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Showing structure for FDB022332 (Ursodeoxycholic acid)
13505246 -OEChem-10181911433D 68 71 0 1 0 0 0 0 0999 V2000 -1.3259 3.2867 -0.4397 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3357 -0.5632 1.1537 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7639 -0.2046 2.7428 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4777 0.4946 0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 0.8486 -0.1621 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1781 -0.3318 -0.8511 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0613 0.8724 -0.4448 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6736 -0.4740 0.0745 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2352 -0.5318 -0.1128 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6304 -0.0344 -0.4032 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8363 0.7061 0.6243 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5994 -1.6379 -0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -1.7115 -0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 2.0876 0.1984 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3199 2.0518 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 1.4968 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 2.0240 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 -1.8095 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -0.3285 -2.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -0.7953 -1.1215 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3703 0.7089 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6070 -0.5509 -1.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3516 -1.8224 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9169 -0.5681 1.2714 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1154 -0.3549 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5170 -2.3045 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2809 -0.5344 0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6174 -0.0198 1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5586 0.7285 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1999 0.9510 -1.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4937 -0.4936 1.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6692 -0.2616 0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5228 0.6466 1.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8218 -1.7257 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0089 -2.5265 -0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1462 -1.8450 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -2.6187 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4813 2.1605 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2308 2.8604 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0505 2.4568 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2330 1.7810 -1.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 1.9247 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5951 2.1832 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7119 2.8694 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4351 -1.8979 1.5769 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4976 -2.7091 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5294 0.5501 -2.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5319 -1.2106 -2.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0207 -0.3378 -2.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7314 -0.5618 -2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7405 1.5715 1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7789 0.8396 -0.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.2811 -2.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -1.4757 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -0.4950 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7742 -1.9399 -0.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6886 -2.7075 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6733 -0.5726 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8971 -0.9270 -1.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 0.6926 -0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5519 3.2242 -1.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 -2.5881 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 -2.6856 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4502 -2.8400 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 -1.3775 1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5300 0.0307 1.4770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2094 -1.5939 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6305 0.1240 3.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 61 1 0 0 0 0 2 24 1 0 0 0 0 2 65 1 0 0 0 0 3 28 1 0 0 0 0 3 68 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 15 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 22 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 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 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 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 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 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 24 58 1 0 0 0 0 25 27 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13505246 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 6 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.68 14 0.28 2 -0.68 24 0.28 27 0.06 28 0.66 3 -0.65 4 -0.57 61 0.4 65 0.4 68 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 15 16 rings 6 5 6 7 8 12 13 rings 6 7 8 9 11 14 17 rings 6 9 11 18 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00CE12DE00000003 > <PUBCHEM_MMFF94_ENERGY> 95.7349 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.043 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18342173393375033320 10693767 8 12252167585891734680 12035758 1 18273495688794576528 12166972 35 17240770617830241005 12236239 1 17386011667078988589 12403259 415 17775289314076527940 12596602 18 17894344476203359016 12838862 33 18411411784075991865 12892183 10 18341329977588311542 13140716 1 18267025148654008918 13533116 47 16588024619995833040 13540713 4 18054794983641207020 13668630 136 15213018245840209282 13685833 64 15791729711425654162 13782708 43 16660368107788196627 14028597 1 17749387027201466840 14251764 18 18113902693131222150 14341114 176 18271537407025015143 14790565 3 17185611645992285957 14849402 71 18266179620640533544 15131766 46 14907598148165934552 15196674 1 18339372941411714589 15788980 27 16298386851163650558 16728300 4 17751060449861502378 17349148 13 17676500431460842703 17980427 23 17417522618122408668 1813 80 17240491265126413910 20028762 73 18342463676934951783 2026 5 14852152997892153368 20567600 247 15719385136326083778 21033648 29 17703779280681107890 21130935 74 17917160398978972623 21267235 1 18338535074727786663 21637258 2 16370440060203252496 22122407 14 15410618133014032186 22182313 1 17986967257774103157 22224240 67 17418374701084594327 23402539 116 18342739632941159055 23522609 53 17242483597001780309 23559900 14 18410860975172501893 23569914 152 12544015333095837131 23576562 1 11671477016350173763 2838139 119 15123785194024480610 29717793 49 13406797731029782302 3004659 81 18114476616715412310 335352 9 18410022044307011685 3383291 50 18187087268886363739 34797466 226 15626230095736050804 350125 39 18411991272862222045 3882209 13 17408216510519313775 3886686 26 17108170319307301674 392239 28 18409456903139547761 4093350 32 16343714196796912036 4340502 62 18202001023863454766 474113 269 17677033677552892107 5104073 3 18199469861933055938 5364581 5 17987223611788221592 59682541 35 18272087249033693986 59755656 215 18261968366298762543 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 16.23 2.3 1.56 9.49 0.9 0.2 -3.25 10.88 -1.27 -0.35 1.78 -0.28 0.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1157.862 > <PUBCHEM_SHAPE_VOLUME> 310.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022332 (Ursodeoxycholic acid)
