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Showing structure for CHEM050340: 5-chloro-2-(4-chlorophenyl)-1,1'-biphenyl
18410613 -OEChem-10111917153D 32 34 0 0 0 0 0 0 0999 V2000 5.1982 1.1576 0.0018 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2734 1.1733 0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6881 1.0886 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4036 -0.1088 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7634 1.1092 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7346 -1.3916 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3671 2.3070 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7982 -0.0877 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4610 1.1197 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 1.1189 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 2.3279 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 1.1306 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4118 -2.0096 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 -2.0095 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8556 1.1399 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8550 1.1393 1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2351 -3.2454 1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2360 -3.2454 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 1.1496 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5590 -3.8634 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 3.2508 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3613 -1.0195 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 1.1126 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9317 1.1113 2.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2777 3.2846 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 -1.5419 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6550 -1.5418 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 1.1474 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3849 1.1464 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -3.7264 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -3.7263 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0629 -4.8254 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 19 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 11 2 0 0 0 0 7 21 1 0 0 0 0 8 12 2 0 0 0 0 8 22 1 0 0 0 0 9 15 1 0 0 0 0 9 23 1 0 0 0 0 10 16 2 0 0 0 0 10 24 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 13 17 1 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 19 2 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 18410613 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.15 12 0.18 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 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 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 11 12 rings 6 5 9 10 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> 0118EC7500000001 > <PUBCHEM_MMFF94_ENERGY> 65.5029 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17617951660757213612 10871710 139 16890635761234220372 11370993 70 18410013247686663649 11421498 54 17560527188243659521 116883 192 17907298007025602446 12035758 1 18197523778139660042 12236239 1 17703790301625932109 12422481 6 17976855225854848795 12553582 1 17187010787359637747 12592029 89 18261948557534488473 12643181 29 18341344332170738462 12715332 25 18411416224544700648 12788726 201 17760918941666880658 13052359 8 18338234989415241178 13083527 12 17829312610489034003 13132413 78 16538782213781875721 13140716 1 18410849945448208803 13149001 5 18125754298944323854 13681431 1 17762606296588257884 13836976 161 18408887338921049573 14866123 147 18335696204593781250 15309172 13 18409168809354970144 16945 1 18194682562118910724 17138139 8 17698972354032764711 18915476 22 18191292781209625037 19591789 44 18408884053038874742 20344682 1 17894348860901069285 204376 136 18408605863807065024 20567600 347 18334580109796107347 20602899 9 16128382601192198998 20645477 70 18266170627015283117 21054139 6 18271512183351739247 21197605 99 18193288597084021035 21421861 104 18052546461151715313 21524375 3 18409167722875508600 21731516 1 17258788014480206383 22182313 1 17986419839187451334 22224240 67 18410574007196389833 2255824 54 18268713805477822469 23419403 2 17053080667243614854 23558518 356 17683802481998198600 25147074 1 17899410072602565228 257057 1 17183054752716968155 2748010 2 18264233377046280130 283562 15 17328297464741097736 298252 57 17060337431001781556 3060560 45 18408602526580579012 3380486 145 16687086511005246342 33824 294 18336548210024392097 3383291 50 18194121812165743714 350125 39 17762343917680542056 352729 6 18199481024531958720 404807 14 15045864793539141958 4340502 62 18411990161283058041 5104073 3 18122610911861819192 5364581 5 16030392651488691834 59755656 520 18411133654113920524 6138700 20 18123757453006666510 6669772 16 18411140195766454406 7164475 11 17833269001750892284 7364860 26 18195529181893304053 81228 2 17686607348586367776 8272917 22 18268997475615812277 > <PUBCHEM_SHAPE_MULTIPOLES> 415.33 6.9 4.08 1.2 0.68 5.31 0 -6.9 0 -0.1 0 0.6 0.43 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 901.748 > <PUBCHEM_SHAPE_VOLUME> 215.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM050340: 5-chloro-2-(4-chlorophenyl)-1,1'-biphenyl
