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Showing structure for BMDB0000383 (3a,17a-Dihydroxy-5b-androstane)
53477690 -OEChem-03232312223D 53 56 0 1 0 0 0 0 0999 V2000 -3.6456 1.2594 1.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2653 0.6343 2.3659 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3700 0.3678 -0.3721 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5510 -0.8948 -0.3594 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8478 -0.5532 0.3853 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7473 0.0862 -1.0828 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6258 0.6034 -0.2747 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4335 -1.1538 -0.4163 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3781 1.6206 -0.9027 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7384 1.8552 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1587 -2.0966 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9025 -1.6415 0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 0.6214 0.6035 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5079 -2.3811 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7210 1.2976 -0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2034 -0.8696 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9743 -0.8480 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5466 -0.1910 -2.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0549 0.3307 -1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 1.5888 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8985 0.3644 1.0171 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5871 0.5935 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 -1.1759 -1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5555 -0.2453 1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3051 -1.4309 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 1.5498 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2288 2.5166 -0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2453 2.7054 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 2.1483 0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4678 -2.9918 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -1.9279 1.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6533 -2.3232 1.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0134 -2.2451 -0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 1.1391 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3400 -2.7470 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0002 -3.2034 0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2665 2.2014 -1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5998 1.0966 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9902 -1.2212 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5364 -1.0518 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -0.6896 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5215 -1.7200 1.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1880 0.6989 -3.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4942 -0.4779 -3.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8372 -0.9982 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6283 1.1807 -2.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2065 0.1816 -2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6932 -0.5533 -1.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3988 1.9256 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 2.4238 0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8169 0.1444 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4661 1.2131 2.3725 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7111 -0.1570 2.7134 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> 53477690 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 14 12 15 13 22 19 6 7 18 8 10 4 17 5 20 16 9 21 11 2 > <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> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0330013A00000001 > <PUBCHEM_MMFF94_ENERGY> 74.2804 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.724 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 14620799331278487340 10948715 1 16988552542070811678 11132069 177 18333733507327936907 12077114 3 17459175327044011167 12173636 292 16486976159591881253 12251169 10 18187075170479486786 12382932 28 18334296482702950339 12403814 3 17386011693555524821 12553582 1 18188510028880074213 12633257 1 18410001157237837064 12644460 14 17458639946797067884 13134695 92 17273984528270853134 13140716 1 18334303037034443667 13224815 77 18411421708843345927 13544653 18 14273721933736642330 13581323 91 18113617893491004764 13583140 156 16443337719341910652 13693222 15 17894632577802767549 14081887 123 18342177769487823961 14178342 30 18410019840303122939 14223421 5 18337955575769417142 14289901 80 16774081743753371543 14787075 74 17773035486985544385 15375358 24 18261664888240913645 15536298 74 18341622485792718879 16945 1 18189336770960330735 17349148 13 18114174272239720727 17804303 29 18118406138024076270 1813 80 16371001859448693534 18186145 218 18342749476547148431 19862831 5 10519990365421281699 20559304 39 18114194016151327734 20715895 44 17605257490394521805 21756936 100 17841422933165548440 22646028 28 15791729698092313840 2334 1 18261403290088142135 23419403 2 16169952786227521233 23503958 8 14345798227677353993 23557571 272 18058181681176197551 23559900 14 18335987446030314462 2748010 2 17827639141122785511 2838139 119 16199289049869678072 296302 2 17060617810803743393 394222 165 17025742513489369100 4072396 5 18259980488035268427 474 4 18131348639475695088 484985 159 14567262847902888456 49207404 50 18412547643094252290 495365 180 17916303840533282861 5104073 3 18337122180964324003 5161694 15 7997972387997577056 5262128 65 10737291212190029226 58807428 26 18261387836627220826 633830 44 18131637798233274828 7097593 13 17822279137949318242 7364860 26 18270407066380724230 90316 7 17894909629127077213 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 7.58 2.06 1.76 1.34 0.47 -0.07 -0.61 3.87 -0.06 -0.14 -0.94 -0.34 0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.814 > <PUBCHEM_SHAPE_VOLUME> 233.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000383 (3a,17a-Dihydroxy-5b-androstane)
