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Showing structure for FDB010135 (Prenyl caproate)
173534 -OEChem-10042218513D 33 32 0 0 0 0 0 0 0999 V2000 0.8763 0.1420 0.3213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -1.8051 0.2147 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9656 0.6300 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7944 -0.3466 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3036 -0.1093 -0.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4430 0.3656 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4731 0.8573 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2736 -0.5847 0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 -0.6234 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 0.3015 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3494 0.3513 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4299 1.3601 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 -0.5386 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8498 1.2087 -1.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9505 1.3434 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9253 -0.9448 0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8012 -1.0530 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3346 -0.8021 -1.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4111 -0.7082 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2986 0.9495 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 1.0461 0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4897 1.5419 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4133 1.4526 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4193 0.3074 -0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9943 -1.2055 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1694 -1.3201 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1656 1.0063 1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3756 0.8515 0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5756 2.0170 -0.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1917 1.9931 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5610 -1.0994 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 -1.2666 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7641 0.0659 -2.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 16 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 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 7 24 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 2 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 173534 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 340 175 341 38 48 245 156 9 329 97 310 140 46 98 37 276 336 153 133 360 131 224 189 354 229 227 331 364 30 90 82 318 29 319 322 335 61 262 288 93 5 208 372 17 283 25 366 337 228 73 225 180 201 120 47 345 63 171 6 21 287 349 59 75 242 270 295 23 311 176 198 125 358 34 56 32 179 324 36 65 312 230 44 251 13 203 39 19 339 52 45 327 159 15 244 116 102 328 193 278 11 289 2 113 293 301 128 316 71 370 269 304 64 211 352 216 333 67 317 42 307 213 146 143 40 343 166 155 218 204 247 258 87 106 161 173 123 4 20 27 154 202 305 16 157 297 338 209 7 332 83 243 267 238 107 195 221 353 72 330 111 118 375 266 320 177 369 325 376 22 78 199 294 290 49 248 292 282 309 235 10 374 368 249 169 41 165 105 148 220 323 76 302 86 346 371 135 172 145 167 12 351 239 210 246 350 55 357 188 139 136 147 101 250 344 286 18 108 187 299 264 273 291 315 74 205 51 126 3 265 142 313 43 170 348 277 94 365 300 271 89 119 237 79 117 150 96 132 26 112 298 308 234 77 274 373 268 24 361 149 14 28 138 356 181 33 110 306 275 222 50 263 53 296 185 99 57 260 194 212 347 223 191 115 321 182 280 285 8 84 207 362 326 103 257 69 68 241 217 281 85 196 124 363 226 134 342 334 151 255 197 303 359 114 284 144 109 236 164 60 160 88 91 272 256 62 355 168 92 137 162 104 184 95 200 367 121 163 70 215 141 259 279 127 129 252 254 81 219 35 58 54 253 80 314 231 122 214 240 100 178 232 183 261 186 66 192 158 130 233 174 152 190 206 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 10 -0.29 11 -0.28 12 0.14 13 0.14 2 -0.57 27 0.15 6 0.06 8 0.66 9 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 7 hydrophobe 3 11 12 13 hydrophobe 4 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0002A5DE00000001 > <PUBCHEM_MMFF94_ENERGY> 5.1542 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.298 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 18333733515801826893 10354089 29 17095242523053070332 117890 112 17240479178935533029 12670543 26 17703793578928045909 12714333 28 18409164411577140113 12916748 109 18411140225160883440 13533116 47 16515954875015449112 13690532 89 11024108758817761459 14123238 8 17167861959158979021 14251718 22 18343581871622037247 14251731 8 12895354387269366705 14252887 29 11242244117700499384 15048467 5 18333448759243515133 15242439 84 17775565355550454275 17834072 33 17346595283519830237 17834072 8 18060703887745785084 17834076 25 17530683203880571305 187816 3 17418095429346777347 20281389 69 17967527944294130749 20605781 2 18407758135978263833 20645477 56 18337390543321366096 20645477 70 17346608435258460190 20767249 13 9367345942408775673 20767249 213 17967250918391614817 21130983 4 17821731641198420237 212847 35 18408316683970093224 23402539 116 18342733048450163629 23402655 69 18131348609262931822 366044 4 18409728473721609779 42788 4 18408884031948867793 449060 50 15357695283988749027 4990 188 17989490705953748622 522135 26 17203328905920765782 5374978 207 11746935399952837558 59345606 91 18113615677720565537 > <PUBCHEM_SHAPE_MULTIPOLES> 255.8 15.17 1.15 0.82 9.33 0.13 -0.16 -5.52 -2.86 -0.46 0.04 -0.74 0.08 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 471.461 > <PUBCHEM_SHAPE_VOLUME> 162.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010135 (Prenyl caproate)
