# reduce_het_dict, Version 2.0, 5 November 2003 # Updates: # 11/05/2003 - V2.0 - JMW - the November 3, 2003 RCSB het_dictionary # with legacy entries: # CHL DOP ETY HSN IMP MEE MEO NHA POE PPA SED # from the reduce_het_dict update v1.1 # 11/29/2000 - V1.1 - JMW - The unusual bases 1mg, t6a and ria, found # in tRNA, were missing from the PDB derrived # standard connection table from 11/26/2000 # August 1998- V1.0 - JMW - Standard heterogen dictionary from PDB RESIDUE CHL 136 CONECT MG 4 N A N B N C N D CONECT CHA 3 C1A C4D CBD CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT N A 3MG C1A C4A CONECT C1A 3 CHA N A C2A CONECT C2A 4 C1A C3A CAA H2A CONECT C3A 4 C2A C4A CMA H3A CONECT C4A 3 CHB N A C3A CONECT CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA C1 CONECT N B 3MG C1B C4B 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 CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3MG 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 3 C2C OMC HMC CONECT OMC 1 CMC CONECT CAC 4 C3C CBC 1HAC 2HAC CONECT CBC 4 CAC 1HBC 2HBC 3HBC CONECT N D 3MG C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD CONECT C4D 3 CHA N D C3D CONECT CMD 4 C2D 1HMD 2HMD 3HMD CONECT CAD 3 C3D OBD CBD CONECT OBD 1 CAD CONECT CBD 4 CHA CAD CGD HBD CONECT CGD 3 CBD O1D O2D CONECT O1D 1 CGD CONECT O2D 2 CGD CED CONECT CED 4 O2D 1HED 2HED 3HED CONECT C1 4 O2A C2 1H1 2H1 CONECT C2 3 C1 C3 H2 CONECT C3 3 C2 C4 C5 CONECT C4 4 C3 1H4 2H4 3H4 CONECT C5 4 C3 C6 1H5 2H5 CONECT C6 4 C5 C7 1H6 2H6 CONECT C7 4 C6 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 4 C10 C12 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 1H20 2H20 3H20 CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD CONECT H2A 1 C2A CONECT H3A 1 C3A 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 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT HMC 1 CMC CONECT 1HAC 1 CAC CONECT 2HAC 1 CAC CONECT 1HBC 1 CBC CONECT 2HBC 1 CBC CONECT 3HBC 1 CBC CONECT 1HMD 1 CMD CONECT 2HMD 1 CMD CONECT 3HMD 1 CMD CONECT HBD 1 CBD CONECT 1HED 1 CED CONECT 2HED 1 CED CONECT 3HED 1 CED CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT H2 1 C2 CONECT 1H4 1 C4 CONECT 2H4 1 C4 CONECT 3H4 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 H8 1 C8 CONECT 1H9 1 C9 CONECT 2H9 1 C9 CONECT 3H9 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 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 3H20 1 C20 END HET CHL 136 HETNAM CHL CHLOROPHYLL B FORMUL CHL C55 H70 N4 O6 MG1 RESIDUE DOP 56 CONECT P 4 O1 O1' O2 O3 CONECT O1 2 P C1 CONECT O1' 2 P C1' CONECT O2 1 P CONECT O3 1 P CONECT C1 4 O1 C2 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 1H8 2H8 3H8 CONECT C1' 4 O1' C2' 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' 1H8' 2H8' 3H8' 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 3H8 1 C8 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 3H8' 1 C8' xxCONECT HO2 1 O2 END HET DOP 56 HETNAM DOP DIOCTYLPHOSPHATE FORMUL DOP C16 H35 O4 P1 RESIDUE ETY 7 CONECT C1 3 C2 1H1 2H1 CONECT C2 4 C1 1H2 2H2 3H2 CONECT 1H1 1 C1 CONECT 2H1 1 C1 CONECT 1H2 1 C2 CONECT 2H2 1 C2 CONECT 3H2 1 C2 END HET ETY 7 HETNAM ETY ETHYL GROUP FORMUL ETY C2 H5 RESIDUE HSN 75 CONECT SN 4 N A N B N C N D CONECT CHA 3 C1A C4D HHA CONECT CHB 3 C4A C1B HHB CONECT