43B 78 CONECT C8 4 C9 HD1 HD2 C4 CONECT C9 4 C8 C10 HE1 HE2 CONECT C10 3 C9 S11 N14 CONECT S11 2 C10 C12 CONECT C12 3 S11 C18 C13 CONECT C13 3 C12 N14 C15 CONECT N14 2 C10 C13 CONECT C15 3 C13 C16 HF CONECT C16 3 C15 C19 C17 CONECT C17 3 C16 HG C18 CONECT C18 3 C12 C17 HH CONECT C19 3 C16 C24 C20 CONECT C20 3 C19 HI1 C21 CONECT C21 3 C20 C22 HJ1 CONECT C22 3 C21 C25 C23 CONECT C23 3 C22 HJ2 C24 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 N40 C35 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 H40 C41 CONECT C41 4 N40 HN1 HN2 C42 CONECT C42 4 C41 HO1 HO2 S43 CONECT S43 2 C42 C44 CONECT C44 3 S43 C49 C45 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 C6 HA C2 CONECT C2 3 C1 HB1 C3 CONECT C3 3 C2 C4 HC1 CONECT C4 3 C8 C3 C5 CONECT C5 3 C4 HC2 C6 CONECT C6 3 C1 C5 HB2 CONECT H40 1 N40 CONECT HK 1 C32 CONECT HM 1 C36 CONECT HL 1 C35 CONECT H26 1 N26 CONECT HJ2 1 C23 CONECT HI2 1 C24 CONECT HI1 1 C20 CONECT HJ1 1 C21 CONECT HG 1 C17 CONECT HH 1 C18 CONECT HF 1 C15 CONECT HE1 1 C9 CONECT HE2 1 C9 CONECT HD1 1 C8 CONECT HD2 1 C8 CONECT HC2 1 C5 CONECT HB2 1 C6 CONECT HA 1 C1 CONECT HB1 1 C2 CONECT HC1 1 C3 CONECT HN1 1 C41 CONECT HN2 1 C41 CONECT HO1 1 C42 CONECT HO2 1 C42 CONECT HP2 1 C49 CONECT HQ2 1 C48 CONECT HR 1 C47 CONECT HQ1 1 C46 CONECT HP1 1 C45 END HET 43B 78 HETNAM 43B 3-NITRO-N-{4-[2-(2-PHENYLETHYL)-1,3-BENZOTHIAZOL-5-YL] HETNAM 2 43B BENZOYL}-4-{[2-(PHENYLSULFANYL)ETHYL]AMINO} HETNAM 3 43B BENZENESULFONAMIDE FORMUL 43B C36 H30 N4 O5 S3 RESIDUE 43P 34 CONECT OAQ 2 HAQ CAF CONECT CAF 3 OAQ CAC CAJ CONECT CAJ 3 CAF CAL HAJ CONECT CAL 3 CAJ CAM OAR CONECT OAR 2 CAL HAR CONECT CAM 3 CAL CAG CAS CONECT CAS 4 CAM 1HAS 2HAS CAT CONECT CAT 4 CAS 1HAT 2HAT 3HAT 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 HAI CAK CONECT CAK 3 NAI HAK CAA CONECT CAA 3 CAB CAK CAD CONECT CAD 3 CAA CAP NAH CONECT CAP 3 CAD HAP NAN CONECT NAN 3 CAP HAN CAO CONECT CAO 3 NAN HAO NAH CONECT NAH 2 CAD CAO CONECT HAQ 1 OAQ CONECT HAG 1 CAG CONECT HAR 1 OAR CONECT HAJ 1 CAJ CONECT 1HAS 1 CAS CONECT 2HAS 1 CAS CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT 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)- HETNAM 2 43P 1H-PYRAZOLE FORMUL 43P C14 H14 N4 O2 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 1H7 2H7 CONECT C5 3 C7 C4 C6 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 O4 C1 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 O C15 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 1H29 2H29 CONECT C30 4 C29 C31 1H30 2H30 CONECT C31 3 C30 C32 C36 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H4 1 C4 CONECT H12 1 C12 CONECT HO 1 O CONECT H15 1 C15 CONECT H16 1 C16 CONECT H17 1 C17 CONECT HO1 1 O1 CONECT H28 1 N28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 1H30 1 C30 CONECT 2H30 1 C30 CONECT H32 1 C32 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H6 1 C6 END HET 442 54 HETSYN 442 [3,5-DIBROMO-4-(4-HYDROXY-3-PHENETHYLCARBAMOYL- HETSYN 2 442 PHENOXY)-PHENYL]-ACETIC ACID HETNAM 442 2-[3,5-DIBROMO-4-(4-HYDROXY-3-{HYDROXY[(2-PHENYLETHYL) HETNAM 2 442 AMINO]METHYL}PHENOXY)PHENYL]ETHANE-1,1-DIOL FORMUL 442 C23 H23 N1 O5 BR2 RESIDUE 444 43 CONECT O13 1 S12 CONECT S12 4 O13 N15 O14 C01 CONECT O14 1 S12 CONECT C01 3 S12 C06 C02 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 C23 C16 CONECT C16 4 N15 1H16 2H16 C19 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT C23 3 N15 C28 C24 CONECT C24 3 C23 H24 C25 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 O42 C34 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 H42 1 O42 CONECT H27 1 C27 CONECT H28 1 C28 CONECT H24 1 C24 CONECT H25 1 C25 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H06 1 C06 CONECT H05 1 C05 CONECT H04 1 C04 CONECT H03 1 C03 CONECT H02 1 C02 END HET 444 43 HETNAM 444 N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1- HETNAM 2 444 HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL} HETNAM 3 444 BENZENESULFONAMIDE FORMUL 444 C17 H12 N1 O3 F9 S1 RESIDUE 44B 30 CONECT F35 1 C34 CONECT C34 4 F35 C33 F37 F36 CONECT F37 1 C34 CONECT F36 1 C34 CONECT C33 4 C34 O42 C26 C38 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 C25 C27 CONECT C27 3 C26 C28 H27 CONECT C28 3 C27 C23 H28 CONECT C25 3 C26 H25 C24 CONECT C24 3 C25 H24 C23 CONECT C23 3 C28 C24 N15 CONECT N15 3 C23 H15 C16 CONECT C16 4 N15 1H16 2H16 C19 CONECT C19 4 C16 F22 F21 F20 CONECT F22 1 C19 CONECT F21 1 C19 CONECT F20 1 C19 CONECT H42 1 O42 CONECT H25 1 C25 CONECT H24 1 C24 CONECT H15 1 N15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT H28 1 C28 CONECT H27 1 C27 END HET 44B 30 HETNAM 44B 1,1,1,3,3,3-HEXAFLUORO-2-{4-[(2,2,2-TRIFLUOROETHYL) HETNAM 2 44B AMINO]PHENYL}PROPAN-2-OL FORMUL 44B C11 H8 N1 O1 F9 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 C12 C8 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 1H17 2H17 CONECT C18 4 C17 C20 1H18 2H18 CONECT C19 4 C20 O21 1H19 2H19 CONECT C20 4 C18 C19 1H20 2H20 CONECT O21 2 C19 C22 CONECT C22 3 O21 C27 C23 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 H14 1 O14 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H2 1 C2 CONECT H1 1 C1 CONECT H12 1 C12 CONECT H11 1 C11 CONECT H9 1 C9 CONECT H8 1 C8 CONECT 1H17 1 C17 CONECT 2H17 1 C17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H27 1 C27 CONECT H26 1 C26 CONECT H24 1 C24 CONECT H23 1 C23 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'- HETNAM 2 44C BIPHENYL-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 1HC8 2HC8 CONECT C9 4 C8 C10 C13 O9 CONECT C10 4 C9 C19 1H10 2H10 CONECT C11 3 C18 C19 O11 CONECT C12 3 C15 C18 O12 CONECT C13 3 C9 C14 O13 CONECT C14 4 C13 O14 1H14 2H14 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 C1* CONECT O9 2 C9 HO9 CONECT O11 2 C11 H11 CONECT O12 1 C12 CONECT O13 1 C13 CONECT O14 2 C14 H14 CONECT C1* 4 O7 C2* O5* H1* CONECT C2* 4 C1* C3* 1H2* 2H2* 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* 1H6* 2H6* 3H6* CONECT O3* 2 C3* OH3* CONECT O4* 2 C4* C1' CONECT O5* 2 C1* C5* CONECT C1' 4 O4* C2' O5' H1' CONECT C2' 4 C1' C3' 1H2' 2H2' 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' 1H6' 2H6' 3H6' CONECT O4' 2 C4' OH4' CONECT O5' 2 C1' C5' CONECT N3' 3 C3' 1H3' 2H3' CONECT H14 1 O14 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT HO9 1 O9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT H11 1 O11 CONECT HC7 1 C7 CONECT HO6 1 O6 CONECT HC1 1 C1 CONECT HC2 1 C2 CONECT HC3 1 C3 CONECT HC4 1 C4 CONECT H1* 1 C1* CONECT 1H2* 1 C2* CONECT 2H2* 1 C2* CONECT H3* 1 C3* CONECT OH3* 1 O3* CONECT H4* 1 C4* CONECT H5* 1 C5* CONECT 1H6* 1 C6* CONECT 2H6* 1 C6* CONECT 3H6* 1 C6* CONECT H1' 