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Showing structure for BMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)
44263347 -OEChem-03232314573D 57 60 0 1 0 0 0 0 0999 V2000 -0.3198 2.3093 1.2859 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9369 0.6896 -2.5704 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 -0.4215 0.3972 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9912 1.9456 -0.5412 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4179 -1.1591 0.4400 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8982 -1.1865 -0.3505 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0991 0.2314 0.2358 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8956 -0.0964 0.1035 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4876 0.3299 0.9627 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3944 -0.8687 0.5088 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3416 -2.3071 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0853 -0.4485 -0.8156 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7383 -2.4597 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 1.2696 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7041 -2.2296 0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 1.3533 0.5509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -1.9905 -0.8169 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2438 1.6542 0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8939 -0.7264 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2924 -0.1886 1.6006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3175 0.2740 2.5035 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 1.7750 -0.8046 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 0.6014 -1.1901 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3910 0.1531 -0.3973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 1.4962 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1891 -1.3033 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6372 -1.0013 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2835 0.3462 -0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2921 -0.8761 1.1443 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8811 -3.2694 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4676 -2.3069 -1.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -0.1241 -1.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3298 -3.2288 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8033 -2.8898 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0842 1.4378 -1.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9008 2.0819 0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3457 -3.0312 0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -2.4365 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6424 2.5325 0.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 1.7202 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9007 -2.4207 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3183 -2.3538 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0734 -0.8335 -1.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5855 -1.5464 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7683 -1.1416 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -0.0722 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9963 0.6085 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 -0.6056 2.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2944 0.2445 3.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7951 1.1544 2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2670 2.7108 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8554 1.8487 -1.4875 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5326 0.6426 -0.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 2.2321 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7803 1.3931 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5174 -0.0621 -2.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1713 2.7961 -0.9767 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 23 1 0 0 0 0 2 56 1 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 11 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 20 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 19 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 17 1 0 0 0 0 12 24 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 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 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 23 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44263347 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 2 4 7 3 5 6 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 12 0.06 14 0.06 16 0.45 2 -0.68 23 0.28 24 0.45 25 0.34 3 -0.57 4 -0.68 56 0.4 57 0.4 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 5 6 8 12 13 17 rings 6 5 6 7 8 14 16 rings 6 5 7 9 10 11 15 rings 6 9 10 18 19 22 23 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> 02A367B300000001 > <PUBCHEM_MMFF94_ENERGY> 79.4476 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.886 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17775282772598795106 10498660 4 18411990156602845308 10906281 52 18129961000288483665 11961588 58 17895181213036250029 12236239 1 17895190039463179018 12553582 1 18271540718471024800 12788726 201 17415851197418890809 13103583 49 8502366797842153805 13140716 1 18270411614703208976 13224815 77 18060422378435911082 13383661 66 15409763881267059015 13911987 19 18340492261112389340 14790565 3 17838070212410623929 14950920 106 8357962442550665893 15196674 1 18412554197420132386 15209294 21 13479133484382156261 15375358 24 18335143063912490674 15788980 27 17168147845009125938 16945 1 18340216206041228867 17349148 13 18272082786251183386 17357779 13 18272083890253099957 17492 54 18341316835056665359 18608769 82 18335703884348292203 18769570 83 16877652470308970964 19862831 5 18411135793007867479 200 152 17561076999834073263 20511986 3 18115291380733246896 20715895 44 18115301155477913557 20775438 99 16693804364465038239 20775530 9 16269926100406423071 23402539 116 18130507444350095120 23558518 356 17840033935697494336 23559900 14 18269280067421351894 2748010 2 17765146564102552115 2838139 119 17096908197781378957 296302 2 18113902649690886722 34934 24 18410014325391093426 350125 39 18266469870044688059 5104073 3 18338809944060913322 5283173 99 18261105236416570556 633830 44 18127709135644236975 9709674 26 18128549175708373438 > <PUBCHEM_SHAPE_MULTIPOLES> 491.01 10.3 2.43 1.58 6.68 0.5 -0.13 -3.73 4.35 0.29 0.09 -1.72 -0.38 0.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.155 > <PUBCHEM_SHAPE_VOLUME> 271.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0006755 (3a,21-Dihydroxy-5b-pregnane-11,20-dione)
