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Showing structure for BMDB0000340 (3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid)
5283905 -OEChem-03232311453D 70 73 0 1 0 0 0 0 0999 V2000 -0.5048 1.6800 1.5124 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1027 -2.2917 1.4141 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2888 0.4092 -3.0345 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6612 0.9603 2.5544 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5203 1.2182 -0.8676 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5601 -0.8333 -1.0287 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2247 0.0254 -0.1655 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2520 -1.0792 0.3099 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0969 -1.0527 -0.4259 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7749 0.3395 -0.1924 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1696 0.4386 -0.9240 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4551 -0.3490 0.7022 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5913 1.4033 0.1149 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0875 -0.7367 -0.4488 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8124 1.5212 -0.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0137 -2.2180 -0.0056 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0923 -2.3537 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -1.8915 0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4132 -2.1132 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8995 1.7857 -0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5697 -0.0640 -1.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7730 0.3159 0.3313 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6114 -0.5458 0.9904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0021 0.3634 -2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3766 1.9471 0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2990 0.8017 1.1867 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9013 -0.1898 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6257 1.8402 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2527 0.4808 0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7736 0.1880 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -0.9061 1.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9099 -1.1793 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 0.4280 0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2353 -0.1045 1.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 2.2163 -0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9905 -0.7594 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 2.4541 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 1.6192 -1.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -3.1662 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 -3.1178 0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -2.7906 -0.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2196 -2.2392 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8220 -2.3234 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 -2.3445 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 -2.8835 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2698 2.6390 -0.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7921 1.8774 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2252 0.7555 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 -0.0018 -2.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0782 -0.9974 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0455 0.0456 -0.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8202 -0.6272 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3204 -1.3465 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4344 1.2155 -2.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -0.5526 -2.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9087 2.9005 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5268 2.0103 1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2196 0.8338 0.5918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 2.5675 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0244 -1.2734 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6250 -0.0119 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9709 -1.4143 1.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 2.1758 1.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0995 2.2207 -0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 2.3566 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.3711 -4.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1111 1.8180 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9896 0.0713 1.7003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2237 1.5573 1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8581 1.0368 -1.7706 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 62 1 0 0 0 0 3 24 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 22 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 23 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 19 45 1 0 0 0 0 20 25 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 28 1 0 0 0 0 22 51 1 0 0 0 0 23 26 1 0 0 0 0 23 52 1 0 0 0 0 23 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 60 1 0 0 0 0 27 61 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> 5283905 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 4 3 5 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 13 0.28 16 0.28 2 -0.68 24 0.28 26 0.28 29 0.06 3 -0.68 30 0.66 4 -0.68 5 -0.65 59 0.4 6 -0.57 62 0.4 66 0.4 67 0.4 70 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <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 23 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> 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> 0050A04100000001 > <PUBCHEM_MMFF94_ENERGY> 111.3775 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.378 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18187082896619640184 10554248 39 17530961410551298255 11796584 16 15068634776679210976 12236239 1 17775284946263651111 12422481 6 17894343376053225902 12596602 18 17418375779395536499 12616971 3 17240762929844152703 12633257 1 17022903480072090386 12788726 201 18129118748364208793 13140716 1 18192433193399380432 13224815 77 18271529783953748350 13533116 47 18272094838167253822 13782708 43 16878521136777872107 14787075 74 18272090483412833163 15131766 46 16228320614090291294 15142383 8 16877654664926131621 15183329 4 18409172104354242773 173720 79 18040713675605171539 17980427 23 18117268362985970980 18335252 98 15841269346144933439 20511986 3 18342444951019341927 20715895 44 18333448746521818755 21033648 29 17749387049567716301 21150785 3 15267339652286304009 21792934 111 18263636282514182585 21859007 373 17459453490891431541 22149856 69 18338818740649417907 23559900 14 18200612366494441444 24771293 8 18131068255458068881 3004659 81 17749116582080378348 335352 9 18409735045628188886 34934 24 18272934963639625366 350125 39 18335149644224433446 4072396 5 18260263062222835698 4093350 32 16916797261869213041 4340502 62 18410852161598559723 46194498 28 16343433804331710684 495365 180 17775010081204874366 5104073 3 18264497191729322129 513532 50 17846225427903170830 6004065 56 18200587116371405281 > <PUBCHEM_SHAPE_MULTIPOLES> 582.17 14.92 2.22 1.79 20.64 0.69 -0.57 -4.32 0.99 -1.14 0.39 -2.32 -0.39 0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1222.826 > <PUBCHEM_SHAPE_VOLUME> 323.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000340 (3a,7a,12a,19-Tetrahydroxy-5b-cholanoic acid)
