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Showing structure for BMDB0000419 (3b,7a,12a-Trihydroxy-5b-cholanoic acid)
5283870 -OEChem-03232311583D 69 72 0 1 0 0 0 0 0999 V2000 0.6651 -1.5704 1.2282 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 2.5410 0.6829 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3208 -0.2116 1.6501 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4493 0.5985 2.7342 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2424 0.8144 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 -0.4733 -0.9490 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2642 0.8218 -0.5723 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2273 0.7769 -0.9401 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8982 -0.4249 -0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4369 -0.5323 -0.5272 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4511 -0.0475 -0.5228 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4065 -1.6553 -0.1727 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1161 -1.7557 -0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1377 0.8233 -0.1814 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1281 1.9320 -1.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9409 2.1106 -0.6451 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5686 1.4082 -1.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4542 2.0268 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1438 -1.6740 0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9733 -0.7975 -2.4674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5921 -0.9350 -0.9991 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2841 1.0554 1.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6644 -0.8550 -2.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2498 -1.4251 1.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9593 -0.1096 2.0609 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9444 -0.3575 -0.5333 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3805 -2.3710 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0474 -0.1757 0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 0.4626 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3291 0.9409 0.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3111 0.6156 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8106 -0.2243 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4536 -0.0086 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8196 -2.6097 -0.5022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 -2.5129 0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2894 -2.1282 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 0.7920 -0.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9987 2.8800 -0.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8852 2.1087 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5461 2.8898 -1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0737 1.4712 -2.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1361 2.0232 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 1.9774 -1.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9248 2.9527 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6419 -2.6331 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1551 -1.8211 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4846 -1.7390 -2.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0477 -0.9106 -2.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4467 -0.0226 -3.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -0.9588 -2.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3200 1.2194 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8792 1.9640 1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7343 -0.8470 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1863 -0.1385 -2.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2909 -1.8509 -2.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8104 -2.2542 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2531 -1.4265 2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9635 0.0732 3.1406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2762 -2.3556 1.6494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7522 -1.0202 -0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 0.6015 -1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4775 1.7772 1.2507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 -2.4200 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -2.9233 -1.1506 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3254 -2.9253 -0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 -0.3195 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2694 0.4907 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9741 -1.1445 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2987 1.0089 3.0031 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> 5283870 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 4 9 5 6 7 1 8 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> 0050A01E00000003 > <PUBCHEM_MMFF94_ENERGY> 107.3441 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.226 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18335139813070829032 10319926 262 18188767220349173914 10906281 52 18262530285923542062 11796584 16 15936677186764373162 12035758 1 18410013256118160832 12403259 415 18130512933682225196 12422481 6 18341344296497352381 12596602 18 17530961385139989096 12633257 1 18337960085595873812 12892183 10 18339359661262039766 13140716 1 18191880126113004975 13224815 77 18041013851170182495 13540713 4 18121504557116029871 13782708 43 13839977812209354040 14251751 18 15936125270592419986 15209289 33 18040730159837606251 15788980 27 14562532860169621366 17349148 13 16878239596559103398 17980427 23 17988922314097675412 1813 80 16588310445563626574 19377110 9 18260271858627198076 20028762 73 18335993063779706203 20567600 247 14634863159219783584 21033648 29 18340767044250334641 21637258 2 14996280336345975192 22122407 14 16200153244233625482 22182313 1 18196386831154549671 23559900 14 18193282897419482126 23569914 152 11100894278704006818 23569914 2 15838134475048089072 2838139 119 15769770286992185288 350125 39 18261690232426443037 3886686 26 16524939891170340066 392239 28 18334860540810759936 5104073 3 18265333906992697274 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 14.07 2.2 2.02 14.57 0.4 0.53 -0.29 10.06 -1 -0.21 0.3 -0.2 0.88 > <PUBCHEM_SHAPE_SELFOVERLAP> 1191.01 > <PUBCHEM_SHAPE_VOLUME> 316.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000419 (3b,7a,12a-Trihydroxy-5b-cholanoic acid)
