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Showing structure for BMDB0000367 (3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid)
5283900 -OEChem-03232312303D 70 73 0 1 0 0 0 0 0999 V2000 0.3979 2.1259 -0.8546 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6729 -3.2188 -0.7832 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5630 -2.7416 1.1981 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5575 1.9844 -2.1279 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5128 0.8570 1.0845 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5113 -1.1246 0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1810 0.0441 0.1938 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1653 -0.8268 -0.5897 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1809 -0.9976 0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7979 0.4257 0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2028 0.3642 1.1029 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3869 -0.0539 -0.7786 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5842 1.4522 0.3900 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1654 -0.5760 0.2898 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7886 1.3835 1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -1.8893 -0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9811 -2.0653 -0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4109 -1.5418 -1.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5632 -1.9647 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8772 1.7670 1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5507 -0.5405 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 0.0631 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 0.4388 -0.2477 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0542 -0.1332 2.5646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2990 2.3726 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2513 1.4415 -0.8480 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8253 0.2364 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 1.9031 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1953 0.7710 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7353 0.0435 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0670 -0.3234 -1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9822 -1.4907 1.1044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 0.8540 -0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1515 0.5180 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 2.0944 1.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -0.7278 0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2069 2.3958 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6477 1.0881 2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -1.4908 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6014 -2.5434 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 -2.8124 -0.1652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1125 -2.1290 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7060 -1.6529 -2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2268 -2.5094 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2320 2.4750 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7777 1.6763 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2198 0.1289 2.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6770 -0.6914 2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -1.5098 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8072 0.1394 -1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 -0.5914 -1.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -0.1481 0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5713 0.6192 3.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0352 -0.3382 3.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4619 -1.0468 2.6471 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7931 3.3373 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4261 2.6004 -0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1904 1.3569 -0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0556 3.0155 -0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4268 -3.5446 0.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9268 -0.8281 -1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5337 0.7422 -2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 2.5164 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1289 1.9870 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5817 2.3709 0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -3.6435 0.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 1.3770 -2.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9100 0.5944 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1881 1.8500 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8631 0.3926 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 59 1 0 0 0 0 2 16 1 0 0 0 0 2 60 1 0 0 0 0 3 19 1 0 0 0 0 3 66 1 0 0 0 0 4 26 1 0 0 0 0 4 67 1 0 0 0 0 5 30 1 0 0 0 0 5 70 1 0 0 0 0 6 30 2 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 24 1 0 0 0 0 12 18 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 19 1 0 0 0 0 14 22 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 16 19 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 25 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 26 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 26 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 58 1 0 0 0 0 27 29 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5283900 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 5 2 3 6 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 13 0.28 16 0.28 19 0.28 2 -0.68 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 59 0.4 6 -0.57 60 0.4 66 0.4 67 0.4 70 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 3 5 6 30 anion 5 7 8 12 17 18 rings 6 11 14 20 22 25 26 rings 6 7 8 9 10 13 15 rings 6 9 10 11 14 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 12 > <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> 0050A03C00000001 > <PUBCHEM_MMFF94_ENERGY> 111.6026 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.389 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17346313773956612595 105312 117 18261675883583902125 10675989 125 17331971521247192745 11135609 187 18270680841114134161 11315181 36 17561363997606126377 12107698 1 18262523735608227259 12236239 1 18113900485744774766 12422481 6 18409170983330550180 12788726 201 18129376000094745729 13583140 156 17821455668232876729 13782708 43 16486710060888052996 14856354 85 15936418848365289234 15021287 119 17676209104356981412 15183329 4 18410579479111117660 15238133 3 16153998945507060149 15788980 27 17821733861764759072 17093844 174 18260826025140520624 17349148 13 17917713495844250473 17980427 23 17060351724721826185 18608769 82 18342179999282913907 18769570 83 17603304825808940469 20511986 3 18334565833493555714 21033648 29 17750808645035349701 21150785 3 14476953502593642428 21279426 13 18271536308088608582 21709351 56 18409453621716332076 21859007 373 18336528453312942060 22182313 1 17986418678850280479 22393880 68 18411975897174272533 23081809 10 17240488048274952078 23402539 116 18259706718166518300 23559900 14 18059850701225249152 23569914 152 16335841469845677740 23569943 247 14906800873677149684 2838139 119 18113896048469221381 32027 91 17912099265272989310 34934 24 18260269611974134985 350125 39 18270413805537391131 3633792 109 18129096719714064357 4015057 19 16916780833566604600 484989 97 18126275575379529639 5104073 3 18200328631838042658 559249 180 18408039615461126858 57527295 17 17203036375946142145 59755656 215 18200882773509365390 59755656 520 16805323305588773331 6086070 43 18338502119185651152 7226269 152 18342177760839964552 9981440 41 18411708664357355107 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 14.62 2.59 1.58 21 0.93 -0.32 -4.68 0.94 -2.62 0.38 -1.21 -0.2 0.89 > <PUBCHEM_SHAPE_SELFOVERLAP> 1223.039 > <PUBCHEM_SHAPE_VOLUME> 325.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000367 (3a,6b,7b,12a-Tetrahydroxy-5b-cholanoic acid)
