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Showing structure for FDB111936 (Isoleucyl-Glycine)
342532 -OEChem-09042101433D 29 28 0 1 0 0 0 0 0999 V2000 -0.4851 -1.7042 0.8379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2204 1.4243 0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2972 0.5927 0.1100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -1.8173 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9813 -0.3474 -0.9778 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7902 0.6417 0.3971 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3420 -0.6385 -0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2583 1.0196 0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5487 0.4912 1.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1245 -0.9708 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5308 1.2558 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4184 -0.4933 -0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0862 0.5462 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1567 1.4728 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 -0.4726 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4950 1.9454 0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 0.2593 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 1.3872 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4861 0.3779 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0908 -0.3639 2.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4851 0.3260 -1.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 1.6703 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8145 1.9659 -1.8113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1172 -1.6569 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -2.6077 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5961 0.2694 -1.6870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6669 -1.4837 -0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7879 -0.3880 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6788 2.0898 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 13 2 0 0 0 0 4 7 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 342532 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 382 288 421 158 416 192 193 169 211 413 168 326 260 96 415 171 278 333 360 186 136 287 242 201 281 398 204 341 379 364 140 152 232 246 69 49 412 200 139 206 376 84 154 199 48 114 243 294 277 39 29 295 392 157 161 306 123 153 409 357 251 121 343 178 367 411 252 309 70 385 318 358 189 424 23 24 147 36 274 112 396 310 146 355 268 37 264 365 110 231 348 66 59 324 220 34 32 135 402 233 163 119 111 370 253 177 127 99 14 269 332 67 313 257 8 303 27 261 108 265 255 196 230 214 142 83 340 218 40 338 187 315 55 401 276 63 291 347 337 118 149 165 256 172 280 19 377 191 235 283 217 352 72 290 316 9 150 31 151 42 126 145 105 216 339 366 240 223 115 248 116 148 342 286 427 45 167 267 33 137 65 5 336 297 97 272 222 100 259 188 38 331 175 81 129 346 155 125 308 179 86 312 384 388 173 124 301 279 298 91 239 363 87 311 50 103 299 386 284 354 399 334 180 46 250 209 25 221 4 335 128 98 35 371 403 104 64 383 330 405 170 10 95 428 289 407 74 197 320 164 400 300 184 351 85 77 133 117 219 107 208 113 212 328 361 144 182 229 393 43 394 141 181 21 53 350 247 28 224 102 381 305 210 234 292 131 15 425 13 317 60 390 61 73 51 190 106 58 44 122 138 143 327 75 1 417 176 71 304 93 270 356 369 237 130 194 345 344 314 408 244 134 285 378 353 202 56 76 420 120 362 329 6 423 41 174 132 245 160 3 159 89 54 47 238 322 207 17 419 183 226 271 249 227 109 258 410 57 414 195 374 296 282 162 198 26 12 273 203 101 241 426 7 321 404 275 166 375 389 11 372 78 302 205 359 262 422 62 380 90 92 213 391 20 254 387 30 156 94 307 228 52 215 68 16 323 80 185 82 406 325 79 18 22 263 293 373 368 88 349 397 395 319 225 266 236 418 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.57 10 0.57 12 0.36 13 0.66 2 -0.65 24 0.36 25 0.36 26 0.37 29 0.5 3 -0.57 4 -0.99 5 -0.73 7 0.33 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 9 hydrophobe 3 2 3 13 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <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> 00053A0400000002 > <PUBCHEM_MMFF94_ENERGY> 14.4152 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.729 > <PUBCHEM_SHAPE_FINGERPRINT> 10149128 111 18334296500014941932 11031198 65 18343587356158228198 12932764 1 17632570595624949343 13380535 21 18408609188096122886 13549 16 15913340073538854276 13705890 14 15554170375937400204 13764800 53 18262525908608049355 15775835 57 18202563969052157041 170605 34 17894351094341675804 18186145 218 18335981978172910846 19107657 9 18334296504331060300 20233049 118 17775283846472682520 20344682 10 14923937985723102132 20361792 2 11095884886516392579 20559304 39 17845365561832509667 20653085 51 17631732801992187233 20671657 1 18410851058203661646 20828058 19 10952056645057876397 21501502 16 18335976558161923506 230 275 18338218384892157899 23235685 24 18335976553697683516 23557571 272 15912176863530770523 3060560 45 16773793692876029372 3248919 1 18263346101264398111 449060 62 18271246024128503569 549884 4 17632857538015822200 9882013 296 17240485853140449089 > <PUBCHEM_SHAPE_MULTIPOLES> 239.96 6.31 1.56 1.28 2.98 0.44 0.26 -3.03 -1.28 -0.38 0.1 -0.81 -0.22 -0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 454.382 > <PUBCHEM_SHAPE_VOLUME> 147.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB111936 (Isoleucyl-Glycine)
