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Showing structure for CHEM053564: 4-(2-chlorophenyl)-1,1'-biphenyl
14912540 -OEChem-10111918483D 32 34 0 0 0 0 0 0 0999 V2000 2.7415 -2.5316 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.2417 0.1646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5470 0.0867 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6878 0.2051 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 0.0463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5445 0.1448 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5444 0.1455 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8498 0.1058 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8499 0.1064 1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.9586 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3154 1.4529 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 1.2343 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6567 -1.1807 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8529 -0.8747 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7078 1.5368 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 1.1952 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0510 -1.2198 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4766 0.3730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7820 -0.0318 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0726 0.1589 -2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0724 0.1601 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 0.0907 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3779 0.0918 2.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7342 2.3725 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2232 2.1994 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1023 -2.1162 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4673 -1.7716 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1935 2.5082 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6881 2.1201 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5676 -2.1750 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5607 0.4384 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8677 -0.0623 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 20 1 0 0 0 0 7 9 2 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14912540 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 0.18 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 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 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 2 3 6 7 8 9 rings 6 4 10 11 14 15 18 rings 6 5 12 13 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 00E38C1C00000001 > <PUBCHEM_MMFF94_ENERGY> 65.3351 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18411418431778141105 10906281 52 17313685805547805836 11287383 113 18409167731286069216 11370993 70 18409167727033884650 11401426 45 16588021333754968837 11796584 16 18201721739014227103 12107183 9 17691972553081392689 12236239 1 17917993871662540296 12670546 56 18411699846572705169 12730499 353 18334583451417820514 12788726 201 17275110474747142155 13140716 1 15625362671108537347 13167823 11 18412824681417400527 13533116 47 17846781767870618910 13583140 156 18272652397967951571 13675066 3 17822017493073658109 13760787 19 18201998849908162375 13862211 1 15647048287350743633 14341114 176 18411987961695397321 14528608 73 18409733997397432772 14573314 32 18334575720223278517 14863182 85 15068617159176997906 15048467 5 18411136939484593057 15250474 111 18270101492232317623 15788980 27 17918272052098680757 15848702 151 18259984859874080605 16752209 62 16271929255350635746 17349148 13 14779266397270953269 17834072 33 18411135848478153063 17844677 252 18411426098358399257 1813 80 16805609139888815231 19141452 34 18040999574319510835 19489759 90 18410011040047060561 200 152 18343301470144447160 20645477 70 18341897346910281310 21033648 29 12751236948404314507 21267235 1 18202008699059300350 22224240 67 18261668268854734314 23402539 116 18408600370865562613 23536379 177 18410573972372174417 23557571 272 17313100809147231870 23559900 14 18410570725276775984 23569914 2 17619291746416066873 23569943 247 17242443911245457355 239999 70 18272657822918296342 26918003 58 18343582940720890283 29717793 49 17561090176894048836 300161 21 18335696139841450615 3004659 81 18411702046044437946 314173 85 16732984215183752717 33824 294 18335138674915226994 34797466 226 18130517421432887340 3545911 37 18409731759355578381 4072396 5 16630242506904394550 4073 2 18041003980871587050 4214541 1 18410573968425457473 42788 4 18410575093385018721 4340502 62 18413670231792500770 465052 167 17560805458610413814 5104073 3 18409449171939920073 542803 24 18187365441127382309 7495541 125 17917427687366766817 77779 3 18410575072068314385 8272917 22 18341615871959782054 9971528 1 17748829613661330220 > <PUBCHEM_SHAPE_MULTIPOLES> 392.88 13.26 1.63 0.92 4.87 0.62 0 -0.73 0 -1.02 0 0.05 -0.04 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 861.31 > <PUBCHEM_SHAPE_VOLUME> 203 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053564: 4-(2-chlorophenyl)-1,1'-biphenyl
