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Showing structure for CHEM050766: 2,3,4,5-tetrachloro-6-(2-chlorophenyl)-1,1'-biphenyl
184870 -OEChem-10111917283D 32 34 0 0 0 0 0 0 0999 V2000 1.7097 3.1122 -0.2233 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 -3.1570 0.0569 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4756 1.6114 -0.1222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5482 -1.5273 0.0184 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7167 1.4421 2.5603 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 0.6459 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5951 -0.7532 -0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7107 1.3363 -0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -1.4975 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 1.3711 -0.1455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8287 -1.4152 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9881 0.7030 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0203 -0.6901 -0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3678 1.7337 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2677 1.5900 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2278 -1.9097 -1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2588 -1.8028 1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5946 2.3914 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4944 2.2482 -1.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4238 -2.6275 -1.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4549 -2.5205 1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1578 2.6486 -0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0374 -2.9332 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 1.2867 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7623 -1.6818 -2.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 -1.5104 2.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 2.7103 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 2.4487 -2.4889 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -2.9490 -2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -2.7624 2.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 3.1607 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9678 -3.4931 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 11 13 2 0 0 0 0 12 13 1 0 0 0 0 14 18 2 0 0 0 0 15 19 1 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 17 21 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 27 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 29 1 0 0 0 0 21 23 1 0 0 0 0 21 30 1 0 0 0 0 22 31 1 0 0 0 0 23 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 184870 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.18 11 0.18 12 0.18 13 0.18 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 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 5 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 6 7 10 11 12 13 rings 6 8 14 15 18 19 22 rings 6 9 16 17 20 21 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 0002D22600000001 > <PUBCHEM_MMFF94_ENERGY> 80.0762 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18339084920329721455 10967382 1 18049721819905717822 1100329 8 18192425269506511570 11578080 2 17416383549956346755 11582403 64 16301166326375138797 12422481 6 18122095094382826603 12788726 201 18263633129607247714 13132413 78 17622461844938895785 13134695 92 17694220380467112055 13140716 1 18266465501799112953 13583140 156 17459193980087192064 13965767 371 17554096217610533515 14178342 30 18340194259412753360 14223421 5 18338236084779412680 14787075 74 18059287665847235121 14790565 3 17183076167941682853 15309172 13 18121223069244133441 15324884 4 17606694517125767717 16728300 4 16233910140722927146 16752209 62 18266452282232634550 16945 1 18410849975639554255 17138139 8 17840545351008355237 17357779 13 18195797703269866255 17492 54 18118672224053428813 19591789 44 18048314449201269255 20510252 161 18270400636956697560 20600515 1 17045158939374365828 20691752 17 17695616742569429930 20739085 24 17758140445723831931 21197605 99 18339377279813863763 21236236 1 18409729604015192940 21330990 113 17334207326465414041 21641784 216 17970921174231345004 21756936 100 17488204624815167720 23419403 2 17343770758349577929 23558518 356 18186524336486486698 23559900 14 18270393873064006446 238 59 17466757426333400365 25147074 1 18261110782031122086 2748010 2 18050023098618142003 283562 15 18266176321793718786 3027735 51 18338517551039932634 3060560 45 17830725457366507741 350125 39 18194126433096457500 352729 6 18200315407680632326 404807 14 14110782853111772422 4340502 62 18054524517204428193 469060 322 18118132595593388352 5104073 3 18337659872758214560 70251023 43 18269829972878899310 81228 2 18188767370097918825 9981440 41 17197368543375782128 > <PUBCHEM_SHAPE_MULTIPOLES> 482.68 6.11 4.51 1.45 5.62 0.86 -0.53 0.08 0.49 -2.52 0.23 -1.2 -0.42 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 1024.464 > <PUBCHEM_SHAPE_VOLUME> 258.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM050766: 2,3,4,5-tetrachloro-6-(2-chlorophenyl)-1,1'-biphenyl
