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Showing structure for CHEM053642: 4-(2,4,6-trichlorophenyl)-1,1'-biphenyl
630450 -OEChem-10111918513D 32 34 0 0 0 0 0 0 0999 V2000 2.1270 2.7395 -0.0014 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1292 -2.7404 -0.0011 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.7471 0.0007 0.0028 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7813 -0.0003 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0085 -0.0001 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2280 -0.0003 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4554 0.0000 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0835 0.0005 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -0.0010 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3114 0.0007 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3107 -0.0010 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9335 1.2080 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9343 -1.2080 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 1.2080 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -1.2079 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3284 1.2083 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3291 -1.2076 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0263 0.0007 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5477 1.2080 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5476 -1.2079 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2451 0.0001 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6116 0.0011 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 -0.0017 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8397 0.0014 -2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8386 -0.0016 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 2.1587 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6247 -2.1586 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8750 2.1491 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8764 -2.1480 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0909 2.1485 0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 -2.1483 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3312 0.0000 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 13 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 16 1 0 0 0 0 13 17 2 0 0 0 0 14 19 1 0 0 0 0 14 26 1 0 0 0 0 15 20 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 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> 630450 > <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 0.18 13 0.18 14 -0.15 15 -0.15 16 -0.15 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> 00099EB200000001 > <PUBCHEM_MMFF94_ENERGY> 68.4648 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10595046 47 18411981377726622033 10906281 52 17386590001884728804 11045977 3 18187929529500253945 11287383 113 18409167727254852515 11315181 36 18333452058532499597 11719270 70 18341889663509584050 12107183 9 17620196434315587507 12166972 35 18130790087574443192 12236239 1 17846499231894061018 12403259 415 17531515559763081229 12730499 353 18333737926649019666 12788726 201 17274545317349433195 13167823 11 18413106169590262455 13533116 47 14979684247959990502 13583140 156 18341898536716104763 13760787 19 18201997742139013319 14251764 18 17967810566237813720 14341114 176 18411986853736227269 14849402 71 18265617757166281404 15183329 4 18410292484790292657 15788980 27 17775001293400885421 15848702 151 18334294253973607093 15849732 13 17989207053898117604 17349148 13 14996281427235902859 17834072 33 18411980273772366383 17844677 252 18411426111596605657 1813 80 16877667829359726943 18681886 176 18201151144018557810 19489759 90 18409167714739267729 200 152 18272088292325423282 20645477 70 18341614767815830150 21033648 29 17677035915647617213 21267235 1 18343308050672589556 21709351 56 18411693313869257141 22224240 67 18333726945050639826 23402539 116 18408319995453149245 23536379 177 18410855443243698409 23557571 272 17385720266617330759 23559900 14 18410570716997954305 23569914 2 17619010271713623761 23569943 247 17097483198907176827 239999 70 18272657818396573174 300161 21 18335697222357994439 3004659 81 18411700954916958010 335352 9 18410294731711991542 34797466 226 18131360734124595749 351380 180 18408886252362901577 3545911 37 18410856559940619369 4073 2 18041003989392936883 4214541 1 18410575081038187009 4340502 62 18413389847458025366 5104073 3 18409730655965475235 542803 24 17821450166189742701 59755656 215 18409170983109413118 59755656 520 17167859785795167475 67856867 119 18341330101652070681 7495541 125 17703225238985671883 77779 3 18410575089564662193 8272917 22 18341052930332570694 9971528 1 17749111097191052221 > <PUBCHEM_SHAPE_MULTIPOLES> 437.78 14.7 1.94 0.9 5.44 0 0 0 0.01 -1.26 0 0.16 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 940.38 > <PUBCHEM_SHAPE_VOLUME> 231.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053642: 4-(2,4,6-trichlorophenyl)-1,1'-biphenyl
