12VCE_TC7_A_1478 2 RCSB PDB12061707043D 3Coordinates from PDB:2VCE:A:1478 Model:1 without hydrogens 4 10 10 0 0 0 0 999 V2000 5 15.0430 26.6550 28.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 6 13.9210 27.4510 28.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 7 13.8870 28.6260 28.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 8 14.9890 28.9800 27.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 9 16.1250 28.2100 27.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 10 16.1130 27.0340 28.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 11 15.0900 30.4660 26.4710 Cl 0 0 0 0 0 0 0 0 0 0 0 0 12 17.5780 26.0400 27.9330 Cl 0 0 0 0 0 0 0 0 0 0 0 0 13 12.7700 29.3850 28.2970 O 0 0 0 0 0 0 0 0 0 0 0 0 14 15.1090 25.1600 29.7970 Cl 0 0 0 0 0 0 0 0 0 0 0 0 15 4 5 1 0 0 0 0 16 4 3 2 0 0 0 0 17 4 7 1 0 0 0 0 18 5 6 2 0 0 0 0 19 6 1 1 0 0 0 0 20 6 8 1 0 0 0 0 21 1 2 2 0 0 0 0 22 1 10 1 0 0 0 0 23 2 3 1 0 0 0 0 24 3 9 1 0 0 0 0 25A 1 26C1 27A 2 28C2 29A 3 30C3 31A 4 32C4 33A 5 34C5 35A 6 36C6 37A 7 38CL1 39A 8 40CL3 41A 9 42O1 43A 10 44CL5 45M END 46> <InstanceId> 472VCE_TC7_A_1478 48 49> <ChemCompId> 50TC7 51 52> <PdbId> 532VCE 54 55> <ChainId> 56A 57 58> <ResidueNumber> 591478 60 61> <InsertionCode> 62 63 64> <Model> 651 66 67> <AltIds> 68 69 70> <MissingHeavyAtoms> 710 72 73> <ObservedFormula> 74C6 O Cl3 75 76> <Name> 772,4,5-trichlorophenol 78 79> <SystematicName> 802,4,5-trichlorophenol 81 82> <Synonyms> 83 84 85> <Type> 86non-polymer 87 88> <Formula> 89C6 H3 Cl3 O 90 91> <MolecularWeight> 92197.446 93 94> <ModifiedDate> 952011-06-04 96 97> <Parent> 98 99 100> <OneLetterCode> 101 102 103> <SubcomponentList> 104 105 106> <AmbiguousFlag> 107 108 109> <InChI> 110InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H 111 112> <InChIKey> 113LHJGJYXLEPZJPM-UHFFFAOYSA-N 114 115> <SMILES> 116c1c(c(cc(c1Cl)Cl)Cl)O 117 118$$$$ 119