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Showing structure for BMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)
11954205 -OEChem-03232313373D 79 82 0 1 0 0 0 0 0999 V2000 3.5611 3.4152 -0.2433 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1866 1.8266 -0.1869 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4968 -0.6221 -2.9419 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7633 3.9506 -1.5616 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9597 4.0452 0.9172 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 3.5567 -0.4944 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3327 1.3810 0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8334 -0.3628 -1.8006 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.6581 0.7334 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6267 -0.5074 0.5117 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8764 0.2644 0.4827 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2744 -0.0845 1.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1024 -0.9286 0.5231 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8681 -1.2395 0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3086 -1.6579 0.6244 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3767 -0.2217 -0.0009 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2389 -0.3991 0.6278 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4547 -2.0162 -0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8802 -2.4315 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2060 1.1414 1.0616 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0947 1.3915 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 1.1422 0.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 0.7700 1.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9513 -2.7515 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3323 -1.5148 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 -0.9708 0.1674 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6401 0.0550 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2648 -2.2642 2.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3083 -2.2708 -1.6791 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2488 -1.0755 -1.6153 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9207 -0.0440 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8088 -2.0681 -0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2449 -0.7723 0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4356 0.1717 0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9148 0.1468 0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5672 0.2118 -0.8193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 0.5644 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1749 -0.4361 2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9675 -0.8349 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2415 -0.0005 -1.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1779 -0.6777 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -1.6696 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -2.9256 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2438 -3.1278 -0.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8328 -2.9971 0.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8183 1.8104 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1894 1.3520 2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4370 2.3784 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7255 1.9420 0.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9758 1.1443 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3026 1.6403 1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6573 0.4964 2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8774 -3.1069 0.1949 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3079 -3.6351 -0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9502 -2.4187 1.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8290 -0.8083 2.6107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5987 -1.8129 2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7413 -1.4482 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3622 0.8792 -0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 0.4619 -1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8018 -1.6021 2.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7168 -3.2118 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2776 -2.4781 2.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 -3.0827 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4057 -2.0190 -2.2487 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 -1.3817 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8622 0.7513 0.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9434 0.4544 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7383 -2.6352 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7753 -1.6497 -1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0305 -2.8208 -0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0978 0.1401 -2.8835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4325 -1.5121 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2281 -1.2892 1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8717 4.9104 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6067 -1.5154 0.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5580 -0.4301 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7926 1.1666 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2791 -0.3079 -2.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 2 20 1 0 0 0 0 3 30 1 0 0 0 0 3 72 1 0 0 0 0 4 75 1 0 0 0 0 7 34 2 0 0 0 0 8 36 1 0 0 0 0 8 79 1 0 0 0 0 9 36 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 76 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 21 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 38 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 13 25 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 15 28 1 0 0 0 0 16 22 1 0 0 0 0 16 26 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 41 1 0 0 0 0 18 19 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 23 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 29 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 31 33 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 33 34 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 35 36 1 0 0 0 0 35 77 1 0 0 0 0 35 78 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11954205 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 10 6 9 4 7 2 3 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 1.67 10 -0.73 2 -0.46 20 0.28 3 -0.68 30 0.28 33 0.06 34 0.57 35 0.36 36 0.66 4 -0.68 5 -0.65 6 -0.65 7 -0.57 72 0.4 75 0.5 76 0.37 79 0.5 8 -0.65 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 donor 1 3 acceptor 1 3 donor 1 32 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 8 9 36 anion 4 1 4 5 6 anion 5 11 13 16 21 22 rings 6 11 12 13 14 18 19 rings 6 12 14 15 17 20 23 rings 6 15 17 24 27 29 30 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00B6681D00000001 > <PUBCHEM_MMFF94_ENERGY> 108.4736 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.44 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18121778332061053442 10554248 39 18343293799981657983 10675989 125 18197495336592465384 10677351 14 18334859455429446839 10816530 90 18335702762697001212 11181472 205 16516521076775902181 11386260 185 18411136965566133837 11408170 132 18335700499819390629 11607047 74 16988272192671393680 13692114 37 9583227324024998036 14117953 113 18273502268853383086 14251764 18 18201717328694406043 14537116 161 18410015412091627214 14747281 78 17095812126581298572 15183329 4 18202001015368309987 15328684 2 13407339735277112565 15336146 87 17967531247140020837 15347590 135 11025795440052279998 15439362 3 18047197634058288228 15840311 113 18408040732648470293 16090146 7 17489323995950090547 16120349 18 18408879651604458813 16728433 281 17388244651839171021 18335252 114 18342175583492232645 19301679 30 11239732854517515403 22149856 69 14056987288396441789 23559900 14 18201720682742175706 249057 25 17917720084999245177 249057 3 18273215300339590238 255183 451 17914342277609999534 3004659 81 18272652341880357634 335352 9 18273216387019018118 4073 2 18042125517677245611 54076057 255 18041290932580030836 9831232 110 18412831291351522391 9937071 3 11671778305034367989 > <PUBCHEM_SHAPE_MULTIPOLES> 692.78 24.45 3.5 1.65 80.16 3.77 0.46 0.23 10.33 -7.49 0.52 -2.19 -0.38 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1430.105 > <PUBCHEM_SHAPE_VOLUME> 400.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002496 (N-[(3a,5b,7a)-3-hydroxy-24-oxo-7-(sulfooxy)cholan-24-yl]-Glycine)
