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Showing structure for BMDB0064006 (Methionyl-Leucine)
3425788 -OEChem-09042101463D 39 38 0 1 0 0 0 0 0999 V2000 -4.6604 0.4087 -0.9214 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.4327 -0.3361 1.6825 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0100 2.3585 -0.5375 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8332 3.2036 0.4626 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7598 -0.1687 -0.3021 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5538 -2.6972 0.7643 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 0.6102 -0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7254 -0.7996 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7222 0.8086 0.1361 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1199 -1.6955 -0.2075 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9216 -1.8689 -1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8963 -1.2106 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2507 -0.6686 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 -1.0372 -0.9216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2142 2.2378 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.3210 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 1.1761 0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0140 0.8949 -1.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 1.3280 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 -0.7364 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 0.6567 1.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5079 -2.2107 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7360 -0.3934 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5621 -2.7394 -1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5765 -1.5108 -2.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0708 -2.2427 -0.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4630 -2.1460 1.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 -1.3737 1.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4506 -0.4487 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9246 -0.3176 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8501 -1.8089 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7765 0.4822 0.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7124 -1.0184 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -3.3576 0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0859 -2.2584 1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3117 3.2915 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4326 1.6821 0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9056 1.9163 0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8530 0.4178 1.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 36 1 0 0 0 0 4 15 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 20 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 14 16 1 0 0 0 0 14 30 1 0 0 0 0 14 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3425788 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 14 421 307 262 398 106 179 350 331 366 237 31 77 444 60 352 367 292 344 399 116 388 306 289 468 147 59 463 430 219 332 36 217 420 252 103 370 27 359 270 110 188 269 345 44 374 201 149 372 239 452 401 436 118 407 456 80 264 312 450 434 348 393 119 104 11 315 96 320 146 438 86 205 355 190 216 250 81 268 330 212 129 40 379 168 419 114 295 294 19 208 387 400 318 37 381 54 102 187 442 62 394 29 84 429 128 265 255 256 249 235 392 326 414 282 134 443 135 451 457 347 263 13 431 272 459 462 172 64 70 333 360 336 311 325 368 130 357 353 182 211 189 176 310 127 425 416 349 267 74 470 299 449 72 177 437 66 126 356 321 222 334 192 396 115 152 415 423 274 125 50 163 446 300 20 92 203 445 243 341 150 193 232 46 342 210 151 346 202 68 471 58 373 229 18 305 316 280 384 386 105 111 378 291 277 181 53 95 473 197 144 16 276 94 365 439 335 287 376 385 258 200 412 87 390 195 225 133 160 371 73 440 132 164 121 174 322 206 158 185 323 465 240 224 426 43 337 56 138 141 358 63 131 273 49 375 120 122 223 12 395 30 159 3 441 281 65 161 97 184 221 234 4 389 55 247 67 364 455 35 285 304 41 137 406 309 236 380 228 458 433 101 410 198 166 32 424 47 238 227 409 76 23 251 199 178 51 15 257 218 351 454 39 194 25 271 377 98 391 33 308 91 157 1 369 143 411 427 173 52 93 155 69 383 403 24 170 408 21 123 57 45 340 89 165 245 413 82 231 145 148 78 354 26 259 22 435 418 196 99 180 317 397 85 220 453 207 301 140 34 230 361 296 286 183 261 472 328 448 112 469 248 278 288 460 175 209 213 266 324 90 108 71 244 204 156 279 139 464 417 215 75 402 275 241 319 298 405 466 167 253 214 329 303 48 343 362 293 5 422 10 186 136 113 297 28 9 61 109 153 327 79 7 191 313 404 154 428 83 38 2 42 290 226 363 339 242 17 171 124 100 467 233 107 283 246 169 142 117 461 284 8 254 260 447 302 382 432 338 88 314 162 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.46 10 0.33 13 0.57 15 0.66 16 0.23 17 0.23 2 -0.57 23 0.37 3 -0.65 34 0.36 35 0.36 36 0.5 4 -0.57 5 -0.73 6 -0.99 9 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 15 anion 3 8 11 12 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 003445FC00000006 > <PUBCHEM_MMFF94_ENERGY> 28.1895 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.731 > <PUBCHEM_SHAPE_FINGERPRINT> 10906281 52 18410583898616556224 11458722 120 18336824195700738523 116883 192 18270123409634168436 12788726 201 18265617581103211960 13464514 151 18190181385259634396 14251751 93 18268146449268335309 14341114 328 12468636093429827559 14648413 74 18193275419189900254 15295992 7 18334300898483154041 15848700 24 18271523113637429356 15848702 151 18201717323919228799 17834072 14 15554445197730239715 18186145 218 18334285492403801535 20626108 58 18127948971198369198 20645477 70 18199471133016470182 212847 35 18260267438726062069 21285901 2 18269561533042620606 21524375 3 18334572443669978167 22094290 62 18409727395879685325 22802520 49 18264208195721367887 23402539 116 18271235045791090687 23558518 356 17973159818808264279 23559900 14 18130503123955932448 3084891 72 18336541621186279611 34934 24 18410853308998360548 3797600 57 12757146883252941199 495365 180 17917138528693583000 5283173 99 12031242645871771939 7364860 26 18126005107749162216 7399639 24 17545604916636140643 74978 22 18337672043524795514 7832392 63 18265892634840298453 81228 2 18196383528646263448 9882013 296 11167942471811638991 9971528 1 18131631153976597718 9981440 41 17549807232998313369 > <PUBCHEM_SHAPE_MULTIPOLES> 326.13 8.82 2.77 1.11 8.91 1.42 -0.12 0.23 0.7 -1.15 -0.16 -0.07 -0.33 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 605.497 > <PUBCHEM_SHAPE_VOLUME> 206.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0064006 (Methionyl-Leucine)
