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Showing structure for BMDB0000541 (7b-Hydroxy-3-oxo-5b-cholanoic acid)
22833531 -OEChem-09232116253D 67 70 0 1 0 0 0 0 0999 V2000 -1.8892 2.8332 0.9718 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6665 -0.7678 1.5859 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2294 1.0492 0.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5570 -0.7874 -1.2835 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 -0.3973 -0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0263 0.7701 0.4069 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1324 -0.4282 -0.2930 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3234 0.9045 -0.3960 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4949 -0.3534 -1.0837 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0690 -0.2164 0.8554 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0767 -1.7016 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2701 -1.6711 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 1.9459 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 1.3129 0.8723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 0.8668 -0.5656 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2188 2.0388 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -0.2752 -1.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3307 -0.9925 0.5057 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5457 2.1815 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -1.6368 -0.9165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2497 -0.1983 -2.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8870 0.6602 0.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8459 -1.8804 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4519 -0.6660 1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5894 -0.6678 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0263 -2.4933 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8492 -1.0565 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2520 -0.2871 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6013 1.9139 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3162 0.5749 1.4530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3847 -0.5441 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0768 1.1420 -1.4350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7608 -0.5084 1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1134 -1.8703 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -2.5805 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8127 -2.5843 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -1.7276 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0443 2.4252 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6452 2.7158 1.1653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0784 1.6315 0.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5678 1.6537 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2053 0.9806 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4394 -0.1785 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.1588 -1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9323 0.5934 -1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1162 2.9920 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3459 2.4882 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6765 -0.6858 -0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8221 -2.5222 -1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2447 -1.5502 -1.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1983 -0.0698 -3.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -1.0854 -3.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6276 0.6646 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1016 0.7017 1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6068 1.4547 1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5246 -2.7401 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0214 -2.0954 1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2505 -1.1887 2.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4693 0.3997 1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5882 -2.7818 -0.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9457 -3.0831 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3837 -2.8153 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9105 -2.1259 0.8050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5934 -0.8562 1.8080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6277 1.7055 -1.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9060 1.7950 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5466 2.9455 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 25 2 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 16 1 0 0 0 0 8 32 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 42 1 0 0 0 0 16 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 26 1 0 0 0 0 18 48 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 25 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 28 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833531 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 10 30 26 31 20 14 16 17 29 12 27 19 15 13 25 5 8 2 7 22 3 28 23 24 21 4 18 9 1 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 16 0.45 19 0.06 2 -0.57 22 0.06 23 0.06 25 0.45 27 0.06 28 0.66 29 0.28 3 -0.43 4 -0.57 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 26 hydrophobe 1 4 acceptor 5 5 6 10 13 14 rings 6 5 6 7 8 11 12 rings 6 7 8 9 15 16 19 rings 6 9 15 20 22 23 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <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> 9 > <PUBCHEM_CONFORMER_ID> 015C697B00000006 > <PUBCHEM_MMFF94_ENERGY> 94.1757 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.732 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 16610811671495459157 10906281 52 18271537450254386118 11089746 13 10592040245692866299 11488393 25 16844178840161863078 11578080 2 17389086859457498903 12166972 35 17822296803318644172 12236239 1 17967532342276941930 12422481 6 17275385412867933036 12596602 18 17749105565299366880 12633257 1 16988837307177055217 12788726 201 17845651422387568152 13140716 1 18269550714410755219 13782708 43 15769483348326639382 13914758 101 11671790333924064355 14251758 9 11095885977828378362 14528608 73 18334294263143920236 14787075 74 18334009489146971410 14790565 3 18410009953578557656 14849402 71 18265619955835817000 14856354 85 18342175613261787079 14955137 171 17775851228774357304 15183329 4 18413102871150019540 15537594 2 18130782347995623294 15685185 35 17608384759547524748 15788980 27 12535339117084772022 16110190 28 18272933847159053553 17349148 13 18040435477503923746 18608769 82 18336549412120019259 18927931 339 18341608218428138047 19377110 9 18334301963281764632 20105231 36 18272101490992773054 21267235 1 18412265042656644835 21796203 349 18124062215153437113 21859007 373 11959192782067718514 23522609 53 18269859608300856952 23559900 14 18340752836430253169 23569943 247 16270809901449323918 24771293 8 17773014549579685400 2838139 119 10879995744586662755 335352 9 18412536605898791661 34797466 226 18342466954500374348 350125 39 18411138043227917273 4015057 19 14057014818335144839 4093350 32 16414921963326979696 4258327 124 16444210762583446670 497634 4 18041276586650978693 5104073 3 18197204863632214010 57724786 102 15984243258193721626 59755656 520 14764341635547754909 6086070 43 10303520676576934107 > <PUBCHEM_SHAPE_MULTIPOLES> 573.33 15.94 2.4 1.5 14.61 0.62 -0.51 -1.56 0.98 -0.29 0.25 -0.69 -0.1 -0.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 1206.051 > <PUBCHEM_SHAPE_VOLUME> 321.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000541 (7b-Hydroxy-3-oxo-5b-cholanoic acid)
