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Showing structure for FDB011033 (Propyl 1-(propylthio)propyl disulfide)
528859 -OEChem-09042105063D 32 31 0 1 0 0 0 0 0999 V2000 -1.9147 -0.0303 1.1179 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8914 -0.9665 1.3161 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5729 -1.1282 0.1422 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 -0.3705 0.1364 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6335 -1.3376 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9612 0.6848 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3242 1.0660 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1185 -2.7373 -0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2995 0.5191 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5875 0.6223 -0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2143 1.6729 -0.6812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2084 2.0053 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0491 0.5944 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3402 -0.8981 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 -1.4432 -1.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1153 -0.0445 -0.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4637 1.5656 -0.5919 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8262 0.1840 0.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2097 1.7934 1.2065 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0852 -2.7120 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4025 -3.2659 -0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 -3.3314 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5811 1.2674 -0.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5107 0.7095 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3148 -0.1241 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3892 0.4263 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 0.9636 -1.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1873 1.9429 -0.2591 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 2.5781 -1.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4539 2.2269 0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1311 2.0639 -0.9479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 2.7789 -0.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 528859 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 385 236 384 254 350 353 354 195 223 333 133 331 24 346 338 277 19 294 90 388 107 364 258 261 194 247 2 367 112 219 48 128 390 18 161 33 359 183 284 283 43 374 68 92 259 339 41 383 361 255 91 130 373 387 251 119 314 217 344 5 37 355 342 187 52 38 67 71 62 8 166 326 154 365 386 303 74 332 297 156 188 343 4 10 170 20 340 182 197 209 131 233 380 64 138 372 318 240 323 59 84 186 376 35 184 336 263 26 29 104 356 334 268 257 9 200 73 28 382 260 45 222 377 228 139 173 115 61 270 244 36 179 358 235 249 65 66 153 368 308 30 86 289 381 145 190 360 274 391 189 389 152 371 322 96 122 286 150 366 275 16 290 58 378 226 144 312 265 121 327 241 13 110 159 328 78 329 278 392 63 363 55 105 227 207 135 155 44 234 253 352 69 89 15 337 246 256 345 140 287 57 375 351 192 317 321 125 210 245 313 335 17 320 279 113 171 232 14 280 46 147 163 221 330 162 47 293 75 250 276 347 193 167 132 109 202 369 116 142 304 216 21 22 180 164 168 175 100 39 218 203 205 349 208 220 362 12 97 211 181 206 76 103 102 185 80 3 305 215 42 201 302 300 56 243 248 370 101 199 269 272 60 126 95 296 204 11 53 88 32 230 165 120 169 160 315 174 51 108 242 239 325 49 341 70 114 298 151 301 81 267 271 348 299 191 311 157 316 31 40 295 196 158 148 292 214 94 285 264 324 98 27 93 224 118 282 25 262 77 87 79 34 106 99 273 146 229 129 82 6 309 379 117 266 198 357 123 7 50 149 137 252 127 85 237 231 134 23 54 310 83 72 143 141 291 176 281 111 172 288 124 238 212 225 307 177 319 306 178 213 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.46 2 -0.23 3 -0.23 4 0.46 6 0.23 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 11 hydrophobe 1 12 hydrophobe 1 8 hydrophobe 3 2 4 5 hydrophobe 3 3 9 10 hydrophobe 5 1 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000811DB00000001 > <PUBCHEM_MMFF94_ENERGY> -0.4321 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.599 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18341053029385817784 10465860 250 7997965778438579651 12186901 62 18059297681025219030 122479 349 18187652435442926210 12633257 1 15068629322213435332 13214271 11 17967819400431627746 14123255 52 18409731768230161234 1420 369 9223235152348172136 14251710 61 10519987054223120504 14251764 30 12031491238531144821 14455015 7 11815889076855272813 14774955 27 18336261263006379253 14993402 34 18060698377323960353 17834072 32 18410859901573115572 193927 3 9943528543861145896 19784866 240 11455895779797120248 200 152 10303813181008126460 20112054 13 17749391498763379568 204376 136 18341333306077241207 20605781 2 18259988179947441608 20621476 21 14332541502524599637 20645476 183 18343298197385064519 20671657 53 11887668494060905827 20871999 31 18130782429478565703 21354914 55 18333449828663874665 21499 59 18271242725451137063 22218785 32 17561080289240977943 22620623 9 17059478785772744287 22713019 99 14620790496435781269 22959321 60 17458355138371730984 23402655 69 18411421752405045876 270888 7 18260550078151236444 56616090 13 18261109698934875512 81539 233 18268987584153129351 > <PUBCHEM_SHAPE_MULTIPOLES> 258.5 10.88 2.32 1.13 2 0.73 -0.18 -10.77 2.05 -0.03 0.72 -0.27 0.29 -0.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 422.537 > <PUBCHEM_SHAPE_VOLUME> 180.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011033 (Propyl 1-(propylthio)propyl disulfide)
