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Showing structure for CHEM053569: 4-(2,6-dichlorophenyl)-1,1'-biphenyl
57115199 -OEChem-10111918483D 32 34 0 0 0 0 0 0 0999 V2000 2.4626 2.7406 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4590 -2.7404 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.1214 0.0009 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6682 0.0017 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5682 0.0000 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1151 0.0004 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4241 0.0017 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4240 0.0007 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.0020 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9708 0.0011 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2664 1.2076 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -1.2083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8133 1.2079 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8116 -1.2080 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6613 1.2068 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6596 -1.2094 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2083 1.2070 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2064 -1.2090 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -0.0017 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9048 -0.0014 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 0.0017 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9522 0.0000 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4990 0.0022 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 0.0006 2.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2859 2.1589 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2828 -2.1583 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2217 2.1383 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2188 -2.1416 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7521 2.1471 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7490 -2.1499 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4440 -0.0025 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9908 -0.0023 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 20 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 57115199 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 0.18 12 0.18 13 -0.15 14 -0.15 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 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 30 0.15 31 0.15 32 0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 3 4 7 8 9 10 rings 6 5 11 12 15 16 19 rings 6 6 13 14 17 18 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 0367823F00000001 > <PUBCHEM_MMFF94_ENERGY> 67.9726 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18411981381895008257 11287383 113 18409167727117702467 11370993 70 18408886256294138538 11405975 8 18411140238393691833 11796584 16 18202284684741298391 12107183 9 17692254028200554131 12236239 1 17846499231841300498 12730499 353 18334020509864403770 12788726 201 17274827896143236483 13167823 11 18413106169426745143 13533116 47 18341895151760032346 13583140 156 18341898540858097771 13760787 19 18201998845760979079 14251764 18 17967527991860297128 14341114 176 18411705382912059113 14528608 73 18410014368419725380 14573314 32 18261392226325941765 15250474 111 18271228500372578559 15788980 27 17846777408082719901 15848702 151 18334012778785906349 17349148 13 14996281422772130507 17834072 33 18411698798663793415 17844677 252 18411707577862049433 1813 80 16877667829206746151 18186145 218 17749101205944607533 18222031 100 15339112433888829113 18681886 176 18201715185094197258 200 152 18272369771597101242 20645477 70 18341897346804825254 21033648 29 17677035915594869669 21267235 1 18271531914484452014 21709351 56 18412257354654661885 23402539 116 18410289216494078317 23536379 177 18410856542744770201 23557571 272 17458059335684710389 23559900 14 18410570712465584161 23569914 2 17617321430279770605 23569943 247 17170104842325796787 239999 70 18272657822807591510 300161 21 18335977606318007903 3004659 81 18411983525226445114 34797466 226 18130798892162006037 351380 180 18408886252194122489 3545911 37 18409731759619264009 4073 2 18041003980803028267 4214541 1 18410575072342770369 4340502 62 18413669127901594146 465052 167 18060706103917586238 474 4 18335422434413644888 5104073 3 18410012135068354633 542803 24 17749111097048510093 67856867 119 18341048626564583713 7495541 125 17775001353609503555 77779 3 18410575089395870137 8272917 22 18341335509295185526 9709674 26 18409174306987170051 9971528 1 17749111092806388148 9981440 41 16960712031477823365 > <PUBCHEM_SHAPE_MULTIPOLES> 415.33 12.88 2.01 0.91 8.66 0 0 0 0.01 -1.82 0 0.08 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 901.871 > <PUBCHEM_SHAPE_VOLUME> 217.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053569: 4-(2,6-dichlorophenyl)-1,1'-biphenyl