CHC 3 C4B C1C HHC CONECT CHD 3 C4C C1D HHD CONECT N A 3SN C1A C4A 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 CMA 4 C3A 1HMA 2HMA 3HMA CONECT CAA 4 C2A CBA 1HAA 2HAA CONECT CBA 4 CAA CGA 1HBA 2HBA CONECT CGA 3 CBA O1A O2A CONECT O1A 1 CGA CONECT O2A 2 CGA H2A CONECT N B 3SN C1B C4B 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 CBB HAB CONECT CBB 3 CAB 1HBB 2HBB CONECT N C 3SN 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 CBC HAC CONECT CBC 3 CAC 1HBC 2HBC CONECT N D 3SN C1D C4D CONECT C1D 3 CHD N D C2D CONECT C2D 3 C1D C3D CMD CONECT C3D 3 C2D C4D CAD 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 1 CGD CONECT O2D 2 CGD H2D CONECT HHA 1 CHA CONECT HHB 1 CHB CONECT HHC 1 CHC CONECT HHD 1 CHD 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 CONECT 1HMB 1 CMB CONECT 2HMB 1 CMB CONECT 3HMB 1 CMB CONECT HAB 1 CAB CONECT 1HBB 1 CBB CONECT 2HBB 1 CBB CONECT 1HMC 1 CMC CONECT 2HMC 1 CMC CONECT 3HMC 1 CMC 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 1HAD 1 CAD CONECT 2HAD 1 CAD CONECT 1HBD 1 CBD CONECT 2HBD 1 CBD CONECT H2D 1 O2D END HET HSN 75 HETNAM HSN PROTOPORPHYRIN IX CONTAINING SN(II) FORMUL HSN C34 H32 N4 O4 SN1 # reduce het dict update 11/26/2000 # The unusual bases 1mg, t6a and ria, found in tRNA, were missing from # the PDB derrived standard connection table. Added 11/26/2000 jmw # 1mg: although the N1 methyl is sometimes named C1A, the official name # is CM1. Examples of both systems are provided but only CM1 # will be used unless the file is edited (jmw, 20001126) RESIDUE MEE 6 CONECT C 4 S 1H 2H 3H CONECT S 2 C HS CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C CONECT HS 1 S END HET MEE 6 HETNAM MEE METHANETHIOL FORMUL MEE C1 H4 S1 RESIDUE MEO 2 CONECT OD1 CONECT OD2 END HET MEO 2 HETNAM MEO OXYGENS BOUND TO MET SD FORMUL MEO O2 RESIDUE NHA 18 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA CG 1HB 2HB CONECT CG 3 CB OD1 ND2 CONECT OD1 1 CG CONECT ND2 3 CG 1HD2 2HD2 CONECT C 3 O CA NT CONECT O 1 C CONECT NT 3 C 1HNT 2HNT CONECT 1HN 1 N CONECT 2HN 1 N CONECT HA 1 CA CONECT 1HB 1 CB CONECT 2HB 1 CB CONECT 1HD2 1 ND2 CONECT 2HD2 1 ND2 CONECT 1HNT 1 NT CONECT 2HNT 1 NT END HET NHA 18 HETNAM NHA C-DEHYDROXY-C-AMINO-ASPARAGINE FORMUL NHA C4 H9 N3 O2 RESIDUE POE 34 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 O9 1H8 2H8 CONECT O9 2 C8 C10 CONECT C10 4 O9 C11 1H10 2H10 CONECT C11 4 C10 O12 1H11 2H11 CONECT O12 2 C11 HO2 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 1H10 1 C10 CONECT 2H10 1 C10 CONECT 1H11 1 C11 CONECT 2H11 1 C11 CONECT HO2 1 O12 END HET POE 34 HETNAM POE (HYDROXYDIMETHYLENEOXY)OCTANE FORMUL POE C10 H22 O2 RESIDUE PPA 11 CONECT N 3 P 1HN 2HN CONECT P 4 N O1 O2 C CONECT O1 1 P CONECT O2 1 P CONECT C 4 P 1H 2H 3H CONECT 1HN 1 N CONECT 2HN 1 N xxCONECT HO2 1 O2 CONECT 1H 1 C CONECT 2H 1 C CONECT 3H 1 C END HET PPA P 2 11 HETNAM PPA METHYLAMINOPHOSPHINIC ACID FORMUL PPA C1 H6 N1 O2 P1 RESIDUE SED 15 CONECT N 3 CA 1HN 2HN CONECT CA 4 N CB C HA CONECT CB 4 CA OG O1 HB CONECT OG 2 CB HOG CONECT O1 2 CB HO1 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 HB 1 CB CONECT HOG 1 OG CONECT HO1 1 O1 CONECT HXT 1 OXT END HET SED 15 HETNAM SED BETA-HYDROXYSERINE FORMUL SED C3 H7 N1 O4 #---------------------------------------------- # from