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Showing structure for BMDB0064027 (Phenylalanylmethionine)
7010505 -OEChem-12282205143D 40 40 0 1 0 0 0 0 0999 V2000 5.4750 0.4893 0.6493 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2708 2.2557 -1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 -2.0544 1.2497 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2200 -2.3285 -1.0168 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2745 0.5553 0.3310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4106 3.7485 0.3982 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.4422 2.2556 0.4509 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7426 1.7893 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4427 -0.1402 -0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2166 1.7066 -0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7240 0.4226 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9451 0.2955 -0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -0.2061 -0.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2770 -1.6562 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4504 -0.5166 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6213 -0.2361 0.9605 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6372 -1.8965 -1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8078 -1.6161 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3157 -2.4463 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7116 -0.4216 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4180 1.9958 1.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6032 2.2934 0.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7604 2.0892 -1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4980 0.0428 -1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 1.5105 0.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6999 0.2557 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1806 0.1944 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 4.1596 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 4.0971 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5589 4.1192 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9886 -1.2883 0.0397 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0210 -0.0156 -1.2000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9237 -0.1002 -1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0056 0.4022 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2535 -2.5428 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3353 -2.0445 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4603 -3.5208 0.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7106 -0.1292 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6202 -0.1898 -1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5953 -1.4975 -0.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 10 2 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 24 1 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 M CHG 2 3 -1 6 1 M END > <PUBCHEM_COMPOUND_CID> 7010505 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 233 117 40 285 208 82 251 312 103 435 113 324 417 355 328 127 114 418 368 299 318 15 228 349 264 155 107 396 273 177 339 407 436 460 171 183 29 433 223 306 182 371 424 87 408 294 222 282 106 231 410 229 239 18 149 347 3 364 83 455 331 199 249 392 204 404 277 68 141 254 358 405 308 216 55 451 134 70 429 248 376 439 241 400 345 413 362 271 346 154 210 395 359 60 448 174 422 101 20 109 381 453 313 41 104 298 259 304 393 184 432 292 213 394 153 445 258 144 235 270 224 110 128 54 145 218 261 185 217 26 279 314 176 450 278 266 4 143 34 267 419 227 163 363 242 168 91 191 250 309 170 81 430 23 399 207 214 9 336 323 434 428 202 272 76 426 447 92 369 14 361 341 463 327 379 137 201 388 383 326 24 162 119 461 335 334 138 311 295 30 165 116 172 403 160 105 56 332 86 274 129 126 456 232 152 360 59 291 33 226 357 262 269 375 302 98 458 303 348 124 17 366 209 115 387 263 281 330 431 310 315 265 390 5 253 61 414 88 284 238 77 437 178 166 195 194 2 372 442 142 411 62 440 181 427 161 382 402 45 441 75 44 27 6 246 180 66 300 198 449 189 158 415 85 420 320 464 196 337 378 425 96 136 156 367 197 288 169 287 120 32 46 10 47 52 438 243 8 188 7 384 38 406 446 53 90 444 340 131 73 257 150 466 31 186 211 452 412 205 35 462 173 125 12 16 352 354 43 275 293 356 296 240 333 179 175 190 421 329 351 21 42 108 467 283 236 244 64 212 67 268 133 276 338 200 22 84 123 50 391 157 380 286 353 25 48 290 132 386 69 93 322 13 99 220 100 297 130 319 159 230 147 289 256 80 457 423 151 365 135 245 94 206 95 344 252 58 187 72 343 57 377 122 373 39 389 37 350 370 192 111 28 36 321 454 255 385 307 221 374 63 79 325 459 305 237 409 65 148 164 219 121 401 97 398 203 443 78 397 215 260 139 19 11 118 167 234 416 51 146 247 89 280 225 140 74 317 301 193 71 342 112 102 316 49 465 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.46 10 0.57 12 -0.14 13 0.23 14 0.91 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.23 27 0.37 28 0.45 29 0.45 3 -0.9 30 0.45 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.9 5 -0.73 6 -0.85 7 0.56 8 0.14 9 0.19 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 14 anion 6 12 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <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> 2 > <PUBCHEM_CONFORMER_ID> 006AF8C900000001 > <PUBCHEM_MMFF94_ENERGY> 40.6019 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.724 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17916286282433177049 10616163 171 18411418384327668574 11370993 144 17274554130505902584 121448 382 17748832886516061066 12553582 1 18410846694611685227 12788726 201 18198045998860184441 12839892 36 18264190453765876386 13140716 1 18339927133615979337 14081887 123 18341599395953467024 14178342 30 18336836277343872580 14787075 74 18116715308188728290 17349148 13 17749112201498559898 18927931 339 18411984659007900310 21236236 1 18411700976665724328 23402539 116 18333729130877607530 23557571 272 18410578370365950934 23559900 14 18340475729767780328 34934 24 18262514789175317505 474229 33 18411136957197062842 59755656 215 18270683057042536838 > <PUBCHEM_SHAPE_MULTIPOLES> 387.87 10.22 3.18 1.06 18.41 1.65 -0.03 -3.18 1.09 -2.83 -0.06 -0.42 -0.24 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 767.639 > <PUBCHEM_SHAPE_VOLUME> 231.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064027 (Phenylalanylmethionine)
