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Showing structure for CHEM019668: 3-Hydroxybenzophenone
83050 -OEChem-10091914233D 25 26 0 0 0 0 0 0 0999 V2000 -0.3995 -2.3109 0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7038 1.1332 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0054 -0.5554 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5619 -0.3325 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3449 -1.1219 0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7150 0.0253 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4851 -0.6381 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4954 1.0043 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7963 -0.9135 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.5532 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7462 -0.1101 -1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 0.4856 -0.6517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6633 1.7599 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9642 -0.1579 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8977 1.1788 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3120 0.0763 1.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9083 -1.1013 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 1.4962 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8760 -1.9528 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 -0.1629 -2.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4727 0.8930 -0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6120 2.8009 -0.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9257 -0.6100 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8071 1.7671 -0.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5489 1.4430 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 2 10 1 0 0 0 0 2 25 1 0 0 0 0 3 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 4 9 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 7 11 2 0 0 0 0 7 17 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 2 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83050 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 -0.57 10 0.08 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 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 0.09 4 0.09 5 0.4 6 -0.15 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 donor 6 3 6 7 10 11 12 rings 6 4 8 9 13 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0001446A00000001 > <PUBCHEM_MMFF94_ENERGY> 49.4912 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335423418082566197 10608611 8 18273214196516936960 10646746 165 18409729530272826548 11031198 65 17131835395301573312 11132069 177 18260267434715970173 11543360 7 16558458747581712781 11715629 250 18272366451851203477 12236239 1 17095244743535156228 12251169 10 15574718001480785216 12932764 1 18201723942042072207 13538477 17 17459194143174701130 13764800 53 18261406520124899961 14739800 52 18044371858835936436 15219456 202 17989208152760690622 15375462 478 16370719314228327133 15775835 57 17676494942556104356 16945 1 18261960755220600671 17357990 137 17530976773590676414 17846911 113 18335136497034108689 18186145 218 18131361777664335963 19107657 47 15502370136531419213 19786989 88 17203607081729655687 19862831 5 13973968713810967716 200 152 15339126719076746758 20559304 39 17603586313907513460 20645477 70 16773807978158659102 21486144 27 17704076221724307001 21524375 3 18335139752398032811 21639500 275 16487250015116936056 21947302 44 17846780693843510002 22802520 49 17844822386082566412 23048698 100 16225768536006970716 23402539 116 18411412929882720342 23402655 69 16200440138836473312 23557571 272 18270691977251909887 23559900 14 18411991239166810366 25 1 17132115766624533394 276578 36 18114184103340714050 305870 269 18115302276453814987 474 4 14619641571647394786 7364860 26 18122622747673152699 77492 1 17095244760556938718 81228 2 17980204411034601779 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 7.21 1.55 1.23 1.31 0.25 -0.1 -2.64 0.44 0.87 0.15 -1.5 -0.12 0.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.956 > <PUBCHEM_SHAPE_VOLUME> 161.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM019668: 3-Hydroxybenzophenone
