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Showing structure for FDB001213 (Acadesine 5'-monophosphate)
200 -OEChem-09292109433D 37 38 0 1 0 0 0 0 0999 V2000 5.3967 -0.3838 0.2307 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4559 -0.8010 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2069 2.6615 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.4773 -1.7041 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9771 -0.6268 -0.5077 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6238 -1.7397 1.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0307 0.7103 1.3638 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5273 -0.0004 -0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 0.5405 0.8263 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7972 -0.1616 0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3807 -1.4049 -0.8539 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0470 1.3741 1.4028 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1783 -1.2309 -0.5829 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0937 1.3317 -0.5774 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5799 1.0497 -0.5193 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4551 0.3152 0.4174 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5972 -0.4640 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8581 -0.9926 0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 0.3321 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -1.2039 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9489 -0.4505 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3672 -0.3322 0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 1.1796 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0434 1.5587 0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4813 0.7098 1.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4772 -0.9423 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8179 -2.0848 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9417 -0.6108 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1750 2.7513 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8141 1.0225 -2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3227 -1.7752 -1.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2275 1.8659 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9345 1.7333 1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -1.8575 1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 1.0991 1.8996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7909 -1.9530 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1892 -1.1859 -0.5097 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 1 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 18 1 0 0 0 0 6 34 1 0 0 0 0 7 35 1 0 0 0 0 9 22 2 0 0 0 0 10 16 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 21 1 0 0 0 0 12 19 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 22 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 23 1 0 0 0 0 15 17 1 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 20 31 1 0 0 0 0 21 22 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 200 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 362 354 102 101 39 381 397 56 241 147 159 33 233 158 252 394 257 169 273 240 77 190 214 303 400 166 189 69 256 251 338 401 333 170 279 288 315 144 197 221 122 292 289 320 110 380 44 312 341 366 327 150 103 375 331 132 300 90 296 337 195 219 13 357 246 148 359 250 345 365 157 171 129 305 36 323 196 361 244 24 227 367 294 6 163 217 215 111 104 329 335 32 301 30 369 285 290 114 260 278 286 324 355 146 276 83 222 295 60 172 76 165 208 343 73 230 223 112 211 127 326 152 85 384 29 186 243 182 377 385 399 328 126 391 133 71 265 194 356 9 347 31 373 371 309 307 50 396 175 398 97 138 272 319 45 153 325 84 155 306 11 82 43 27 228 68 353 47 23 121 51 115 336 368 238 389 58 334 125 364 349 374 378 318 310 293 185 141 120 332 198 363 106 75 96 188 179 176 270 167 192 358 225 344 15 107 351 382 330 287 91 62 236 93 209 316 308 178 78 41 113 139 35 395 164 8 199 3 393 247 64 187 392 124 346 161 275 20 79 218 116 311 136 180 282 80 376 98 200 245 26 314 59 271 16 108 379 360 350 248 268 304 7 174 283 297 390 173 202 387 49 299 372 352 210 386 255 249 388 52 259 109 162 264 57 46 154 204 321 206 370 145 134 231 105 92 193 81 117 383 140 137 123 94 37 229 201 72 237 67 274 261 38 61 262 65 10 128 48 242 277 143 339 149 168 254 22 220 205 183 21 95 88 317 34 25 302 253 181 130 267 2 348 203 74 151 131 234 87 207 42 298 12 284 100 55 213 280 342 142 281 86 216 340 118 322 160 63 119 19 291 313 184 212 135 266 40 99 14 177 18 54 232 239 53 258 224 17 70 5 89 235 263 66 269 4 226 191 28 156 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 1.51 10 0.05 11 -0.57 12 -0.88 13 -0.8 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 -0.07 2 -0.56 20 0.04 21 0.14 22 0.72 29 0.4 3 -0.68 30 0.4 31 0.15 32 0.4 33 0.4 34 0.5 35 0.5 36 0.37 37 0.37 4 -0.68 5 -0.55 6 -0.77 7 -0.77 8 -0.7 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 12 cation 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 10 11 20 cation 4 1 6 7 8 anion 5 10 11 19 20 21 rings 5 2 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 000000C800000001 > <PUBCHEM_MMFF94_ENERGY> 9.3742 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.237 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18263946413280602694 10968037 39 18411983572207113959 11045977 3 17132109182508578354 12236239 1 18411982459810538795 12516196 113 18411134753409348088 13533116 47 18041274375634566370 13862211 1 18334010579842174746 14341114 176 17417810673178498656 17349148 13 17894917304586601516 1813 80 18041571247519926342 18222031 100 17967250884754361628 19784866 140 17313377898804064337 200 152 18113335293343619446 20612939 158 17895481426412272797 21267235 1 18411707603520907983 22079108 93 16702292460860309754 23035841 295 18413389822094338550 23175994 123 16877948225961866853 23402539 116 18060414716757385725 23536379 177 13695582244009353186 23557571 272 17275114898811447816 23559900 14 17632290207074218969 23622692 88 18273213110248647661 25147074 1 18189354427851135156 3009799 131 17313100856613528132 34797466 226 16845579755345686016 4325135 7 18409169918273716756 4340502 62 15482675684339065980 4463277 17 18335421261755321060 4990 188 11386364833852672920 5104073 3 18200039572381032427 59682541 35 18334851775637161840 633830 44 9583221826255050546 67856867 119 18199748214025677225 7495541 125 16153718655740855791 9981440 41 17258211294735515001 > <PUBCHEM_SHAPE_MULTIPOLES> 389.72 14.5 1.64 1.08 4.1 0.61 0.01 -4.6 2 0.09 -0.14 0.4 0.2 -1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 805.28 > <PUBCHEM_SHAPE_VOLUME> 226.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001213 (Acadesine 5'-monophosphate)
