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Showing structure for CDB000173 (4-Methyl-2-nonyl-1,3-dioxolane)
76959550 -OEChem-12282219403D 41 41 0 1 0 0 0 0 0999 V2000 -3.5245 0.7182 -0.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -1.3314 0.1513 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0616 -1.0540 0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8524 -0.4142 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3522 -0.7053 -0.5083 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4511 -0.7959 0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -0.1235 -0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 -0.4827 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9063 0.9023 -0.1955 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1866 0.2491 -0.3859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1918 -0.2514 0.7351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5133 -0.0643 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1358 2.2640 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6972 0.7220 -0.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 0.3671 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -0.7092 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9471 -2.1439 0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9545 0.6776 -0.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 -0.7345 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3322 -1.0583 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5791 -1.8847 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -0.4992 1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5222 0.9650 -0.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6952 -0.4058 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1514 -1.5653 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9359 -0.2417 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4765 0.8026 -1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0062 1.3303 -0.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2659 -0.0143 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 -0.0832 1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2541 -0.5004 0.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4147 0.1557 1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7157 -1.1393 0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5117 2.4027 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1844 2.4003 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8546 3.0542 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8066 0.5099 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 1.7974 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9232 0.5962 1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2210 -0.6975 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8248 0.9396 0.0478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 5 1 0 0 0 0 2 11 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76959550 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 230 13 338 14 95 122 202 241 22 6 172 68 267 37 286 48 218 4 269 114 349 54 175 235 16 156 92 8 234 135 119 168 213 63 297 343 328 88 344 139 324 163 9 160 74 334 30 11 10 255 247 64 307 115 246 67 317 325 239 193 124 42 348 20 113 104 55 47 342 7 313 96 36 205 116 80 301 293 306 178 169 219 44 294 3 285 309 138 85 79 224 111 112 196 161 38 153 311 326 245 12 140 258 305 208 150 40 189 141 89 197 17 220 318 320 62 265 182 314 201 211 355 206 39 24 52 149 229 352 142 25 29 275 337 329 212 5 133 327 215 232 137 70 71 181 287 214 21 147 121 185 210 102 28 249 222 295 2 19 99 32 289 118 209 266 145 162 131 257 256 15 173 158 58 296 268 110 188 207 244 299 120 127 60 304 204 186 347 199 61 288 98 216 144 226 183 280 103 51 77 272 315 176 129 276 53 335 221 242 303 174 336 73 330 228 278 151 291 194 91 117 279 34 341 319 251 264 240 18 179 231 93 27 41 148 310 106 290 66 250 308 108 271 323 105 227 170 65 171 274 56 167 353 45 132 200 253 339 165 82 100 33 26 332 187 312 81 46 154 300 76 321 35 87 252 23 31 345 90 157 155 243 97 164 346 83 159 302 331 217 350 316 177 198 128 223 50 43 130 270 260 59 57 322 72 86 203 195 134 191 69 109 263 298 333 351 273 107 136 78 94 184 262 126 152 125 101 259 49 233 238 283 248 225 146 292 166 143 354 254 281 237 282 75 261 123 340 190 277 84 284 236 192 180 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.56 11 0.28 2 -0.56 5 0.56 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 15 hydrophobe 1 2 acceptor 5 1 2 5 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 04964F3E00000001 > <PUBCHEM_MMFF94_ENERGY> 10.8678 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.338 > <PUBCHEM_SHAPE_FINGERPRINT> 10087517 78 18409729534494499621 10730089 173 18343021073252442264 10968037 39 12031790270742985862 11315181 36 17967533506213124671 117890 112 18412826876514577092 12091667 2 18342455967093433095 125118 31 18342737447452223512 12714333 28 17274823567253804366 13073987 5 18334579005873649851 13167372 99 18408886235636732540 13288520 33 9079113358770513251 13533116 47 14836134213477740062 13668630 136 7997974592075604512 1420 363 12901545732955537794 14251752 14 18201438048039457392 14251764 18 18114180847649917450 14251764 46 18260829314763702714 14598715 104 17988626503116379456 14729087 3 18201716250251419800 14933364 13 18411702093352030856 15048467 5 18411699872505831204 15501527 16 18413392020921986523 155225 5 18055638317355571896 15716309 27 12973606642428624000 15778101 99 18413110533297861297 16079462 125 17561073714257828280 17093844 174 18335135405980429945 17834072 8 16415477155619359072 17834076 25 18260266365422061670 20281389 69 18412543210893763408 20621476 66 18410860931922148440 20621476 8 18334012757981041358 20645477 56 18202001019552312495 21130983 4 18186804703968309444 21150785 3 16415472766231517045 21623969 137 13840262572757087456 220451 1 17095520708770777666 23402539 116 18272083920312544686 23536379 177 18408603656673799578 23559900 14 14189281691154965746 270888 7 18125161525213661673 2916195 48 18342453768170138072 300161 21 17632855331014678758 42788 4 18334857238598100422 441001 317 18272371945283336089 4463277 17 18412544323633119288 5104073 3 18114749222463701411 57583515 80 14189578541955983374 7062679 6 18409735036458076796 > <PUBCHEM_SHAPE_MULTIPOLES> 296.95 20.35 1.37 0.76 28.67 0.6 0.01 7.08 2.61 -2.51 0.12 -0.1 0.01 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 557.16 > <PUBCHEM_SHAPE_VOLUME> 186.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000173 (4-Methyl-2-nonyl-1,3-dioxolane)
