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Showing structure for CHEM053590: 4-(3,4,5-trichlorophenyl)-1,1'-biphenyl
71394428 -OEChem-10111918493D 32 34 0 0 0 0 0 0 0999 V2000 4.8324 2.7360 -0.2283 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8342 -2.7341 0.2321 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.4729 0.0008 0.0024 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 -0.0009 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2915 -0.0003 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9449 -0.0007 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -0.0002 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 -1.0942 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 1.0927 0.5113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5942 -1.0940 -0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5939 1.0929 0.5112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6427 -1.2040 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6422 1.2033 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4354 1.2036 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4360 -1.2034 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 1.2037 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0376 -1.2035 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7348 0.0004 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8304 1.2042 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8308 -1.2031 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5280 0.0008 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3003 -1.9505 -0.9605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3005 1.9487 0.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0949 -1.9503 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0940 1.9493 0.9555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1253 -2.1539 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 2.1529 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9358 2.1618 -0.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9366 -2.1619 0.2155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3739 2.1406 -0.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3747 -2.1391 0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6141 0.0011 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 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 2 0 0 0 0 6 13 1 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 1 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 27 1 0 0 0 0 14 19 1 0 0 0 0 14 28 1 0 0 0 0 15 20 2 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 17 18 2 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> 71394428 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.18 17 0.18 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> 0441647C00000002 > <PUBCHEM_MMFF94_ENERGY> 72.9971 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18339913914323619824 10411042 1 18121216473419643578 10595046 47 18411701014983079601 10835480 77 18408598171853330709 11287383 113 18334858337640184337 11315181 36 18202566185851296609 11719270 70 18059852822965687951 12107183 9 17762056532384915569 12166972 35 18334861631675099732 12236239 1 18411138034616500226 12516196 113 17989202655376833225 12616971 3 18059564793615143359 12788726 201 17489316260555014472 13073987 5 18411702088867322177 13167372 99 18270684160506604201 13167823 11 18409445877937750315 13533116 47 18334857182589783802 13785724 45 17765437548090227662 13862211 1 18202558471863348407 14251732 16 18335985384545875073 14251764 18 18411980260549958286 14341114 176 18334581248215433945 14461889 52 18189896594393786922 14528608 73 18411984697404221036 14933364 13 18408606967729659253 15183329 4 18410011018387646745 15196674 1 18411699889738317959 15250474 111 18271509992239034143 15788980 27 18342455941808744055 17492 89 18198625428471297070 17834072 33 18411138056096617967 17844677 252 18409173181837269405 1813 80 16732701653337534852 18335252 98 18261681479588905763 19427546 62 18189900997299552530 19489759 90 17675924296664710697 200 152 18272087180166231443 20281389 69 18261110747555871869 20645477 70 18409449155193014910 21236236 1 18201158742159082977 21267235 1 18341900675720613854 21279426 13 18266177236547854559 21315763 28 18409728473610430541 21344244 78 18269819949273647720 21792934 111 18200861890423707113 220451 1 18131073766153680151 23081809 10 18060416920086190341 23402539 116 18130782369839276821 23536379 177 18408040693592662377 23559900 14 18409164424161232016 23569914 2 17540761366354330613 23569943 247 16807562873441452755 239999 70 18341335513817298470 29717793 49 17918280839976477340 3004659 81 18409731746950497082 335352 9 18411139152310278478 34797466 226 17917441963611536781 350125 39 18411698764610243996 3545911 37 18410575098027989788 397830 11 16807028730013201585 4073 2 17968663829456559626 4214541 1 18410011027236005097 4325135 7 18411419526883915109 4340502 62 17675923222321662978 4463277 17 18413388743698519833 465052 167 18342741788909597222 474 4 18042690679607421420 5104073 3 18412547600297417691 5283173 99 18262233318620583861 542803 24 18259984885628085901 59755656 215 18201164269502184494 59755656 520 17676483977510372891 7495541 125 17917705824995600545 9971528 1 17821450161778906684 > <PUBCHEM_SHAPE_MULTIPOLES> 437.78 16.79 2.16 0.68 7.82 0 0 0 -0.02 -2.94 0 0 0 -0.35 > <PUBCHEM_SHAPE_SELFOVERLAP> 941.426 > <PUBCHEM_SHAPE_VOLUME> 234 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053590: 4-(3,4,5-trichlorophenyl)-1,1'-biphenyl
