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Showing structure for BMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)
53477751 -OEChem-03232313423D 98102 0 1 0 0 0 0 0999 V2000 7.5826 4.0906 -1.1685 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 0.7018 -0.0047 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4349 1.0392 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7482 1.8631 2.5142 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6054 -0.2175 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9993 3.7588 2.4069 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2908 2.4987 1.1391 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8673 1.4053 -1.2593 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0247 1.3144 -2.5981 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1111 4.5415 -2.6443 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4354 3.2162 -1.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5292 5.2622 -0.3136 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7265 1.8719 0.9974 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4553 -2.4700 0.4637 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8037 -1.7910 -0.7602 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4755 -2.4398 -1.1661 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5189 -2.3385 0.0359 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9296 -2.9459 -0.3136 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7517 -1.6281 0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4819 -2.2656 -1.6121 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4998 -2.3072 1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1056 -2.8855 1.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9380 -1.7220 -1.7783 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1046 -1.7851 -2.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1968 -1.4870 -0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4827 -2.3369 -2.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9648 -2.7418 0.8313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7787 -3.9713 0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 -0.8050 -1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8535 -2.1647 1.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8358 -4.4777 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3632 -1.2885 1.0553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9127 -0.6733 -0.2253 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2152 -1.5700 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5190 -1.8732 2.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -0.0508 1.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5408 0.8769 0.4791 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6732 0.4933 0.8516 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5595 2.1202 1.3685 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.9811 2.4569 1.8193 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7853 1.1974 -0.1995 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.9547 2.4569 0.6406 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9148 2.6489 0.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5348 1.3085 -1.4876 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9812 3.1136 -0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5722 -0.7454 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6557 -3.4919 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 -1.2647 0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4786 -0.6168 0.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3815 -2.8137 -1.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3923 -1.2464 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 -2.8140 2.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5408 -2.6434 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1732 -3.9773 1.3118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 -2.6563 -2.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7908 -0.9109 -2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1613 -0.6982 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5661 -1.9554 -3.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6139 -0.4989 -1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -2.2410 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8786 -1.7911 -3.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3765 -3.3779 -3.1068 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8782 -3.3048 0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6015 -3.1692 1.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5408 -4.1364 -0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 -4.5542 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1426 -4.4248 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3871 -0.4063 -2.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0652 -0.1502 -1.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9702 -3.2476 1.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5747 -5.0038 0.3862 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -4.8816 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0978 -4.7552 -1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1130 -1.2395 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5135 -0.7017 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8256 -1.2079 -0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9807 -2.0158 1.6920 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5194 -1.8728 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1330 -0.8600 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7863 -2.5831 3.3089 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4106 -1.9866 3.5480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5705 0.4658 0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 0.2357 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8490 0.0047 1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1096 2.9729 0.8464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3153 1.7655 2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1222 0.2879 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8089 3.3572 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8948 2.3703 1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 1.1026 2.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8954 3.5046 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7982 2.0467 0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6858 4.3951 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4374 1.7014 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8751 3.7278 -0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0198 2.2614 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3776 1.4809 -2.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1357 3.8264 -3.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 1 12 2 0 0 0 0 1 45 1 0 0 0 0 2 33 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 3 41 1 0 0 0 0 4 39 1 0 0 0 0 4 90 1 0 0 0 0 5 38 2 0 0 0 0 6 40 1 0 0 0 0 6 93 1 0 0 0 0 7 42 1 0 0 0 0 7 94 1 0 0 0 0 8 44 1 0 0 0 0 8 97 1 0 0 0 0 9 44 2 0 0 0 0 10 98 1 0 0 0 0 13 38 1 0 0 0 0 13 43 1 0 0 0 0 13 89 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 46 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 18 31 1 0 0 0 0 19 25 1 0 0 0 0 19 30 1 0 0 0 0 19 49 1 0 0 0 0 20 26 1 0 0 0 0 20 29 1 0 0 0 0 20 50 1 0 0 0 0 21 22 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 23 25 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 26 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 32 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 70 1 0 0 0 0 31 71 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 76 1 0 0 0 0 34 36 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 35 79 1 0 0 0 0 35 80 1 0 0 0 0 35 81 1 0 0 0 0 36 38 1 0 0 0 0 36 82 1 0 0 0 0 36 83 1 0 0 0 0 37 39 1 0 0 0 0 37 84 1 0 0 0 0 39 40 1 0 0 0 0 39 85 1 0 0 0 0 40 42 1 0 0 0 0 40 86 1 0 0 0 0 41 42 1 0 0 0 0 41 44 1 0 0 0 0 41 87 1 0 0 0 0 42 88 1 0 0 0 0 43 45 1 0 0 0 0 43 91 1 0 0 0 0 43 92 1 0 0 0 0 45 95 1 0 0 0 0 45 96 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477751 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 11 24 22 43 36 8 18 40 31 33 27 37 44 19 38 29 39 25 35 26 5 42 9 17 41 32 15 30 28 34 12 21 3 23 13 16 4 20 14 10 1 7 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 1.38 10 -0.68 11 -0.65 12 -0.65 13 -0.73 2 -0.56 3 -0.56 33 0.28 36 0.06 37 0.56 38 0.57 39 0.28 4 -0.68 40 0.28 41 0.34 42 0.28 43 0.3 44 0.66 45 0.11 5 -0.57 6 -0.68 7 -0.68 8 -0.65 89 0.37 9 -0.57 90 0.4 93 0.4 94 0.4 97 0.5 98 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 23 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 2 acceptor 1 3 acceptor 1 35 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 3 8 9 44 anion 4 1 10 11 12 anion 5 14 15 19 23 25 rings 6 14 15 16 17 21 22 rings 6 16 17 18 20 24 26 rings 6 18 20 27 29 32 33 rings 6 3 37 39 40 41 42 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <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> 2 > <PUBCHEM_CONFORMER_ID> 033001770000000B > <PUBCHEM_MMFF94_ENERGY> 128.7777 > <PUBCHEM_FEATURE_SELFOVERLAP> 117.051 > <PUBCHEM_SHAPE_FINGERPRINT> 10533779 1 18339911706436584000 10677394 325 18202007628948481824 11374522 155 18411140208561782833 11399510 152 15720216302950791410 11578821 258 18336543910308981052 12013929 29 18410011074976719080 12061779 8 18338237180466046084 12120059 9 12108074465204585179 13008946 267 18334864931322507630 13782708 43 11025812998068781611 14394314 77 18190179165215632828 14664723 55 18343023276992450418 15064981 194 18198896088482979887 15357212 105 18410016559291201354 15807756 48 10807943651953317637 15840311 113 18334292033750367374 16067689 134 18264214772192823236 19841028 212 11314320429327189838 2026 5 9871756797292965848 20691028 202 18339073917562486658 23569943 247 8358250459084606677 24771293 8 18200590298952649521 3711267 37 18411704305133873904 3918712 181 18342173319870245281 4112364 45 18260272927657213109 4258327 124 18343580754978311931 439807 62 8286192881451010066 4756326 101 17677038046599606277 5776283 40 17418082226765068147 > <PUBCHEM_SHAPE_MULTIPOLES> 860.38 32.2 6.41 2.49 2.97 4.65 0.32 53.95 -0.73 -8.38 0.87 0.84 0.38 -7.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 1786.372 > <PUBCHEM_SHAPE_VOLUME> 493.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002429 ((3a,5b)-24-oxo-24-[(2-sulfoethyl)amino]cholan-3-yl-b-D-Glucopyranosiduronic acid)
