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Showing structure for CDB005837 (2-Tridecene)
32934 -OEChem-12282221553D 39 38 0 0 0 0 0 0 0999 V2000 -1.2325 -0.5285 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 0.3239 -0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 0.2107 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 -0.4068 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2878 -0.6828 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 0.4642 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5909 0.0674 -0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3084 -0.2769 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8457 -0.7894 -0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 0.5969 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1210 -0.0580 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0796 0.1810 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3525 0.8984 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 -1.4290 -0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -0.8671 1.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4114 1.2335 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 0.6468 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0521 0.5402 -1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1403 1.1107 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 -0.6856 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8469 -1.3362 -0.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2934 -1.0294 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2254 -1.5723 -0.6339 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 0.7615 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9562 1.3840 0.5162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 0.9510 0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5674 0.4380 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3155 -0.5929 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3757 -1.1836 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 -1.6675 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8603 -1.1707 0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4428 0.0471 0.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5643 0.9060 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5037 1.4968 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2562 0.2795 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9473 -0.1586 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2068 0.2490 0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 1.2079 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4351 1.7928 0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 4 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 2 3 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 32934 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 194 319 91 308 31 213 286 80 326 119 45 169 74 180 205 281 76 330 232 126 144 44 112 272 303 201 107 11 339 135 57 39 65 167 278 349 310 331 25 8 70 62 157 83 127 291 13 155 328 40 209 354 208 154 42 170 41 3 128 10 109 359 280 33 233 323 51 78 350 149 314 84 340 102 179 228 335 6 23 238 284 268 166 301 120 347 306 81 32 61 307 87 123 143 53 72 46 295 254 173 36 215 193 332 88 85 202 243 134 55 317 136 66 159 100 224 142 175 320 153 63 20 327 336 132 7 337 98 192 255 196 160 352 163 277 110 38 59 279 56 161 26 28 292 5 266 30 216 103 270 210 64 140 212 261 94 141 16 197 58 312 104 294 49 117 146 304 190 129 71 342 244 329 27 252 353 125 35 106 77 283 68 200 14 214 264 115 178 90 24 241 324 311 298 148 145 299 219 2 4 344 322 236 360 15 221 29 288 227 19 345 113 187 247 207 176 240 162 37 165 257 9 348 316 47 118 220 150 121 130 22 287 195 54 356 93 239 206 198 293 302 69 43 203 52 101 343 229 79 133 282 50 82 156 21 204 309 290 108 338 273 218 60 182 225 248 116 164 171 271 351 259 289 199 321 222 249 97 124 177 122 315 158 151 250 184 34 191 188 147 265 111 48 185 139 92 318 96 95 217 105 251 357 131 300 285 253 67 267 211 237 231 75 174 334 313 186 275 86 245 114 235 274 12 256 341 305 183 325 18 258 242 99 260 137 168 346 17 226 263 181 333 223 172 152 246 358 73 297 296 355 262 89 189 138 276 269 230 234 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 11 -0.29 12 -0.29 13 0.14 35 0.15 36 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 10 hydrophobe 1 13 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> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000080A600000001 > <PUBCHEM_MMFF94_ENERGY> -4.0713 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 10968037 39 17561363985496339871 11315181 36 17775287171547217227 11638347 137 17240195513936731250 12091667 2 18272652351414342623 12714333 28 18060138743269881554 13073987 5 17604141511096818768 13533116 47 16343427198424239278 13964095 4 11887958744072344787 14123256 10 14549019879660147738 1420 363 8214141862949560875 14251764 18 17894912940282637383 14251764 46 18410011035208592331 14729087 3 18187361005117418189 15048467 5 18202001032062538000 17834072 8 11743839170724070828 17834076 25 18410293609691662499 20281389 69 18259702285470436868 20621476 38 7997699696809677040 20735858 18 16081084883656378106 20767249 213 18272933834363731442 21130983 4 18272371983901007896 21150785 3 15123789595748805800 21267235 1 10375869693052126759 220451 1 15267340704326432095 22224240 67 18114179752454551082 23035841 295 11530484432701835545 23402539 116 15791731927502353459 23521765 1 18341895190345678855 246663 6 8718828703979218992 28498 318 10665219354539038848 33532 11 8430323432989114240 33684 2 18410855455833207498 42788 4 18408324375792263903 8209 1 18411138034616506741 > <PUBCHEM_SHAPE_MULTIPOLES> 267.53 22.46 0.86 0.67 3.17 0 0 5.47 -1.84 -0.28 -0.01 -0.18 0 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 475.9 > <PUBCHEM_SHAPE_VOLUME> 174.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005837 (2-Tridecene)
