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Showing structure for BMDB0063862 (Glutaminyltyrosine)
9972600 -OEChem-12232223353D 41 41 0 1 0 0 0 0 0999 V2000 -0.6149 -0.5048 1.5202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4371 2.9838 -0.7742 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0213 4.1662 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5694 -1.9397 0.4945 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0675 -2.6330 0.2651 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 0.6901 -0.4322 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5437 -2.6455 -0.4268 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9809 0.2774 0.0510 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4626 1.8089 0.1703 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3628 -1.4423 -0.5833 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8736 1.9685 -0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8068 -1.7497 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 -0.3834 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7280 0.7369 -0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7324 -0.5324 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 3.0990 -0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5017 0.6092 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7231 -0.2423 -1.2099 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1719 -0.8356 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2916 -0.5284 1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -1.3799 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2971 -1.5230 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5221 1.6372 1.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3464 -1.1383 -1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3764 2.8302 0.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 2.2126 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 -2.1290 0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2116 -2.5528 -0.7851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3855 0.7246 -1.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7240 -0.1337 -1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3768 0.2598 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6041 -2.9851 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9228 -3.3920 -1.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 1.3774 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 -0.1406 -2.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8974 -0.6282 1.9759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5129 -2.1512 -1.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 3.8389 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9679 0.2233 0.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6290 1.1833 -0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5421 -2.5652 1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 1 0 0 0 0 2 38 1 0 0 0 0 3 16 2 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 41 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 19 1 0 0 0 0 8 39 1 0 0 0 0 8 40 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 14 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 17 20 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9972600 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 214 158 45 149 348 85 189 72 42 19 353 331 100 285 347 143 73 256 310 75 380 101 355 360 372 98 192 48 197 165 145 343 56 29 74 176 392 279 239 26 270 210 12 215 356 198 327 50 203 91 308 325 296 168 345 148 358 377 199 398 6 93 43 385 195 330 290 33 400 97 139 163 114 315 94 326 173 106 87 397 172 57 201 306 244 349 335 111 284 25 65 131 177 169 188 140 135 242 387 179 51 155 123 220 124 316 44 248 365 167 321 362 63 299 138 205 89 24 22 342 126 121 23 257 277 154 81 336 175 54 271 363 264 294 62 41 27 221 252 156 64 84 183 390 182 206 382 133 388 68 18 240 78 82 186 300 17 289 238 107 15 134 217 305 224 394 104 136 127 230 178 191 38 150 293 59 259 319 269 379 213 180 307 37 141 164 147 309 332 399 324 86 105 202 283 110 157 351 373 166 144 190 368 204 49 391 67 383 328 161 288 359 16 361 92 32 184 313 298 314 272 53 120 34 249 109 142 14 66 322 10 232 261 317 52 76 181 350 334 5 159 40 130 266 60 170 116 20 389 366 69 185 13 274 153 263 108 212 352 3 216 367 132 119 262 80 378 229 323 174 295 287 2 113 333 193 223 28 301 376 268 7 357 46 118 171 39 30 260 340 237 11 338 241 393 47 292 386 208 251 304 83 137 302 88 90 354 254 341 99 61 31 250 194 196 320 187 273 129 71 117 115 200 297 253 369 236 384 55 312 21 286 381 374 207 370 303 337 209 291 95 255 278 396 246 276 8 79 275 318 77 58 152 226 227 265 9 222 146 125 36 267 375 243 225 160 329 346 102 151 344 311 282 339 281 280 162 234 122 233 231 211 247 96 35 364 235 4 70 112 128 245 228 371 219 258 218 103 395 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.57 10 0.33 11 0.14 13 0.57 14 -0.14 15 0.06 16 0.66 17 -0.15 18 -0.15 19 0.57 2 -0.65 20 -0.15 21 -0.15 22 0.08 29 0.37 3 -0.57 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.37 4 -0.57 40 0.37 41 0.45 5 -0.53 6 -0.73 7 -0.99 8 -0.8 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 2 3 16 anion 6 14 17 18 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 00982B7800000001 > <PUBCHEM_MMFF94_ENERGY> 41.0379 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.883 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 18187364324620684069 10906281 52 18117564152762215904 11265709 11 18410573994253270644 116883 192 18411985745465977012 12422481 6 17985570887240229723 12507560 14 18342177794956843359 12553582 1 18340763857822184884 12788726 201 18336558139799077804 13004483 165 18411128126723118834 14528608 73 8646776586241040227 14866123 147 18050851009478038523 15042514 8 18266458702629038964 15420108 30 17483946448187789260 15885798 251 18410011043835580173 16752209 62 18114743724757641456 17349148 13 17702961326088400043 18785283 64 18121225543688322695 19591789 44 18410291393958088245 20626108 58 17986094425962455966 20832881 197 18333733515743902363 21279426 13 18261947467187814797 21285901 2 18343028756969586125 21421861 104 18261098717136055464 21478907 32 18337670798052539576 23419403 2 14543608117719407876 23559900 14 16629698373571786804 3004659 81 18113902667419596758 314173 41 18337677537004082502 345986 75 18042948918135431962 34934 24 18196090160799783948 5283268 108 18412547608866271948 59755656 215 18193271884817028917 6443956 14 18409731798052280804 7164475 11 18334578997526249988 79837 15 17693660320473501328 81228 2 18335709308285592112 8509985 295 18410577331331992639 8988823 20 17203320139296481002 > <PUBCHEM_SHAPE_MULTIPOLES> 408.46 10.68 3.65 0.99 9.77 3.44 -0.06 -7.97 -1.43 -0.37 0.12 -0.63 -0.09 0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 835.019 > <PUBCHEM_SHAPE_VOLUME> 234.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0063862 (Glutaminyltyrosine)
