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Showing structure for BMDB0000495 (Androstanediol)
441301 -OEChem-03232312343D 53 56 0 1 0 0 0 0 0999 V2000 -4.1597 -0.7315 -1.7989 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5971 0.0240 -1.7746 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1902 -0.4716 -0.1121 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6549 0.7621 0.3443 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0675 0.6320 -0.2387 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6766 -0.3882 0.4003 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7883 -0.6497 0.2280 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2697 0.9641 -0.1105 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5234 -1.8123 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9835 -1.8537 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 2.0805 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0815 1.7366 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1786 -0.4325 -0.4062 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4633 2.1750 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5306 -1.5371 -0.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 1.0756 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 1.1226 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -0.5019 1.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9691 -0.7569 1.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0336 -1.3981 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5885 -0.0387 -0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2396 -0.4226 -1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7269 0.7745 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9421 0.5974 -1.3321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1898 0.9622 -1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4980 -2.0170 1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0090 -2.6396 -0.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9722 -1.8730 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -2.7921 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 2.9311 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0327 2.1806 -1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9307 2.6032 -0.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0189 2.0888 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9604 -1.0468 0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8972 3.0969 -0.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5116 2.2659 1.4640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3749 -1.5730 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2041 -2.5079 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1004 1.2474 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9329 1.5163 -1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1233 2.0622 -0.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 1.2019 1.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4103 -1.4930 2.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7426 -0.3576 2.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0980 0.2330 2.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -1.6738 2.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 -0.7903 2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 0.0781 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2312 -1.5639 1.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 -2.1927 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6289 0.0478 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6719 -0.0372 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9750 0.8834 -2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 52 1 0 0 0 0 2 21 1 0 0 0 0 2 53 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 13 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 25 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 16 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 20 1 0 0 0 0 15 37 1 0 0 0 0 15 38 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 M END > <PUBCHEM_COMPOUND_CID> 441301 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 13 0.28 2 -0.68 21 0.28 52 0.4 53 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 7 12 13 16 rings 6 3 4 5 7 9 10 rings 6 3 4 6 8 11 14 rings 6 6 8 15 17 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0006BBD500000001 > <PUBCHEM_MMFF94_ENERGY> 75.3144 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.685 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17822007640334077459 10498660 4 18335696126751034869 10967382 1 18410854334978651106 11132069 177 18412257372161565384 11471102 20 18410852179205729308 12011746 2 18408601448812624789 12236239 1 17822008697101870818 12553582 1 18412270540467932840 12670546 56 13830128343612701542 12788726 201 18196088837565430425 13140716 1 17905892835138499393 13221675 6 18334857233764972122 13224815 77 17821445776643411018 13296908 3 18259706722129254467 13583140 156 16950276342989157729 14790565 3 18122915217882562553 15099037 51 18410853231472710461 15163728 17 16083311296340441895 15196674 1 18410854356326912945 15209294 21 11891324314826425559 15309172 13 18343027691939353299 15375358 24 18410290328621608546 15536298 74 18271803562053912384 15788980 27 18413110541703186094 15848702 151 17560530525005830742 16752209 62 18338226085837227825 16945 1 18266179611353493777 17349148 13 17917991685160352383 17804303 29 18412547630209453933 18186145 218 17748821904268704603 19862831 5 18334293171256830344 200 152 17988921184742315405 20645477 70 18337383962883037373 20871999 31 18409451383895653486 21029758 11 18343298167341392513 21267235 1 18411427206201271410 221357 26 18412257338034098005 221490 88 18264775539304974962 23402539 116 18342732988531650438 23493267 7 17967817145468263675 23559900 14 18201430411250540776 2748010 2 18408597080567296265 3004659 81 18188774942790172798 3286 77 16630517449325564226 335352 9 18339079263783972300 34934 24 18409724088934118104 4340502 62 16153717483410112889 474 4 17168154489555687308 4921388 177 16226341394739997401 4990 188 18060140925187082268 5104073 3 18410573980893427592 633830 44 17531249486992403894 7364860 26 18199463436540778576 74978 22 18339356474069251779 7832392 63 18339921614477014992 9709674 26 18267581488889930547 9981440 41 17325208923746852168 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 8.97 2.06 1.22 1.09 0.39 0.17 -0.28 -2.47 -0.05 0.05 -0.09 -0.29 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 891.128 > <PUBCHEM_SHAPE_VOLUME> 233.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000495 (Androstanediol)
