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Showing structure for BMDB0006757 (11b,21-Dihydroxy-5b-pregnane-3,20-dione)
44263339 -OEChem-03232315043D 57 60 0 1 0 0 0 0 0999 V2000 0.0465 -1.6102 -1.9309 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1463 0.3937 -0.3315 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4242 -0.8219 2.0432 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9730 -1.9902 0.5916 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4191 1.1440 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0961 -0.2514 -0.2225 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9025 1.1669 0.3441 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9001 0.0817 -0.1088 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5208 -0.3248 -0.8996 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1307 -1.4371 -0.5326 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2509 -1.2910 0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4064 0.8531 -0.3651 C 0 0 2 0 0 0 0 0 0 0 0 0 3.0746 0.4161 0.8417 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3321 2.2936 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7452 2.4380 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7316 2.2165 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 1.9594 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2580 -1.6607 -0.5919 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3462 0.2192 -1.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4492 -0.2200 -2.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8148 0.6876 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6106 -1.8582 0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 -0.1871 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4043 -0.6773 1.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7110 -1.5400 1.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2125 1.2943 -1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 -0.3249 0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6405 0.9740 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5789 -2.3643 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -1.4423 1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9142 -2.0871 -0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3430 0.8598 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 0.0788 1.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8852 3.2544 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4040 2.3031 1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3252 3.2084 1.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 2.8678 -0.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3524 3.0128 -0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6715 2.4315 -1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9142 2.3973 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2792 2.3066 1.8937 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6736 -2.5187 -0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1940 -1.6855 -1.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9403 1.1218 -1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5075 0.2699 -2.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9615 -0.6366 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8147 0.5997 -2.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4467 -0.0534 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0792 -1.1433 -2.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5670 1.4425 1.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9744 0.8168 1.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7201 -1.9732 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2169 -2.7636 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6092 -2.3917 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9571 -2.2686 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 -1.4511 2.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1410 -2.8465 1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 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 57 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 20 1 0 0 0 0 10 11 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 16 1 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 13 23 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 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 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44263339 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 7 6 5 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.68 10 0.28 13 0.06 2 -0.57 21 0.06 22 0.06 23 0.45 24 0.45 25 0.34 3 -0.57 4 -0.68 54 0.4 57 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 5 7 8 13 15 17 rings 6 5 6 7 8 10 11 rings 6 5 6 9 12 14 16 rings 6 9 12 18 21 22 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 12 > <PUBCHEM_CONFORMER_ID> 02A367AB00000001 > <PUBCHEM_MMFF94_ENERGY> 86.0576 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.886 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 11600002158815735803 11552529 35 17983577699802565747 11578080 2 16663163985416426039 12236239 1 17894916196632849316 12403259 226 18339631338943990504 12403814 3 18273213123450073233 12422481 6 18130514032703482706 12633257 1 17561084738864201785 12788726 201 17775015557288606104 13009979 54 18041288673121641740 13140716 1 18343299279801381689 13224815 77 18271804665786556917 13583140 156 18115290259113812509 13675066 3 18341322345272949872 14223421 5 18410860923806714221 14341114 176 18260552229290807762 14955137 171 18130238098593312464 15196674 1 18412535522965632888 15209289 33 18260266356283585786 15463212 79 12463562963590366597 15788980 27 18409442566517640278 16945 1 18411132541648877477 17349148 13 17561079237427547558 17980427 23 16558738053600147120 1813 80 17749120997116861399 18927931 339 18410573950918625494 19591789 44 18411694400823082058 20261772 1 18272090530103650201 20739085 24 18340217400047950816 20775530 9 15215010702881128729 221490 88 18408599280002060632 22182313 1 17915748569865310244 23402539 116 17916567775058885052 23503953 91 17060341850533593833 23557571 272 17313094233953215349 23559900 14 17676483977451745972 296302 2 11600007656352742984 335352 9 18341040814024250044 465052 167 18335995245379551259 5104073 3 17916861438846924458 633830 44 14836115581429392408 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 10.36 2.37 1.59 5.98 0.62 -0.44 -4.08 4.58 0.3 0.23 -1.44 -0.42 0.29 > <PUBCHEM_SHAPE_SELFOVERLAP> 1044.356 > <PUBCHEM_SHAPE_VOLUME> 269.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006757 (11b,21-Dihydroxy-5b-pregnane-3,20-dione)