1 C1' CONECT 1H2' 1 C2' CONECT 2H2' 1 C2' CONECT H3' 1 C3' CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT 1H6' 1 C6' CONECT 2H6' 1 C6' CONECT 3H6' 1 C6' CONECT OH4' 1 O4' CONECT 1H3' 1 N3' CONECT 2H3' 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- HETNAM 2 44D YLOXY)-4-HYDROXY-6-METHYL-TETRAHYDRO-PYRAN-2-YLOXY]-6, HETNAM 3 44D 9,11-TRIHYDROXY-9-(2-HYDROXY-ACETYL)-7,8,9,10- HETNAM 4 44D TETRAHYDRO-NAPHTHACENE-5,12-DIONE FORMUL 44D C32 H37 N1 O13 RESIDUE 450 78 CONECT C1 4 N2 N7 O1 H1 CONECT O1 2 C1 HO1 CONECT N2 3 C1 C2 C3 CONECT C2 4 N2 C20 1H2 2H2 CONECT C3 4 N2 C4 C31 H3 CONECT C4 4 C3 C5 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C5 HO5 CONECT C6 4 C5 N7 C61 H6 CONECT N7 3 C1 C6 C7 CONECT C7 4 N7 C70 1H7 2H7 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 C29 N29 CONECT N29 3 C28 1HN2 2HN2 CONECT C29 3 C20 C28 H29 CONECT C31 4 C3 C32 1H31 2H31 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 1H61 2H61 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 C77 N79 CONECT N79 3 C72 1HN7 2HN7 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 1H2 1 C2 CONECT 2H2 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 1H7 1 C7 CONECT 2H7 1 C7 CONECT H21 1 C21 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 1HN2 1 N29 CONECT 2HN2 1 N29 CONECT H29 1 C29 CONECT 1H31 1 C31 CONECT 2H31 1 C31 CONECT H33 1 C33 CONECT H34 1 C34 CONECT H35 1 C35 CONECT H36 1 C36 CONECT H37 1 C37 CONECT 1H61 1 C61 CONECT 2H61 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 1HN7 1 N79 CONECT 2HN7 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- HETNAM 2 450 BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7- HETNAM 3 450 BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE FORMUL 450 C33 H38 N4 O3 RESIDUE 458 39 CONECT CAK 4 CAL CAJ 1HAK 2HAK CONECT CAJ 4 CAK CAO CAI HAJ CONECT CAO 3 CAJ CAQ CAR CONECT CAR 4 CAO 1HAR 2HAR 3HAR CONECT CAQ 3 CAO CAP HAQ CONECT CAP 4 CAQ CAL 1HAP 2HAP CONECT CAL 4 CAK CAP CAT CAM CONECT CAT 4 CAL OAU 1HAT 2HAT CONECT OAU 2 CAT HAU CONECT CAM 4 CAL OAH 1HAM 2HAM CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAE CAC CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF OAG CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT 1HAK 1 CAK CONECT 2HAK 1 CAK CONECT HAJ 1 CAJ CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT 3HAR 1 CAR CONECT HAQ 1 CAQ CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT HAU 1 OAU CONECT 1HAM 1 CAM CONECT 2HAM 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- HETNAM 2 458 OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 458 C16 H20 O3 RESIDUE 459 44 CONECT CAT 4 CAK 1HAT 2HAT 3HAT CONECT CAK 4 CAT CAJ CAL HAK CONECT CAJ 4 CAK CAI CAN HAJ CONECT CAN 4 CAJ CAQ CAP HAN CONECT CAQ 4 CAN 1HAQ 2HAQ 3HAQ CONECT CAP 4 CAN CAO 1HAP 2HAP CONECT CAO 4 CAP CAL 1HAO 2HAO CONECT CAL 4 CAK CAO CAR CAM CONECT CAR 4 CAL OAS 1HAR 2HAR CONECT OAS 2 CAR HAS CONECT CAM 4 CAL OAH 1HAM 2HAM CONECT OAH 2 CAM CAI CONECT CAI 4 CAJ OAH CAD HAI CONECT CAD 3 CAI CAE CAC CONECT CAC 3 CAD CAB HAC CONECT CAB 3 CAC CAA HAB CONECT CAA 3 CAB CAF OAG CONECT OAG 2 CAA HAG CONECT CAF 3 CAA CAE HAF CONECT CAE 3 CAD CAF HAE CONECT 1HAQ 1 CAQ CONECT 2HAQ 1 CAQ CONECT 3HAQ 1 CAQ CONECT HAN 1 CAN CONECT 1HAP 1 CAP CONECT 2HAP 1 CAP CONECT 1HAO 1 CAO CONECT 2HAO 1 CAO CONECT 1HAR 1 CAR CONECT 2HAR 1 CAR CONECT HAS 1 OAS CONECT 1HAM 1 CAM CONECT 2HAM 1 CAM CONECT HAI 1 CAI CONECT HAJ 1 CAJ CONECT HAK 1 CAK CONECT 1HAT 1 CAT CONECT 2HAT 1 CAT CONECT 3HAT 1 CAT CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT HAG 1 OAG CONECT HAB 1 CAB CONECT HAC 1 CAC END HET 459 44 HETNAM 459 4-[(1S,2S,5S,9R)-5-(HYDROXYMETHYL)-8,9-DIMETHYL-3- HETNAM 2 459 OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL FORMUL 459 C17 H24 O3 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 H34 C14 CONECT C14 3 C13 H33 C15 CONECT C15 3 C14 H36 C16 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 H37 C21 CONECT C21 4 N20 H38 H39 C22 CONECT C22 3 C21 C29 C23 CONECT C23 3 C22 C24 H42 CONECT C24 3 C23 C26 CL1 CONECT CL1 1 C24 CONECT C26 3 C24 C27 H41 CONECT C27 3 C26 C29 CL2 CONECT CL2 1 C27 CONECT C29 3 C22 C27 H40 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 H40 1 C29 CONECT H41 1 C26 CONECT H42 1 C23 CONECT H30 1 N1 CONECT H31 1 N1 END HET 45P 42 HETNAM 45P 3-(5-AMINO-7-HYDROXY-[1,2,3]TRIAZOLO[4,5-D]PYRIMIDIN- HETNAM 2 45P 2-YL)-N-(3,5-DICHLOROBENZYL)-BENZAMIDE FORMUL 45P C18 H13 N7 O2 CL2 RESIDUE 460 37 CONECT C1 4 C2 1H1 2H1 3H1 CONECT C2 3 C1 N7 C3 CONECT C3 3 C2 H3 C4 CONECT C4 3 C3 H4 C5 CONECT C5 3 C4 C6 H5 CONECT C6 3 C5 C8 N7 CONECT N7 2 C2 C6 CONECT C8 3 C6 C13 N9 CONECT N9 3 C8 HN9 N10 CONECT N10 3 N9 H10 C12 CONECT C12 4 N10 1H12 2H12 C13 CONECT C13 3 C8 C12 C14 CONECT C14 3 C13 N23 C15 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 HN9 1 N9 CONECT H10 1 N10 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H21 1 C21 CONECT H20 1 C20 CONECT H19 1 C19 CONECT H16 1 C16 CONECT H15 1 C15 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H5 1 C5 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 3H1 1 C1 END HET 460 37 HETSYN 460 NAPHTHYRIDINE INHIBITOR HETNAM 460 2-[5-(6-METHYLPYRIDIN-2-YL)-2,3-DIHYDRO-1H-PYRAZOL-4- HETNAM 2 460 YL]-1,5-NAPHTHYRIDINE FORMUL 460 C17 H15 N5 RESIDUE 464 67 CONECT C38 4 N37 C39 1H38 2H38 CONECT C39 4 C38 C40 1H39 2H39 CONECT C40 4 C39 C41 1H40 2H40 CONECT C41 4 C40 C42 1H41 2H41 CONECT C42 4 C41 N37 1H42 2H42 CONECT N37 3 C38 C42 C36 CONECT C36 4 N37 C35 1H36 2H36 CONECT C35 4 C36 N33 1H35 2H35 CONECT N33 3 C35 C31 HN33 CONECT C31 3 N33 C29 O32 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 1H18 2H18 CONECT C4 3 C18 C6 C2 CONECT C6 3 C4 C5 C7 CONECT C7 3 C6 C8 H7 CONECT C2 3 C4 N1 O3 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 1H14 2H14 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT 1H39 1 C39 CONECT 2H39 1 C39 CONECT 1H40 1 C40 CONECT 2H40 1 C40 CONECT 1H41 1 C41 CONECT 2H41 1 C41 CONECT 1H42 1 C42 CONECT 2H42 1 C42 CONECT 1H36 1 C36 CONECT 2H36 1 C36 CONECT 1H35 1 C35 CONECT 2H35 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 1H18 1 C18 CONECT 2H18 1 C18 CONECT H7 1 C7 CONECT H10 1 C10 CONECT H9 1 C9 CONECT HN11 1 N11 CONECT 1H14 1 N14 CONECT 2H14 1 N14 END HET 464 67 HETNAM 464 3-[5-({5-[(AMINOCARBONYL)AMINO]-2-OXO-2H-INDOL-3-YL} HETNAM 2 464 METHYL)-1H-PYRROL-3-YL]-N-(2-PIPERIDIN-1-YLETHYL) HETNAM 3 464 BENZAMIDE FORMUL 464 C28 H30 N6 O3 RESIDUE 468 46 CONECT C1 4 C6 H8 H1 C2 CONECT C2 4 C1 C3 H2 H10 CONECT C3 4 C2 N11 H3 C4 CONECT C4 4 C3 1H4 2H4 C5 CONECT C5 4 C4 H4 H5 C6 CONECT C6 4 C1 C5 H7 H6 CONECT C7 3 N11 O15 