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Showing structure for BMDB0000460 (7-Hydroxy-3-oxocholanoic acid)
53477692 -OEChem-03232313213D 66 69 0 1 0 0 0 0 0999 V2000 1.1928 3.1833 0.7090 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0748 -0.1448 -1.6525 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 0.6990 -2.2812 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5154 0.6948 -0.0457 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1274 -0.5960 0.6299 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4317 0.6866 0.1170 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0616 0.7516 0.4916 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7768 -0.4982 -0.1267 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3268 -0.5027 0.1559 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5672 -0.3204 0.1312 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4492 -1.8020 -0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0627 -1.8245 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3802 1.7989 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9086 0.8373 -0.3974 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7296 2.0582 0.0169 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7834 1.1755 0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2430 2.0613 0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 -1.6598 -0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0924 -0.7585 2.1704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 -1.2094 0.6947 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6106 -0.6820 1.6677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4327 0.9297 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 -1.6267 -0.5635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0825 -0.2666 -0.9348 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0692 -0.5844 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6408 -2.5772 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4372 -0.2483 -0.8959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 0.4254 -0.9912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 0.6828 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1383 0.7289 1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 -0.4061 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -0.4082 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6100 -1.7832 -1.1169 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8609 -2.7457 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2294 -2.0645 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4882 -2.6531 -0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 2.1066 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 2.6858 -0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 0.8698 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 2.2023 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3529 1.6873 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2990 1.3371 1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6600 2.9791 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4702 2.1269 1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -1.6150 -1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6890 -2.6336 -0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -1.7288 2.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0773 -0.7220 2.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6654 0.0168 2.6885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5368 -1.3736 1.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2933 -1.6704 2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6752 -0.5999 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0965 0.0609 2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7886 1.8328 -0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7682 0.9860 0.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9100 -1.8797 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -2.3680 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8152 -1.2843 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1635 0.3080 1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6058 3.9820 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8515 -3.2119 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5765 -3.1211 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 -2.4983 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7138 0.4183 -1.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4950 -1.1691 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9924 1.1333 -2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 60 1 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 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 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477692 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 4 20 15 22 21 16 10 11 23 5 19 6 13 9 8 2 14 3 12 7 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 15 0.28 2 -0.57 22 0.06 23 0.06 24 0.45 27 0.06 28 0.66 3 -0.65 4 -0.57 60 0.4 66 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 13 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 14 15 17 rings 6 9 14 18 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0330013C00000001 > <PUBCHEM_MMFF94_ENERGY> 94.6007 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.968 > <PUBCHEM_SHAPE_FINGERPRINT> 10693767 8 18130219359461765606 10763959 59 18113620122442349565 10835480 77 18339076115573580584 10906281 52 18341342102528927283 11578080 2 17096637700356305503 11796584 16 18187081788518168835 12011746 2 18408326596601494796 12236239 1 17275110534855402816 12788726 201 18335984177212017033 12838862 33 18340476847118094824 13533116 47 17632579366391052328 13540713 4 18120659290335274147 13782708 43 15626230108330919668 14294032 229 17558565608150777169 14931854 50 18261967275677217102 15183329 4 18410851050040826141 15196674 1 18339928232873990218 17349148 13 17489318502591161490 18222031 100 18273493468581366474 18335252 114 18412535501754521485 18681886 176 18202278134499115851 19377110 9 11097849692737103879 200 152 17988929976440241331 20028762 73 17917990564148021646 21033648 29 17822569524755956976 21236236 1 18271531897109722497 21267235 1 18340782514817447994 21279426 13 18409729599255884935 21424621 283 16298382419110698821 21637258 2 15841548574542407519 21792934 111 18339912745997283752 221357 26 18411981343071822404 2215653 11 18413670214232479247 22393880 68 18335133254334170603 23559900 14 18340766052197311593 23576562 1 18263362667364372031 249057 3 18413388756915848247 29717793 49 18060422412737581828 3004659 81 18335700559025389552 3009799 131 18409166606036312103 335352 9 18412266147006545967 350125 39 18409453582919136297 3633792 109 18131071536823138696 4073 2 18041284386332810730 484989 97 18337679740517867635 5104073 3 18342463629858155666 57527295 17 17822004363221985371 59755656 215 18408039593875358303 59755656 520 16950279637498690635 633830 44 17604702408652043219 9709674 26 18264777747139977722 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 16.69 2.33 1.32 12.04 0.53 -0.01 -0.21 9.23 -0.7 -0.26 0.57 -0.08 0.9 > <PUBCHEM_SHAPE_SELFOVERLAP> 1162.029 > <PUBCHEM_SHAPE_VOLUME> 309.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000460 (7-Hydroxy-3-oxocholanoic acid)
