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Showing structure for CHEM005826: GERANYL BUTYRATE
5355856 -OEChem-10091914083D 40 39 0 0 0 0 0 0 0999 V2000 1.0320 1.7077 1.0753 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2963 1.2167 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3969 0.3094 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0835 -1.1541 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2117 1.2390 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9928 -1.7259 0.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3187 1.5181 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0892 1.8983 -1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1471 2.4453 0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 -2.3246 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8896 0.3948 0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 -0.2878 -0.6679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6639 1.1382 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 -2.5258 -1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1222 -2.8449 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8773 -1.0046 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2296 0.6603 -0.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7606 0.3680 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9904 -1.7491 -0.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.2312 -1.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1885 -1.6551 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4581 1.0328 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8773 2.6495 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2199 1.1473 -2.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1327 2.3782 -1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2595 3.1896 1.5789 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0374 3.0219 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5730 -0.3535 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 1.1162 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.0082 -1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9126 0.4535 -1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 -3.5927 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1317 -2.1537 -1.9903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5308 -2.0107 -1.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0996 -2.3698 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 -2.6510 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 -3.9271 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6235 -1.7770 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5754 -0.3027 0.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3903 -1.4869 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 13 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 10 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5355856 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 208 281 290 194 314 68 164 45 342 418 202 29 372 252 78 241 286 308 4 198 414 56 254 419 51 218 363 195 317 98 94 104 388 285 41 196 28 344 383 231 58 209 283 243 151 316 278 374 40 182 368 172 398 86 5 373 14 89 336 428 333 203 69 142 65 127 301 75 167 303 296 32 114 174 103 180 228 212 187 152 131 44 392 422 49 18 97 324 364 24 223 126 423 348 379 395 130 35 169 420 255 360 60 332 294 26 274 424 133 15 282 2 335 263 116 367 300 268 328 67 128 215 411 311 204 226 249 236 163 272 412 366 258 192 429 87 381 153 42 305 158 144 325 123 166 13 165 43 409 38 331 389 170 107 140 355 365 211 337 181 179 427 177 30 136 207 417 340 22 352 79 108 396 321 279 413 334 421 8 199 93 384 46 385 146 264 217 119 404 343 242 266 99 270 322 251 390 210 256 34 77 57 113 410 284 339 149 230 16 361 240 155 134 378 193 154 257 216 362 315 233 190 327 329 302 323 394 11 124 189 175 54 200 401 121 380 349 20 408 237 369 269 416 160 148 275 186 220 397 259 81 183 261 122 288 353 235 375 64 156 55 7 415 227 132 248 265 12 347 313 425 309 129 273 399 201 185 23 27 118 341 338 191 117 168 295 224 376 53 157 50 95 221 88 393 115 319 213 111 370 25 291 19 222 358 48 141 304 76 400 405 371 292 105 246 138 125 205 102 80 346 345 391 238 178 159 188 176 426 298 47 403 21 260 234 96 74 162 66 150 320 36 61 62 271 37 232 90 161 351 33 206 356 70 145 214 92 350 71 52 387 280 101 100 359 276 73 312 382 293 83 253 250 91 267 299 310 137 120 244 330 1 147 229 297 85 9 59 82 225 109 143 84 277 112 135 377 139 110 402 245 239 326 17 173 406 10 307 262 247 31 219 354 106 357 318 72 386 184 197 289 6 171 407 287 63 306 39 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.43 10 -0.28 11 0.06 13 0.66 14 0.14 15 0.14 2 -0.57 21 0.15 22 0.15 3 0.14 4 0.14 5 -0.28 6 -0.29 7 -0.29 8 0.14 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 16 hydrophobe 1 2 acceptor 1 8 hydrophobe 3 10 14 15 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0051B95000000003 > <PUBCHEM_MMFF94_ENERGY> 11.4684 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.379 > <PUBCHEM_SHAPE_FINGERPRINT> 10759866 29 18260843617811803502 11458722 379 18410014299610896018 1420 336 18195805399735443355 14251711 518 17260754469161211911 14251740 79 18338527313917282226 14251745 187 18129101130635044650 14251751 93 18113896005619151006 14251757 5 18264227948914681854 17977361 122 18337104579856164794 20645476 183 17821446867501963259 20905425 154 18267864973848279287 22802520 49 17905609152680454363 23559900 14 18343016697435083352 5282940 2 17900262992497980674 598444 67 18264489653845458355 81228 2 17904470050360420881 8809292 202 18412547630314747640 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 6.24 3.41 1.22 6.93 1.38 0.17 0.66 1.04 -1.21 -0.39 -0.14 -0.05 0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 597.574 > <PUBCHEM_SHAPE_VOLUME> 197.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005826: GERANYL BUTYRATE
