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Showing structure for BMDB0000447 (7a,12a-Dihydroxy-3-oxo-4-cholenoic acid)
5283996 -OEChem-03232312003D 65 68 0 1 0 0 0 0 0999 V2000 -0.5033 -1.3742 -1.8332 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1815 2.3194 -1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1869 -0.5864 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4898 -1.3464 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5095 0.6577 1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2171 -0.0733 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2555 1.0889 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1190 0.9520 0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7744 -0.3889 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4766 0.4266 -0.6498 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5955 -1.3875 -0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0837 2.3403 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -0.6099 0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8176 -1.6012 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5202 1.9393 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0365 2.1484 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5082 -0.2117 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7843 -0.2837 -0.3299 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0581 0.6550 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4127 1.9716 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8763 -1.8118 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 -0.9193 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 0.3536 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3783 -1.9067 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6500 -1.7835 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3234 0.6504 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0456 -0.6152 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2884 -0.3451 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7544 -0.2585 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 1.0858 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9832 0.9285 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -0.3099 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2989 0.3390 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1734 -2.2682 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7428 3.1979 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 2.6243 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2531 -2.4834 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7314 -1.8356 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 2.1725 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 2.5077 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 3.0704 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 -1.0800 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -0.3477 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 0.6648 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0160 -0.1669 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3200 2.0198 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 2.8111 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 -1.7245 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4218 -2.7585 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7110 -1.9004 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 -0.9312 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5727 -0.1775 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1194 -2.2228 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0540 1.4093 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7077 0.3311 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7811 -2.7097 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6268 -2.1312 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1909 -1.9803 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 -2.2877 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6107 -2.3019 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8863 1.5676 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7172 1.5924 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0484 0.1639 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2740 -1.3831 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7920 -1.2990 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 53 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 27 2 0 0 0 0 4 29 1 0 0 0 0 4 65 1 0 0 0 0 5 29 2 0 0 0 0 6 7 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 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 22 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 17 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 25 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 26 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 27 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 61 1 0 0 0 0 28 29 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283996 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 0.28 13 0.14 16 0.28 19 -0.28 2 -0.68 20 0.14 24 0.06 26 -0.14 27 0.49 28 0.06 29 0.66 3 -0.57 4 -0.65 5 -0.57 53 0.4 61 0.15 62 0.4 65 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 10 12 15 rings 6 13 19 21 24 26 27 rings 6 6 7 8 9 11 14 rings 6 8 9 13 16 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0050A09C00000001 > <PUBCHEM_MMFF94_ENERGY> 94.3565 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.123 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18411425003457977188 11524674 6 16343698846489150055 11578080 2 14563679745023058517 11963148 33 18334286579058239643 12011746 2 18260546714922019174 12107698 1 18409728443878196344 12166972 35 18201719556806857120 12236239 1 17703788145752134001 12403259 415 18337096917323512669 12422481 6 18131631162914692263 12616971 3 18130498708908796453 12788726 201 18335975368461011041 13533116 47 18130784590311397768 13685833 64 18410293601101708426 13782708 43 17168416057011308707 14170010 4 18410290333106616168 14341114 176 18408602560987471743 14856354 85 17060335250123382509 15131766 46 14187568712120701762 15183329 4 18342450444208446311 15238133 3 17203615878672056193 17349148 13 17489585679811530932 18608769 82 18187366570593226035 20105231 36 18336557057251691003 21150785 3 14562533990036001475 21267235 1 18411984646054316036 21781051 124 18189071926366417983 221357 26 18412259519882713380 23522609 53 18198369353683697017 23559900 14 18336258028721724056 23569917 315 18059858406972280303 3004659 81 18334850632268551117 3178227 256 18409735053811934979 335352 9 18412822495574069679 34797466 226 16370734720719421870 350125 39 18341612594530586757 3545911 37 18407755949744925759 4073 2 18188491405379925386 4093350 32 16845293873885711832 4340502 62 16877937248199512354 46194498 28 17530962505846943940 465052 167 18411138030390358207 484989 97 18114473365093353523 5104073 3 18341039714612810464 59755656 215 18409727339786836302 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 16.28 2.22 1.24 12.16 0.7 -0.27 -5.07 -0.41 -1.14 0.2 0.37 -0.17 0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1203.499 > <PUBCHEM_SHAPE_VOLUME> 314.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000447 (7a,12a-Dihydroxy-3-oxo-4-cholenoic acid)
