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Showing structure for CHEM050329: 2-(4-chlorophenyl)-1,1'-biphenyl
10945330 -OEChem-10111917153D 32 34 0 0 0 0 0 0 0999 V2000 5.1477 -0.0324 0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -1.3445 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6384 -0.3435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 -1.0245 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 1.0608 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0389 -2.6881 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 -0.6947 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4279 -0.8718 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4281 -0.8721 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3900 -3.0348 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3657 -2.0382 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1212 1.7376 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1207 1.7376 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 -0.5651 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7888 -0.5653 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7844 3.0912 1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7838 3.0913 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4692 -0.4116 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6157 3.7680 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2928 -3.4795 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7668 0.0674 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9122 -0.9884 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9125 -0.9889 2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6824 -4.0808 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4177 -2.3084 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2490 1.2254 2.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2480 1.2254 -2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3057 -0.4480 -2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3060 -0.4485 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6532 3.6180 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6521 3.6184 -2.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3532 4.8219 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 11 2 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 12 26 1 0 0 0 0 13 17 2 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 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 2 0 0 0 0 16 30 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10945330 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 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 -0.15 17 -0.15 18 0.18 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 10 11 rings 6 4 8 9 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> 00A7033200000001 > <PUBCHEM_MMFF94_ENERGY> 64.7747 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18342190939234505041 10165383 225 17333409729552692604 11578080 2 17173170529846493863 11582403 64 15940328510024596477 11640471 11 17605557648098829780 11680986 33 17760642964517743219 12035758 1 18192966371277725017 12173636 292 18052825736593687932 12788726 201 18267286660981404597 13140716 1 18338242672858396379 13149001 5 18120906625260774039 13257819 101 14044924528937642667 133893 2 17758683639038843875 13583140 156 17914583156945672930 13681431 1 18051421965240034175 13965767 371 17321271104361080588 14181834 199 17693922391225363703 14614273 12 18266740173526631479 14787075 74 17827073219405221408 14790565 3 18267311932743794425 14955137 171 18195276457945118747 15490181 7 17763196738965223823 15490181 8 17617361897513127083 16945 1 18410575046166908135 17134986 127 17545606647513306932 17357779 13 18200857569986949615 18981168 100 17763189037803915076 19591789 44 16249696438905739890 19868273 325 18410294756548508099 20510252 161 18411135792775576994 20600515 1 18270413809299803359 20691752 17 17027666710631110003 20905425 154 17907025319404267037 21524375 3 17685790024857474195 22112679 90 18264512704576012687 22956985 138 16964629617435544298 2297311 6 18341061799856937286 23366157 5 17539684025267412639 23402539 116 18341607148464771422 23419403 2 17904167637191601117 23557571 272 18342181072454831030 23559900 14 18342739586039799694 238 59 16966601573990689741 2748010 2 18126262345903564425 350125 39 17762628287153421683 6442390 28 17838919044013507537 7364860 26 17693098878374821115 81228 2 18339659866190402843 90316 7 18409438202614758963 > <PUBCHEM_SHAPE_MULTIPOLES> 392.88 5.7 4.12 1.23 7.5 3.28 0 -3.06 0 -3.9 0 0.35 0.52 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 862.731 > <PUBCHEM_SHAPE_VOLUME> 201.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM050329: 2-(4-chlorophenyl)-1,1'-biphenyl
