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Showing structure for BMDB0006756 (21-Hydroxy-5b-pregnane-3,11,20-trione)
44263345 -OEChem-03232315403D 55 58 0 1 0 0 0 0 0999 V2000 -0.3354 2.3144 1.2339 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -0.3873 0.4316 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5047 0.7204 -1.9332 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0106 1.9638 -0.5491 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9255 -1.1909 -0.3566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4016 -1.1648 0.4149 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9117 -0.0933 0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0851 0.2222 0.1940 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4797 0.3158 0.9056 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3793 -0.8814 0.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1158 -0.4478 -0.7937 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3156 -2.3199 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7696 -2.4614 -0.3256 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2765 1.2685 -0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6925 -2.2418 0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0783 1.3514 0.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1647 -1.9896 -0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2466 1.6353 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2892 -0.1779 1.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8451 -0.7521 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3274 0.2539 2.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 1.7954 -0.8698 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4167 0.1679 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 0.5997 -1.3023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7599 1.4997 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 -1.0133 -1.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1855 -1.3020 1.4796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2576 0.3296 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.8802 1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9165 -0.1422 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 -3.2782 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4209 -2.3309 -1.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3781 -3.2318 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 -2.8909 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1146 1.4305 -1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 2.0847 0.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3257 -3.0446 0.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5928 -2.4462 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -2.4029 -0.1002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 -2.3678 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6758 2.5162 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1645 1.6583 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 -1.1295 1.8707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4216 -0.0570 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9903 0.6204 1.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5984 -1.5196 -1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0280 -0.8876 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7808 -0.6284 2.7897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 0.2270 2.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8051 1.1311 2.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7823 1.8970 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2642 2.6952 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9982 2.2373 -0.7528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8121 1.3748 -2.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1893 2.8070 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 2 0 0 0 0 3 24 2 0 0 0 0 4 25 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 26 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 11 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 10 29 1 0 0 0 0 11 17 1 0 0 0 0 11 23 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 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 19 45 1 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44263345 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 2 10 4 6 8 5 3 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 11 0.06 14 0.06 16 0.45 2 -0.57 20 0.06 22 0.06 23 0.45 24 0.45 25 0.34 3 -0.57 4 -0.68 55 0.4 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 5 5 7 11 13 17 rings 6 5 6 7 8 14 16 rings 6 6 8 9 10 12 15 rings 6 9 10 18 20 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 36 > <PUBCHEM_CONFORMER_ID> 02A367B100000001 > <PUBCHEM_MMFF94_ENERGY> 78.2552 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.815 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18113620101009243013 10366900 7 17775564247559694482 10498660 4 18411426111427462812 10906281 52 18129957701779889545 11961588 58 17967802856539233509 12236239 1 17894625985666265362 12553582 1 18271539623249083072 12670546 177 18410289203134630893 12788726 201 18270390569427268729 13140716 1 18270411619003444504 13224815 77 18131352977376722642 13911987 19 18340774831305766940 14790565 3 17909846331471828177 15196674 1 18412271618594654594 15209294 21 13406795514863327685 15375358 24 18334860489413602734 15420108 30 16180728867683934242 15788980 27 17168146745502759906 16945 1 18340215110829843115 17349148 13 18343576330839905970 17492 54 18341037559092673655 18608769 82 18335422413661319515 18769570 83 16950554484945153268 19862831 5 18411134697801756511 200 152 17489582355781195687 20511986 3 18188194499186560744 20715895 44 18115300064540363669 20775438 99 16837356598313630463 23402539 116 18130788919353186040 23558518 356 17767692663296074064 23559900 14 18342735273544462024 2748010 2 17764865093410278707 2838139 119 17532357700366464101 296302 2 18113620075192005254 3286 77 16844714318976749226 34934 24 18408886230777067994 350125 39 18338244885309872723 4340502 62 16588310453694384713 5104073 3 18410584963636857090 5283173 99 18261668177743121028 633830 44 17985849050127533974 9709674 26 18128267700731662806 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 10.44 2.44 1.48 6.06 0.5 -0.37 -3.89 4.36 0.3 0.13 -1.37 -0.32 0.22 > <PUBCHEM_SHAPE_SELFOVERLAP> 1049.73 > <PUBCHEM_SHAPE_VOLUME> 269.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006756 (21-Hydroxy-5b-pregnane-3,11,20-trione)
