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Showing structure for CHEM051482: 2,3,4,5-tetrachloro-6-(2,3-dichlorophenyl)-1,1'-biphenyl
178780 -OEChem-10111917483D 32 34 0 0 0 0 0 0 0999 V2000 1.1179 3.3239 -0.4282 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7084 -2.7011 0.3272 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 2.5365 -0.0538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -0.4802 0.3248 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 1.2754 2.3081 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 2.0468 1.7594 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5876 0.6672 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9331 -0.6793 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8148 1.0263 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0960 -1.6965 -0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5735 1.6540 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2805 -1.0236 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9129 1.3020 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2663 -0.0369 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6389 1.3246 0.6899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3137 1.0630 -1.6898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4755 -2.3065 -1.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -2.0674 1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9742 1.6628 0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 1.4012 -1.9094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4675 -3.2871 -1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -3.0482 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4792 1.7011 -0.8294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0797 -3.6580 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.8343 -2.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0073 -2.0309 -2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4110 -1.6225 2.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0421 1.4312 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7628 -3.7622 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1731 -3.3407 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 1.9625 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8512 -4.4224 -0.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 19 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 15 2 0 0 0 0 9 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 13 14 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 23 2 0 0 0 0 20 23 1 0 0 0 0 20 28 1 0 0 0 0 21 24 2 0 0 0 0 21 29 1 0 0 0 0 22 24 1 0 0 0 0 22 30 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 178780 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.18 11 0.18 12 0.18 13 0.18 14 0.18 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 3 -0.18 30 0.15 31 0.15 32 0.15 4 -0.18 5 -0.18 6 -0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 10 17 18 21 22 24 rings 6 7 8 11 12 13 14 rings 6 9 15 16 19 20 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 0002BA5C00000002 > <PUBCHEM_MMFF94_ENERGY> 82.7942 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 18050575332554228926 1100329 8 18409158888581344584 11370993 70 18338808810347672489 11421498 54 17558544713118537529 11578080 2 17415264307016736851 11582403 64 16229657435894511557 12035758 1 18124045533163251458 12236239 1 17702654454580015885 12390115 104 18122638399230539020 12422481 6 18120123721563555139 12788726 201 18050842522928707578 13132413 78 17116652480004925733 13140716 1 18409722994118592336 13583140 156 17168134603540848880 13911987 19 18117278051920358156 13965767 371 15832572990305160737 14178342 30 18268137833584947888 14787075 74 18131632288254353737 14790565 3 18123198900910072844 15309172 13 18336548196665113285 15324884 4 17677332693223363189 16728300 4 16667091381153583570 16945 1 18265057001476041223 17138139 8 17841674613879566551 17357779 13 17834381698416551279 17492 54 18190442909828113847 19591789 44 18263638472557379495 20028762 73 18200588074091642447 20510252 161 17980760755628352568 20739085 24 17905628609156968752 21041028 32 17832998517358310011 21197605 99 18338816584639638915 21236236 1 18192428795980792060 21330990 113 16829243473230837137 21756936 100 17774181066443782144 23419403 2 17054981898983961417 23558518 356 18042404814888784498 23559900 14 18342168957095685928 238 59 17756110468302445933 25147074 1 18189052157211917388 2748010 2 18264501593427286326 283562 15 17977943815433056858 3027735 51 18193273229078716050 3383291 50 17688028613922905074 350125 39 17976544141431861068 352729 6 18343585135844693974 404807 14 14471085160002096174 4340502 62 18269854029755095905 469060 322 17828207932131710344 474 4 18199752444547189473 5104073 3 18265317569644225840 57527452 28 15750831009413540407 70251023 43 18124587850120292774 77492 1 17774429474108493445 81228 2 17972310978334695305 8272917 22 17981047406252015173 9981440 41 16839054256539907984 > <PUBCHEM_SHAPE_MULTIPOLES> 505.13 6.53 4.6 1.58 4.4 3.07 -0.21 -3.34 -0.97 -1.5 0.16 -1.71 -0.36 -0.59 > <PUBCHEM_SHAPE_SELFOVERLAP> 1063.977 > <PUBCHEM_SHAPE_VOLUME> 273.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM051482: 2,3,4,5-tetrachloro-6-(2,3-dichlorophenyl)-1,1'-biphenyl
