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Showing structure for FDB030586 (5-β-pregnan-3,20 dione)
92745 -OEChem-03242321083D 55 58 0 1 0 0 0 0 0999 V2000 5.4913 0.1691 0.4575 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6432 0.2769 -1.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0060 -0.9430 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3365 -0.9404 -0.3361 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7556 0.3832 0.0832 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2449 0.2422 0.0630 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1793 0.4675 0.7536 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1352 1.6305 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0017 -0.8452 0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5206 1.5396 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4820 -0.0899 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8606 -2.1477 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2567 -2.1499 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1985 -2.1330 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -1.6227 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 1.6990 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6105 0.2716 1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0692 0.6650 2.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6718 -0.8248 -0.8826 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4401 1.4767 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7311 0.6283 -0.3933 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6764 0.3085 -0.9322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0121 1.9384 -1.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1758 -1.0124 1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1015 -0.8488 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 0.3718 -1.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 1.7864 1.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3614 2.5311 -0.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8218 -0.8821 1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3930 1.5944 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1107 2.4159 -0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 0.1467 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -3.0796 0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -2.1571 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9194 -2.9909 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -2.5005 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7889 -3.0035 0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0196 -2.2609 1.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4081 -1.9529 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8667 -2.0424 -1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5438 1.9312 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7665 2.5947 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2117 1.1573 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7313 0.3122 2.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1882 -0.6054 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5912 1.6150 2.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0622 0.6805 2.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4974 -0.1350 2.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2142 -1.7610 -1.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9473 -0.6858 -1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9022 2.3695 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9194 1.2709 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0244 1.7951 -2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2591 2.6781 -0.8031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 2.3074 -0.7683 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 26 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 23 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92745 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 6 4 2 5 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.57 11 0.06 19 0.06 2 -0.57 20 0.06 21 0.45 22 0.45 23 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 5 4 6 11 13 15 rings 6 3 4 5 6 8 10 rings 6 3 5 7 9 12 14 rings 6 7 9 16 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00016A4900000001 > <PUBCHEM_MMFF94_ENERGY> 78.9181 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.556 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18114185267097210717 10366900 7 17847062198726749562 10498660 4 18336272309698979852 10906281 52 18271261455661077021 11089746 13 17603861209020745988 11315181 36 17918278666738849712 11961588 58 18040426720424257845 12011746 2 18343300370827998204 12403260 363 18194394498615005835 12553582 1 18339382798003125184 12788726 201 18058733481479122889 13140716 1 18124044682410787826 13224815 77 18131073718603071810 14528608 73 18342740736763760156 14790565 3 18051706447090166793 15196674 1 18411142411262313726 15238133 3 14996283578518932646 15375358 24 18334862709990744642 15788980 27 16370727041270072688 1601671 61 18408323302567599596 16945 1 18340208604271024163 17349148 13 18342450443717751408 18186145 218 18337102372596090527 18608769 82 18335706109004357571 18769570 83 16732693939566118013 19862831 5 18412545388331373539 200 152 17632574946695540071 20511986 3 18268692974891750574 20645477 70 18130227047616313886 20715895 44 18114456760601957725 21285901 2 18115300073356866045 22182313 1 18269298853001714710 23402539 116 18343579637980626068 23402655 69 18272089379073526935 23559900 14 18199742707951444112 2838139 119 17531514409276095229 296302 2 17967534579527602779 3004659 81 18337108961081528678 3286 77 17274532114667340090 335352 9 18337397024479913078 34797466 226 16200149936929419584 34934 24 18407759240085688714 350125 39 18265064707037669667 4028521 119 18409729560543319495 4072396 5 18335688439345124634 4340502 62 16226052167210336225 5104073 3 18410863135614918586 5283173 99 18188765042025665453 57005193 9 18411135840199656214 7495541 125 11672058658027406286 9709674 26 18270692978079698622 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 10.69 2.17 1.31 1.72 0.54 -0.38 -3.14 3.88 0.31 0.1 -0.76 -0.22 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 981.091 > <PUBCHEM_SHAPE_VOLUME> 255.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030586 (5-β-pregnan-3,20 dione)
