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Showing structure for CHEM053793: 4-(2,3,4,5-tetrachlorophenyl)-1,1'-biphenyl
184913 -OEChem-10111918553D 32 34 0 0 0 0 0 0 0999 V2000 1.7911 2.6107 0.0009 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9440 2.4791 -0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.6174 -2.9759 -0.0002 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.3856 -0.3239 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4086 -0.0913 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 -0.0736 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8554 -0.1000 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -0.0878 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2888 -0.0862 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8282 -0.0624 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -0.0789 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -0.0776 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6127 1.0748 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -1.3389 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5348 -1.2651 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5164 1.1508 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 1.0108 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8953 -1.4026 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6475 -0.2279 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9299 -1.2545 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 1.1614 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 -0.0413 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2396 -0.0912 2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2393 -0.0885 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 -0.0755 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -0.0732 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9171 -2.2576 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0141 -2.2198 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9812 2.0975 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 -2.1909 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4474 2.1060 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7043 -0.0329 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 2 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 2 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 184913 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 11 -0.15 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 0.18 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.18 30 0.15 31 0.15 32 0.15 4 -0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 10 15 16 20 21 22 rings 6 5 6 8 9 11 12 rings 6 7 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0002D25100000001 > <PUBCHEM_MMFF94_ENERGY> 74.0382 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18122626051547527622 10595046 47 18341331171451900497 10673678 19 17824561870755837988 11287383 113 18409730677255785539 12107183 9 17764030164552358409 12166972 35 18202003243686508985 12236239 1 17846499236094102258 12403259 415 17748816419374168797 12516196 113 18410575067493778744 12616971 3 17917421034177491454 12730499 353 18335708281930462826 12741549 16 17894900820682371236 12788726 201 17346607343640389395 13073987 5 18413110558978040001 13167372 99 18272093743151144705 13167823 11 18411416215854909495 13533116 47 18342176648496312250 13583140 156 18198349652762668491 13782708 43 17749385936280136930 13785724 45 17768539287440054582 14251764 18 18186799206099089992 14341114 176 18409733963122200629 14461889 52 18263641938685645810 14933364 13 18409732867805332861 15183329 4 18410575063573513945 15250474 111 18129646612804097167 15788980 27 17989484117716379695 15848702 151 18334574646549967887 15849732 13 17989488524426763228 17349148 13 16630529540027553025 17834072 33 18412544327421606471 17844677 252 18411143515390701125 19427546 62 18263364866672547658 200 152 18343864407202559995 20157964 124 18410857685058566120 20645477 70 18409730634501648594 21033648 29 17531231873453330053 21267235 1 18342462517630430198 21279426 13 18116989992595752309 21344244 78 18058434440697516834 21641784 216 16916804979968227729 220451 1 18060142072075452791 221357 26 18333729091816999476 23081809 10 17918272052605004813 23402539 116 18410571791167007061 23536379 177 18411700963596264643 23557571 272 17095238095284530724 23559900 14 18410007758586376275 23569914 152 16525767866276404511 23569914 2 17617039955529854821 23569943 247 17243007956747984915 239999 70 18341334409984479062 29717793 49 17703798002865699828 3004659 81 18272090470343652366 314173 85 16660363671482365413 335352 9 18410014352036395846 34797466 226 18059585723217694877 3545911 37 18411138047501486593 4072396 5 16702018639077438519 4073 2 18114186392505723963 4214541 1 18410856560373090529 4340502 62 18409165536727021298 465052 167 18272373040458110542 5104073 3 18410858754848120083 542803 24 18408040719278043941 70251023 43 18193278495146646442 7495541 125 17703225234796258099 8272917 22 18413110554672497206 9971528 1 17894915130795268453 > <PUBCHEM_SHAPE_MULTIPOLES> 460.23 16.2 2.22 0.88 11.16 0.13 0 -1.42 0.01 -3.53 0 0.24 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 979.44 > <PUBCHEM_SHAPE_VOLUME> 245.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053793: 4-(2,3,4,5-tetrachlorophenyl)-1,1'-biphenyl