C8 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 C12 H9 C10 CONECT C10 4 C9 1H10 2H10 N11 CONECT N11 3 C3 C7 C10 CONECT C12 3 C9 N13 O14 CONECT N13 3 C12 HN13 C15 CONECT O14 1 C12 CONECT O15 1 C7 CONECT C15 3 N13 C16 C20 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 1H23 2H23 3H23 CONECT CL1 1 C17 CONECT HN13 1 N13 CONECT H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H3 1 C3 CONECT 1H4 1 C4 CONECT 2H4 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 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 END HET 468 46 HETNAM 468 (3S)-N-(3-CHLORO-2-METHYLPHENYL)-1-CYCLOHEXYL-5- HETNAM 2 468 OXOPYRROLIDINE-3-CARBOXAMIDE FORMUL 468 C18 H23 N2 O2 CL1 RESIDUE 46D 51 CONECT O6A 2 H6A C6 CONECT C6 3 O6A O6B C5 CONECT O6B 1 C6 CONECT C5 4 C6 H5 O5 C4 CONECT O5 2 C5 C1 CONECT C1 4 O5 H1 O1 C2 CONECT C2 4 C1 H2 O2 C3 CONECT O2 2 C2 HO2 CONECT C3 4 C2 H3 O3 C4 CONECT O3 2 C3 HO3 CONECT C4 4 C5 C3 H4 OP1 CONECT OP1 2 C4 CP1 CONECT CP1 4 OP1 HP1 OP5 CP2 CONECT OP5 2 CP1 CP5 CONECT CP5 4 OP5 HP5 CP6 CP4 CONECT CP6 4 CP5 1HP6 2HP6 OP6 CONECT OP6 2 CP6 CP7 CONECT CP7 4 OP6 OP4 CP9 CP8 CONECT CP9 3 CP7 OP7 OP8 CONECT OP7 1 CP9 CONECT OP8 2 CP9 HP8 CONECT CP8 4 CP7 1HP8 2HP8 3HP8 CONECT OP4 2 CP7 CP4 CONECT CP4 4 CP5 OP4 HP4 CP3 CONECT CP3 4 CP4 HP3 OP3 CP2 CONECT OP3 2 CP3 H6 CONECT CP2 4 CP1 CP3 HP2 OP2 CONECT OP2 2 CP2 H7 CONECT O1 2 C1 HO1 CONECT H6A 1 O6A 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 HP1 1 CP1 CONECT HP5 1 CP5 CONECT 1HP6 1 CP6 CONECT 2HP6 1 CP6 CONECT HP4 1 CP4 CONECT HP3 1 CP3 CONECT H6 1 OP3 CONECT HP2 1 CP2 CONECT H7 1 OP2 CONECT HP8 1 OP8 CONECT 1HP8 1 CP8 CONECT 2HP8 1 CP8 CONECT 3HP8 1 CP8 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, HETNAM 2 46D 5,6-TRIHYDROXY-2H-PYRAN-2-YLOXY)-HEXAHYDRO-6,7- HETNAM 3 46D DIHYDROXY-2-METHYLPYRANO[3,2-D][1,3]DIOXINE-2- HETNAM 4 46D CARBOXYLIC ACID) FORMUL 46D C15 H22 O14 RESIDUE 46M 31 CONECT O3 2 C3 HO3 CONECT C3 4 O3 C2 H3 C4 CONECT C4 4 C3 C5 H4 O4 CONECT O4 2 C4 C7 CONECT C7 4 O4 C9 O6 C8 CONECT C9 3 C7 O7 O8 CONECT O7 2 C9 HO7 CONECT O8 1 C9 CONECT C8 4 C7 1H8 2H8 3H8 CONECT O6 2 C7 C6 CONECT C6 4 O6 1H6 2H6 C5 CONECT C5 4 C4 C6 H5 O5 CONECT O5 2 C5 C1 CONECT C1 4 O5 H1 O1 C2 CONECT O1 2 C1 HO1 CONECT C2 4 C3 C1 H2 O2 CONECT O2 2 C2 HO2 CONECT HO7 1 O7 CONECT 1H6 1 C6 CONECT 2H6 1 C6 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 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 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- HETNAM 2 46M METHYLPYRANO[3,2-D][1,3]DIOXINE-2-CARBOXYLIC ACID FORMUL 46M C9 H14 O8 RESIDUE 471 81 CONECT N 3 CA C1A HN CONECT CA 4 N CB C4A HCA CONECT CB 4 CA CG 1HB 2HB 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 1H1B 2H1B 3HIB 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 1H3E 2H3E 3H3E 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 1H3A 2H3A CONECT C3B 4 C3C C3A 1H3B 2H3B CONECT C4A 4 CA N4B 1H4A 2H4A CONECT N4B 3 C4A C4C HN4B CONECT C4C 3 N4B O4C C4D CONECT O4C 1 C4C CONECT C4D 4 C4C C4E 1H4D 2H4D CONECT C4E 4 C4D 1H4E 2H4E 3H4E CONECT HC3M 1 C3M CONECT HC3L 1 C3L CONECT HC3J 1 C3J CONECT HC3K 1 C3K CONECT HC3N 1 C3N CONECT 1H3B 1 C3B CONECT 2H3B 1 C3B CONECT 1H3A 1 C3A CONECT 2H3A 1 C3A CONECT 1H3E 1 C3E CONECT 2H3E 1 C3E CONECT 3H3E 1 C3E CONECT HCE1 1 CE1 CONECT HCD1 1 CD1 CONECT HCE2 1 CE2 CONECT HCD2 1 CD2 CONECT HC1J 1 C1J CONECT HC1I 1 C1I CONECT HC1L 1 C1L CONECT HC1M 1 C1M CONECT HC1F 1 C1F CONECT 1H1B 1 C1B CONECT 2H1B 1 C1B CONECT 3HIB 1 C1B CONECT 1H4A 1 C4A CONECT 2H4A 1 C4A CONECT 1H4E 1 C4E CONECT 2H4E 1 C4E CONECT 3H4E 1 C4E CONECT 1H4D 1 C4D CONECT 2H4D 1 C4D CONECT HCA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HN4B 1 N4B CONECT HN 1 N 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- HETNAM 3 471 1,3-OXAZOL-4-YL)ETHOXY]PHENYL}PROPYL)PROPANAMIDE FORMUL 471 C35 H36 N3 O4 F3 RESIDUE 478 70 CONECT C1 4 C4 O6 1H1 2H1 CONECT C2 4 C4 C25 1H2 2H2 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 1H7 2H7 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 1H14 2H14 CONECT C15 4 C16 N2 1H15 2H15 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 1H23 2H23 3H23 CONECT C24 4 C16 1H24 2H24 3H24 CONECT C25 4 C2 O6 1H25 2H25 CONECT N1 3 C3 C5 HN1 CONECT N2 3 C14 C15 S1 CONECT N3 3 C20 1HN3 2HN3 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 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT H4 1 C4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H9 1 C9 CONECT H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT H16 1 C16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H21 1 C21 CONECT H22 1 C22 CONECT 1H23 1 C23 CONECT 2H23 1 C23 CONECT 3H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT 3H24 1 C24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT HN1 1 N1 CONECT 1HN3 1 N3 CONECT 2HN3 1 N3 CONECT HO3 1 O3 END HET 478 70 HETNAM 478 {3-[(4-AMINO-BENZENESULFONYL)-ISOBUTYL-AMINO]-1-BENZYL HETNAM 2 478 -2-HYDROXY-PROPYL}-CARBAMIC ACID TETRAHYDRO-FURAN-3-YL HETNAM 3 478 ESTER FORMUL 478 C25 H35 N3 O6 S1 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 1H8 2H8 CONECT C9 4 C8 N10 C11 H9 CONECT N10 3 C9 1H10 2H10 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 1H27 2H27 3H27 CONECT H1 1 O1 CONECT H3 1 C3 CONECT H4 1 C4 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT H9 1 C9 CONECT 1H10 1 N10 CONECT 2H10 1 N10 CONECT H13 1 N13 CONECT H14 1 C14 CONECT H16 1 O16 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H24 1 O24 CONECT H20 1 C20 CONECT H25 1 O25 CONECT H21 1 C21 CONECT H26 1 O26 CONECT H2 1 C22 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 END HET 485 51 HETSYN 485 SB-284485 HETNAM 485 [2-AMINO-3-(4-HYDROXY-PHENYL)-PROPIONYLAMINO]- (3,4,5- HETNAM 2 485 TRIHYDROXY-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 1HC1 2HC1 CONECT C3 3 C2 C4 HC3 CONECT C4 3 C3 C7 C5 CONECT C7 4 C4 C8 1HC7 2HC7 CONECT C5 3 C4 C6 C10 CONECT C6 4 C1 C5 1HC6 2HC6 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 1H29 2H29 3H29 CONECT C28 4 N27 1H28 2H28 3H28 CONECT C25 3 C24 C26 HC25 CONECT C26 3 C18 C25 HC26 CONECT C13 4 C14 C12 1H13 2H13 CONECT C12 4 C13 C19 C17 C11 CONECT C19 4 C12 1H19 2H19 3H19 CONECT C17 4 C12 C31 O3 C16 CONECT C31 2 C17 C30 CONECT C30 2 C31 C32 CONECT C32 4 C30 1H32 2H32 3H32 CONECT O3 2 C17 HO3 CONECT C16 4 C17 C15 1H16 2H16 CONECT C15 4 C16 C11 1H15 2H15 CONECT C11 4 C12 C15 C9 HC11 CONECT C9 4 C10 C11 C8 HC9 CONECT C8 4 C7 C9 1HC8 2HC8 CONECT 1HC1 1 C1 CONECT 2HC1 1 C1 CONECT HC3 1 C3 CONECT 1HC6 1 C6 CONECT 2HC6 1 C6 CONECT 1HC7 1 C7 CONECT 2HC7 1 C7 CONECT 1HC8 1 C8 CONECT 2HC8 1 C8 CONECT HC9 1 C9 CONECT HC11 1 C11 