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Showing structure for BMDB0002581 (Taurocholic acid 3-sulfate)
53477754 -OEChem-03232314183D 84 87 0 1 0 0 0 0 0999 V2000 -7.9510 -1.3100 1.4123 S 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 -2.1052 0.2053 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -0.7450 1.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8031 2.4299 0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3760 -1.6695 1.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2838 -1.9968 2.8542 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0488 0.1280 1.5802 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7488 -1.9819 0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8708 1.2049 -1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5776 -3.2385 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6595 -2.5292 0.6512 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0083 -1.7203 1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2951 0.5379 0.4209 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3961 1.1512 -0.2927 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9059 1.9926 -0.2344 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0630 1.4383 -1.1074 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3326 -0.0785 -0.8901 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4736 -0.6253 -1.8425 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2148 1.8077 0.8531 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1182 -0.3680 -0.1172 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7615 0.2447 -1.6752 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0116 -0.8784 -1.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1671 2.1832 1.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 2.2983 -1.0247 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1963 2.1006 1.9595 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4785 1.7442 -1.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8382 -2.1119 -1.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1204 1.3752 -1.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4339 1.0403 1.3486 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.4861 -0.0102 -0.3367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0327 -0.5935 -3.3321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -2.3294 -0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 -1.4867 -0.1190 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5914 1.1768 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 1.5279 2.7467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9578 0.8060 0.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0644 0.8775 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5208 0.5303 -0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7853 -0.8173 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6766 2.9953 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7171 1.5462 -2.1430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6726 -0.2006 0.1455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 2.7986 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0280 -0.9224 -0.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4727 -0.0514 -2.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -1.9292 -0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6586 -0.8479 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8266 1.4057 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 3.1518 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1053 3.3119 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4264 3.0373 2.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 1.3085 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3994 2.3111 -1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2281 1.9116 -2.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5123 -2.4768 -2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9560 -2.7574 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9111 0.6457 -1.8214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 2.3794 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4325 1.2724 -2.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2155 -0.0267 1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4123 0.5750 -0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 0.3432 0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6813 0.3888 -3.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8668 -0.8651 -3.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2315 -1.3131 -3.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -3.3891 -0.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8629 -2.1027 0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5065 -1.8322 -0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -1.7127 1.2539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6453 2.1998 -0.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4130 0.5122 -0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5723 3.0245 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 2.5918 2.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6838 0.9717 3.1389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0460 1.3713 3.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2423 1.5006 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9345 -0.2110 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3486 0.2753 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2103 -1.8828 3.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4604 1.3029 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3285 0.8046 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9726 -1.1081 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7167 -0.7644 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5042 -3.0880 -1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 2 0 0 0 0 1 8 2 0 0 0 0 2 10 1 0 0 0 0 2 11 2 0 0 0 0 2 12 2 0 0 0 0 2 39 1 0 0 0 0 3 20 1 0 0 0 0 3 69 1 0 0 0 0 4 24 1 0 0 0 0 4 72 1 0 0 0 0 5 33 1 0 0 0 0 6 79 1 0 0 0 0 9 37 2 0 0 0 0 10 84 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 78 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 20 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 40 1 0 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 17 42 1 0 0 0 0 18 21 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 29 1 0 0 0 0 19 43 1 0 0 0 0 20 22 1 0 0 0 0 20 44 1 0 0 0 0 21 26 1 0 0 0 0 21 30 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 32 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 33 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 36 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 35 75 1 0 0 0 0 36 37 1 0 0 0 0 36 76 1 0 0 0 0 36 77 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 38 81 1 0 0 0 0 39 82 1 0 0 0 0 39 83 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477754 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 231 68 176 39 34 173 226 79 48 112 58 188 127 215 31 193 136 66 223 99 74 94 232 23 225 147 86 183 148 152 110 17 217 129 195 84 177 63 45 218 43 114 146 120 16 133 42 144 210 122 91 216 159 109 166 13 38 111 153 28 190 14 211 71 154 206 134 54 22 221 165 236 97 116 233 65 130 162 98 172 102 234 119 196 25 149 5 52 27 155 187 61 157 88 118 106 230 192 75 202 100 81 47 57 205 156 189 161 72 78 64 107 96 15 213 201 198 73 126 18 139 174 55 121 35 151 209 222 115 175 168 32 164 150 53 89 37 101 227 69 194 179 128 105 181 29 219 44 93 76 132 160 92 21 229 60 20 228 87 199 59 135 186 90 82 26 238 182 184 163 208 242 24 220 51 95 104 169 117 191 180 46 41 241 212 8 178 108 56 50 240 197 171 137 131 11 141 235 80 85 237 19 83 125 224 185 67 70 40 36 30 6 113 9 207 123 167 49 203 158 200 170 62 214 103 145 7 3 239 124 142 33 138 77 10 12 143 204 140 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.67 10 -0.68 11 -0.65 12 -0.65 13 -0.73 2 1.38 20 0.28 24 0.28 3 -0.68 33 0.28 36 0.06 37 0.57 38 0.3 39 0.11 4 -0.68 5 -0.46 6 -0.68 69 0.4 7 -0.65 72 0.4 78 0.37 79 0.5 8 -0.65 84 0.5 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 donor 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 6 7 8 anion 4 2 10 11 12 anion 5 14 15 19 23 25 rings 6 14 15 16 17 20 22 rings 6 16 17 18 21 24 26 rings 6 18 21 27 30 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 39 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0330017A00000001 > <PUBCHEM_MMFF94_ENERGY> 115.4451 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.744 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 18410858797545000704 10677351 27 18336256852106777650 11135926 11 17704067369928729134 11374522 79 18343305834749708758 11456790 92 17132117961057598514 11621639 254 12251898218538587451 12082328 90 18259700086753175852 12633257 1 18119809360507372675 13782708 43 18059280046791302620 13911987 19 14201390565319303748 14400156 162 18410863165933078683 14444916 359 18413110580158107527 14856354 85 18040711507063548511 15064986 96 16629701642612125159 15183329 4 17988915674610745132 15419008 145 17275113821222816409 15461852 350 14129059218470870234 15510800 12 17632583717767878102 15684393 108 18336830883750913060 16992752 21 15574708115326309663 20105231 36 18334294296929087579 2026 5 18338513016588981906 20982279 24 18337686234724976426 21792961 116 18411975837050271741 23559900 14 17987779934913332528 23569943 247 17917421017441493974 24771293 8 11530754882255352734 25269216 80 17313105241395426658 3383291 50 17489580157148603862 439807 62 18342458149880928550 4516262 110 8646764505331129328 4756326 101 11959742525424199883 5381727 24 16343706569636900231 54039377 194 18040720298845700915 5470011 282 18333448768893766444 54728670 133 16486419776274763097 57035037 87 11527948950119025170 9896288 288 18338518539631795841 999808 66 18412824707007570493 > <PUBCHEM_SHAPE_MULTIPOLES> 746.63 29.05 2.97 2.32 50.76 0.71 -0.06 26.14 -9.45 1.45 -0.5 -3.72 0.01 1.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1526.278 > <PUBCHEM_SHAPE_VOLUME> 433.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002581 (Taurocholic acid 3-sulfate)
