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Showing structure for CDB005758 (1-Hydroxyanthraquinone)
8512 -OEChem-09292102573D 25 27 0 0 0 0 0 0 0999 V2000 0.1205 2.5130 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 -2.7972 0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6966 2.2943 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1795 0.4000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0152 -0.9868 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 0.6996 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 -0.6871 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0035 1.2939 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 -1.5810 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 0.9505 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1381 -1.8230 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4718 1.5359 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8004 -1.2376 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5830 0.1135 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4190 -1.2703 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7527 0.9831 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9167 -0.4007 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0369 -2.9050 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3724 2.6180 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9550 -2.3133 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 0.5334 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2896 -1.9197 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6235 1.6325 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9151 -0.8285 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 2.7855 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 3 25 1 0 0 0 0 4 5 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 10 14 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8512 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <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 -0.57 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 3 -0.53 4 0.09 5 0.09 6 0.09 7 0.09 8 0.4 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 4 5 10 11 14 15 rings 6 4 5 6 7 8 9 rings 6 6 7 12 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0000214000000001 > <PUBCHEM_MMFF94_ENERGY> 52.7567 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.488 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 15528552399819614481 10608611 8 18409445882063821589 10967382 1 18410575114738412486 10980938 120 18410293639898884418 11132069 177 18412256212187988563 11471102 20 18410288082068752726 12032990 46 18410579461356287211 13140716 1 18338518543050420473 13221675 6 18410292480136544558 13380535 76 18411698807122099550 13897977 150 18410571760548419373 14144814 61 18410856559660901723 14178342 30 17979339078397987976 15196674 1 18410573972277124743 15309172 13 18411991260367353011 15442244 35 18267304235770996522 15536298 74 18343301466023565968 16945 1 18194401327623412902 18186145 218 18342181024735320037 193761 8 17978229688013218791 19591789 44 18410294713657071803 200 152 18131058334657848237 20510252 161 18272651212267146136 20645477 70 18412258403133168543 21267235 1 18410865347227695471 21501502 16 18339640147831769686 221490 88 18336554892619322154 2334 1 18410856576935709797 23402539 116 18271233959122309702 23463225 33 18409166580208408044 23559900 14 18343300337038095234 2748010 2 18410292493063462695 335352 9 17978791212042649575 5104073 3 18410575076104793825 528886 8 18411413977728191811 53812653 166 18342735243057340400 69090 78 18341889705931236119 7364860 26 18342175592108294096 84936 31 15911642311642693918 8809292 202 18261117352529634667 9709674 26 18411986879131887574 > <PUBCHEM_SHAPE_MULTIPOLES> 332.24 6.21 2.51 0.6 1.15 0.05 0 0.22 0 -0.54 0 0.01 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 756.101 > <PUBCHEM_SHAPE_VOLUME> 171.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005758 (1-Hydroxyanthraquinone)