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT HC14 1 C14 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H16 1 C16 CONECT 2H16 1 C16 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 3H19 1 C19 CONECT HC22 1 C22 CONECT HC23 1 C23 CONECT HC25 1 C25 CONECT HC26 1 C26 CONECT 1H28 1 C28 CONECT 2H28 1 C28 CONECT 3H28 1 C28 CONECT 1H29 1 C29 CONECT 2H29 1 C29 CONECT 3H29 1 C29 CONECT 1H32 1 C32 CONECT 2H32 1 C32 CONECT 3H32 1 C32 CONECT HO3 1 O3 END HET 486 67 HETSYN 486 RU-486, MIFEPRISTONE HETNAM 486 11-(4-DIMETHYLAMINO-PHENYL)-17-HYDROXY-13-METHYL-17- HETNAM 2 486 PROP-1-YNYL-1,2,6,7,8,11,12,13,14,15,16,17-DODEC HETNAM 3 486 AHYDRO-CYCLOPENTA[A]PHENANTHREN-3-ONE FORMUL 486 C29 H35 N1 O2 RESIDUE 493 81 CONECT C1 3 H1 C6 C2 CONECT C2 3 C1 H2 C3 CONECT C3 3 C2 O28 C4 CONECT C4 3 C3 C5 P71 CONECT C5 3 C4 C6 H5 CONECT C6 3 C1 C5 C9 CONECT C7 4 O28 C8 1H7 2H7 CONECT C8 3 C7 O79 O80 CONECT C9 4 C6 1H9 2H9 C10 CONECT C10 4 C9 N13 H10 C11 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 1H15 2H15 3H15 CONECT O16 1 C14 CONECT O17 1 C11 CONECT C18 4 N12 C24 C19 H18 CONECT C19 4 C18 1H19 2H19 C20 CONECT C20 4 C19 1H20 2H20 C21 CONECT C21 4 C20 1H21 2H21 C22 CONECT C22 4 C21 1H22 2H22 N23 CONECT N23 3 C22 C24 C25 CONECT C24 3 C18 N23 O27 CONECT C25 4 N23 1H25 2H25 C26 CONECT C26 3 C25 C53 C49 CONECT O27 1 C24 CONECT O28 2 C3 C7 CONECT C49 3 C26 H49 C50 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 C63 C59 CONECT C59 3 C58 H59 C60 CONECT C60 3 C59 H60 C61 CONECT C61 3 C60 H61 C62 CONECT C62 3 C61 H62 C63 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 H63 1 C63 CONECT H62 1 C62 CONECT H61 1 C61 CONECT H60 1 C60 CONECT H59 1 C59 CONECT H50 1 C50 CONECT H49 1 C49 CONECT H53 1 C53 CONECT H52 1 C52 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 1H20 1 C20 CONECT 2H20 1 C20 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT 1H21 1 C21 CONECT 2H21 1 C21 CONECT 1H22 1 C22 CONECT 2H22 1 C22 CONECT H18 1 C18 CONECT H10 1 C10 CONECT H12 1 N12 CONECT H13 1 N13 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT H5 1 C5 CONECT H2 1 C2 CONECT H1 1 C1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H79 1 O79 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 3H15 1 C15 CONECT H72 1 O72 CONECT H74 1 O74 END HET 493 81 HETSYN 493 RU85493 HETNAM 493 {4-[2-ACETYLAMINO-2-(1-BIPHENYL-4-YLMETHYL-2-OXO- HETNAM 2 493 AZEPAN-3-YLCARBAMOYL)-ETHYL]-2-PHOSPHONO-PHENOXY}- HETNAM 3 493 ACETIC ACID FORMUL 493 C32 H36 N3 O9 P1 RESIDUE 497 52 CONECT C47 4 C45 1H47 2H47 3H47 CONECT C45 4 C47 C39 1H45 2H45 CONECT C39 4 C45 C38 C27 H39 CONECT C38 4 C39 N37 1H38 2H38 CONECT N37 3 C38 C36 H37 CONECT C36 4 N37 C26 1H36 2H36 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 1H18 2H18 CONECT N19 2 C17 H19 CONECT C24 3 C22 C25 H24 CONECT C25 3 C26 C24 H25 CONECT 1H47 1 C47 CONECT 2H47 1 C47 CONECT 3H47 1 C47 CONECT 1H45 1 C45 CONECT 2H45 1 C45 CONECT H39 1 C39 CONECT 1H38 1 C38 CONECT 2H38 1 C38 CONECT H37 1 N37 CONECT 1H36 1 C36 CONECT 2H36 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 1H18 1 N18 CONECT 2H18 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) HETSYN 2 497 CARBAMYL]-2-NAPHTHALENECARBOXAMIDINE HETNAM 497 6-[AMINO(IMINO)METHYL]-N-[(4R)-4-ETHYL-1,2,3,4- HETNAM 2 497 TETRAHYDROISOQUINOLIN-6-YL]-2-NAPHTHAMIDE FORMUL 497 C23 H24 N4 O1 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 N4 C5 H4 CONECT C5 4 C4 N5 C6 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 1H9 2H9 CONECT C10 3 N5 C11 O10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT N5 3 C5 C10 HN5 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT N4 3 C4 1HN4 2HN4 CONECT O6 2 C2 C6 CONECT O7 2 C7 HO7 CONECT O8 2 C8 HO8 CONECT N9 3 C9 1HN9 2HN9 CONECT O10 1 C10 CONECT 1HOB 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT H7 1 C7 CONECT HO7 1 O7 CONECT H8 1 C8 CONECT HO8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1HN9 1 N9 CONECT 2HN9 1 N9 CONECT HN5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 END HET 49A 39 HETNAM 49A 4,9-AMINO-2,4-DEOXY-2,3-DEHYDRO-N-ACETYL-NEURAMINIC HETNAM 2 49A ACID FORMUL 49A C11 H19 N3 O6 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 1HN1 2HN1 CONECT H3 1 C3 CONECT HO9 1 O9 CONECT H4 1 C4 CONECT H6 1 C6 CONECT HO11 1 O11 CONECT 1HN1 1 N1 CONECT 2HN1 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 CAL OAC 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 CAK CLAE CONECT CLAE 1 CAJ CONECT CAK 3 CAJ CAI OAD CONECT OAD 2 CAK HAD CONECT CAI 3 CAL CAK NAA CONECT NAA 3 CAI 1HAA 2HAA CONECT 1HAA 1 NAA CONECT 2HAA 1 NAA CONECT HAD 1 OAD CONECT HAF 1 CAF CONECT HAG 1 CAG CONECT HAB 1 OAB END HET 4AA 18 HETSYN 4AA 2-AMINO-4-CHLORO-3-HYDROXYBENZOIC ACID HETNAM 4AA 4-CHLORO-3-HYDROXYANTHRANILIC ACID FORMUL 4AA C7 H6 N1 O3 CL1 RESIDUE 4AB 33 CONECT N1 2 C2 C8A CONECT C2 3 N1 N2 N3 CONECT N2 3 C2 2H2 1H2 CONECT N3 2 C2 C4 CONECT C4 3 N3 NH4 C4A CONECT NH4 3 C4 1HH4 2HH4 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 1H7 2H7 CONECT C9 4 C6 O9 C10 H9 CONECT O9 2 C9 1H9O CONECT C10 4 C9 C11 O10 H10 CONECT C11 4 C10 3H11 2H11 1H11 CONECT O10 2 C10 1H1O CONECT H5 1 N5 CONECT H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT H8 1 N8 CONECT H9 1 C9 CONECT 1H9O 1 O9 CONECT H10 1 C10 CONECT 1H1O 1 O10 CONECT 3H11 1 C11 CONECT 2H11 1 C11 CONECT 1H11 1 C11 CONECT 2H2 1 N2 CONECT 1H2 1 N2 CONECT 1HH4 1 NH4 CONECT 2HH4 1 NH4 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- HETNAM 2 4AB TETRAHYDROPTERIDINE FORMUL 4AB C9 H16 N6 O2 RESIDUE 4AC 40 CONECT O3P 2 P 3HOP CONECT P 4 O3P O1P O2P O5* CONECT O1P 1 P CONECT O2P 2 P 2HOP CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT O4* 2 C4* C1* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H3T CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* 2HO* CONECT C1* 4 O4* C2* N1 H1* CONECT N1 3 C1* C6 C2 CONECT C2 3 N1 N3 O2 CONECT O2 1 C2 CONECT N3 2 C2 C4 CONECT C4 3 N3 C5 N4 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 1HM7 2HM7 3HM7 CONECT 3HOP 1 O3P CONECT 2HOP 1 O2P CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H3* 1 C3* CONECT H2* 1 C2* CONECT 2HO* 1 O2* CONECT H1* 1 C1* CONECT H4 1 N4 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HM7 1 CM7 CONECT 2HM7 1 CM7 CONECT 3HM7 1 CM7 CONECT H3T 1 O3* END HET 4AC 40 HETNAM 4AC N(4)-ACETYLCYTIDINE-5'-MONOPHOSPHATE FORMUL 4AC C11 H16 N3 O9 P1 RESIDUE 4AD 51 CONECT O2P 1 P CONECT P 4 O2P O3P O5* O1P CONECT O1P 1 P CONECT O3P 2 P C CONECT C 3 O3P CA O CONECT O 1 C CONECT CA 4 C CB N HA CONECT N 4 CA 1HN 2HN 3HN CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB ND2 OD1 CONECT OD1 1 CG CONECT ND2 3 CG 