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Showing structure for CHEM053576: 4-(3,4-dichlorophenyl)-1,1'-biphenyl
102047831 -OEChem-10111918493D 32 34 0 0 0 0 0 0 0999 V2000 5.2002 -2.2285 -0.7993 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.6876 0.4787 0.1641 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7329 0.1587 0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0538 0.0377 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1782 0.2206 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4991 -0.0260 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0121 1.3158 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0845 -1.0588 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4055 1.2552 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3088 -1.1192 0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9301 -0.8858 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 1.3875 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1671 -0.9760 0.7661 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2243 0.8623 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3234 -0.8253 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2131 1.4481 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5606 -1.0377 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6176 0.8007 -0.8219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9650 0.3416 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2858 -0.1493 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4492 2.2808 -0.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 -1.9807 0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9441 2.1856 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7688 -2.0932 0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4577 -1.7971 -0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2770 2.2628 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6471 -1.6676 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 1.5981 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 2.3630 0.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0817 -1.7728 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1827 1.4877 -1.4451 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3706 -0.1973 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 19 1 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 10 2 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 26 1 0 0 0 0 13 17 1 0 0 0 0 13 27 1 0 0 0 0 14 18 2 0 0 0 0 14 28 1 0 0 0 0 15 19 2 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> 102047831 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.18 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 9 10 rings 6 5 11 12 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> 0615205700000001 > <PUBCHEM_MMFF94_ENERGY> 70.151 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18336254752574820504 10673678 19 17971488527360044964 10912923 1 16487253291981784257 11287383 113 18334858341761123793 11315181 36 18408888451760645225 12107183 9 17268650702231724771 12236239 1 16486976189297637619 12403259 415 18335974333352988037 12516196 113 18060416928117215809 12730499 353 18342460370215386418 13073987 5 18201721700548938416 13288520 33 18186802500502250437 13533116 47 17489590026740856126 13675066 3 18334857264003842305 13685833 64 18412268328391184626 13862211 1 18408600366407246747 13955234 65 18130782391688711912 14170010 4 18272930536356596328 1420 363 18407762538546543603 14573314 32 18334575720086148101 15196674 1 18409730638268698985 15788980 27 18413386553481359935 17844677 252 18411143528180910829 18335252 98 18335990851696806370 19141452 34 18272088344055311783 19489759 90 17240481412392256409 200 152 17775002371121269513 20645477 70 18272091557091788806 21033648 29 18340188757406926217 21033650 10 16299800711210392300 21150785 3 17240493515488842590 21236236 1 18271527490478772361 21267235 1 18342183246051037574 21279426 13 18265613186871802373 21623969 137 18273501173410271886 21682296 61 18200039430030419959 220451 1 17346598594670655295 221357 26 18342738486264180732 2215653 11 18411981347192502238 22224240 67 17346873469242837998 2297311 6 17967256382275681461 2303208 19 18334306365713225779 23081809 10 16988564597912090787 23402539 116 18411131467959729503 23536379 177 17846780693832895593 23559900 14 18409727387099996280 23569914 152 17116611265535807935 239999 70 18408324385062842842 3004659 81 18187367593634095262 34797466 226 17603878818122831406 3545911 37 18412825811283585864 4073 2 18187368787170942842 4463277 17 18408604764232062285 465052 167 18202569458273725286 5104073 3 18200309906165072096 5283173 99 18261105219574493317 542803 24 14923945643554767175 59755656 215 18187646868786041458 59755656 520 17095235955853338355 > <PUBCHEM_SHAPE_MULTIPOLES> 415.33 16.4 1.63 0.82 1.75 0.31 -0.03 1.53 -0.61 -1.45 -0.1 0.31 0.05 1.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 902.021 > <PUBCHEM_SHAPE_VOLUME> 219.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053576: 4-(3,4-dichlorophenyl)-1,1'-biphenyl
