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Showing structure for BMDB0109614 (3beta,17alpha-Dihydroxy-5alpha-androstane)
446934 -OEChem-09232116233D 53 56 0 1 0 0 0 0 0999 V2000 -4.3055 -0.7293 -1.6905 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8583 0.0543 -0.2885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1179 -0.4748 -0.2042 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7032 0.7616 0.2872 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1411 0.6332 -0.2309 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6256 -0.3939 0.2409 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8424 -0.6460 0.2712 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1986 0.9578 -0.2957 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5834 -1.8134 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 -1.8526 -0.2743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0573 2.0776 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 1.7407 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2598 -0.4270 -0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4163 2.1706 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4502 -1.5447 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5185 1.0820 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7030 1.1121 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7516 -0.5070 1.7820 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9529 -0.7496 1.8139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -1.4042 -0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -0.0476 -0.6540 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1180 -0.4277 -1.3051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7255 0.7765 1.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 0.5908 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0764 0.9531 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5098 -2.0165 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0751 -2.6427 -0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 -1.8725 -1.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -2.7898 0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5912 2.9305 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 2.1744 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0165 2.6061 -0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0285 2.0946 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0282 -1.0274 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8338 3.0910 -0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5118 2.2633 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -1.5777 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1404 -2.5154 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1321 1.2596 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0367 1.5179 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0662 2.0513 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9182 1.1975 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4434 -1.4973 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7791 -0.3644 2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1421 0.2295 2.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4890 -1.6648 2.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -0.7841 2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5032 0.0874 2.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2179 -1.5757 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4804 -2.1981 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 0.0148 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2963 -1.6975 -1.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9150 0.0169 0.6816 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> 446934 > <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> 8 > <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> 0006D1D600000001 > <PUBCHEM_MMFF94_ENERGY> 74.4094 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.686 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17749384892929572753 10967382 1 18410575067493759246 11132069 177 18411978096223927976 11471102 20 18410855482035593044 11578080 2 17488438859167164585 12011746 2 18408037407905855293 12236239 1 17821729425364255138 12553582 1 18334568032200514465 12788726 201 18196087746712341545 13140716 1 18124043578530365563 13221675 6 18335139816769379058 13224815 77 17894348895117843395 13296908 3 18187370951702272635 13583140 156 16950280736840960771 13862211 1 18411696582830024822 14790565 3 17907869396363842393 15099037 51 18410292493284989343 15196674 1 18410857641987398492 15309172 13 18343029895315572395 15375358 24 18410293618566635074 15536298 74 18343017822057001712 15788980 27 18412830179107076918 1601671 61 18410576163127398036 16752209 62 18337944610960730929 16945 1 18266465497377746289 17349148 13 18060134349365448063 18186145 218 17603866697830577651 19862831 5 18259704505820536982 200 152 18059856168639027407 20645477 70 18336541737023614277 20871999 31 18409728452140946911 21029758 11 18343018886955800513 21267235 1 18410866472482584422 21452121 103 18200582718372555696 221357 26 18411694388085958005 221490 88 18264496263377880562 23402539 116 18342736299935611484 23402655 69 18341894052242779052 23493267 7 17967817149752648979 23557571 272 18201445727546757044 23559900 14 18201148944747739648 2748010 2 18408882940742519877 2871803 45 18334858290759469526 296302 2 18410014312284450495 3004659 81 18261397685910331214 3286 77 16845564322852958491 335352 9 18410857629208245364 34934 24 18409445890996426650 350125 39 18339369672941634827 4214541 1 18411702075576231717 4340502 62 16298678195711398697 474 4 17386576885302786572 4921388 177 16298681567524314273 5104073 3 18409731750892134832 633830 44 17676769881014362644 69090 78 18341893004207591710 7364860 26 18271241754583046792 74978 22 18338795723218220235 9709674 26 18265614462667012579 9981440 41 17253716487238657744 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 9.46 2.06 1.09 3.52 0.39 0.34 -0.24 -1.88 -0.12 -0.05 -0.56 -0.3 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.661 > <PUBCHEM_SHAPE_VOLUME> 233.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0109614 (3beta,17alpha-Dihydroxy-5alpha-androstane)
