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Showing structure for LMDB00465 (4-Hydroxyestrone)
53477797 -OEChem-03232313533D 43 46 0 1 0 0 0 0 0999 V2000 -3.9805 1.0138 -1.7918 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1216 -1.8223 -0.4126 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5072 0.5490 -0.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 -0.7670 0.7565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0802 0.5115 0.4185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7949 -0.7366 0.2658 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0885 0.5946 0.6185 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2864 1.8177 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0646 -1.8824 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 1.7296 -0.0633 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0186 -1.9004 0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5617 0.1867 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4852 -1.2892 -1.2933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3350 0.6417 1.3018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4014 0.5707 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3777 -1.9780 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0846 -0.6492 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1505 1.7608 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.6472 -0.1897 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5195 1.7498 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1734 0.5463 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2683 -0.9389 1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7871 -0.8454 -0.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1442 0.7391 1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8196 2.6204 -0.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 2.1358 1.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -2.8118 -0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9546 -2.1373 0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8943 1.5794 -1.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3981 2.7033 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4914 -2.8601 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1509 -1.7564 1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4554 -1.6735 -1.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7283 -1.4586 -2.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 1.5398 1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0187 -0.2063 1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0627 0.7165 2.3603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2461 -2.3545 -0.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9766 -2.7063 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6854 2.7219 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0611 2.6917 -0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 -2.5254 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8291 1.4668 -0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 2 42 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477797 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 2 5 3 7 6 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 12 0.45 13 0.06 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 0.08 2 -0.53 20 -0.15 21 0.08 3 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 5 0.06 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 donor 1 3 donor 5 4 5 9 12 13 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 8 10 rings 6 6 7 11 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 386 > <PUBCHEM_CONFORMER_ID> 033001A500000001 > <PUBCHEM_MMFF94_ENERGY> 61.5123 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18202280294899339931 10498660 4 18261384563861900461 10616163 171 18272374195487613471 10967382 1 18410016520193091928 11132069 177 18410284822273166080 11796584 16 14835854932612132596 121448 382 17895469332064169419 12236239 1 17988927743595304569 12403259 415 18334856168497512248 12553582 1 18339359652155017033 12670546 177 18411691110651300071 12788726 201 17130718171350333289 13140716 1 18410013260033391763 13224815 77 18411415137327079256 13583140 156 15936680575119107849 14790565 3 18125448510227166457 15196674 1 18411141341810000570 15536298 74 18343023289692482626 15788980 27 17240478105114334408 16945 1 18337947879567889491 17349148 13 18408598184732405840 17492 89 18413110567299839062 18186145 218 18334858324628694914 19862831 5 18410005533355479685 200 152 17703791431238630712 20281475 54 18273494572018722267 20645477 70 18341055133877841622 21033648 29 17822003224707342124 21267235 1 18340780332942555915 21634736 98 18199461228705626556 21709351 56 18336264630492893636 221357 26 18412537743405462621 221490 88 18411144657941633818 22393880 68 18336535084066538414 231179 274 17676201355934908714 23402539 116 18413107277591435532 23402655 69 18412262805131839740 23493267 7 17313379054292886945 23559900 14 18341891944121056416 25 1 18408044000469742426 2748010 2 18265053728594820011 2871803 45 18338507638360661671 335352 9 18267027158914715054 34934 24 18410856517186079953 4028521 119 18261105270918220389 4280585 95 17481998830912124478 474 4 18259990396029039080 5104073 3 18411984676071732218 633830 44 18412833468709160238 9709674 26 18340215171460824182 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 9.24 2.2 1.07 4.78 0.29 0.22 -0.86 2.01 0.24 -0.1 -1.29 -0.03 -0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 911.785 > <PUBCHEM_SHAPE_VOLUME> 223 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for LMDB00465 (4-Hydroxyestrone)
