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Showing structure for CHEM025097: (Z,Z)-3,6-Dodecadien-1-ol
12352610 -OEChem-09042103253D 35 34 0 0 0 0 0 0 0999 V2000 -3.8469 -2.2401 -0.7737 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 0.2817 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2871 -0.2497 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1178 1.0588 -0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1014 -1.0373 0.6892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 1.5966 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3733 -1.6024 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3745 1.2916 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6368 1.8416 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4940 0.7530 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6098 -0.5850 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7512 0.5040 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0090 -1.6127 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4082 -0.5596 0.6764 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 0.9292 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0494 -0.8943 -1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8827 0.5881 -0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6921 1.9064 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8876 0.4135 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3638 -0.3884 1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4998 -1.8620 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9678 2.2789 0.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0133 -0.8013 -0.3063 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1427 -2.2833 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9405 -2.1600 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4841 0.6187 -1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4109 2.5611 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1753 2.3955 -0.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0567 0.1499 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5111 -0.1323 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0794 -1.0897 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1960 1.1133 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5497 -1.1443 -1.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6532 -2.3832 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -2.6685 -0.0333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 35 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 14 1 0 0 0 0 2 15 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 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 2 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12352610 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 82 6 106 61 30 231 91 109 29 153 89 225 57 246 35 124 53 142 20 152 45 5 21 3 140 33 77 70 17 192 191 245 51 168 52 12 160 210 39 136 139 19 157 135 31 203 95 104 86 24 119 187 239 138 27 243 103 211 69 79 58 175 38 42 64 206 196 18 36 205 236 40 110 247 150 54 100 71 185 125 32 8 115 72 46 121 249 204 4 183 60 81 194 94 219 102 73 235 226 23 16 172 179 132 74 169 149 242 59 48 174 83 120 26 170 232 133 201 195 216 7 122 78 118 244 143 10 240 9 129 200 193 123 248 127 214 117 218 212 229 75 131 2 85 234 223 163 166 99 80 47 180 141 114 41 13 15 198 101 43 224 44 107 164 112 96 159 98 63 67 233 144 220 22 56 25 230 97 217 189 158 208 128 238 154 241 167 113 37 65 50 184 155 147 11 111 178 14 237 55 171 177 34 87 173 221 28 134 130 202 90 137 162 165 148 108 190 68 161 62 227 146 197 76 151 186 199 188 116 222 182 176 92 145 209 66 93 228 207 105 156 213 181 49 215 88 126 84 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 -0.29 11 0.14 12 -0.29 13 0.28 22 0.15 26 0.15 29 0.15 32 0.15 35 0.4 4 0.14 6 -0.29 8 -0.29 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 7 hydrophobe 5 2 3 4 5 6 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00BC7C6200000001 > <PUBCHEM_MMFF94_ENERGY> -0.5505 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 100836 57 10447925079402881680 10753850 27 18260263079597955291 11046707 91 18411138047923707089 11159736 12 18339642342918715141 117890 112 9367338229022064930 12555020 224 17894348908430416323 12596602 18 17918273139142216666 13887833 79 14201666525262328138 14123255 352 10159699088053959715 14123256 34 18335148578814308586 1420 369 18410294722104100874 14251732 16 18341891922814836512 14251752 14 17385997330937149037 15188451 53 17703783756575275607 15501527 16 10015860989798590325 15880784 105 18343866627906413320 17834072 33 18335426789795215884 20281389 69 11743840240128820586 20526848 3 9439409033905005475 20621476 21 16517111707746379739 20621476 51 17916014853691200143 20621476 91 18342442764849080226 20645477 70 17313392287024081880 20871999 31 15791728568626918884 22896161 15 18408042906249918856 23402539 116 17894632521804941789 23402655 69 7997969064083422752 23403322 49 18333733524581776105 270888 7 9583528607163504643 351380 3 18260832600513846331 4259306 186 17676488328527774226 441001 317 9007051370574801236 49783359 22 18342737412026192280 559249 180 18408603631088560033 57483677 66 18408041810231548056 76465 3 18410855499125992725 > <PUBCHEM_SHAPE_MULTIPOLES> 261.66 14.7 2.17 0.85 10.37 0.48 -0.01 12.14 -1.35 -1.19 0.35 -0.19 0.08 -0.97 > <PUBCHEM_SHAPE_SELFOVERLAP> 474.728 > <PUBCHEM_SHAPE_VOLUME> 167 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025097: (Z,Z)-3,6-Dodecadien-1-ol
