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Showing structure for CHEM045850: Cimetidine sulfoxide/hydroxy
62949 -OEChem-09292112513D 34 34 0 1 0 0 0 0 0999 V2000 0.6061 0.5219 -0.5377 S 0 0 1 0 0 0 0 0 0 0 0 0 1.1831 0.9223 -1.8601 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 -0.9760 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4571 0.4988 -0.7628 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9971 -1.1948 1.3251 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9438 -1.1320 0.2016 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7865 1.0926 1.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1464 -2.7702 -1.5143 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8348 0.8997 0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5612 1.8248 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0016 -0.0220 0.6310 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8095 1.7827 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1407 0.1480 -0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6181 1.2167 -0.9896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 -1.7524 1.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4030 0.2105 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7822 0.7363 2.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5130 -2.0070 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3611 0.7867 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1507 1.9424 0.6279 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0632 2.7941 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8140 1.6721 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5466 1.9257 -1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4877 2.6009 -0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 -0.2112 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7870 -1.1966 -0.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2992 2.2003 -0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7112 1.2275 -1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 1.0772 -1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5097 -2.7045 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6382 -1.3869 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7354 0.4597 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 1.6056 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4303 -0.0715 2.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 25 1 0 0 0 0 5 11 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 31 1 0 0 0 0 7 16 2 0 0 0 0 7 17 1 0 0 0 0 8 18 3 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 62949 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 193 37 234 49 241 124 281 244 295 242 199 302 40 179 125 65 273 50 187 62 170 71 56 41 2 176 260 154 123 160 98 248 73 200 15 77 1 266 20 140 147 165 249 43 216 254 150 44 269 133 275 237 38 113 247 89 280 307 138 146 69 105 313 118 231 90 218 60 286 5 103 284 169 78 122 315 42 297 240 259 52 9 120 196 173 301 290 171 298 201 92 96 162 82 72 58 250 7 126 294 221 255 17 8 289 63 223 277 25 168 142 158 66 191 243 14 57 214 93 217 239 143 80 48 224 127 54 174 251 189 121 21 132 226 59 293 238 194 100 83 95 145 29 136 186 268 258 270 285 263 67 130 207 129 296 101 91 87 53 141 68 276 159 177 222 22 180 261 178 97 300 157 27 182 151 257 229 137 183 18 111 228 210 203 12 79 161 262 306 208 102 256 188 204 64 181 139 86 252 265 314 318 35 31 164 84 303 81 23 184 175 19 24 47 33 319 167 36 46 236 128 134 112 225 283 88 311 282 166 107 119 117 135 245 106 115 212 299 192 304 172 309 209 308 75 198 51 312 55 305 235 45 70 4 163 10 108 34 185 30 153 264 28 110 156 144 148 11 288 213 195 230 114 94 149 219 292 85 317 271 278 16 190 215 287 13 6 211 26 116 253 310 155 61 227 76 202 104 232 316 246 291 152 39 99 233 206 274 205 220 131 267 279 32 109 74 272 197 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 0.11 10 0.19 11 0.05 12 0.37 13 -0.33 14 0.18 15 0.04 16 0.55 17 0.25 18 0.62 2 -0.5 25 0.4 26 0.27 3 0.03 30 0.15 31 0.4 4 -0.82 5 -0.57 6 -0.51 7 -0.7 8 -0.56 9 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 donor 1 4 donor 1 6 donor 1 8 acceptor 3 3 5 15 cation 4 4 6 7 16 cation 5 3 5 11 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0000F5E500000003 > <PUBCHEM_MMFF94_ENERGY> 29.6777 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.627 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17203604861595813793 11046707 91 18412257367871781871 11089746 13 13182736975215373992 11552529 35 17845926446202210223 12616971 3 18187645791233981802 12633257 1 18060703875119586657 12670546 177 13840564955043523498 13103583 49 18130793338816635193 13167823 11 18333449820348071232 13544653 18 17967250901174952412 14178342 30 17988373624010338799 15537594 2 18334305270184978050 18915474 69 18333726948918098854 20261772 1 18408888416725576235 20281475 54 18411414020799346304 20621476 51 18270380772253750270 212916 134 17703241603075067257 23402539 116 16298943135812988408 23503958 8 18130219458467045891 235170 7 14851602163461419171 23598288 3 17749962068268963573 3268164 11 12685094782831586297 351380 3 18187085039781797650 602551 16 18060420248290465990 633830 44 16845285038773915636 > <PUBCHEM_SHAPE_MULTIPOLES> 338.53 11.49 2.23 1.55 1.67 1.15 -0.16 3.21 -2.78 -1.27 0.68 -1.1 0.07 -2.4 > <PUBCHEM_SHAPE_SELFOVERLAP> 662.827 > <PUBCHEM_SHAPE_VOLUME> 204.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045850: Cimetidine sulfoxide/hydroxy
