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Showing structure for CHEM005441: 2,6-DIMETHYLOCTANAL
5463910 -OEChem-09042108423D 31 30 0 1 0 0 0 0 0999 V2000 -3.2734 -1.7223 0.4231 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -0.5265 0.2209 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2685 0.3992 -0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1230 -0.0254 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1952 0.9738 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7922 0.0123 -0.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5967 0.5906 0.2604 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2474 -1.9527 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1024 1.3989 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6322 1.6142 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9949 -0.7621 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3705 -0.5752 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2754 0.4484 -1.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 1.4176 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1258 -0.0963 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3607 -1.0182 -0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 1.0317 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.9731 0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5634 -0.6777 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8802 0.0324 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6037 0.5329 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3469 -2.4325 0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -2.5772 -0.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1886 -1.9584 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1526 1.6462 0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 1.4455 1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 2.1706 -0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4045 2.6055 0.2100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6342 1.3309 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6665 1.6913 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0257 -0.8482 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 6 9 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5463910 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 22 212 128 23 50 132 109 235 54 2 152 116 93 234 210 40 72 114 209 7 26 223 3 227 180 60 35 206 173 127 105 146 219 15 124 41 89 200 135 207 224 44 86 92 218 143 98 28 161 103 121 4 11 214 27 154 110 85 221 63 222 171 83 194 160 215 153 231 64 56 213 45 71 220 189 12 141 112 175 230 138 177 39 129 208 30 118 55 111 181 102 67 191 133 228 13 162 95 225 165 217 65 157 108 169 178 73 80 136 37 179 201 193 59 151 211 183 137 25 233 21 174 34 81 78 205 24 53 74 232 117 203 88 202 32 188 134 20 147 10 192 17 176 126 119 144 186 31 226 187 77 184 190 101 229 1 104 90 123 36 29 216 159 204 158 145 87 100 163 149 42 150 9 164 47 79 199 156 99 8 46 166 185 122 167 52 148 70 155 84 68 139 198 107 38 94 51 125 18 172 97 96 48 19 170 6 106 131 142 58 115 66 69 195 62 5 120 196 113 16 61 82 91 130 197 49 168 57 75 43 182 14 140 33 76 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.57 11 0.45 31 0.06 7 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 10 hydrophobe 1 8 hydrophobe 1 9 hydrophobe 3 2 3 6 hydrophobe 3 4 5 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00535F6600000016 > <PUBCHEM_MMFF94_ENERGY> 8.8778 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.771 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18187641384645496205 10608611 8 18411134701854098140 11062470 55 18334295335968028196 12500047 106 18411131399219250949 12932764 1 17532089406048116204 13296908 3 18272373048731143990 14325111 11 18411136917988306812 14415576 193 18410295809295465812 14445660 50 18342464711857837945 170605 34 18409728465679911506 17834074 16 18413108368069880638 18186145 218 18040715814477915742 190213 19 17561365071727595768 19050596 39 18410571760696067048 20279233 1 18410857624918357567 20645477 56 18261111816749592573 20645477 70 17988078868382994894 20711985 327 17022623091489886772 22169311 21 18409725123567614255 22485316 2 18408319964897748105 22959321 105 18410292527470914069 23402539 116 17967524671486521836 23402655 69 18341895156397683116 23559900 14 18341327778575572730 3248919 1 17488744462984533515 3312278 4 18342460326606376033 449060 50 18411703162377154277 58051976 378 18340767134597518438 93112 12 18339081475692148949 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 8.23 1.8 0.68 0.96 0.47 0 -1.43 -0.22 -0.22 0 0.01 0.01 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 398.908 > <PUBCHEM_SHAPE_VOLUME> 142.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005441: 2,6-DIMETHYLOCTANAL
