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Showing structure for BMDB0000414 (1b,3a,7a-Trihydroxy-5b-cholanoic acid)
5283846 -OEChem-03232312253D 69 72 0 1 0 0 0 0 0999 V2000 -1.4523 -1.7558 2.0030 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3523 1.0442 -1.4597 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7483 -3.1228 -1.3557 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5392 -2.7050 -1.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3891 -0.9761 0.1938 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 0.1409 1.0021 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0390 0.4966 1.1756 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1837 1.0865 0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7400 0.4039 -0.2236 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2813 0.7462 -0.1398 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6107 0.4960 0.1464 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9537 -0.2008 0.9143 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5352 0.9310 -1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9763 1.2178 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -0.3791 2.2345 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3464 0.1192 2.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7715 0.2222 1.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2474 -0.1483 2.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0025 0.5646 -1.5210 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1618 2.5769 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0841 -1.6570 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7448 1.3332 -0.4274 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4887 2.2222 0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0817 -0.8908 -1.9767 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7786 -1.7621 -0.9351 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0967 0.6282 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4917 1.6127 -1.9125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1658 -0.7826 -0.7815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 -1.4620 -0.4627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4908 -0.8739 0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1045 1.5266 1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 -0.6391 -0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 -0.4751 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9814 0.1536 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6858 -0.0881 -1.7294 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9545 1.6077 -2.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 2.2906 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3770 0.9840 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 -0.1487 3.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 -0.7976 2.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 0.9663 2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3114 1.0260 2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3243 -0.7080 1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4359 0.8308 2.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -0.8909 2.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5097 1.1657 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1470 2.9669 0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6726 2.7477 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6479 3.2140 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1182 -2.1569 0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 -2.2497 1.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8106 2.2993 0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5470 2.4314 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 2.4786 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1642 2.9207 -0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0836 -1.2877 -2.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6404 -0.9622 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8309 -1.4731 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2764 -1.9070 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 1.2386 -0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3161 0.5900 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1270 0.7319 -2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8070 2.4503 -2.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4251 1.9192 -2.4000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7309 0.9750 -2.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1978 -3.1732 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3918 -1.4315 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 -0.7456 -1.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3899 -3.1506 -0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 59 1 0 0 0 0 2 19 1 0 0 0 0 2 65 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 8 1 0 0 0 0 6 16 1 0 0 0 0 6 30 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 12 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 22 1 0 0 0 0 11 33 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 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 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 24 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 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 27 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 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 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> 5283846 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 15 0.28 19 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 65 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 8 11 16 17 rings 6 10 12 19 21 24 25 rings 6 6 7 8 9 13 14 rings 6 7 9 10 12 15 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> 0050A00600000003 > <PUBCHEM_MMFF94_ENERGY> 106.028 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.229 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14476956784133338082 10369192 42 11025810773238019648 10498660 4 16153699972707244109 10670039 82 15719390620920283718 11135926 11 16081081546545858762 11796584 16 18059859407376801638 1200032 147 15792845595453594781 12422481 6 13326313497050868225 12596602 18 16630806591531288522 12633257 1 13614238238881861625 12788726 201 17969491615879117413 12892183 10 13182749096029691040 12954195 1 17677334892689691036 13140716 1 13973693875075558155 13224815 77 17676480700813952273 13583140 156 17346594149590727509 13782708 43 18343303665463929830 14211702 104 17704080586018287702 14251751 18 18131632300817619310 14848178 5 17918278628068449798 14931854 50 17095787911354970359 15183329 4 17240485776289902402 15575132 122 13334741232451322686 15788980 27 18413112762180348052 1601671 61 14634867557244896470 17349148 13 17131562733523979036 17492 54 16081910642980654663 1813 80 17561094592321369768 19377110 9 13542462090193632274 19958102 18 18337949107560043926 20567600 247 18413669106827775310 20642791 268 10879718735922012203 20775438 99 17038928011823385303 21033650 10 18041273249651631261 21267235 1 16950861278933200953 21637258 2 18273210898614828890 21709351 56 15719397265123810046 21756936 100 11963685438698627632 22393880 68 17023187171109312560 23379529 103 17902232552910137947 23559900 14 18272076249643781345 23569914 152 17320668623323114406 2838139 119 11602831215878963502 392239 28 12463568470007491138 4015057 19 18261400008923324336 4058900 60 13767920187832660504 439807 62 18272368728448245039 484985 159 17418096568384068511 5104073 3 15626222454757623418 531348 171 18340488850628462797 57724786 102 13119375427510633151 59755656 520 17676780781757866209 70251023 43 18196369441064335769 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 14.29 2.3 2.18 18.41 0.49 -0.42 7.93 6.96 -0.09 0.73 -1.55 0.55 0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.912 > <PUBCHEM_SHAPE_VOLUME> 317.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000414 (1b,3a,7a-Trihydroxy-5b-cholanoic acid)
