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Showing structure for BMDB0000391 (7-Ketodeoxycholic acid)
188292 -OEChem-10221911413D 67 70 0 1 0 0 0 0 0999 V2000 0.2977 -1.8107 1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9964 2.8612 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7798 -1.2178 2.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3776 -1.1625 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4179 0.8952 -0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0642 -0.0211 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0690 1.0394 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9166 -0.3586 -0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2492 1.0516 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2916 -0.4024 -1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2674 0.2854 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4387 -1.4228 -0.0755 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9343 -1.5009 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 2.3160 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2420 0.7166 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3242 1.8292 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2499 2.0711 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0135 -1.7735 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5885 2.1034 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 0.1951 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5964 -0.3506 0.3285 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7715 0.4036 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0795 -0.1880 -2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4968 -2.0678 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4283 -0.9694 0.8886 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6976 0.0865 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4509 -1.8748 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0569 -0.5635 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6157 -0.1700 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1795 0.8136 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1514 -0.5254 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0469 1.3427 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0167 -0.0366 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 -2.1984 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3871 -2.4630 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 -1.5095 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5437 3.0336 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9256 2.8225 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1234 0.7706 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0514 2.2331 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 2.1894 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 -2.5945 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8907 -1.7886 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2330 2.8390 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4266 2.4599 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9772 1.1401 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1064 -0.6035 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5817 0.2008 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -0.0062 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9729 0.4753 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5036 1.1667 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 0.7383 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5159 -1.0127 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0420 -0.1413 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0267 -3.0283 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6511 -2.1915 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3524 -0.9798 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3796 -1.2554 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8214 1.1754 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3924 -0.1674 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9223 -2.2763 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9652 -2.1891 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4135 -2.3876 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7730 -0.2056 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 -1.6503 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3885 -0.5129 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7400 -0.9156 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 58 1 0 0 0 0 2 17 2 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 67 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 9 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 10 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 16 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 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 15 22 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 24 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 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 188292 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.28 17 0.45 19 0.06 2 -0.57 25 0.28 28 0.06 29 0.66 3 -0.68 4 -0.65 5 -0.57 58 0.4 66 0.4 67 0.5 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 29 anion 5 6 7 11 14 16 rings 6 10 15 18 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 15 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0002DF8400000001 > <PUBCHEM_MMFF94_ENERGY> 99.6658 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.159 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18131077039461968256 11089746 13 10087640386157374282 12166972 35 17894916260788743076 12236239 1 17894911807017978156 12422481 6 17704076200291759645 12596602 18 17676485030098522656 12633257 1 17060336362066536593 12788726 201 17916019062969646560 13009979 54 18260272957701561061 13140716 1 18197212766224201803 13224815 77 18335135432161716277 13782708 43 17313095346350082818 14787075 74 18333447638784214576 14856354 85 18339928207231255047 14955137 171 18060421339312567944 15183329 4 17418371373022892958 15209289 33 18335415772918998675 15537594 2 18201715146144267886 15685185 35 17463707729672655036 17349148 13 17894631452447424568 18608769 82 18335706082517259074 18927931 339 18412539920985582191 21150785 3 15719395057647925722 21267235 1 18413106195285946895 21796203 349 18050600548872019345 21859007 373 12390698315264118154 22182313 1 17845661339102973141 23402539 116 18201707462183719412 23522609 53 18196680529545666584 23559900 14 18200014253301447920 23569943 247 17702665424396495678 2838139 119 11815900041806702667 335352 9 18341324531728198277 3383291 50 18335977653774399082 350125 39 18410012147684633056 392239 28 18409454717381203803 5104073 3 18269827624021710826 59755656 215 18272082756418521014 9896288 288 18201167538262200305 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 14.68 2.35 1.57 18.44 0.8 -0.32 -4.61 1.61 -1.58 0.39 -1.32 -0.32 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1196.238 > <PUBCHEM_SHAPE_VOLUME> 315.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000391 (7-Ketodeoxycholic acid)