1HD2 2HD2 CONECT O5* 2 P C5* CONECT C5* 4 O5* C4* 1H5* 2H5* CONECT C4* 4 C5* O4* C3* H4* CONECT C3* 4 C4* C2* O3* H3* CONECT O3* 2 C3* H2 CONECT C2* 4 C3* C1* O2* H2* CONECT O2* 2 C2* H1 CONECT C1* 4 C2* O4* N9 H1* CONECT O4* 2 C4* C1* CONECT N9 3 C1* C8 C4 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 C5 N6 CONECT N6 3 C6 1HN6 2HN6 CONECT C5 3 C4 C6 N7 CONECT N7 2 C5 C8 CONECT C8 3 N9 N7 H8 CONECT 1HD2 1 ND2 CONECT 2HD2 1 ND2 CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1H5* 1 C5* CONECT 2H5* 1 C5* CONECT H4* 1 C4* CONECT H1* 1 C1* CONECT H2* 1 C2* CONECT H1 1 O2* CONECT H3* 1 C3* CONECT H2 1 O3* CONECT H8 1 C8 CONECT 1HN6 1 N6 CONECT 2HN6 1 N6 CONECT H3 1 C2 CONECT 3HN 1 N END HET 4AD 51 HETSYN 4AD ASNAMP HETNAM 4AD 4-AMINO-1,4-DIOXOBUTAN-2-AMINIUM ADENOSINE-5'- HETNAM 2 4AD MONOPHOSPHATE FORMUL 4AD C14 H20 N7 O9 P1 RESIDUE 4AF 28 CONECT C11 4 C8 1H11 2H11 3H11 CONECT C8 3 C11 C7 O2 CONECT O2 1 C8 CONECT C7 3 C8 C6 C9 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 1H3 2H3 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 1HN 2HN CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H5 1 C5 CONECT H10 1 C10 CONECT H9 1 C9 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT H1 1 C1 CONECT 1HN 1 N CONECT 2HN 1 N CONECT HX1 1 OX1 END HET 4AF 28 HETSYN 4AF P-ACETYLPHENYLALANINE HETNAM 4AF 4-ACETYL-L-PHENYLALANINE FORMUL 4AF C11 H13 N1 O3 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 1H12 2H12 CONECT C13 4 C5 C12 O14 H13 CONECT O14 2 C13 H14 CONECT C24 4 C1 C25 1H24 2H24 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 1H41 2H41 CONECT N42 3 C41 C44 N43 CONECT N43 3 N42 C45 H43 CONECT C44 4 N42 C78 1H44 2H44 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 1H49 2H49 3H49 CONECT C50 4 C48 1H50 2H50 3H50 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 1H91 2H91 3H91 CONECT C92 4 C48 1H92 2H92 3H92 CONECT C93 3 C98 C94 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 1H24 1 C24 CONECT 2H24 1 C24 CONECT H36 1 O36 CONECT 1H41 1 C41 CONECT 2H41 1 C41 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 1H12 1 C12 CONECT 2H12 1 C12 CONECT H14 1 O14 CONECT H30 1 C30 CONECT H26 1 C26 CONECT H29 1 C29 CONECT H28 1 C28 CONECT H27 1 C27 CONECT H43 1 N43 CONECT 1H44 1 C44 CONECT 2H44 1 C44 CONECT H47 1 C47 CONECT H51 1 N51 CONECT 1H92 1 C92 CONECT 2H92 1 C92 CONECT 3H92 1 C92 CONECT 1H50 1 C50 CONECT 2H50 1 C50 CONECT 3H50 1 C50 CONECT 1H49 1 C49 CONECT 2H49 1 C49 CONECT 3H49 1 C49 CONECT 1H91 1 C91 CONECT 2H91 1 C91 CONECT 3H91 1 C91 CONECT H79 1 C79 CONECT H82 1 C82 CONECT H80 1 C80 CONECT H83 1 C83 CONECT H98 1 C98 CONECT H93 1 C93 CONECT H94 1 C94 CONECT H96 1 C96 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) HETNAM 3 4AH -BENZYL]-HYDRAZINOCARBONYL]-2,2-DIMETHYL-PROPYL}- HETNAM 4 4AH CARBAMIC ACID METHYL ESTER FORMUL 4AH C39 H45 N5 O6 RESIDUE 4AM 38 CONECT C1 3 O1A O1B C2 CONECT O1A 1 C1 CONECT O1B 2 C1 1HOB CONECT C2 3 C1 C3 O6 CONECT C3 3 C2 C4 H3 CONECT C4 4 C3 N4 C5 H4 CONECT N4 3 C4 1HN4 2HN4 CONECT C5 4 C4 N5 C6 H5 CONECT N5 3 C5 C10 NH5 CONECT C10 3 N5 O10 C11 CONECT O10 1 C10 CONECT C11 4 C10 1H11 2H11 3H11 CONECT C6 4 C5 O6 C7 H6 CONECT O6 2 C2 C6 CONECT C7 4 C6 O7 C8 H7 CONECT O7 2 C7 OH7 CONECT C8 4 C7 O8 C9 H8 CONECT O8 2 C8 OH8 CONECT C9 4 C8 O9 1H9 2H9 CONECT O9 2 C9 HO9 CONECT 1HOB 1 O1B CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H5 1 C5 CONECT NH5 1 N5 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 3H11 1 C11 CONECT H6 1 C6 CONECT H7 1 C7 CONECT OH7 1 O7 CONECT H8 1 C8 CONECT OH8 1 O8 CONECT 1H9 1 C9 CONECT 2H9 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 1HN4 2HN4 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 1HN4 1 N4 CONECT 2HN4 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 1HN4 2HN4 CONECT HN1 1 N1 CONECT H2 1 C2 CONECT H3 1 C3 CONECT H5 1 C5 CONECT H6 1 C6 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 END HET 4AP 14 HETNAM 4AP 4-AMINOPYRIDINE FORMUL 4AP C5 H7 N2 1+ 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 1HB 2HB CONECT C3 3 OG NXT CA CONECT HA 1 CA CONECT H 1 N CONECT HN2 1 N CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HXT 1 NXT END HET 4AX 13 HETNAM 4AX (R)-4-AMINO-ISOXAZOLIDIN-3-ONE FORMUL 4AX C3 H6 N2 O2 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 HO2 1 O2 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 HN4 1 N4C CONECT H15 1 C5C CONECT H25 1 C5C CONECT H16 1 C6C CONECT H26 1 C6C CONECT HO8 1 O8C END HET 4BA 29 HETNAM 4BA 4-[(2-CARBOXY-ETHYLAMINO)-METHYL]-BENZOIC ACID FORMUL 4BA C11 H13 N1 O4 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 1H19 2H19 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 C9 C10 CONECT C10 3 C6 C14 H10 CONECT C14 3 C10 C13 C26 CONECT C26 4 C14 1H26 2H26 C27 CONECT C27 4 C26 1H27 2H27 3H27 CONECT C13 3 C14 C11 O25 CONECT O25 2 C13 H25 CONECT C11 3 C13 C9 H11 CONECT C9 3 C6 C11 O24 CONECT O24 2 C9 H24 CONECT H21 1 O21 CONECT HN5 1 N5 CONECT H24 1 O24 CONECT H11 1 C11 CONECT H25 1 O25 CONECT H10 1 C10 CONECT 1H26 1 C26 CONECT 2H26 1 C26 CONECT 1H27 1 C27 CONECT 2H27 1 C27 CONECT 3H27 1 C27 CONECT H20 1 C20 CONECT H22 1 C22 CONECT 1H19 1 C19 CONECT 2H19 1 C19 CONECT H15 1 C15 END HET 4BC 43 HETNAM 4BC 4-(1,3-BENZODIOXOL-5-YL)-5-(5-ETHYL-2,4- HETNAM 2 4BC DIHYDROXYPHENYL)-2H-PYRAZOLE-3-CARBOXYLIC ACID FORMUL 4BC C19 H16 N2 O6 RESIDUE 4BF 23 CONECT CD1 3 CE1 CG HD1 CONECT CE1 3 CD1 CZ HE1 CONECT CZ 3 CE1 CE2 BR 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 1HCB 2HCB CONECT CA 4 CB C HCA N CONECT N 3 CA 1HN 2HN CONECT C 3 CA OT1 O CONECT OT1 2 C HT1 CONECT O 1 C CONECT HT1 1 OT1 CONECT HCA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT HD2 1 CD2 CONECT HE2 1 CE2 CONECT HE1 1 CE1 CONECT HD1 1 CD1 END HET 4BF 23 HETSYN 4BF P-BROMO-L-PHENYLALANINE HETNAM 4BF 4-BROMO-L-PHENYLALANINE FORMUL 4BF C9 H10 N1 O2 BR1 RESIDUE 4BH 35 CONECT CL 1 C1 CONECT C1 3CL 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 1H11 2H11 CONECT C12 4 C11 N4 1H12 2H12 CONECT C15 4 N3 C14 1H15 2H15 CONECT C14 4 C15 N4 1H14 2H14 CONECT N4 3 C12 C14 HA CONECT H5 1 C5 CONECT H2 1 O2 CONECT H3 1 C3 CONECT H4 1 O4 CONECT H1 1 N1 CONECT H8 1 C8 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H15 1 C15 CONECT 2H15 1 C15 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT HA 1 N4 CONECT 1H14 1 C14 CONECT 2H14 1 C14 END HET 4BH 35 HETNAM 4BH 4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE- HETNAM 2 4BH 1,3-DIOL FORMUL 4BH C13 H15 N4 O2 CL1 RESIDUE 4BR 24 CONECT CA1 3 HA1 CB1 CB2 CONECT CB1 3 CA1 HB1 CG1 CONECT CG1 3 CB1 CD CH2 CONECT CD 3 CG1 HD CG2 CONECT CG2 3 CD HG2 CB2 CONECT CB2 3 