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Showing structure for CHEM053639: 4-(2,4,5-trichlorophenyl)-1,1'-biphenyl
90106451 -OEChem-10111918513D 32 34 0 0 0 0 0 0 0999 V2000 1.9662 -2.7698 0.5489 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9924 2.5912 -0.5146 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6038 -0.1594 0.0309 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -0.0400 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1477 0.0510 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0863 -0.0876 0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5939 0.0967 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0563 0.2184 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -0.2528 -1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4503 0.2639 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4511 -0.2074 -1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7815 -1.2735 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7861 1.0958 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2704 0.9155 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3114 -0.6778 -0.9299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1811 1.0932 -0.2183 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1764 -1.2762 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8761 -0.0929 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6646 0.9599 0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7055 -0.6336 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3821 0.1852 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4722 0.3795 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4715 -0.4493 -2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 0.4375 2.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9497 -0.3493 -2.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2457 2.0228 -0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 1.5593 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8294 -1.3530 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7183 -2.2018 0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1919 1.6024 1.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2650 -1.2416 -1.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4676 0.2197 -0.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 16 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 7 1 0 0 0 0 5 10 2 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 10 1 0 0 0 0 8 22 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 17 2 0 0 0 0 13 16 1 0 0 0 0 13 26 1 0 0 0 0 14 19 1 0 0 0 0 14 27 1 0 0 0 0 15 20 2 0 0 0 0 15 28 1 0 0 0 0 16 18 2 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 19 21 2 0 0 0 0 19 30 1 0 0 0 0 20 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 90106451 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <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 0.18 17 -0.15 18 0.18 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 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 4 5 8 9 10 11 rings 6 6 12 13 16 17 18 rings 6 7 14 15 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 055EEA5300000001 > <PUBCHEM_MMFF94_ENERGY> 70.3615 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16081367514322754532 10411042 1 17975692793689798290 10554248 39 17915455000936349645 10595046 47 18413107264769707281 10912923 1 18272088284273571915 11315181 36 17060338535541281217 11646440 116 16588313773989441053 11963148 33 13767933455192763289 12107183 9 17548984356134804979 12236239 1 18060419110377053966 12403259 415 17385715903094328524 12730499 353 17967818245286002250 12788726 201 17560806468365513923 13167372 99 18412266094940041280 13167823 11 18343017766512655175 13533116 47 16805873010216462400 13631057 29 18196930196463899591 13760787 19 18273493481514007351 13836976 161 18408888438870468686 13955234 65 18187640272322761514 14528608 73 18341896328707457572 15342168 16 18043255832794611492 15788980 27 18272934912474421331 1601671 61 16988847150936226777 17349148 13 12468639408896626979 17834072 33 18413386540496289543 17844677 252 18261111829349521661 18681886 176 17203601614315409090 19489759 90 17561363972516466515 200 152 18412823568767332043 20645477 70 18334856065639914690 21033648 29 17313370250021672685 21054139 6 18342730853632945174 21065198 48 18271525282664589411 21267235 1 17632863031284170854 220451 1 18131354107422554827 22224240 67 18259981592031943210 23402539 116 18341891875316949469 23522609 53 17845397547098029193 23536379 177 18413107243126020337 23559900 14 18260829336222604880 23569914 152 16308185505929169967 23569914 2 17614789259427838981 29717793 49 17989213637987900300 300161 21 18343015576026216347 3004659 81 17917435289786084230 335352 9 18408045122595514238 3545911 37 18113620088103261458 397830 11 17096665381304691329 4073 2 18113904913123237267 42630746 31 18408886222561803150 4325135 7 18343301457354529765 4340502 62 18334861623079604538 474 4 18263083369915480676 5104073 3 18187924053664761514 5385378 56 15141234357621399737 542803 24 18202283602255948149 5758199 1 18411135857854090898 59755656 215 17603866668056275402 59755656 520 18412539933544047390 621550 34 17822004290164810046 7495541 125 17846211194049177369 8272917 22 18411423869359881126 > <PUBCHEM_SHAPE_MULTIPOLES> 437.78 15.75 1.76 1.08 6.08 0.24 -0.01 -3.23 -0.61 -2.79 0.09 0.89 -0.01 -1.32 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.016 > <PUBCHEM_SHAPE_VOLUME> 234.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053639: 4-(2,4,5-trichlorophenyl)-1,1'-biphenyl
