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Showing structure for CDB000285 (Octyl caproate)
21006 -OEChem-10041907533D 44 43 0 0 0 0 0 0 0999 V2000 -1.1057 -0.1201 0.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 1.7896 0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 -0.4090 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1453 0.3270 -0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 0.5298 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3542 -0.6101 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -0.2555 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6640 0.1784 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 0.6682 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8090 0.2708 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9644 -0.7339 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 -0.4062 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3155 -0.0300 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8681 -0.7460 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 0.5722 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4647 -1.0253 -0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7709 -1.0615 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7356 -1.0618 -0.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1984 0.9471 -0.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1899 1.0115 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6097 1.1705 -0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6619 1.1882 0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2838 -1.2546 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3439 -1.2653 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -0.8859 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2219 -0.9438 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6669 0.8481 0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7511 0.8060 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0676 1.2652 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1091 1.3415 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8630 0.8506 -0.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9172 0.9903 0.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9273 -1.2944 0.9924 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8486 -1.4599 -0.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3232 -1.0996 -0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3749 -0.9713 1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3460 0.5513 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4482 0.6753 0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9130 -1.4102 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8274 -1.3634 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7932 -0.1619 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3791 -1.7237 -0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4821 -1.6040 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4208 -0.5004 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 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 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21006 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 79 286 292 112 143 340 2 229 75 266 23 83 307 42 29 147 317 337 32 137 283 28 228 203 338 170 4 121 31 114 107 105 247 176 86 16 184 181 30 59 45 20 76 89 6 304 256 303 63 287 110 314 80 36 97 113 329 73 149 226 148 274 177 11 268 116 85 166 101 206 53 308 240 301 310 171 293 93 100 257 234 159 245 106 190 41 197 94 61 312 90 65 313 295 150 336 152 98 48 335 186 285 211 56 339 291 258 243 269 246 242 175 207 267 115 169 233 46 264 122 219 165 117 3 144 341 163 153 50 305 17 271 194 134 216 78 62 139 71 172 202 260 102 330 95 167 99 151 128 315 157 321 108 199 220 7 120 22 12 213 52 72 201 14 227 91 161 70 294 156 130 195 173 270 251 231 208 154 141 299 316 309 263 272 215 230 33 43 155 67 196 26 281 55 118 127 109 322 296 162 10 198 64 302 189 320 217 318 222 239 51 158 131 125 261 179 123 223 13 126 54 9 178 282 57 306 180 193 249 332 331 24 18 66 232 38 253 235 119 69 136 187 124 209 132 224 164 49 39 255 138 238 92 146 103 265 58 218 182 87 252 214 8 244 77 81 60 129 104 342 96 88 44 111 288 40 135 25 319 68 15 174 323 35 133 277 325 37 221 290 278 140 237 225 210 280 191 250 188 289 241 236 326 248 200 275 279 276 142 19 5 192 259 84 74 205 204 297 34 324 21 262 183 328 185 254 160 311 27 82 284 273 334 47 333 168 327 212 145 300 298 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 12 0.06 15 0.66 2 -0.57 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 14 hydrophobe 1 16 hydrophobe 1 2 acceptor 3 3 5 7 hydrophobe 3 4 6 8 hydrophobe 4 10 11 12 13 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <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> 0000520E00000001 > <PUBCHEM_MMFF94_ENERGY> -0.5978 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.462 > <PUBCHEM_SHAPE_FINGERPRINT> 106641 1 16630524050732417966 11315181 36 17095532798312444393 11638347 137 16917072136272623974 12091667 2 17603868893023258393 13073987 5 16845021095884965966 13533116 47 17095792244269798513 13885169 127 18341896255962181777 14123256 10 18333168366804148506 14251764 18 18411140221324559784 14251764 46 17676205775989110171 155225 1 9007060162415554351 15690457 1 18411979169892204166 15716309 27 17775002396890949950 17834076 25 18409449189056484847 18006028 8 18272369780820369729 20735858 18 17275386503742049422 21095086 128 18272933804679171390 21150785 3 16370724833292970126 21267235 1 18412265038340831761 21315763 28 18409449189093843404 22224240 67 16200429178301369838 23035841 295 18412263943203110643 232437 2 18410856564077603918 23521765 1 18341895194645933894 246663 6 18202285809547443327 33684 2 17967812747690790394 4325135 7 18335138695783161726 59682541 35 17846495958918322890 67123 10 18410856576819658766 8209 1 11169911688778951778 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 28.66 1.02 0.61 9.43 0.18 0 -9.32 -0.31 -0.58 0 0.02 -0.01 -0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 576.171 > <PUBCHEM_SHAPE_VOLUME> 203.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000285 (Octyl caproate)
