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Showing structure for CHEM029171: 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone
11742190 -OEChem-09042106473D 58 59 0 0 0 0 0 0 0999 V2000 -1.7397 -0.9617 -1.7820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7228 -1.7407 1.8798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4677 -3.5046 -1.2898 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8259 1.6226 1.9262 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9897 1.6161 0.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9206 3.4453 -0.6084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9615 2.0018 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 -0.5036 -0.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2356 -1.3446 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 3.9535 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 0.9469 -0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0036 -1.5325 -0.5711 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7621 1.7899 -2.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5160 -1.9200 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 -2.3107 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8991 3.2556 0.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5461 -2.6982 1.9048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.8936 1.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7591 2.5408 0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2692 -2.5287 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 2.3761 -0.2889 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2063 1.8672 2.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3772 -1.5618 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6001 -1.7395 -0.7677 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7520 -0.8559 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7420 -0.0291 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8226 -0.8695 -1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 0.8071 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9130 -0.0331 -1.1556 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 0.8051 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5585 3.5643 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3708 4.0820 -1.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2930 -0.8641 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2393 -0.6757 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5715 5.0221 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8922 3.8811 -1.1872 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3538 1.1577 0.7984 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4590 0.7844 -2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6809 2.0435 -3.0826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 2.4506 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4645 3.3562 1.8226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 -3.1549 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5576 -3.5024 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 3.2536 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2381 1.4995 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1382 2.2251 -0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1184 0.7890 2.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8550 2.0183 3.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 2.2676 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 -1.2000 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1155 -0.7313 0.3979 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1402 -0.9196 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7961 -2.5808 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 -0.0133 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8328 -1.5160 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7522 -0.0447 -1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6562 2.1298 1.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6431 1.4797 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 50 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 20 2 0 0 0 0 4 28 1 0 0 0 0 4 57 1 0 0 0 0 5 30 1 0 0 0 0 5 58 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 16 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 2 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 2 0 0 0 0 23 51 1 0 0 0 0 24 25 1 0 0 0 0 24 53 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11742190 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 62 133 132 215 187 148 154 11 203 185 135 47 101 206 164 128 27 212 210 114 177 129 72 225 107 152 43 211 116 161 216 103 35 108 98 92 81 186 106 110 20 199 97 58 143 80 140 96 220 147 180 192 156 126 74 68 136 91 168 93 193 150 134 198 75 222 159 113 61 63 179 30 82 171 28 197 65 142 146 184 196 157 194 162 4 52 137 183 115 151 95 104 118 221 213 55 76 51 160 112 207 111 60 141 208 53 178 45 34 224 83 85 191 130 89 64 202 99 14 9 124 176 155 223 41 29 120 158 214 144 13 24 121 31 131 138 73 57 149 37 217 25 84 153 46 100 218 109 169 19 165 90 219 204 59 33 174 56 175 88 189 36 122 201 87 123 79 2 188 139 125 163 26 195 66 127 173 42 78 94 181 16 32 200 49 170 86 145 39 50 12 5 119 48 67 182 117 205 15 190 21 69 17 54 10 166 209 44 6 40 71 70 7 3 105 38 77 167 102 172 22 18 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 43 1 -0.53 10 0.14 11 -0.29 12 0.08 13 0.14 14 0.08 15 0.09 16 -0.29 17 -0.15 18 -0.15 19 -0.28 2 -0.53 20 0.47 21 0.14 22 0.14 23 -0.14 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 0.08 29 -0.15 3 -0.57 30 0.08 37 0.15 4 -0.53 41 0.15 42 0.15 43 0.15 5 -0.53 50 0.45 51 0.15 52 0.45 53 0.15 54 0.15 55 0.15 56 0.15 57 0.45 58 0.45 6 0.14 7 -0.28 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 13 hydrophobe 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 19 21 22 hydrophobe 4 6 7 10 16 hydrophobe 6 25 26 27 28 29 30 rings 6 9 12 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <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> 183 > <PUBCHEM_CONFORMER_ID> 00B32BEE00000001 > <PUBCHEM_MMFF94_ENERGY> 77.691 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.756 > <PUBCHEM_SHAPE_FINGERPRINT> 10290309 65 18410017606694165434 11112241 14 17058624464921431848 12788726 201 18411413995003084920 13402501 40 18341612641922569497 13726171 33 18409733932752072936 13947920 24 18342739624330242560 14251757 5 18334575780173693560 14347329 18 18411415095021010584 14363568 33 17689170314554499809 14931854 50 18197485247861434637 15001296 14 17973741460670400300 15484559 13 15468370741635188568 15575132 122 18410581695097983916 16067689 391 17127630670096466742 16067690 210 18115291388980927456 161222 619 17199631338385003152 16992787 43 18266453202021366101 21033648 144 17774155842411816198 21033648 29 18341888632574469050 21795232 40 17127591413641940992 22956985 138 16889221794235400099 437795 96 17983841565829815288 469060 322 17896341201913963281 50150288 127 16269974246536162913 508706 21 18410005576310427363 7288768 16 18042971978263125871 9981440 41 18335141947253305259 > <PUBCHEM_SHAPE_MULTIPOLES> 588.04 12.89 4.82 1.88 20.97 1.32 0.18 5.51 -1.4 -5.25 0.74 -0.91 0.03 3.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 1235.684 > <PUBCHEM_SHAPE_VOLUME> 331.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029171: 3'-Geranyl-2',3,4,4'-tetrahydroxychalcone
