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Showing structure for BMDB0006013 (7a,17-dimethyl-5b-Androstane-3a,17b-diol)
15706076 -OEChem-03232314583D 59 62 0 1 0 0 0 0 0999 V2000 -4.8623 -1.0799 -0.1717 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.1251 -2.2540 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3136 0.7098 0.6304 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5578 -0.5130 0.1772 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6664 0.6962 -0.1033 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4586 -0.6151 0.0960 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9119 -0.5935 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6971 0.7480 0.8146 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4512 2.0532 0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2374 -1.8486 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -0.2668 -0.6414 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6179 -1.7545 -0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6897 1.7730 0.2521 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 1.9817 1.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0354 1.2129 -0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8197 -1.7730 0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3672 0.8947 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 -0.9388 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6512 -0.8382 2.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4185 -1.5940 -0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2298 -0.3071 -0.9323 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5221 2.5993 -0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 -0.4212 -2.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5289 0.6033 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.3376 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 0.8055 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 0.7403 1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 2.8080 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 -2.2317 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3316 -2.6108 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4551 -1.6009 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -2.7120 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4687 2.7335 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 1.9456 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6834 1.9921 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4051 2.8983 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7925 1.3026 0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3973 1.8014 -1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2841 -2.7270 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6547 -1.8782 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6324 1.0362 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9859 1.8014 -0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4176 -0.1912 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2750 -1.9064 1.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.0008 2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0136 -0.0788 2.9545 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1853 -1.8125 2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5936 -0.8331 3.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0663 -2.4461 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6365 -1.5963 -1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0915 -0.3744 -0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7409 1.8254 -1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4332 3.0477 -1.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2766 3.3878 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6350 -1.4724 -2.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 -0.1029 -2.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 0.1643 -2.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6880 -0.7357 -0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 0.6953 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 58 1 0 0 0 0 2 21 1 0 0 0 0 2 59 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 9 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 25 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 26 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 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 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 20 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15706076 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 11 0.28 2 -0.68 21 0.28 58 0.4 59 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 5 5 6 11 13 15 rings 6 3 4 5 6 10 12 rings 6 3 4 7 8 9 14 rings 6 7 8 16 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 00EFA7DC00000001 > <PUBCHEM_MMFF94_ENERGY> 94.95 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.712 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17531248426256898995 104564 63 18268150855297983200 10498660 4 17749104491367794605 10759866 29 17604992516133178064 10863032 1 17675931984144519970 10948715 1 14562818780695816144 10967382 1 18339350976537447825 12011746 2 18408884031906618093 12236239 1 17967810518871951682 12553582 1 18413107251373018171 12596599 1 17418092100583728847 12788726 201 17984148067296181480 12892183 10 13758070766997450318 13140716 1 18267009562381164097 13224815 77 18186795881229699147 14713325 29 16017789551347382716 14790565 3 17765163765120440857 15163728 17 16662313015625658421 15196674 1 18412540994495362329 15210252 30 17676490536257750148 15238133 3 17750219353298454560 15536298 74 18201993360897740553 15788980 27 12967128294158753803 15848702 151 17417819421715637527 1601671 61 18339924788526678393 16752209 62 18340477868528994729 16945 1 18340199820756812424 17349148 13 16773800320390102167 17357779 13 18341322336303408693 17492 54 18260843613268760420 1813 80 17703242744998271564 18186145 218 18114169814237454795 19862831 5 18410573976566856260 20645477 70 18270112542939719300 20691752 17 18040711437690216840 20871999 31 18411145714234316470 21069387 34 16486980617213806150 221357 26 18343300366691357877 22182313 1 18264768946535482993 22907989 373 17969211253441050269 2334 1 18410284805077368769 23402539 116 18340487768850657214 23419403 2 16377532047631344816 23493267 7 18041286495161571131 23559900 14 17846770815155323184 2748010 2 18410001152499523953 2838139 119 15647632180392850214 296302 2 14129062525363462490 3060560 45 18341322375211419230 3286 77 16056873637254216594 350125 39 18411706453013271057 474 4 16733277836538901478 633830 44 18271233985182062317 7364860 26 18129373972527089040 74978 22 18341887541177911795 9709674 26 18200304558492957295 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 8.23 2.29 1.71 1.55 0.78 0.04 -1.46 3.68 -0.29 -0.07 -0.8 -0.29 0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 973.783 > <PUBCHEM_SHAPE_VOLUME> 258.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006013 (7a,17-dimethyl-5b-Androstane-3a,17b-diol)
