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Showing structure for BMDB0005886 (19-Noretiocholanolone)
14009228 -OEChem-03232314283D 48 51 0 1 0 0 0 0 0999 V2000 4.5381 -1.2710 0.9843 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6224 -0.3807 2.0252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4396 0.8476 -0.4934 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4540 -0.4161 -0.2982 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7256 0.6540 0.3104 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7578 -0.2742 -1.1354 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5264 -0.5665 -0.1887 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5230 1.0255 -0.7764 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3181 -1.7268 -0.5999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3161 2.1158 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -1.8144 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6167 2.2601 -0.8672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 1.7740 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7165 -1.4753 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 0.9288 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7687 -0.3753 0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 1.0837 1.0414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9888 -0.5169 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3821 -1.5799 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -0.2923 0.6958 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6852 0.9491 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7261 -0.4637 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 0.4705 1.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4574 -0.2024 -2.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3206 1.1597 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4413 -1.8372 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2692 -2.5895 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3038 3.0002 -0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5245 2.1029 0.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5505 -1.9424 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2194 -2.7148 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1550 3.1516 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3702 2.4360 -1.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4161 2.6234 0.9817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0158 2.1509 -0.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2085 -2.4139 -1.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5012 -1.3626 -1.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4702 0.8998 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8019 1.8331 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9183 1.1742 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9068 1.4684 0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.3467 -1.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5842 -1.4066 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1559 -0.4849 -2.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0892 -2.4185 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6393 -1.8185 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9803 -0.1634 0.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 -0.5110 2.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 20 1 0 0 0 0 2 48 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 14 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14009228 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.57 16 0.45 17 0.06 2 -0.68 20 0.28 48 0.4 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 5 5 7 13 16 17 rings 6 3 4 5 7 9 11 rings 6 3 4 6 8 10 12 rings 6 6 8 14 15 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00D5C38C00000001 > <PUBCHEM_MMFF94_ENERGY> 54.4453 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.652 > <PUBCHEM_SHAPE_FINGERPRINT> 10618630 7 18334011713639493037 1100329 8 14519458856248182810 11132069 177 18342175578996350615 11543360 7 14562530703905933119 11552529 35 17489020591059894071 11796584 16 15936688255121948859 12173636 292 16415478242552189751 12251169 10 18343587343542195589 12382932 28 18343298158803880589 12403814 3 18412538821547781109 12553582 1 18334585671767979095 12596599 1 18059584615147936759 12633257 1 18060416923727030170 13103583 49 17825140132272470249 13140716 1 18412821391235003504 13224815 77 18407759244011280660 13296908 3 18408597067560997236 13581323 91 18113332007825545676 13583140 156 17096621319282362164 13675066 3 18333726897040894012 13693222 15 18334569152975592205 14178342 30 18191304883963312424 14223421 5 18338515218592732822 14289901 80 17240487965947958100 14787075 74 17605554560006833608 14790565 3 17831869323169964068 15163728 17 13829036524835777915 15196674 1 18411971477647695700 15209289 33 18113617863405492362 15209294 21 17847063315465686659 15309172 13 18343016688127593959 15375462 189 18335136479537800010 16945 1 18269550542242473628 17844478 74 18335140877800621389 1813 80 17603875528505053693 18186145 218 18131913750013671198 19433438 48 18130777992988319495 19862831 5 9367351435308073773 200 152 18058711620506490543 20261772 1 18413109480519229339 20739085 24 18337121145418554644 20775438 99 12183543934097190593 20871999 31 8790886306433099139 21069387 34 12685088176844902499 22182313 1 18056477253775240110 23184049 59 18342742944155040103 2334 1 18340760563176301260 23402539 116 16732979782951472236 23503953 91 17918273160121128451 23559900 14 17896601669995002646 2748010 2 18340475690917493316 2838139 119 14547625587605675321 296302 2 13830129494458221530 5104073 3 18338504266996139800 633830 44 15984816091020241152 84936 31 16271654377718102862 9709674 26 18269263565396858630 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 8.2 2.16 1.3 0.05 0.42 -0.08 -1.25 -3.59 0.06 0.23 0.45 -0.1 0.39 > <PUBCHEM_SHAPE_SELFOVERLAP> 852.841 > <PUBCHEM_SHAPE_VOLUME> 220.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0005886 (19-Noretiocholanolone)
