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Showing structure for BMDB0000432 (3a,7b,12a-Trihydroxy-5a-Cholanoic acid)
5283877 -OEChem-03232313043D 69 72 0 1 0 0 0 0 0999 V2000 -0.7439 -1.8839 -0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4030 3.3852 0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7770 -0.8133 -2.3907 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 -0.3458 -2.7088 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3923 0.5314 -0.7444 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1084 -0.1871 0.9352 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3728 0.9162 0.1316 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1390 0.9752 0.4308 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7664 -0.4194 0.0885 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3266 -0.4428 0.3073 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5566 0.0816 0.4449 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5107 -1.5600 0.5632 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0134 -1.5844 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9344 0.6970 -0.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2351 2.1577 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 2.1066 -0.3452 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6731 1.6206 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3692 2.0691 -0.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9315 -1.7888 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 0.0002 2.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6710 -0.6094 1.2175 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4730 0.7091 -0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -0.2720 1.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 -1.8029 -0.2122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0515 -0.6351 -1.0013 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0445 -0.2114 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4585 -2.1268 1.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1988 -0.5213 -0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5289 -0.0455 -1.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 0.6883 -0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2612 1.1913 1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6078 -0.5721 -0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 -0.2331 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9244 -2.3715 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3965 -2.5374 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2178 -1.5722 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6323 0.5087 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1455 2.8765 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9584 2.6720 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5868 2.0277 -1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1374 1.9909 1.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2787 1.9786 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6597 2.3586 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8046 2.8400 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -2.0080 -1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 -2.6168 0.4527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0250 0.0339 2.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 0.9237 2.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4883 -0.8261 3.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6746 -0.2833 2.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.4909 -1.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8506 0.9692 0.4353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7484 -0.1852 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2147 0.6175 2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3342 -1.1340 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8532 -1.7840 0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7914 -2.7515 -0.6556 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1410 -0.6174 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 -2.7720 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8332 -0.7326 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2264 0.8564 0.8135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8345 4.0584 -0.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1480 -2.5022 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7552 -2.4446 1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3975 -2.6365 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1739 -1.6584 -2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4412 -0.0099 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 -1.6002 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5283 -0.0431 -3.0648 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> 5283877 > <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> 0050A02500000003 > <PUBCHEM_MMFF94_ENERGY> 102.4567 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.191 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 11671774966436328590 10693767 8 18270955756890118934 10763959 59 17603870030604231485 10906281 52 18337400340479320275 12011746 2 18259989275021319852 12166972 35 17847061090435634041 12236239 1 17632302271626998600 12403259 415 17604153726474386865 12788726 201 18187927235660969593 12838862 33 18337101359395538164 13533116 47 17846781836410676448 13540713 4 18045227290869559881 13782708 43 16773800276976478550 14068700 675 17775282742233616657 14294032 229 17701269023555089849 14790565 3 17544772127242788840 14931854 50 18114475483139698358 15183329 4 18261106358114755725 15188451 53 15913323603003776077 15196674 1 18336555936760468904 16994733 274 15502951847550960124 17349148 13 17703241671098068506 18222031 100 18342454833517186904 19377110 9 8502659203463062127 200 152 18273502268848056377 20028762 73 17775564225858518382 20775438 99 17697850885793725335 21033648 29 17095522954205086993 21267235 1 18337409191705440258 21279426 13 18261675964819034595 21424621 283 14634865315330074565 21521239 73 18343294899203342959 21637258 2 16343699933115563077 22122407 14 14418433082204166375 221357 26 18408039593786031772 2215653 11 18408605863638006647 22393880 68 18114177601034677603 23559900 14 18336267949985752664 23569914 152 17543047006193352111 23576562 1 18189336947438898007 29717793 49 18273498974381488132 3004659 81 18260265260998301289 3009799 131 18335134289404944849 335352 9 18408891732461226231 350125 39 18336839614443752161 3633792 109 18272652346133269928 4015057 19 18339643451432033441 4058900 60 17095527244977656139 484989 97 18262246645777399267 5104073 3 18411146809915415872 59755656 215 18187363212192154741 9709674 26 18117290348427648106 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 15.36 2.34 1.68 11.51 1.01 0.36 -2.75 10.04 -1.36 -0.24 1.2 -0.37 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1191.086 > <PUBCHEM_SHAPE_VOLUME> 316.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000432 (3a,7b,12a-Trihydroxy-5a-Cholanoic acid)
