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Showing structure for CHEM026454: cis-[6]-Shogaol
5281794 -OEChem-10111920443D 44 44 0 0 0 0 0 0 0999 V2000 3.3937 0.8995 -0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3359 -2.8104 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7431 1.3467 2.0613 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6426 2.4523 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2590 2.5859 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5210 1.3782 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3710 2.9819 -1.1157 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 -2.9096 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9548 -2.5044 -1.4595 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9890 -1.7700 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9331 -0.0001 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0012 3.1555 -1.7519 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 -2.0823 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5866 -0.7223 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9018 -0.9557 -0.6620 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6547 -1.5596 1.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4961 0.0973 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.5068 2.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1697 0.3217 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6719 0.6024 -1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1641 3.4160 0.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5132 2.2224 2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 1.6520 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 3.3531 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4849 1.3619 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7587 1.6435 -0.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9082 2.2210 -1.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 3.9189 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1630 -3.7433 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0486 -3.2984 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6918 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3595 -3.3479 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8136 -0.4099 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 3.9312 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1041 3.4480 -2.8015 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5686 2.2218 -1.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 -0.3288 -1.6378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1115 -1.1785 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -2.2027 1.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -0.3383 3.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3501 1.8160 1.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7822 0.7208 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1348 -0.3839 -2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 1.3384 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 13 2 0 0 0 0 3 19 1 0 0 0 0 3 41 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 14 2 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5281794 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 34 117 97 28 67 87 202 21 105 227 160 92 45 63 35 77 222 181 8 76 23 71 223 193 15 137 100 51 170 211 127 57 49 204 53 6 221 151 22 108 176 56 162 191 114 163 74 44 201 89 62 12 206 135 41 209 150 214 9 152 226 3 128 121 32 64 159 18 154 25 199 30 228 47 180 220 189 123 168 59 145 50 40 60 36 147 78 157 198 14 69 42 134 7 185 99 29 113 70 116 31 169 119 38 73 2 178 68 104 138 218 132 144 187 120 165 86 200 61 19 203 98 52 1 79 4 13 96 75 133 217 179 84 65 109 26 85 72 24 188 205 182 183 103 186 212 82 39 5 229 111 88 43 27 33 208 146 126 112 190 16 20 207 195 171 124 58 54 93 224 130 141 167 177 11 158 91 102 48 129 215 197 118 101 156 95 143 107 122 94 140 192 81 46 17 142 174 80 219 161 225 173 196 139 184 83 131 110 149 213 55 194 155 216 166 175 37 210 148 106 66 125 172 153 115 136 90 164 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.36 10 -0.14 11 -0.29 13 0.49 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.57 20 0.28 3 -0.53 33 0.15 37 0.15 38 0.15 39 0.15 40 0.15 41 0.45 6 0.14 8 0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 donor 5 4 5 6 7 11 hydrophobe 6 10 15 16 17 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 15 > <PUBCHEM_CONFORMER_ID> 0050980200000022 > <PUBCHEM_MMFF94_ENERGY> 39.5945 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18057342607791030225 10498660 4 18342167891231848055 128993 33 18051413968137614057 13994607 96 17244464998511515820 14251745 187 18272379684714072612 14251751 93 18116439129123010852 14251757 17 17626129459278513950 14251764 3 15653228372002593413 14386348 128 18127131866465003769 14713325 29 18193022445933313838 17492 54 18115036306477848205 17921350 177 16018892910680306564 18981168 100 18126545843693911301 19930381 70 15386424827211875134 21524375 3 18198336252586524191 23419403 2 17203334455203427448 238 59 17329684554351479869 35225 105 18058432241031020557 3524813 1 18060143141184673435 3797600 57 16447336596240724341 44154327 71 18263651675640132317 445580 8 18187658984983709885 6287921 2 17340131447675350265 81228 2 18339063969764114043 9925002 15 14244146591146390064 > <PUBCHEM_SHAPE_MULTIPOLES> 393.98 5.42 4.11 1.88 0.22 0.17 0.23 -2.59 0 2.07 -1.55 -1.28 -0.7 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 790.217 > <PUBCHEM_SHAPE_VOLUME> 231.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026454: cis-[6]-Shogaol
