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Showing structure for BMDB0064024 (Phenylalanylhistidine)
9966159 -OEChem-12282205163D 40 41 0 1 0 0 0 0 0999 V2000 -0.2904 1.0958 1.4660 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9131 -2.3405 -0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6668 -3.5538 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3862 -0.0807 -0.5301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 3.2852 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.8931 -0.3885 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 0.5586 0.4583 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 -1.2094 -0.0121 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7666 2.0517 -0.4936 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4470 -1.4071 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1370 2.2798 0.1608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0272 0.9951 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5145 -0.4362 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0099 1.0471 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2887 -2.4812 -0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.1527 1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 0.8342 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7430 -0.6444 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4720 1.4639 0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 -0.9857 1.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 -0.3043 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6102 -1.2142 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3118 -1.0484 1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 1.7576 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 -2.4241 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 -1.3020 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0197 2.6117 1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6633 3.0997 -0.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0909 -0.1101 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4836 4.0292 -0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 3.1544 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5165 1.3848 -0.7428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 0.3224 2.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8986 1.5358 -1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2418 -1.5797 0.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6009 2.5356 0.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -1.6934 1.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3260 -0.4828 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 -2.1008 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4167 -3.1820 -0.7116 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 40 1 0 0 0 0 3 15 2 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 13 1 0 0 0 0 6 19 1 0 0 0 0 6 32 1 0 0 0 0 7 18 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 24 1 0 0 0 0 10 13 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 13 18 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9966159 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 280 178 208 133 297 271 365 196 301 312 51 120 278 144 104 359 367 8 161 198 296 37 286 318 370 287 111 115 89 147 303 90 319 39 291 211 272 369 325 392 136 123 332 238 364 191 108 388 130 395 121 205 237 242 288 200 290 294 174 137 317 241 382 329 132 168 13 394 7 390 274 283 254 109 314 324 70 97 321 192 307 258 240 181 244 152 352 334 2 273 276 119 261 322 41 328 35 255 98 82 30 34 183 331 126 393 3 292 372 100 102 165 298 225 214 239 157 80 167 219 212 86 268 360 335 358 348 169 313 72 176 281 55 277 16 148 94 304 10 342 33 5 179 357 143 44 228 250 40 103 68 265 76 73 275 175 233 117 101 118 302 218 361 43 341 344 9 156 6 153 346 330 315 269 146 308 60 236 323 23 173 71 46 371 81 36 20 305 141 87 384 380 190 113 49 220 61 327 235 110 66 310 311 231 26 131 256 56 366 92 91 391 349 65 57 29 221 306 163 270 189 243 248 182 42 154 197 279 263 64 259 19 252 389 207 142 209 284 48 186 224 383 21 67 293 17 199 170 38 376 195 375 232 129 128 215 299 99 206 77 58 213 282 326 63 351 25 264 356 354 309 253 345 245 145 386 216 180 96 285 106 210 78 11 381 226 188 289 249 347 260 74 377 333 320 262 84 187 340 374 201 164 217 368 184 300 353 59 4 337 350 122 316 135 88 95 75 227 151 202 155 160 54 15 234 387 53 373 31 140 50 194 222 203 185 45 379 116 229 62 385 247 139 52 69 14 223 295 18 138 193 266 363 336 27 378 150 362 24 79 22 230 355 134 171 93 172 204 28 125 107 338 246 251 257 166 32 83 149 112 124 105 343 267 339 12 47 162 127 158 85 177 114 159 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.18 11 0.14 12 0.57 13 -0.33 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 0.08 19 0.04 2 -0.65 20 -0.15 21 -0.15 22 -0.15 29 0.37 3 -0.57 30 0.36 31 0.36 32 0.27 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.5 5 -0.99 6 0.03 7 -0.57 8 0.36 9 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 1 6 donor 3 2 3 15 anion 3 6 7 19 cation 5 6 7 13 18 19 rings 6 14 16 17 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> 4 > <PUBCHEM_CONFORMER_ID> 0098124F00000001 > <PUBCHEM_MMFF94_ENERGY> 37.0712 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.881 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18130498734399395559 11578080 2 17271720890930980866 12011746 2 18271535221456367398 12553582 1 18336815460090530444 12592029 89 18409169891992476379 12788726 201 18131082514970920648 13544592 145 18273497888245158072 13675066 3 18059851813579125649 14178342 30 17762601194531464768 14251751 93 18335410258423765437 14790565 3 18408893922921603140 15099037 51 18411420622132275926 15196674 1 18412261774154851519 15256400 18 18413106147804053105 1601671 61 18411981325680547377 16752209 62 18340202995022681976 17093844 170 18343021073800769542 17349148 13 17917719019309258669 1813 80 17385718114739066788 18186145 218 18339350954835848941 19591789 44 18409163294721976501 19784866 9 18342177731112615233 20028762 73 18201152260932211831 20832881 197 17989489584903877176 20905425 154 17982731866449708278 21279426 13 18198065772266610212 21330990 113 18335981952519197037 21421861 104 17827640249118833531 23558518 356 17612871908447005714 23559900 14 17917993923323941632 3004659 81 18334017173265424486 338550 245 18265059020247970068 34934 24 18265614463110254180 350125 39 18123469385001883590 3680242 22 18265055738787655874 44154327 71 18408604738794769310 465052 167 18187653495962251299 495365 180 17131825521504043506 5104073 3 18341331201426930137 543358 83 18337393841830193980 59755656 215 18337952265062210901 6138700 20 18339929199590200758 633830 44 18201994452109623157 7226269 152 17917711292388962568 7832392 63 18265328602670987538 9709674 26 18053380182632721294 > <PUBCHEM_SHAPE_MULTIPOLES> 415.22 9.9 3.06 1 4.28 0.54 0.14 -0.16 0.06 0.01 -0.18 -0.68 0 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 874.009 > <PUBCHEM_SHAPE_VOLUME> 233.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064024 (Phenylalanylhistidine)
