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Showing structure for BMDB0064021 (Phenylalanylglutamine)
11779156 -OEChem-12282205193D 40 40 0 1 0 0 0 0 0999 V2000 0.0101 1.5487 1.8770 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5515 -2.3584 -0.7043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0547 -3.0098 0.8554 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 0.7669 0.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 0.1633 0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6338 3.3258 -0.3541 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5303 0.3201 -1.8532 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4322 -0.6753 0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1113 1.9469 -0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8558 -0.1088 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5417 1.9318 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1549 1.2241 0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4856 -0.1709 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2775 0.6489 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 -2.1194 0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2000 -0.4083 0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 0.5538 -1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 0.3491 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -1.5930 0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6944 -0.6311 -1.4467 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6262 -1.7044 -0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1109 -0.6983 1.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 1.5023 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8547 0.9297 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4881 -0.6734 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1206 2.7613 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 2.1092 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3320 -0.0336 -0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9109 0.4359 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5144 -1.2000 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3324 3.3343 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 3.7734 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6214 -0.3318 1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0724 1.3829 -1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8257 -2.4289 1.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2756 -0.7183 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1546 -2.6271 -0.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5463 -3.3044 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4845 0.6474 -1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0686 -0.0270 -2.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 15 2 0 0 0 0 4 18 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 28 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 20 2 0 0 0 0 17 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11779156 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 136 84 123 359 50 421 233 306 257 169 376 264 323 316 218 180 117 310 274 224 374 190 210 351 283 297 104 167 67 149 26 270 53 408 262 222 336 395 342 403 335 163 30 294 401 319 55 135 289 341 94 349 248 27 243 266 298 314 39 226 158 42 235 238 254 161 355 175 166 162 392 156 280 54 325 302 260 371 347 326 364 194 127 308 184 124 405 86 429 217 292 343 122 258 419 296 206 49 131 367 417 151 387 61 5 168 324 221 35 240 404 164 82 25 183 114 251 368 241 363 172 422 431 426 321 380 331 229 66 62 130 414 400 22 70 200 236 176 173 118 44 340 23 146 20 147 290 358 244 37 126 208 375 129 277 365 160 348 177 36 269 259 100 145 379 150 295 311 174 315 286 96 188 428 381 19 239 170 97 320 95 34 59 198 237 318 142 411 345 60 140 178 28 333 346 377 410 13 165 8 171 344 4 58 56 204 267 112 382 193 93 46 352 33 369 219 68 107 76 223 108 329 186 159 154 106 360 116 338 275 407 205 157 250 7 132 227 300 249 191 179 71 90 427 119 332 398 128 304 215 78 11 330 383 85 14 103 228 141 242 433 91 113 57 72 284 134 353 89 386 278 399 87 246 192 98 197 389 231 253 138 24 32 378 73 10 115 281 327 101 187 63 40 209 317 247 357 309 201 83 77 391 153 356 99 69 230 120 334 182 111 38 203 9 287 390 16 80 74 109 299 268 211 65 155 301 51 29 88 420 47 282 43 121 288 370 143 199 328 416 181 234 396 350 402 213 31 425 2 322 152 17 207 397 79 12 293 41 303 144 133 337 21 409 6 225 48 393 202 423 413 373 354 105 279 271 372 196 64 291 102 45 307 137 252 81 263 195 361 52 189 272 125 415 185 388 394 424 3 18 245 212 216 276 261 273 305 214 15 110 139 406 430 385 232 412 256 432 285 366 418 255 92 265 148 312 339 362 75 220 384 313 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.57 11 0.14 12 0.57 13 0.06 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 0.57 19 -0.15 2 -0.65 20 -0.15 21 -0.15 28 0.37 3 -0.57 31 0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.5 39 0.37 4 -0.57 40 0.37 5 -0.73 6 -0.99 7 -0.8 8 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 7 donor 3 2 3 15 anion 6 14 16 17 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 4 > <PUBCHEM_CONFORMER_ID> 00B3BC5400000001 > <PUBCHEM_MMFF94_ENERGY> 39.2635 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.807 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 17240490216796197875 12011746 2 18343028757307488334 12553582 1 18338530672523347970 12555020 224 18412546500712280487 12596602 18 13830132754982367606 12670545 2 18335704914602399006 12788726 201 18130799914528103664 13544592 145 18410291423722341276 15052358 14 18335698291641178455 15099037 51 18408040706356264279 15183329 4 18410572847539363181 15210252 30 17385730227058440756 16752209 62 18339359652334540576 17349148 13 17846227665217050195 17834072 8 18407759231358428773 20291156 8 18340502161317805498 20645477 70 18271530904687128476 21069387 34 17418379129142979217 21285901 2 18335699382283452908 21315764 371 15626221316833935078 21521239 73 18130208450914272583 23559900 14 18270399511754796680 2871803 45 18335991883232262164 3004659 81 18113338579516184490 3027735 51 18126849287512619941 314173 41 18336838584152279952 339767 52 18412544310780002450 34934 24 18337951302925946960 3729539 64 18116431440662766739 4098825 35 15719393902565610014 5207 123 18200878379119426884 58051976 100 18189902092068028011 6138700 20 18268149764529420230 6442390 28 8574423244934448160 6913067 236 11527945617398340401 7399639 24 17257371276478160529 8988823 20 17489574684880239960 960060 61 18408606972109035964 9709674 26 18194401323370962043 > <PUBCHEM_SHAPE_MULTIPOLES> 393.75 10.99 2.78 1.31 6.94 0.01 0.14 -1.69 4.62 -0.75 -0.3 0.19 0.06 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 802.519 > <PUBCHEM_SHAPE_VOLUME> 226 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064021 (Phenylalanylglutamine)