CA1 CG2 O CONECT O 2 CB2 CZ2 CONECT CZ2 4 O 1HZ2 2HZ2 CA2 CONECT CA2 4 CZ2 1HA2 2HA2 P CONECT P 3 CA2 OP1 OP2 CONECT OP1 1 P CONECT OP2 1 P CONECT CH2 4 CG1 1HH2 2HH2 3HH2 CONECT HA1 1 CA1 CONECT HB1 1 CB1 CONECT HD 1 CD CONECT HG2 1 CG2 CONECT 1HZ2 1 CZ2 CONECT 2HZ2 1 CZ2 CONECT 1HA2 1 CA2 CONECT 2HA2 1 CA2 CONECT 1HH2 1 CH2 CONECT 2HH2 1 CH2 CONECT 3HH2 1 CH2 END HET 4BR 24 HETNAM 4BR 2-(4-METHYLPHENOXY)ETHYLPHOSPHINATE FORMUL 4BR C9 H11 O3 P1 RESIDUE 4BT 36 CONECT CA 4 CB S 1HCA 2HCA CONECT CB 4 CA C1 1HCB 2HCB CONECT C4 3 C5 C3 CD CONECT C5 3 C4 C6 1H5 CONECT C6 3 C5 C1 1H6 CONECT C1 3 CB C6 C2 CONECT C2 3 C1 C3 1H2 CONECT C3 3 C4 C2 1H3 CONECT CD 4 C4 CC 1HCD 2HCD CONECT CC 4 CD S' 1HCC 2HCC CONECT N1' 3 C' 1H1' 2H1' CONECT C' 3 N1' S' N2' CONECT S' 2 CC C' CONECT N2' 2 C' HN2' CONECT N1 3 C 1HN1 2HN1 CONECT C 3 N1 S N2 CONECT S 2 CA C CONECT N2 2 C 1HN2 CONECT HN2' 1 N2' CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT 1HCC 1 CC CONECT 2HCC 1 CC CONECT 1HCD 1 CD CONECT 2HCD 1 CD CONECT 1H2 1 C2 CONECT 1H3 1 C3 CONECT 1H6 1 C6 CONECT 1H5 1 C5 CONECT 1HCB 1 CB CONECT 2HCB 1 CB CONECT 1HCA 1 CA CONECT 2HCA 1 CA CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT 1HN2 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 4BZ 22 CONECT OA 2 HA CB CONECT CB 4 OA 2HB 3HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 CE1 CONECT CD2 3 CG HD2 CE2 CONECT CE1 3 CD1 HE1 CZ CONECT CE2 3 CD2 HE2 CZ CONECT CZ 3 CE1 CE2 CH CONECT CH 3 CZ NQ1 NQ2 CONECT NQ1 3 CH 1HQ1 2HQ1 CONECT NQ2 3 CH 1HQ2 2HQ2 CONECT HA 1 OA CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HE1 1 CE1 CONECT HE2 1 CE2 CONECT 1HQ1 1 NQ1 CONECT 2HQ1 1 NQ1 CONECT 1HQ2 1 NQ2 CONECT 2HQ2 1 NQ2 END HET 4BZ 22 HETNAM 4BZ 4-(HYDROXYMETHYL)BENZAMIDINE FORMUL 4BZ C8 H11 N2 O1 RESIDUE 4CA 98 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AC3* AO2* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AC4* AO3* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AC5* AO4* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC10 PC12 PC13 PC14 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PC9 PO10 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PN4 PO5 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 BC1 CONECT BC1 4PS1 BC2 1H1 2H1 CONECT BC2 3BC1 BC3 BC7 CONECT BC3 3BC2 BC4 BH3 CONECT BC4 3BC3 BC5 BH4 CONECT BC5 3BC4 BC6 BO2 CONECT BO2 2BC5 BHO2 CONECT BC6 3BC5 BC7 BH6 CONECT BC7 3BC2 BC6 BH7 CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT 1H1 1BC1 CONECT 2H1 1BC1 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BHO2 1BO2 CONECT BH6 1BC6 CONECT BH7 1BC7 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 1HO1 CONECT OB2 2 B 1HO2 CONECT CP1 3 B CP2 CP6 CONECT CP2 3 CP1 CP3 1HC2 CONECT CP3 3 CP2 CP4 1HC3 CONECT CP4 3 CP3 CX CP5 CONECT CX 3 CP4 OX1 OX2 CONECT OX1 2 CX 1HOX CONECT OX2 1 CX CONECT CP5 3 CP4 CP6 1HC5 CONECT CP6 3 CP1 CP5 1HC6 CONECT 1HO1 1 OB1 CONECT 1HO2 1 OB2 CONECT 1HC2 1 CP2 CONECT 1HC6 1 CP6 CONECT 1HC5 1 CP5 CONECT 1HC3 1 CP3 CONECT 1HOX 1 OX1 END HET 4CB 19 HETNAM 4CB 4-CARBOXYPHENYLBORONIC ACID FORMUL 4CB C7 H7 O4 B1 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 1HN1 2HN1 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 1H8 2H8 3H8 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT HO1 1 O1 CONECT H3 1 C3 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H5 1 C5 CONECT 1HN1 1 N1 CONECT 2HN1 1 N1 CONECT HN2 1 N2 END HET 4CM 24 HETNAM 4CM (4-CARBAMIMIDOYLPHENYL)-METHYL-PHOSPHINIC ACID FORMUL 4CM C8 H11 N2 O2 P1 RESIDUE 4CO 100 CONECT AN1 2AC2 AC6 CONECT AC2 3AN1 AN3 AH2 CONECT AN3 2AC2 AC4 CONECT AC4 3AN3 AC5 AN9 CONECT AC5 3AC4 AC6 AN7 CONECT AC6 3AN1 AC5 AN6 CONECT AN6 3AC6 AH61 AH62 CONECT AN7 2AC5 AC8 CONECT AC8 3AN7 AN9 AH8 CONECT AN9 3AC4 AC8 AC1* CONECT AC1* 4AN9 AC2* AO4* AH1* CONECT AC2* 4AC1* AO2* AC3* AH2* CONECT AO2* 2AC2* AHO2 CONECT AC3* 4AC2* AO3* AC4* AH3* CONECT AO3* 2AC3* AP3* CONECT AP3* 4AO3* AO7 AO8 AO9 CONECT AO7 1AP3* CONECT AO8 2AP3* 8HOA CONECT AO9 2AP3* 9HOA CONECT AC4* 4AC3* AO4* AC5* AH4* CONECT AO4* 2AC1* AC4* CONECT AC5* 4AC4* AO5* AH51 AH52 CONECT AO5* 2AC5* AP1 CONECT AP1 4AO5* AO1 AO2 AO3 CONECT AO1 1AP1 CONECT AO2 2AP1 2HOA CONECT AO3 2AP1 AP2 CONECT AP2 4AO3 AO4 AO5 AO6 CONECT AO4 1AP2 CONECT AO5 2AP2 5HOA CONECT AO6 2AP2 PC12 CONECT PC11 4PC12 PC13 PC14 PC10 CONECT PC12 4AO6 PC11 1H12 2H12 CONECT PC13 4PC11 1H13 2H13 3H13 CONECT PC14 4PC11 1H14 2H14 3H14 CONECT PC10 4PC11 PO10 PC9 H10 CONECT PO10 2PC10 HO1 CONECT PC9 3PC10 PO9 PN8 CONECT PO9 1PC9 CONECT PN8 3PC9 PC7 HN8 CONECT PC7 4PN8 PC6 1H7 2H7 CONECT PC6 4PC7 PC5 1H6 2H6 CONECT PC5 3PC6 PO5 PN4 CONECT PO5 1PC5 CONECT PN4 3PC5 PC3 HN4 CONECT PC3 4PN4 PC2 1H3 2H3 CONECT PC2 4PC3 PS1 1H2 2H2 CONECT PS1 2PC2 BC CONECT BO1 1BC1 CONECT BC1 3BO1 BC2 BC CONECT BC2 3BC1 BC3 BC7 CONECT BC3 3BC2 BC4 BH3 CONECT BC4 3BC3 BC5 BH4 CONECT BC5 3BC4 BO2 BC6 CONECT BO2 2BC5 BH2 CONECT BC6 3BC5 BC7 BH6 CONECT BC7 3BC2 BC6 BH7 CONECT BC 4PS1 BC1 1BH 2BH CONECT AH2 1AC2 CONECT AH61 1AN6 CONECT AH62 1AN6 CONECT AH8 1AC8 CONECT AH1* 1AC1* CONECT AH2* 1AC2* CONECT AHO2 1AO2* CONECT AH3* 1AC3* CONECT 8HOA 1AO8 CONECT 9HOA 1AO9 CONECT AH4* 1AC4* CONECT AH51 1AC5* CONECT AH52 1AC5* CONECT 2HOA 1AO2 CONECT 5HOA 1AO5 CONECT 1H12 1PC12 CONECT 2H12 1PC12 CONECT 1H13 1PC13 CONECT 2H13 1PC13 CONECT 3H13 1PC13 CONECT 1H14 1PC14 CONECT 2H14 1PC14 CONECT 3H14 1PC14 CONECT H10 1PC10 CONECT HO1 1PO10 CONECT HN8 1PN8 CONECT 1H7 1PC7 CONECT 2H7 1PC7 CONECT 1H6 1PC6 CONECT 2H6 1PC6 CONECT HN4 1PN4 CONECT 1H3 1PC3 CONECT 2H3 1PC3 CONECT 1H2 1PC2 CONECT 2H2 1PC2 CONECT 1BH 1BC CONECT 2BH 1BC CONECT BH3 1BC3 CONECT BH4 1BC4 CONECT BH6 1BC6 CONECT BH7 1BC7 CONECT BH2 1BO2 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 1H9C 2H9C 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 1H14 2H14 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 1H24 2H24 CONECT C25 3 C13 O26 N27 CONECT O26 1 C25 CONECT N27 3 C25 1H27 2H27 CONECT H2 1 C2 CONECT H6 1 C6 CONECT H3 1 C3 CONECT H5 1 C5 CONECT 1H9C 1 C9 CONECT 2H9C 1 C9 CONECT H12 1 N12 CONECT H13 1 C13 CONECT 1H14 1 C14 CONECT 2H14 1 C14 CONECT H16 1 C16 CONECT H20 1 C20 CONECT H17 1 C17 CONECT H19 1 C19 CONECT H21 1 N21 CONECT 1H24 1 N24 CONECT 2H24 1 N24 CONECT 1H27 1 N27 CONECT 2H27 1 N27 CONECT H23 1 N23 END HET 4CP 47 HETNAM 4CP 2-[2-(4-CHLORO-PHENYLSULFANYL)-ACETYLAMINO]-3-(4- HETNAM 2 4CP GUANIDINO-PHENYL)-PROPIONAMIDE FORMUL 4CP C18 H20 N5 O2 CL1 S1 RESIDUE 4CR 44 CONECT O4A 1 C4A CONECT C4A 3 O4A N4 O4 CONECT N4 3 C4A C4B CN4 CONECT C4B 4 N4 C4C 1H4B 2H4B CONECT C4C 4 C4B 1H4C 2H4C 3H4C CONECT CN4 4 N4 1HN4 2HN4 3HN4 CONECT O4 2 C4A C4 CONECT