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Showing structure for CHEM053567: 2-chloro-4-phenyl-1,1'-biphenyl
22381578 -OEChem-10111918483D 32 34 0 0 0 0 0 0 0999 V2000 1.4502 -2.6093 0.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 0.1242 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4759 0.1038 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 0.1812 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9227 0.0942 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6250 -1.0889 0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6074 1.3270 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7698 -1.0990 0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7874 1.3168 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 0.2166 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4599 0.1988 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 0.0995 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6197 0.0814 -1.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8542 0.2694 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8537 0.2516 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 0.0923 1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0146 0.0742 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5510 0.2869 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7125 0.0796 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1263 2.2829 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3076 -2.0455 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 2.2636 -0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9328 0.2029 2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9319 0.1710 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0928 0.1097 2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0914 0.0773 -2.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3973 0.2966 2.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3963 0.2649 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 0.0965 2.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5574 0.0644 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6363 0.3278 -0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7985 0.0741 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 2 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 23 1 0 0 0 0 11 15 2 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 17 2 0 0 0 0 13 26 1 0 0 0 0 14 18 2 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 19 2 0 0 0 0 16 29 1 0 0 0 0 17 19 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22381578 > <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 -0.15 16 -0.15 17 -0.15 18 -0.15 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 0.18 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 6 2 3 6 7 8 9 rings 6 4 10 11 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> 0155840A00000001 > <PUBCHEM_MMFF94_ENERGY> 65.3529 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18413107264527023793 10595046 47 15841549695196633817 10670039 82 18189066317592648404 11287383 113 15841550794871707356 11401426 45 18342734130861134205 11796584 16 16226045583025367785 11963148 33 18187361077752964003 12107183 9 15263161327253614827 12236239 1 17561083597061933049 12592029 89 17749107768923752650 12916748 109 17275390910462865011 13052359 8 18261674895009012722 13140716 1 18266459999692948681 13167823 11 15770057228692234197 13533116 47 18201438026844825674 13583140 156 16515695475759325449 13760787 19 16877661287818436714 13862211 1 18410569591431705250 14251764 18 13045940227461375484 14341114 176 15791735195645191037 15048467 5 15410895167120664848 15788980 27 17240198841697712363 15848702 151 16773800294298817508 1601671 61 18335421270329359956 17349148 13 18334014990551775209 17834072 33 15719393949155973144 17844677 252 15791735187139717717 19489759 90 15502373426808787549 200 152 18343861113463784177 20645477 70 18041558031779494658 20681677 155 17275105029266693407 21054139 6 18200299039687427015 21641784 216 18115040610035605532 23402539 116 16056879126480961721 23536379 177 15770062717623410726 23559900 14 18271816765526938700 23569914 152 16833462814784524253 23569914 2 15119811394954178505 23569943 247 17772769168553958718 26918003 58 17095522894159863113 300161 21 17846494799661910829 3004659 81 16008742486300710536 34797466 226 16588602953820735766 3545911 37 18342459249097267611 4072396 5 18261099760601910186 4073 2 17203324567745685318 4214541 1 15698002929231793057 42630746 31 18412544276146243294 4340502 62 16225764138519733192 465052 167 17603592936689074882 4990 188 17203613674826201838 542803 24 17749108881135633093 59755656 215 18336549314021521542 633830 44 18060415854454376508 67856867 119 14129640903145814999 69090 78 17346595296584158406 7495541 125 17240771730269078477 77779 3 15769776857532654577 8272917 22 16588298355140874282 9971528 1 17703792535219734416 > <PUBCHEM_SHAPE_MULTIPOLES> 392.88 12.95 1.34 1.23 3.03 0.89 0 -1.82 -0.01 -0.61 0.01 0.05 -0.1 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 861.273 > <PUBCHEM_SHAPE_VOLUME> 203 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM053567: 2-chloro-4-phenyl-1,1'-biphenyl
