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Showing structure for CHEM029814: (2Z,6E)-Farnesol
1549108 -OEChem-10201916003D 42 41 0 0 0 0 0 0 0999 V2000 5.4693 -1.9050 -1.1029 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 1.1185 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0851 0.0166 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 1.1285 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3030 0.5318 -0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6068 1.2010 -0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1676 0.1112 -0.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5575 0.5269 0.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8194 2.3792 0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6844 0.1396 0.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2267 -1.0899 0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7898 1.7767 1.2581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4448 -0.4854 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3578 -1.7947 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2693 -2.1046 1.5575 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8668 -1.5504 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2917 1.9589 -2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3506 0.2106 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9650 0.5541 1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2352 -1.0345 0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4456 -0.0637 -1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1223 1.5534 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6701 2.1795 -0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4765 1.1673 -1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 -0.7744 -1.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 2.4985 0.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4765 2.3955 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0378 3.2639 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2342 0.4166 1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7073 1.7235 1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9574 1.9450 1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8743 2.6456 0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3224 -0.3747 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4399 -1.9330 -0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4194 -2.6120 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7310 -3.0120 1.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8064 -1.7209 2.4725 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 -2.3705 1.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9485 -1.6517 -0.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4668 -2.5305 -1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6974 -0.8912 -1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3770 -1.2131 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 42 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 17 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 7 2 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 10 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 2 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1549108 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 13 316 249 367 377 47 271 186 23 231 135 302 188 384 194 260 166 257 59 325 110 313 156 398 261 328 253 94 184 267 41 126 357 229 125 234 142 211 385 386 293 415 209 323 60 410 61 114 248 363 43 99 10 197 162 321 300 17 232 40 75 132 405 121 303 122 46 139 154 317 288 221 339 87 409 177 153 334 389 259 296 310 365 354 394 202 281 26 123 393 369 49 92 387 272 95 380 192 115 383 191 193 27 264 107 148 223 274 366 381 284 273 102 4 206 361 265 282 190 401 130 306 255 51 395 152 304 157 14 129 411 226 244 283 172 6 164 247 337 128 119 360 359 12 297 408 295 241 141 32 171 344 246 335 11 239 158 72 88 173 143 345 83 86 106 147 34 185 227 85 36 347 374 2 56 136 35 218 155 340 196 174 113 236 169 57 220 356 400 412 93 44 279 30 319 222 146 208 391 140 388 182 48 31 97 240 118 322 204 290 330 286 307 358 176 76 402 285 242 233 351 299 350 275 55 98 346 3 309 353 382 63 137 103 370 390 287 201 280 183 71 311 318 144 292 96 180 258 181 207 312 212 195 278 64 18 320 145 251 73 74 159 69 378 413 124 80 298 89 254 237 217 127 111 270 243 371 131 342 29 205 266 20 163 167 403 294 224 39 8 324 28 225 245 314 81 175 65 161 289 228 66 104 165 200 276 19 168 230 138 336 149 372 105 315 160 235 392 70 414 364 108 329 326 24 406 170 301 42 33 54 78 277 84 215 112 338 133 305 216 150 9 101 396 332 187 348 179 50 82 67 52 45 343 262 291 362 37 250 91 38 355 198 327 210 407 376 349 53 213 368 62 397 341 333 214 404 58 256 134 21 375 199 238 252 203 68 77 109 151 25 1 79 352 189 22 178 15 117 90 269 379 308 331 399 100 120 268 116 263 16 5 219 373 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 -0.29 11 -0.28 12 0.14 13 -0.29 14 0.42 15 0.14 16 0.14 2 0.14 25 0.15 29 0.15 3 0.14 33 0.15 4 -0.28 42 0.4 5 0.14 6 0.14 7 -0.29 8 -0.28 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 1 donor 1 12 hydrophobe 1 9 hydrophobe 3 11 15 16 hydrophobe 4 2 4 6 10 hydrophobe 4 3 5 7 8 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0017A3340000000D > <PUBCHEM_MMFF94_ENERGY> 15.3497 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.548 > <PUBCHEM_SHAPE_FINGERPRINT> 10680689 15 17749109946298253925 10912923 1 15697704991587524916 11046707 91 18113335323577292945 11552529 35 17058358434821320375 12032990 46 18410009927249799140 12596602 18 16415474986772320027 12916754 54 18341613689900260648 13237642 15 18339916129593093656 13544653 18 18410012178102591633 13675066 3 18411410717990672732 13911882 115 18336830908966659674 14123255 352 10951780663956377651 14251718 22 18113625573546606070 14251732 14 17895493478496836326 14251757 5 17096669757802786154 14251758 9 13542195943913210948 14455015 7 18272935977642317014 15239154 128 12679466395361632521 15880784 105 18060136574406661083 17844677 252 18202567276092786888 17870717 6 17821728325979409991 17959699 21 8862939485518979510 18222031 100 17385438834527080236 193927 3 18186526531067120703 20621476 21 18335435559633527346 20621476 51 17910393123943001943 20645477 70 18272368664286985430 21065201 7 18114171995938702192 21079973 296 18187922910876574929 21682296 61 17916309346587021910 23402539 116 14924216101945982885 23402655 69 11674877792787226048 23557571 272 18187926123596781765 23559900 14 18334008380760870836 312423 11 18201730522433305000 5104073 3 18413102840658253952 59755656 215 18260829242161001191 8863177 126 18411984667788264938 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 12.52 2.35 1.21 4.34 0.24 -0.09 7.91 -0.4 -0.17 -0.18 -0.34 0.18 2.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 606.729 > <PUBCHEM_SHAPE_VOLUME> 202.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029814: (2Z,6E)-Farnesol