C4 3 O4 C3 C5 CONECT C3 3 C4 C2 C8 CONECT C2 4 C3 C1 1H2C 2H2C CONECT C1 4 C2 C9 1H1C 2H1C 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 3H10 1H10 2H10 CONECT C11 3 N10 H11 C12 CONECT C12 3 C11 H12 C13 CONECT C13 3 C12 1H13 2H13 CONECT 1H4B 1 C4B CONECT 2H4B 1 C4B CONECT 1HN4 1 CN4 CONECT 2HN4 1 CN4 CONECT 3HN4 1 CN4 CONECT 1H4C 1 C4C CONECT 2H4C 1 C4C CONECT 3H4C 1 C4C CONECT H5 1 C5 CONECT 1H2C 1 C2 CONECT 2H2C 1 C2 CONECT 1H1C 1 C1 CONECT 2H1C 1 C1 CONECT H9 1 C9 CONECT H6 1 C6 CONECT H7 1 C7 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT 3H10 1 C10 CONECT H11 1 C11 CONECT H12 1 C12 CONECT 1H13 1 C13 CONECT 2H13 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 RESIDUE 4DE 38 CONECT O3 1 C2 CONECT C2 3 O3 O4 C1 CONECT O4 2 C2 C5 CONECT C5 4 O4 C6 1H5 2H5 CONECT C6 4 C5 1H6 2H6 3H6 CONECT C1 3 C2 C12 C7 CONECT C7 3 C1 N9 C8 CONECT C8 4 C7 1H8 2H8 3H8 CONECT N9 2 C7 N10 CONECT N10 3 N9 C12 C11 CONECT C12 3 C1 N10 C13 CONECT C13 4 C12 1H13 2H13 3H13 CONECT C11 3 N10 C20 C14 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 1H18 2H18 3H18 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT 3H13 1 C13 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 3H8 1 C8 CONECT H20 1 C20 CONECT H19 1 C19 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT 3H18 1 C18 CONECT H15 1 C15 CONECT H14 1 C14 END HET 4DE 38 HETNAM 4DE 1-(4-METHOXYPHENYL)-3,5-DIMETHYL-1H-PYRAZOLE-4- HETNAM 2 4DE CARBOXYLIC ACID ETHYL ESTER FORMUL 4DE C15 H18 N2 O3 RESIDUE 4DI 28 CONECT C1 3 S N2 N3 CONECT S 2 C1 C2 CONECT C2 4 S C3 1H2 2H2 CONECT C3 4 C2 C4 1H3 2H3 CONECT C4 4 C3 C5 1H4 2H4 CONECT C5 4 C4 N1 1H5 2H5 CONECT N1 3 C5 C6 C7 CONECT C6 4 N1 1H6 2H6 3H6 CONECT C7 4 N1 1H7 2H7 3H7 CONECT N2 3 C1 1HN2 2HN2 CONECT N3 2 C1 HN3 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT 3H6 1 C6 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT 3H7 1 C7 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 1H3 1 C3 CONECT 2H3 1 C3 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 END HET 4DI 28 HETSYN 4DI SKF-91488, 4-(-DIMETHYLAMINO)BUTYL ESTER 4(-N,N- HETSYN 2 4DI DIMETHYLAMINO)BUTYLISOTHIOUREA HETNAM 4DI 4-(DIMETHYLAMINO)BUTYL IMIDOTHIOCARBAMATE FORMUL 4DI C7 H17 N3 S1 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 CAC CAD CONECT CAD 4 NAM 1HAD 2HAD 3HAD CONECT CAC 4 NAM 1HAC 2HAC 3HAC CONECT CAE 3 CAH CAF HAE CONECT CAF 3 CAE CAK HAF CONECT CAK 3 CAL CAF CAI CONECT CAI 3 CAK NAN OAO CONECT OAO 1 CAI CONECT NAN 3 CAJ CAI CB CONECT CB 4 NAN CA 1HB 2HB CONECT CA 4 CB C N HA CONECT C 3 CA O OXT CONECT O 1 C CONECT N 3 CA 1HN 2HN CONECT OXT 2 C HOXT CONECT HAG 1 CAG CONECT 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 3HAD 1 CAD CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 3HAC 1 CAC CONECT HAE 1 CAE CONECT HAF 1 CAF CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT HOXT 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 4EA 50 CONECT C1 3 C20 C2 H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C7 C4 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 N2 C13 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 C22 N3 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 1H24 2H24 CONECT C23 4 C24 N4 C25 H23 CONECT C25 4 C17 C23 1H25 2H25 CONECT N4 3 C23 1HN4 2HN4 CONECT 1HN4 1 N4 CONECT 2HN4 1 N4 CONECT H23 1 C23 CONECT 1H24 1 C24 CONECT 2H24 1 C24 CONECT H18 1 C18 CONECT H19 1 C19 CONECT H1 1 C1 CONECT H2 1 C2 CONECT H7 1 C7 CONECT H8 1 C8 CONECT H9 1 C9 CONECT H4 1 C4 CONECT H21 1 C21 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT H16 1 C16 CONECT HN2 1 N2 CONECT H11 1 C11 CONECT H10 1 C10 CONECT H15 1 C15 CONECT H14 1 C14 END HET 4EA 50 HETNAM 4EA (1S)-2-(1H-INDOL-3-YL)-1-[({5-[(E)-2-PYRIDIN-4- HETNAM 2 4EA YLVINYL]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 C40 C3 CONECT C3 3 C2 H1 C4 CONECT C4 3 C3 C5 H2 CONECT C5 3 C4 S6 C38 CONECT S6 2 C5 C7 CONECT C7 4 S6 C8 0H1 1H1 CONECT C8 4 C7 N9 2H1 3H1 CONECT N9 3 C8 H14 C10 CONECT C10 3 N9 C15 C11 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 H18 C23 CONECT C23 3 N22 O24 C25 CONECT O24 1 C23 CONECT C25 3 C23 C30 C26 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 C37 C32 CONECT C32 3 C31 C33 H26 CONECT C33 3 C32 C34 H25 CONECT C34 3 C33 C36 F35 CONECT F35 1 C34 CONECT C36 3 C34 C37 H24 CONECT C37 3 C31 C36 H23 CONECT C38 3 C5 C40 C39 CONECT C39 4 C38 H7 H8 H9 CONECT C40 3 C2 C38 H3 CONECT H14 1 N9 CONECT H17 1 C14 CONECT H15 1 C12 CONECT H16 1 C11 CONECT H18 1 N22 CONECT H19 1 C30 CONECT H20 1 C29 CONECT H21 1 C27 CONECT H22 1 C26 CONECT H23 1 C37 CONECT H24 1 C36 CONECT H25 1 C33 CONECT H26 1 C32 CONECT 2H1 1 C8 CONECT 3H1 1 C8 CONECT 0H1 1 C7 CONECT 1H1 1 C7 CONECT H3 1 C40 CONECT H1 1 C3 CONECT H2 1 C4 CONECT H4 1 C1 CONECT H5 1 C1 CONECT H6 1 C1 CONECT H7 1 C39 CONECT H8 1 C39 CONECT H9 1 C39 END HET 4EB 66 HETNAM 4EB 4-({2-[(2,4-DIMETHYLPHENYL)SULFANYL]ETHYL}AMINO)-N- HETNAM 2 4EB [(4'-FLUORO-1,1'-BIPHENYL-4-YL)CARBONYL]-3- HETNAM 3 4EB NITROBENZENESULFONAMIDE FORMUL 4EB C29 H26 N3 O5 F1 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 1H11 2H11 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 1H18 2H18 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 2HO4 CONECT C25 4 C23 1H25 2H25 3H25 CONECT N 3 C22 H HN2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT H17 1 O17 CONECT 1H18 1 C18 CONECT 2H18 1 C18 CONECT H22 1 C22 CONECT H23 1 C23 CONECT 2HO4 1 O24 CONECT 1H25 1 C25 CONECT 2H25 1 C25 CONECT 3H25 1 C25 CONECT H 1 N CONECT HN2 1 N CONECT H9 1 N9 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT H8 1 C8 CONECT H5 1 C5 CONECT H4 1 C4 CONECT H3 1 C3 END HET 4F3 45 HETNAM 4F3 [2-(1-AMINO-2-HYDROXY-PROPYL)-4-(4-FLUORO-1H-INDOL-3- HETNAM 2 4F3 YLMETHYL)-5-HYDROXY-IMIDAZOL-1-YL]-ACETIC ACID FORMUL 4F3 C17 H19 N4 O4 F1 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 1HC4 2HC4 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 1H13 2H13 CONECT O14 2 C13 H14 CONECT HC5 1 C5 CONECT HC2 1 C2 CONECT HC6 1 C6 CONECT HC3 1 C3 CONECT 1HC4 1 C4 CONECT 2HC4 1 C4 CONECT 1H13 1 C13 CONECT 2H13 1 C13 CONECT H14 1 O14 END HET 4FA 19 HETNAM 4FA 4-FLUOROPHENETHYL ALCOHOL FORMUL 4FA C8 H9 O1 F1 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 1HBX 2HBX CONECT CGX 4 CBX FGX CDX HGX CONECT FGX 1 CGX CONECT CDX 4 CGX N 1HDX 2HDX CONECT N 3 CA CDX HT1 CONECT OXT 2 C HXT CONECT HA 1 CA CONECT 1HBX 1 CBX CONECT 2HBX 1 CBX CONECT HGX 1 CGX CONECT 1HDX 1 CDX CONECT 2HDX 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 N1 O2 F1 RESIDUE 4FC 25 CONECT C1 3 C6 HA1 C2 CONECT C2 3 C1 F1 C3 CONECT C3 3 C2 HA2 C4 CONECT C4 3 C3 C5 HB1 CONECT C5 3 