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Showing structure for T3D0446: 2,3,3',5-Tetrachlorobiphenyl
91705 -OEChem-10171906463D 22 23 0 0 0 0 0 0 0999 V2000 -0.4046 2.5829 -0.0706 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 2.3958 0.2833 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 -2.9598 0.1416 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.2137 -0.1607 2.0664 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 -0.1327 -0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9751 -0.1235 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 1.0428 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1091 -1.3705 -0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8040 -0.1441 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5322 -0.0945 -1.5606 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5954 0.9807 0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4941 -1.4328 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2371 -0.2570 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1900 -0.1354 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9183 -0.0854 -1.7172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7472 -0.1058 -0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5348 -2.2918 -0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3716 -0.1667 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9005 -0.0780 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -0.3095 0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 -0.0624 -2.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8255 -0.0985 -0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 14 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 8 12 2 0 0 0 0 8 17 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 10 15 2 0 0 0 0 10 19 1 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 13 20 1 0 0 0 0 14 16 2 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 91705 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.18 10 -0.15 11 0.18 12 0.18 13 -0.15 14 0.18 15 -0.15 16 -0.15 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 0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 6 5 7 8 11 12 13 rings 6 6 9 10 14 15 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> 0001663900000001 > <PUBCHEM_MMFF94_ENERGY> 44.6338 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 17894909624662954035 11132069 177 18341894052301048081 12236239 1 17748831816995227470 12500047 106 18340771429432874055 12553582 1 18193286406075745099 13083527 12 17767949193197512591 13140716 1 18411980299415992209 13214271 11 18130497600200903556 13296908 3 17846787316424799622 13538477 17 18187650176031678524 13583140 156 17916565606174494002 13878862 14 16536240581223967209 14178342 30 18409444769540847426 15219456 202 17489587857412658294 15375358 24 17846489301465773968 15375462 189 17895202137578962873 15669948 3 18334303067014441847 15842332 3 17749398082605489598 16752209 62 18408603682275096951 16945 1 18411144640861750991 18175812 5 17703792513596815196 18186145 218 17631742560084076104 19049666 15 17630619924563433518 19422 9 17822013124770275258 200 152 16732974349432928610 20279233 1 17775284945699272294 20510252 161 18271815643764988379 20600515 1 18411973637885007032 20715346 28 17632300089899572238 21065201 7 18341900675393839134 21452121 199 17907293609153131911 21639500 275 15864927563314103318 21650355 55 18337378418222540313 22112679 90 17967814942155419140 22943178 12 17846505820031300830 23184049 29 18266178525138178885 232386 152 18261390091489981058 23366157 5 17754176702085208653 23402539 116 18270953553428867085 23419403 2 17830979745168839829 23526113 38 17057822702281025086 23557571 272 18201727244871740868 23559900 14 18271532979594124278 23598291 2 17749398074163365246 2748010 2 18059308581836677231 474 4 16952552418359472876 495365 180 17202190812042776150 573450 72 18260542320922757042 5902787 121 18265335186523601467 6049 1 17703805729200505282 633830 44 13901637401902787912 7097593 13 17971177150256055818 7364860 26 17839471329273066565 7615 1 17822010942868574492 77492 1 17676492752254483190 81228 2 18270413702015356729 88987 49 18410580560788612076 90316 7 18187920630112349212 > <PUBCHEM_SHAPE_MULTIPOLES> 336.75 7.41 2.41 1.35 2.98 0.07 0.03 -0.89 1.86 -4.11 0.18 2.15 -0.08 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 693.948 > <PUBCHEM_SHAPE_VOLUME> 188.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0446: 2,3,3',5-Tetrachlorobiphenyl