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Showing structure for BMDB0064073 (Threonylglutamine)
7016084 -OEChem-12282219023D 34 33 0 1 0 0 0 0 0999 V2000 3.8207 0.7968 -0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 -0.6786 -1.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0378 2.7666 0.6361 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.1206 2.7702 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1175 -1.6604 -0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4108 0.2763 -0.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -2.0345 -0.6389 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.1393 -1.6673 1.6306 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3698 -1.1222 0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2058 -0.0469 0.8520 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6755 0.9741 -0.7261 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9144 0.0785 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3262 -0.4996 -0.7736 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4615 -0.3465 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2857 -0.6242 1.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9534 2.3023 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6469 -1.2847 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8576 -1.7596 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5636 0.5923 1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 1.2402 -1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 -0.8180 -1.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 0.5939 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4625 0.3174 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8350 -1.5153 -1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8827 -2.5743 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7002 -2.7170 -1.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6895 -0.8692 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7833 0.5230 1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0741 -1.1245 1.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7801 0.1844 2.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8642 -1.3268 2.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1179 1.2952 -0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7336 -1.3431 2.5028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9337 -2.2944 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 16 1 0 0 0 0 4 16 2 0 0 0 0 5 17 2 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 10 15 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 14 1 0 0 0 0 12 21 1 0 0 0 0 12 22 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > <PUBCHEM_COMPOUND_CID> 7016084 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 414 232 235 361 383 187 394 318 397 32 239 400 424 363 151 422 36 228 336 144 314 38 313 352 372 242 327 161 384 178 29 380 303 221 379 406 362 190 377 423 172 290 371 82 93 354 240 198 417 152 14 401 64 167 217 237 70 415 413 225 403 259 208 419 357 389 256 289 304 216 238 279 230 30 375 139 89 117 272 334 145 234 319 125 356 4 320 134 126 249 421 180 147 6 267 298 391 63 137 212 359 416 386 395 323 209 285 337 197 329 404 358 275 355 393 218 25 253 284 226 307 248 129 351 420 333 200 18 408 181 264 266 326 425 381 350 407 402 194 123 87 311 412 188 324 426 103 255 388 364 121 343 328 39 104 293 299 73 367 286 260 257 353 107 340 136 16 132 245 69 330 58 158 409 252 156 321 185 149 176 174 281 11 85 171 294 148 12 315 396 231 310 57 385 283 317 306 251 189 162 312 360 34 271 48 170 254 282 295 95 288 322 382 168 308 183 159 332 55 247 370 90 201 74 56 297 59 131 405 387 80 21 42 109 101 222 227 291 160 33 196 345 344 325 398 199 270 106 369 349 210 302 50 202 68 37 305 215 399 374 41 186 143 112 268 28 83 378 214 98 195 157 219 122 274 2 233 316 263 163 110 211 341 246 75 127 220 276 300 3 269 22 265 115 35 154 262 261 368 124 88 133 46 205 258 193 9 339 60 207 301 243 111 338 213 94 206 177 135 376 309 24 244 49 128 31 44 99 72 182 65 86 335 7 392 204 100 165 331 250 116 223 153 20 169 108 184 191 130 23 296 224 13 192 140 61 92 342 273 79 347 365 102 113 78 278 119 348 366 179 164 71 411 47 76 52 373 166 292 390 203 84 118 241 280 236 346 287 229 54 15 66 81 114 43 10 27 410 97 155 142 62 138 77 5 175 418 40 120 91 277 427 45 26 173 67 146 105 141 150 53 8 17 19 96 51 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 0.28 11 0.19 13 0.57 14 0.06 16 0.91 17 0.57 2 -0.57 23 0.37 24 0.45 25 0.45 26 0.45 3 -0.9 32 0.4 33 0.37 34 0.37 4 -0.9 5 -0.57 6 -0.73 7 -0.85 8 -0.8 9 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 7 donor 1 8 donor 3 3 4 16 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 4 > <PUBCHEM_CONFORMER_ID> 006B0E9400000001 > <PUBCHEM_MMFF94_ENERGY> 25.8984 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.88 > <PUBCHEM_SHAPE_FINGERPRINT> 10610426 29 17603576465357593375 11132069 177 17703497878819184542 12363563 72 18335145327613723275 12500047 106 17831017923148646084 12553582 1 18339376261268785047 12824470 246 17603583023846449057 13083527 12 18268419308144764437 13296908 3 18341612568781719862 13544653 18 18334856142927856719 14022349 108 18055626476098314921 14178342 30 18044090155581581954 14252887 29 18272382995933715999 14787075 74 18043529619505165466 17834072 14 18260823813168949055 18222031 100 18201716318485476583 18380122 1 17988925535375446534 20097449 115 18336837493257187929 20626108 58 17023457680887206651 20671657 53 16877942762900759359 20871998 22 18342187673682265493 21069387 34 16153423922448113498 21756936 100 14188996943413084906 23419403 2 17972849678924376213 23532345 11 18263924336937620204 23557571 272 18271251512521669156 23559900 14 18195242218323163086 2748010 2 17987798475890971556 3086196 2 18335130960525826113 57672749 33 18056475290796175361 5902787 121 18262243342899705235 6049 1 17773325538922274614 7615 1 17313399884900057924 81228 2 18194701280066674981 9709674 26 18055630607856568031 9882013 296 18060138768733873178 > <PUBCHEM_SHAPE_MULTIPOLES> 305.56 7.89 2.52 1.37 0.68 1.79 0.02 -5.1 2.91 -1.79 0.32 0.48 -0.5 0.6 > <PUBCHEM_SHAPE_SELFOVERLAP> 595.043 > <PUBCHEM_SHAPE_VOLUME> 182.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064073 (Threonylglutamine)
