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Showing structure for CHEM017667: 2,2',4,4'-Tetrahydroxybenzophenone
8571 -OEChem-09292104013D 28 29 0 0 0 0 0 0 0999 V2000 2.4129 -2.3204 0.0089 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3413 -1.3912 -1.8037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0428 -2.0635 1.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 1.7937 -0.5680 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0380 1.2597 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2483 -0.2493 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3330 -0.3637 0.3633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0097 -0.9462 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 -0.9577 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9327 -0.6189 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 1.1454 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 0.4124 1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5832 -0.2710 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 -0.0689 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4383 1.8319 0.0434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1799 0.9622 1.0816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 1.1238 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8127 0.7217 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3858 1.7344 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4382 0.6001 2.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4840 -0.8286 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6837 -0.2558 -2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4450 2.9184 0.0534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6610 1.5768 1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5177 -2.6685 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -1.4448 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 1.1479 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3256 0.9917 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 25 1 0 0 0 0 2 10 1 0 0 0 0 2 26 1 0 0 0 0 3 8 2 0 0 0 0 4 17 1 0 0 0 0 4 27 1 0 0 0 0 5 18 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8571 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 14 8 5 6 10 13 11 12 7 2 4 9 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.53 10 0.08 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 27 0.45 28 0.45 3 -0.57 4 -0.53 5 -0.53 6 0.09 7 0.09 8 0.4 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 donor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 72 > <PUBCHEM_CONFORMER_ID> 0000217B00000003 > <PUBCHEM_MMFF94_ENERGY> 59.7646 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.523 > <PUBCHEM_SHAPE_FINGERPRINT> 11471102 20 18409169892103070408 11543360 7 16558473084182650672 11578080 2 11531614863815746903 12236239 1 18131065996288699443 12730499 353 18260275135465842107 13764800 53 16298659508524951853 14115302 16 17274813641062312855 14993402 34 17846215540487606185 15309172 13 17603583049510828995 15342168 16 17968104165179409005 15775835 57 18412826888988243309 16752209 62 16702019734536568467 16945 1 18338804403115108058 1813 80 17908702826610089778 18186145 218 18334579027342918966 19784866 34 18334295413878624880 19862831 5 17703791439638752137 19868273 293 17846494850753190559 20612939 158 18410015399459763708 20645476 183 18131345336920073351 20645477 70 18339644438557177238 20871999 31 17703499013054573895 21486144 27 18040157318289672158 22079108 93 18187935001610251691 22854114 59 17458065950124340569 231179 274 17822006519258234448 23402539 116 18409442626948148612 23402655 69 18343585139818180612 23559900 14 18270131244514800908 23598291 2 17916313731579383754 25 1 18335137605093349618 2748010 2 18049736405846724776 2838139 119 17898835865392311757 3082319 5 17846778520178562597 350125 39 17829344823007393920 4028521 119 18341894112446576825 474 4 18335984259027423912 5374978 207 12973890299285696421 633830 44 18335985259854816367 74978 22 17775280611934871745 76465 3 11743574149888780620 77492 1 18131067091542367739 81228 2 16880770831219455195 8272917 22 18265617572439684195 9981440 41 17624393673978878472 > <PUBCHEM_SHAPE_MULTIPOLES> 341.08 8.1 1.9 1.16 0.73 0.35 -0.07 -4.23 -1.78 -1.35 0.05 0.84 0.24 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 750.848 > <PUBCHEM_SHAPE_VOLUME> 184 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM017667: 2,2',4,4'-Tetrahydroxybenzophenone