the November 3, 2003 RCSB het_dictionary # xx-ed out 424 Phosphate OH hydrogens (JM Word) # 101 103 125 126 127 129 12A 137 13P 16G 1C5 1MA 1MG 1R # 2AM 2AR 2BF 2CP 2DA 2DF 2DT 2GP 2MA 2MG 2MU 2PG 2PH 2PL # 35G 3CP 3DR 3GP 3PG 4AC 4IP 4SU 5CM 5GP 5IT 5IU 5MC 5MU # 5NC 5PA 5PC 64T 6FA 6HA 6HC 6HG 6HT 6IA 6PG 70U 7MG 7RA # 7RP 8BR 8OG A A23 A2P A3P A5P AAM ABM ABR ABS AD2 ADJ # AEP AET AFP AGF AGP AHG AHM AMA AMD AMO AMP APX AS ASQ # ASU ATD ATM ATR AVC AXP B12 BE1 BFP BGM BGP BMP BMQ BRU # C C25 C2P C2S C3P C5P CAP CAR CBA CCC CCP CGP CH CIP CMP # CMR CNC COB COY CP CPA CPG CPR CRB CYQ D1P D3 D6G DA DC # DCG DCM DCS DDG DES DFC DFG DFT DG DGG DGP DHG DHU DI # DNR DOC DPY DRP DRT DU DXP E E4P EDA EDC EQP ESO F42 F6P # FA5 FAA FAD FAE FAG FAS FBP FCN FDA FDP FDQ FHU FLX FMA # FMN FMP FNS FOS FPC FVF FYA G G16 G1P G25 G2S G3H G3P G6P # G6Q G7M GAO GCK GEL GFP GLP GMS GN7 GP1 GP4 GPG GPL GPM # GS GSR GSS H2P H2U H5P HEE HEP HEU HH2 HIP HPD I IC IG # IGP IGU IK2 ILP IMC IMP INB INJ IPL IPP ISP KAM KET KPH # L1P L3P L4P LCS LG6 LGP LIO LLP M1G M2G M6P MA6 MBZ MCD # MEP MIA MIS MLN MPL MPN MRC MRG MTE MTQ MTR MUP N NAP NBP # NBS NCN NDE NDO NDP NEP NMA NOP NP3 NPL NRI ODP OIP OMC # OMG OMP OMU ONE ORP P P2P P2U P3M P5P PA5 PAE PAG PAH PAJ # PAL PAN PAO PAT PC2 PCP PCT PDD PDI PDL PDU PE6 PED PEF # PEP PEQ PFM PGA PGC PGH PGN PGP PGS PGU PLA PLC PLD PLG # PLP PLS PLT PMM PMO PMP PN2 PNP PNS POB PP3 PPD PPE PPG # PPH PPM PPU PQ1 PRN PRP PST PSU PTA PTE PTT PU PVA PXG # PXP PY4 PY5 PY6 PYO PYP PYY QUO R R1P R5P RBZ RHA RIA RMB # RMP ROB RT RUB RVP RXP S02 S4U S6G SC SCD SCP SEP SGP SHT # SMP SPG SPT SRA SUR T T23 T2S T3P T6A T6P TAF TAP TFT TGP # THP THX TLC TLN TMP TP7 TPO TS TSP U U25 U2G U3P U5P U89 # U8U UAR UFP UM3 UMP UMS UP6 UPA UR2 UVW VG1 X XBP XDP XMP # Y YG YRR YYG Z ZAP 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 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 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 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 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 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 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 xxCONECT 2HOP 1 O2P xxCONECT 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 xxCONECT 2HOP 1 O2P xxCONECT 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 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* xxCONECT 2HOP 1 O2P xxCONECT 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* xxCONECT 2HOP 1 O2P xxCONECT 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* xxCONECT 2HOP 1 O2P xxCONECT 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 xxCONECT 2HOP 1 O2P xxCONECT 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 xxCONECT 3HOP 1 O3P xxCONECT 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 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 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 xxCONECT 2HOP 1 O2P xxCONECT 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 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 xxCONECT 2HOP 1 O2P xxCONECT 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 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 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