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Showing structure for BMDB0002221 (2,6,10-Trimethylundecanoic acid)
3047764 -OEChem-09032120223D 44 43 0 1 0 0 0 0 0999 V2000 -5.3811 -0.3593 -1.4833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8714 -1.8451 -0.6707 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8006 0.8406 -0.3692 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2082 0.6833 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3108 0.5582 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3834 0.8326 -0.7309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 0.5468 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7753 0.5883 -0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 0.1905 1.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5953 2.2468 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0361 -0.8359 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 0.2326 0.5416 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8174 -1.9021 -0.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -0.9328 0.9316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2572 -0.0647 1.6562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4663 -0.7798 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7047 0.1150 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3318 1.4061 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2590 -0.3111 0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2622 1.2990 1.4769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -0.4198 1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3863 1.8556 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2268 0.1788 -1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9653 1.5330 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -0.1613 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9364 1.3056 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5196 0.8272 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -0.8084 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7422 0.8872 1.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3570 2.3367 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6258 3.0080 -0.1591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 2.4923 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3549 -1.0418 1.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4424 1.2349 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4219 -1.6992 -1.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7672 -1.9536 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0928 -2.8936 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6317 -0.1972 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6560 -1.9257 1.3526 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2031 -0.7527 0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1012 -1.0648 2.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1670 0.6650 2.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2847 -0.0238 1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5026 -1.0109 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 44 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 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 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 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 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3047764 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 55 10 89 307 208 93 165 177 14 209 194 71 250 313 4 66 142 20 86 61 39 244 162 301 46 110 287 107 25 163 321 180 85 114 101 268 35 136 300 65 319 81 201 51 15 205 227 184 249 88 37 126 28 159 125 60 47 308 9 44 17 77 214 102 297 312 175 3 294 252 213 173 105 236 118 292 69 36 302 202 316 273 298 280 40 281 8 166 263 23 12 234 147 248 241 309 138 43 215 38 295 168 57 74 48 306 148 68 113 155 191 100 289 187 253 84 99 265 90 285 156 63 121 104 72 279 30 271 73 2 293 259 144 231 220 172 83 1 198 135 80 204 87 130 170 193 262 310 45 120 229 134 115 218 141 223 314 169 303 53 128 150 145 278 225 197 210 75 7 140 52 283 167 207 129 311 82 254 318 188 245 149 176 251 132 146 264 161 31 237 256 206 211 59 282 119 305 103 266 181 269 127 137 216 131 196 200 221 78 96 286 106 160 123 288 247 79 246 58 153 92 226 219 260 222 276 97 183 24 185 41 27 284 230 116 242 171 199 243 290 315 182 62 186 277 275 16 233 232 152 42 76 13 29 270 122 19 26 143 267 33 228 203 296 320 98 189 139 11 178 112 54 258 94 299 108 190 133 217 21 50 34 212 235 18 164 22 157 317 117 195 67 238 151 304 272 111 274 291 154 64 261 56 257 255 109 174 6 224 5 124 192 49 239 95 179 240 70 91 158 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 12 0.06 16 0.66 2 -0.57 44 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 10 hydrophobe 1 15 hydrophobe 1 2 acceptor 3 1 2 16 anion 3 11 13 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 002E815400000037 > <PUBCHEM_MMFF94_ENERGY> 16.9361 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.505 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 10159694712152159048 10447042 23 17748825203500082610 10803635 8 16588023515345434019 10912923 1 17917721230985580720 12507557 5 13614521870464957147 12555020 224 18040713688479978843 12596602 18 16415759717650615890 12616971 3 18341061782402598993 12670543 26 16298381336441336568 13167823 11 18343585148407887866 13237642 15 14549023182052291396 13533116 47 18273218573985196250 13862211 1 18261109669075683242 1420 369 18412547583318033862 14251752 14 14490464267147488944 14251764 30 17095245842957438075 14528608 73 11169917207949051378 14573314 32 16298382448621607830 15188451 53 17417801885891760239 15501527 16 11959721682010831816 17834072 33 18342460361277480624 17834072 8 16732699450061535192 17844677 252 16443072715659829757 17857418 61 18272084993985900502 17862501 102 18131918160570667680 18222031 100 18411425007900774132 19489759 90 16917069954070151433 19784866 140 17312821563179796528 200 152 18334017193917717897 20621476 91 17203316823597584922 20645477 70 17749682873634640760 21728266 224 17561362894305686415 220451 1 18201168714539835312 22061861 79 17095241410788578410 22079108 93 10807929375244538717 22224240 67 12607403312999358205 2297311 6 14923950068041053641 23402539 116 18411982451331666233 23402655 69 7997963571078733544 23590187 198 18343868809554503283 2767999 5 10519982639176029866 2916195 48 13039182593845801186 29717793 49 18187364320394203892 312425 54 17632583703960303346 314194 84 18336272318294306200 32948 21 15285354016298942900 351380 3 18333734615123628970 465052 167 18260277339132185306 49783359 22 17775846808909871127 5104073 3 17489030486753721643 559249 180 18343018892110376951 9971528 1 18261671579431273708 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 16.04 1.66 1.25 3.93 0.12 0.06 -8.04 1.28 1.24 -0.57 -1.36 -0.18 -0.66 > <PUBCHEM_SHAPE_SELFOVERLAP> 586.121 > <PUBCHEM_SHAPE_VOLUME> 201.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0002221 (2,6,10-Trimethylundecanoic acid)
