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Showing structure for BMDB0000427 (3b,7b,12a-Trihydroxy-5a-Cholanoic acid)
5283879 -OEChem-03232312243D 69 72 0 1 0 0 0 0 0999 V2000 -0.8744 -1.8895 -0.9338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3500 3.3714 0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3804 -0.5654 -1.1050 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7656 -0.1867 -2.6678 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4588 0.5714 -0.6427 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1489 -0.2459 0.8878 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4256 0.9041 0.1406 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0909 0.9460 0.4188 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7122 -0.4253 -0.0159 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2754 -0.4610 0.1769 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6045 0.0510 0.4373 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5576 -1.5935 0.4247 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9697 -1.6304 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8707 0.7304 -0.6377 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2837 2.1290 0.4613 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7866 2.1221 -0.2995 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7201 1.5859 0.5528 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3108 2.0773 -0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -1.7753 -0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -0.1478 2.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7068 -0.6850 1.1855 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4046 0.7416 -0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 -0.3811 1.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4009 -1.7826 -0.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9598 -0.5699 -1.1997 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0892 -0.2530 0.6548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 -2.1987 1.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2684 -0.4731 -0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6068 0.0341 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5345 0.7380 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2304 1.0981 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -0.5143 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6586 -0.1991 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9477 -2.4230 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3455 -2.5587 0.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1915 -1.6810 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5587 0.6017 -1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2070 2.8953 -0.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9920 2.5876 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5098 2.1064 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1692 1.8998 1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.9937 -0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6172 2.3069 0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7361 2.8855 -0.7903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4856 -1.9324 -1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5531 -2.6407 0.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 -0.1374 2.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4908 0.7551 2.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4970 -1.0023 2.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6927 -0.4223 2.2505 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7708 1.5678 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8122 0.9385 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7247 -0.3080 1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1983 0.4819 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3140 -1.2755 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8235 -1.8325 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7433 -2.6997 -0.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7053 -0.6440 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4859 -2.7549 -1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8690 -0.8069 1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2673 0.8024 0.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 4.0766 -0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2110 -2.5169 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7762 -2.5624 1.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4301 -2.7214 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7019 -1.4055 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 0.0731 -1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2039 -1.5398 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6336 0.1368 -2.9908 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 62 1 0 0 0 0 3 25 1 0 0 0 0 3 66 1 0 0 0 0 4 29 1 0 0 0 0 4 69 1 0 0 0 0 5 29 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 15 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 10 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 23 1 0 0 0 0 11 17 1 0 0 0 0 11 21 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 22 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 18 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 24 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 26 1 0 0 0 0 21 27 1 0 0 0 0 21 50 1 0 0 0 0 22 25 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 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 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 26 28 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 28 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283879 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 12 0.28 16 0.28 2 -0.68 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 59 0.4 62 0.4 66 0.4 69 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 15 17 rings 6 10 14 19 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 11 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0050A02700000003 > <PUBCHEM_MMFF94_ENERGY> 102.2521 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.192 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11455883655199441054 106641 1 14476954581026202550 10693767 8 18271518711027724798 10763959 59 17749111122876661493 10906281 52 18338809918712751379 11578080 2 16588857950466601895 12011746 2 18260553324655199988 12166972 35 17775566446287823921 12236239 1 17632583746666980256 12403259 415 17676492795541766465 12788726 201 18261674783381509361 12838862 33 18409441519326387348 13533116 47 17918275380946651504 13540713 4 18045507666572006609 13782708 43 15625680339912101052 14028597 1 12179836187208086765 14068700 675 17632857512114344816 14294032 229 17630338433167231137 14931854 50 18114474379280381614 15183329 4 18333728001607183269 15188451 53 15913323602972140573 15196674 1 18337401461207477352 16994733 274 15575289817059304132 17349148 13 17703803525692404554 18222031 100 18342736308467517320 18681886 176 18201712964268973235 200 152 18202290199283510673 20028762 73 17775564225811000143 20775438 99 17411301684870408463 21033648 29 17313102015869654017 21236236 1 18341058410890337985 21267235 1 18338253617025877698 21279426 13 18333733554567341419 21424621 283 14996278085893856053 21521239 73 18271517680704344455 21637258 2 16415756427657687493 21792961 116 17967257485897861803 221357 26 18408885118227798044 2215653 11 18409449189082871615 22393880 68 18114460171233342955 23522609 53 17416435179822035400 23559900 14 18337112370626075144 23569914 152 17543047006272479871 23576562 1 18189335843632348407 29717793 49 18272936015795875765 3004659 81 18261110789703412272 3009799 131 18335136484069968551 335352 9 18409737261472214351 350125 39 18338528468693837952 3633792 109 18272933816830811536 4015057 19 18340769351359994545 4058900 60 17313388881220349339 4098825 35 15502646071137610858 484989 97 18263089971238094915 5104073 3 18339933636507312864 59682541 35 10447917378537057039 59755656 215 18187363212186892975 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 15.91 2.34 1.55 8.29 0.97 0.08 -2.65 9.96 -1.24 -0.21 1.7 -0.28 0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.257 > <PUBCHEM_SHAPE_VOLUME> 316.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000427 (3b,7b,12a-Trihydroxy-5a-Cholanoic acid)
