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Showing structure for T3D0455: 2,3',4,4'-Tetrachlorobiphenyl
36185 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 0.9123 2.4784 -0.7350 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6255 -0.8485 -2.1464 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.0277 0.0996 0.6113 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -0.3940 -0.1180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -0.0674 0.2405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -0.1138 0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3145 -0.4307 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 0.3411 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 0.9852 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5645 -1.2994 0.4925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -0.3857 -0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.3862 1.5245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 0.8987 -0.3681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9543 -1.3857 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3102 0.0227 0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6978 -0.2867 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8418 -0.7491 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5352 0.6281 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0029 -2.1676 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9787 0.7071 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6337 1.7543 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -2.3158 0.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 12 2 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 13 16 2 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 14 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 36185 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 4 3 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 -0.15 13 -0.15 14 -0.15 15 0.18 16 0.18 17 0.15 18 0.15 19 0.15 2 -0.18 20 0.15 21 0.15 22 0.15 3 -0.18 4 -0.18 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 15 rings 6 6 9 10 13 14 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 00008D5900000002 > <PUBCHEM_MMFF94_ENERGY> 44.2157 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17917990607545599815 11471102 20 18186806893842454504 11578080 2 17842804855202656393 12236239 1 18202848746610616658 12403259 415 16950560012562495757 124424 183 17240760688102995088 13134695 92 18260827116115214780 13538477 17 17775003513941233779 13581323 91 17203611462622651691 13760787 5 18334015004027293676 14115302 16 17846217791166325447 14386348 63 17240489099819285498 14993402 34 18412259545436246062 15219456 202 17240483627962274460 16752209 62 17274526716262863943 16945 1 18260823830116709552 17357779 13 18040989627243799676 17834072 33 17704071824379474360 1813 80 18267884817040032532 18186145 218 18114173172701439715 19049666 15 17023172774194293705 200 152 18410571777564647899 20279233 1 16950572068604293434 20510252 161 15502370106867620357 20645476 183 18201159940333242991 20645477 56 15213297500340036951 20645477 70 17822851975118057770 21267235 1 18337403668435539090 21639500 275 18189616214364951068 22112679 90 17846510260953820201 23175994 123 17749398048361906212 232386 152 17203323459564656933 23402539 116 18342736308356747326 23402655 69 18336541621054203141 23493267 7 15502366820637552252 23526113 38 17386829647900688814 23557571 272 15267073514194819568 23559900 14 15936961939186382682 23598291 2 18272651298213919365 26918003 58 18187653504678747683 474 4 18125435556468502272 69090 78 17386008403352412339 7495541 125 16950576518232486344 77492 1 18202567284487100803 9981440 41 17264675302289036072 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 9.21 1.47 1.4 1.59 0.75 -0.3 -1.8 -0.42 0.95 -0.34 -1.78 -0.12 -1.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 693.894 > <PUBCHEM_SHAPE_VOLUME> 185.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0455: 2,3',4,4'-Tetrachlorobiphenyl