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Showing structure for FDB024058 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)
53477896 -OEChem-03232315283D 58 61 0 1 0 0 0 0 0999 V2000 0.4279 -2.4971 -0.2953 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 -0.4847 -1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5957 -0.6430 -2.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 0.8947 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5637 -1.2998 1.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -0.2231 0.3176 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1944 1.1138 0.3173 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2425 -0.1869 1.2751 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9228 1.0860 -0.7575 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7557 -0.2219 -0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1332 1.0524 0.9359 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0451 -1.4338 0.5823 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4510 -1.1339 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1043 2.3320 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2407 0.2243 -0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9468 2.2119 -0.5698 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3309 2.3599 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1137 -1.4706 1.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 1.7049 -1.2908 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8714 0.9054 -0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 -0.0930 2.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8348 -1.6018 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -0.3766 -0.4752 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4309 -1.0030 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0538 0.0380 0.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -1.2540 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3689 -0.3424 -0.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2746 1.2408 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 1.2750 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 1.1349 1.7063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1725 -1.8261 1.5938 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9872 -2.0843 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -0.6570 1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4283 2.3549 -0.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5363 3.2563 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 -0.3012 -1.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5988 3.1576 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1560 2.3880 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0150 2.5695 2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9727 3.2009 0.6862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8765 -1.4646 1.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -2.3709 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0462 1.8118 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0789 2.2695 -1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1758 0.9301 -1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5379 1.7640 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0244 3.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 0.0986 3.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0944 0.7084 2.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1214 -1.7624 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4680 -2.4977 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 -0.3196 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9958 -1.9405 -2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1219 -3.2697 -0.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 -1.3011 -0.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 -2.1124 0.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7888 -1.3037 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0859 -2.1200 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 54 1 0 0 0 0 2 23 1 0 0 0 0 2 57 1 0 0 0 0 3 24 2 0 0 0 0 4 25 2 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 24 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 25 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 22 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477896 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 31 18 13 25 12 16 8 28 21 5 30 9 27 4 29 24 11 15 14 22 2 17 23 3 19 20 7 6 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.68 10 0.06 12 0.28 15 0.06 2 -0.68 23 0.28 24 0.45 25 0.45 26 0.34 3 -0.57 4 -0.57 5 -0.68 53 0.06 54 0.4 57 0.4 58 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 5 9 10 15 16 19 rings 6 6 7 8 11 14 17 rings 6 6 7 9 10 12 13 rings 6 8 11 18 20 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0330020800000001 > <PUBCHEM_MMFF94_ENERGY> 83.7237 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.042 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17458628951475042785 10863032 1 18042398041240217781 10906281 52 18123187910352416061 11045977 3 18333450963252503499 11552529 35 18128254687265793955 11578080 2 16843032289714150754 12011746 2 18187363251253198047 12553582 1 18342446029003099860 12592029 89 17346609568528699367 12633257 1 18042956585216616049 12788726 201 14117534163469518786 128620 24 16443346459753143578 13140716 1 17685201064725053120 13224815 77 17531232946603900585 13544653 18 17240201054212479513 13583140 156 18338222804824923293 14251764 30 18272100352857990822 14289901 80 15358244979657276832 14341114 176 18340495551336536131 14787075 74 17241053205245399657 14955137 171 18130797758248246633 15209289 33 18410856559835027027 15238133 3 17610315187346271185 15295992 7 15769493239710297739 15788980 27 13614233793659288367 1601671 61 17988085465505320208 16752209 62 18055331579333077165 16945 1 18269255920650535461 17349148 13 10015578428279543344 17834072 14 9871746901234251817 18186145 218 18059281128347399728 19591789 44 18409445877747722851 20511986 3 11603089643675665091 20691752 17 18266719411823573406 21033648 29 17489007280966494905 21069387 34 14692270860097063196 21864079 5 18264749069485261728 22182313 1 18263060228167602604 23419403 2 12470929807544620993 23559900 14 17827905244174627995 2637199 183 18261114054400712210 2748010 2 18191839328203037372 3323516 105 18408321090427099592 5104073 3 18334846182666920889 6442390 28 17603587464959191186 6669772 16 16956508516587726365 6913067 236 15140955188456135164 7495541 125 18334576849900066770 > <PUBCHEM_SHAPE_MULTIPOLES> 505.72 9.3 2.26 1.94 2.13 0.56 0.29 -2.06 -0.52 0 -0.17 -0.22 -0.36 0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 1076.506 > <PUBCHEM_SHAPE_VOLUME> 277.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB024058 (11beta,21-Dihydroxy-3,20-oxo-5beta-pregnan-18-al)
