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Showing structure for CHEM053780: 4-(2,3,4,6-tetrachlorophenyl)-1,1'-biphenyl
188417 -OEChem-10111918553D 32 34 0 0 0 0 0 0 0999 V2000 1.9494 -2.5200 -0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7514 2.9307 -0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1036 -2.3567 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 0.5077 0.0047 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5406 0.1356 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 0.0166 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9860 0.1974 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 0.1071 -1.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1556 0.1046 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6922 -0.0451 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5505 0.0477 -1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5491 0.0450 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7535 -0.9734 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 1.4395 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4407 1.1320 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3374 -1.2817 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1465 -0.9030 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0244 1.5101 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7820 0.3388 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8343 1.0724 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7310 -1.3413 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4794 -0.1642 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 0.1307 -2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3727 0.1261 2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 0.0262 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0762 0.0215 2.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9536 2.1044 0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7693 -2.2090 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5196 2.4791 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4172 1.9888 0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2335 -2.3040 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5645 -0.2107 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 4 19 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 9 12 2 0 0 0 0 9 24 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 15 20 1 0 0 0 0 15 27 1 0 0 0 0 16 21 2 0 0 0 0 16 28 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188417 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 11 -0.15 12 -0.15 13 0.18 14 0.18 15 -0.15 16 -0.15 17 0.18 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 3 -0.18 30 0.15 31 0.15 32 0.15 4 -0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 10 15 16 20 21 22 rings 6 5 6 8 9 11 12 rings 6 7 13 14 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 0002E00100000001 > <PUBCHEM_MMFF94_ENERGY> 73.5722 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18194683658480751046 10595046 47 18340487858955325361 10673678 19 17752222814663160956 11287383 113 18408886256641654939 11719270 70 18342171146965400994 12107183 9 17692254037033068849 12166972 35 18130790083195060369 12236239 1 17846500331305494504 12516196 113 18411981355988197400 12788726 201 17274829012866316939 13167823 11 18412542128725664935 13533116 47 18202282468590758682 13583140 156 18341618174199168851 13760787 19 18201998850356548775 14170010 4 18409166632233689112 14251764 18 18040431114413444888 14341114 176 18410859858686583693 14849402 71 18265617765587462884 15183329 4 18410856542882160601 15788980 27 17918270957161569069 15848702 151 18334574646618643589 15849732 13 17988926686912290476 17349148 13 16702586034601462305 17834072 33 18412544323279613471 17844677 252 18411706478508677193 18681886 176 18272645796402790266 200 152 18344145890784899579 20028762 73 18272650100425348774 20645477 70 18410012105072583190 21033648 29 17677033725267050309 21267235 1 18342462500514065934 21709351 56 18340198682896577149 221357 26 18333729096085670972 22224240 67 18334571382854935794 23402539 116 18409445899781624685 23536379 177 18411419497140903809 23559900 14 18410006676318083585 23569914 152 16452863656822256543 23569914 2 17618447330466187865 23569943 247 17315347034326125867 239999 70 18343306942307913502 3004659 81 18335985281535699522 314173 85 16805042908938945781 335352 9 18410015460259277532 3545911 37 18411138047855050889 3633792 109 18335692812091109679 4072396 5 16702020850911541551 4073 2 18041565848408808251 4214541 1 18410573977326556961 4340502 62 18413388760815371270 465052 167 18343868805455078942 5104073 3 18413672413688310691 542803 24 17749391481298738845 59755656 215 18408608050261903942 67856867 119 18341894159902233161 7495541 125 17703225239070100401 8272917 22 18413111640988012670 9971528 1 17894351094299634229 > <PUBCHEM_SHAPE_MULTIPOLES> 460.23 15.29 2.18 0.88 9.13 0.01 0 1.76 0.02 -2.33 0 0.21 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 980.205 > <PUBCHEM_SHAPE_VOLUME> 245.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053780: 4-(2,3,4,6-tetrachlorophenyl)-1,1'-biphenyl
