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Showing structure for CHEM044963: 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
6453423 -OEChem-10101916053D 36 36 0 1 0 0 0 0 0999 V2000 1.1211 1.5150 1.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6443 -0.8392 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1821 -0.6295 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 0.4113 -0.2875 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3687 0.5236 0.0094 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1811 1.7411 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6158 1.5636 -0.8198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3673 -1.7280 1.1215 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6891 -1.5603 -1.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 0.6398 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0384 -0.2672 -0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3801 0.0113 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4507 -0.9019 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5559 -0.4796 -0.6822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6430 -1.5857 0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1731 -0.3128 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3009 0.0522 -1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5023 0.9259 1.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3763 0.3937 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6572 2.4479 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2105 2.2059 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1414 2.5240 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6149 1.2742 -1.8768 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4109 -1.8982 0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8808 -2.7059 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3682 -1.2658 2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1980 -0.9904 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 -2.5356 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7238 -1.7349 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1259 -0.1138 -1.2965 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -1.3057 -0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2894 -0.1366 1.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 1.0622 0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3159 -1.9692 0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2965 -1.1917 -1.0296 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7411 0.5743 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 4 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 10 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 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6453423 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 188 278 200 59 275 318 238 48 331 75 198 130 333 291 98 264 279 92 287 311 353 158 219 334 111 284 310 108 273 56 280 168 352 27 225 336 35 7 206 250 348 294 257 66 283 140 210 174 261 344 20 265 4 84 321 243 8 125 325 305 167 329 232 95 13 292 274 202 338 216 47 229 159 230 293 255 170 349 323 218 112 42 183 300 299 247 222 153 94 161 271 212 78 91 121 346 49 276 246 304 227 128 231 2 289 190 256 23 138 245 335 251 260 186 354 324 53 267 314 214 74 173 207 285 102 101 197 3 81 185 166 242 136 330 30 67 135 177 82 332 63 235 79 315 249 33 149 72 312 57 169 194 204 189 162 99 36 29 308 55 61 115 89 54 301 327 15 248 152 100 209 46 268 44 70 326 180 281 77 223 277 345 351 124 148 297 342 11 239 165 316 117 52 25 252 151 62 215 71 40 211 90 253 303 320 193 86 114 58 85 244 38 340 160 355 131 51 203 154 295 43 233 119 156 217 347 31 187 172 41 50 103 150 18 96 5 286 76 12 129 199 123 196 266 319 306 144 80 343 126 17 240 263 221 134 64 208 290 143 69 133 16 146 296 104 282 105 141 195 110 9 201 39 6 116 317 341 328 224 122 339 65 163 313 45 309 298 19 213 184 87 262 288 176 118 73 234 93 175 97 302 147 322 132 350 181 145 191 237 254 228 192 226 179 337 14 127 24 26 34 270 68 241 171 28 164 178 259 113 10 106 220 88 142 32 137 157 155 205 272 307 60 139 120 21 258 269 107 109 83 37 182 22 236 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.57 10 0.45 11 0.06 12 0.14 13 -0.29 14 -0.3 34 0.15 35 0.15 36 0.15 4 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 14 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 14 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 006278AF00000001 > <PUBCHEM_MMFF94_ENERGY> 22.799 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 250 18271519815297835160 10680689 15 18342738511833284174 10751810 167 18186803560910786170 11046707 91 18343018912883723398 11543360 7 17749115495743828684 12032990 46 18336830887064470546 12186901 62 18041274374948477909 124424 183 18272647935301888429 12932764 1 17986957538500559721 13024252 1 17022621962335434989 13167823 11 18114461159408136690 13288520 33 18408608058466658142 13296908 3 18202273715388977880 13760787 19 17967812696167020226 14577589 140 18343299267037409279 15219456 202 18270952548543884136 16945 1 17749652066013561445 17804303 29 18411702101393384801 17834072 33 18114189644581554236 17870717 6 18339654330299234078 18186145 218 16370725963280903756 1986462 14 18334014969419648324 200 152 17131823270598308461 20279233 1 17775005665350512948 20281407 28 18342173367156777954 20281475 54 18200877395487435366 20325693 3 18260269616121396389 20645476 183 17386000620961147325 20645477 56 18189053101508942109 20871999 31 18040431079362616716 21061003 4 17704071806619382760 22094290 60 18186803577858566228 22485316 2 18272084985812651802 23175994 123 17775287153360221296 23402539 116 17676486121320753020 23403322 49 18342175531920840174 23557571 272 18338520733742698068 23559900 14 18338509730558205162 2748010 2 18265033899111024965 3312278 4 18337391539458269394 559249 180 18045492016038597418 573450 72 17822842088260928800 58051976 100 18260547809785284428 8809292 202 18408604772769132683 > <PUBCHEM_SHAPE_MULTIPOLES> 282.24 8.98 1.75 1.03 13.23 0.16 -0.04 -3.27 -1.22 -1.73 -0.01 -0.4 -0.17 0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 552.188 > <PUBCHEM_SHAPE_VOLUME> 168.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044963: 1-(3,3-dimethylcyclohexyl)pent-4-en-1-one