C4 C8 C6 CONECT C6 3 C1 C5 HB2 CONECT C7 3 C8 HC2 C12 CONECT C8 3 C5 C7 C9 CONECT C9 3 C8 C10 HC1 CONECT C10 3 C9 C11 HD2 CONECT C11 3 C10 C13 C12 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 HO1 1 O1 CONECT HD2 1 C10 CONECT HC1 1 C9 CONECT HC2 1 C7 CONECT HD1 1 C12 CONECT HB2 1 C6 CONECT HA1 1 C1 CONECT HA2 1 C3 CONECT HB1 1 C4 END HET 4FC 25 HETNAM 4FC 4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID FORMUL 4FC C13 H9 O2 F1 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 1H6 2H6 CONECT C7 4 C6 C12 C8 H7 CONECT C8 4 C7 C9 1H8 2H8 CONECT C9 4 C8 N10 1H9 2H9 CONECT N10 3 C9 C11 HN10 CONECT C11 4 N10 C12 1H11 2H11 CONECT C12 4 C7 C11 1H12 2H12 CONECT C13 3 C5 C14 H13 CONECT C14 3 C2 C13 H14 CONECT H3 1 C3 CONECT H4 1 C4 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H7 1 C7 CONECT 1H8 1 C8 CONECT 2H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT HN10 1 N10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT 1H12 1 C12 CONECT 2H12 1 C12 CONECT H13 1 C13 CONECT H14 1 C14 END HET 4FP 30 HETNAM 4FP 4-(4-FLUOROBENZYL)PIPERIDINE FORMUL 4FP C12 H16 N1 F1 RESIDUE 4FW 27 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB 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 HNE 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 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT HZ3 1 CZ3 CONECT HD1 1 CD1 CONECT HNE 1 NE1 CONECT HZ2 1 CZ2 CONECT HH2 1 CH2 CONECT HXT 1 OXT END HET 4FW 27 HETNAM 4FW 4-FLUOROTRYPTOPHANE FORMUL 4FW C11 H11 N2 O2 F1 RESIDUE 4GP 30 CONECT C1 4 O5 N1 C2 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 O4 H4 CONECT O4 2 C4 HO4 CONECT C5 4 C4 C6 O5 H5 CONECT O5 2 C1 C5 CONECT C6 4 C5 O6 1H6 2H6 CONECT O6 2 C6 HO6 CONECT N1 3 C1 C7 HN1 CONECT C7 3 N1 O7 C8 CONECT C8 3 C7 O8 O9 CONECT O7 1 C7 CONECT O8 2 C8 HO8 CONECT O9 1 C8 CONECT HO6 1 O6 CONECT 1H6 1 C6 CONECT 2H6 1 C6 CONECT H5 1 C5 CONECT H1 1 C1 CONECT HN1 1 N1 CONECT HO8 1 O8 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 4GP 30 HETNAM 4GP N-(BETA-D-GLUCOPYRANOSYL)OXAMIC ACID FORMUL 4GP C8 H13 N1 O8 RESIDUE 4HA 18 CONECT OA 2 HA CB CONECT CB 4 OA 2HB 3HB CG CONECT CG 4 CB 2HG 3HG CD CONECT CD 4 CG 2HD 3HD CE CONECT CE 4 CD 2HE 3HE NZ CONECT NZ 4 CE 1HZ 2HZ 3HZ CONECT HA 1 OA CONECT 2HB 1 CB CONECT 3HB 1 CB CONECT 2HG 1 CG CONECT 3HG 1 CG CONECT 2HD 1 CD CONECT 3HD 1 CD CONECT 2HE 1 CE CONECT 3HE 1 CE CONECT 1HZ 1 NZ CONECT 2HZ 1 NZ CONECT 3HZ 1 NZ END HET 4HA 18 HETNAM 4HA 4-HYDROXYBUTAN-1-AMINIUM FORMUL 4HA C4 H12 N1 O1 RESIDUE 4HC 18 CONECT CA 3 CA6 HA CA2 CONECT CA2 3 CA OA2 OA3 CONECT CA4 3 OA3 CD1 CA5 CONECT CA5 3 CA4 CD4 CA6 CONECT CA6 3 CA CA5 OA6 CONECT CD1 3 CA4 HD1 CD2 CONECT CD2 3 CD1 HD2 CD3 CONECT CD3 3 CD2 HD3 CD4 CONECT CD4 3 CA5 CD3 HD4 CONECT OA2 1 CA2 CONECT OA3 2 CA2 CA4 CONECT OA6 2 CA6 HA6 CONECT HA6 1 OA6 CONECT HA 1 CA CONECT HD1 1 CD1 CONECT HD2 1 CD2 CONECT HD3 1 CD3 CONECT HD4 1 CD4 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 4HF 54 CONECT C5 4 C4A C6 1H5 2H5 CONECT C4A 3 C5 C4 C8A CONECT C4 3 C4A N3 O4 CONECT O4 1 C4 CONECT N3 3 C4 C2 HN3 CONECT C2 3 N3 N2 N1 CONECT N2 3 C2 1HN2 2HN2 CONECT N1 2 C2 C8A CONECT C8A 3 C4A N1 N8 CONECT N8 3 C8A C7 HN8 CONECT C7 4 N8 C6 1H7 2H7 CONECT C6 4 C5 C7 C9 H6 CONECT C9 4 C6 C10 1H9 2H9 CONECT C10 4 C9 C3' 1H10 2H10 CONECT C3' 3 C10 C4' S2' 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 CB C HA CONECT C 3 CA OX1 OX2 CONECT OX1 2 C HX1 CONECT OX2 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 3 CG OE1 OE2 CONECT OE1 1 CD CONECT OE2 2 CD HE2 CONECT 1HN2 1 N2 CONECT 2HN2 1 N2 CONECT HN3 1 N3 CONECT 1H5 1 C5 CONECT 2H5 1 C5 CONECT H6 1 C6 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 1H10 1 C10 CONECT 2H10 1 C10 CONECT H4' 1 C4' CONECT H5' 1 C5' CONECT HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT HE2 1 OE2 CONECT HX1 1 OX1 CONECT 1H7 1 C7 CONECT 2H7 1 C7 CONECT HN8 1 N8 END HET 4HF 54 HETSYN 4HF 6R-2',5'-THIENYL-5,10-DIDEAZATETRAHYDROFOLIC ACID; HETSYN 2 4HF LY309887 HETNAM 4HF N-[(5-{2-[(6R)-2-AMINO-4-OXO-3,4,5,6,7,8- HETNAM 2 4HF HEXAHYDROPYRIDO[2,3-D]PYRIMIDIN-6-YL]ETHYL}-2-THIENYL) HETNAM 3 4HF CARBONYL]-L-GLUTAMIC 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 I1 C6 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 N2 O3 CONECT C11 4 C12 N2 1H11 2H11 CONECT C12 3 C11 O4 O2 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 1H11 1 C11 CONECT 2H11 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 N2 O4 I1 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 4HP 19 CONECT C8 3 C7 O1 O2 CONECT O1 1 C8 CONECT O2 2 C8 HO2 CONECT C7 4 C8 C1 1H7 2H7 CONECT C1 3 C7 C6 C2 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 1H7 1 C7 CONECT 2H7 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 1HN 2HN CONECT CA 4 N C HA CB CONECT C 3 CA O OXT CONECT O 1 C CONECT CB 4 CA 1HB 2HB CG CONECT CG 3 CB CD1 CD2 CONECT CD1 3 CG HD1 NE1 CONECT NE1 3 CD1 HE1 CE2 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 HZ3 CH2 CONECT CH2 3 CZ3 HH2 CZ2 CONECT CZ2 3 CE2 CH2 HZ2 CONECT OXT 2 C HXT CONECT HXT 1 OXT CONECT HA 1 CA CONECT 1HN 1 N CONECT 2HN 1 N CONECT 1HB 1 CB CONECT 2HB 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 END HET 4HT 28 HETNAM 4HT 4-HYDROXYTRYPTOPHAN FORMUL 4HT C11 H12 N2 O3 RESIDUE 4HX 46 CONECT NO 3 NH1 O3 O2 CONECT O2 1 NO CONECT O3 1 NO CONECT N 3 CA 1HN 2HN CONECT CA 4 N C CB HA CONECT C 3 CA N2' O CONECT O 1 C CONECT CB 4 CA CG 1HB 2HB CONECT CG 4 CB CD 1HG 2HG CONECT CD 4 CG NE 1HD 2HD CONECT NE 3 CD CZ HNE CONECT CZ 3 NE NH2 NH1 CONECT NH1 3 NO CZ HNH1 CONECT NH2 2 CZ HNH2 CONECT N1' 3 C' 1H1' 2H1' 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' 1HB' 2HB' CONECT CG' 4 N2' CB' CD' HG' CONECT CD' 4 N' CG' 1HD' 2HD' CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HG 1 CG CONECT 2HG 1 CG CONECT 1HD 1 CD CONECT 2HD 1 CD CONECT HNE 1 NE CONECT HNH1 1 NH1 CONECT HNH2 1 NH2 CONECT 1H1' 1 N1' CONECT 2H1' 1 N1' CONECT HO2' 1 O2' CONECT HN' 1 N' CONECT HA' 1 CA' CONECT 1HB' 1 CB' CONECT 2HB' 1 CB' CONECT HG' 1 CG' CONECT 1HD' 1 CD' CONECT 2HD' 1 CD' END HET 4HX 46 HETSYN 4HX 4-N-(NW-NITRO-L-ARGININYL)-TRANS-4-HYDROXYAMINO-L- HETSYN 2 4HX PROLINE AMIDE HETNAM 4HX (4R)-4-(HYDROXY{N~5~-[IMINO(NITROAMINO)METHYL]-L- HETNAM 2 4HX ORNITHYL}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 1HC3 CONECT C4 3 C2 C6 1HC4 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 1H10 CONECT C11 3 C1 C9 1H11 CONECT C12 3 C2 C10 1H12 CONECT C13 4 C1 C14 1H13 2H13 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 1HO1 CONECT O4 2 C14 1HO4 CONECT 1HC3 1 C3 CONECT 1H11 1 C11 CONECT 1H12 1 C12 CONECT 1H10 1 C10 CONECT 1HC4