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Showing structure for CHEM015212: 3-Decen-5-ol, 4-methyl-
6441135 -OEChem-10091910503D 34 33 0 1 0 0 0 0 0999 V2000 -1.4365 -2.7759 0.1337 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6398 -1.5486 0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3674 -0.2379 0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.5177 0.4791 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8205 -0.2855 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6513 -0.3958 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5372 1.0373 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3084 0.4856 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6458 -0.3452 -1.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9721 1.0059 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1422 1.6588 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3014 2.9190 0.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1249 -2.3725 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -1.8027 -0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 -0.0456 1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 0.6031 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -1.4414 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -1.1020 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 -0.5022 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 1.8582 -0.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5351 1.2488 1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2340 0.3695 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6311 -0.1865 -2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2635 0.4589 -2.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0255 -1.2856 -2.0844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4661 1.9609 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.2147 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0067 0.8301 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 1.8177 0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6605 1.4576 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9391 -3.4696 0.5997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8105 3.1646 1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9328 3.7674 -0.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5264 2.8056 -0.7055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 31 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 5 1 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 11 1 0 0 0 0 8 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6441135 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 332 325 209 317 171 352 368 167 206 298 14 305 205 310 369 260 102 208 5 3 57 127 249 286 100 80 320 272 41 363 216 172 339 109 319 148 367 341 262 82 281 283 166 232 329 323 68 315 193 322 351 230 92 275 137 83 336 54 306 130 324 114 287 149 296 212 261 36 279 313 94 29 178 254 349 318 355 253 128 139 237 289 158 37 174 123 104 309 32 73 365 183 66 258 364 264 321 173 191 112 274 13 75 168 302 268 345 134 211 236 43 334 108 151 266 59 316 86 327 244 18 65 136 131 304 203 21 113 87 27 46 135 186 284 105 180 129 35 257 107 125 347 72 141 251 4 290 198 67 200 225 331 357 197 189 256 55 239 201 122 124 60 299 188 119 19 164 6 9 241 227 62 295 40 350 33 333 346 303 91 259 338 204 293 344 181 154 12 247 217 110 311 210 48 222 277 270 11 342 44 61 360 24 106 224 278 84 10 69 133 42 76 245 353 263 170 45 269 348 25 85 267 20 30 233 276 312 288 192 301 88 243 361 235 285 221 195 26 101 326 294 169 89 215 39 356 229 280 328 199 146 340 140 17 314 337 297 50 218 95 160 231 213 144 179 300 187 51 153 157 282 240 175 138 185 291 22 343 176 98 47 359 152 196 220 147 226 145 16 99 142 358 354 335 64 117 177 250 38 111 150 93 190 362 163 118 121 15 252 159 207 161 96 81 223 184 330 162 202 366 234 120 292 255 214 2 132 49 74 271 23 103 307 194 308 7 228 238 126 156 246 79 58 143 52 63 97 56 78 219 155 90 34 265 53 242 165 28 248 8 70 116 182 115 71 77 273 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 11 0.14 22 0.15 31 0.4 4 0.42 6 -0.28 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 12 hydrophobe 1 9 hydrophobe 4 2 3 5 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 006248AF00000001 > <PUBCHEM_MMFF94_ENERGY> 3.6856 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 12173636 292 18410575084673745638 12932764 1 17131550652171547450 13618510 140 18267302032332006529 14123255 52 18337673005703029728 14123260 362 18334866038791151564 14251764 75 18054238630495152800 15775835 57 18200311013892418609 1741750 31 18411698768688634938 17834072 32 18410577245269824200 18342897 96 18271801294126323381 20112054 60 18339637975095276048 20645477 56 18342184388069194368 20645477 70 16845308103190991886 20653085 51 18200035027699211403 20671657 1 18119249458899790706 21524375 3 18270955722582458619 22182937 141 18343029899262581865 22926399 65 18342177765404080528 2306618 200 17823118172494559110 23402539 116 18270675501831443047 23500284 214 18409454678204102448 23557571 272 18265622167938763550 27216 239 18187370947185934721 305870 269 18191023408849198498 6430166 295 18410572856308385952 8199 26 18410013204536777256 > <PUBCHEM_SHAPE_MULTIPOLES> 241.09 7.06 2.67 0.93 9.7 0.26 -0.36 5.19 -0.3 -2.26 0.25 -0.42 -0.1 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 438.456 > <PUBCHEM_SHAPE_VOLUME> 155.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM015212: 3-Decen-5-ol, 4-methyl-
