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Showing structure for CHEM022872: Luteolinidin 3-glucoside
21604000 -OEChem-03252317063D 52 55 0 1 0 0 0 0 0999 V2000 2.9768 0.5260 0.5528 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 -0.6123 -1.3664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2691 2.0561 -1.3672 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1482 2.0815 1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8988 -0.3229 -2.4363 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5322 0.7341 3.2574 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3139 -1.2053 0.0649 O 0 3 0 0 0 0 0 0 0 0 0 0 0.9848 -4.5740 0.9268 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9187 0.0694 1.8688 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9550 1.7643 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5474 1.0954 -0.5949 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0424 1.7889 0.6705 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3874 0.5436 -1.4238 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0502 0.8965 1.4198 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4147 -0.2552 -0.5564 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4437 1.6123 2.6226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 -1.3412 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0032 -0.8669 -0.6717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -2.5869 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9805 -1.6456 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 0.4308 -1.2113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 -3.3600 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6490 -2.8899 0.4946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 -0.0475 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6521 0.8582 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0330 0.4290 -0.3460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8310 0.0249 0.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5533 1.2792 -1.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 0.4711 0.8191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8716 1.7250 -1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6695 1.3211 -0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2635 0.3032 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5725 2.7438 0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8623 1.3568 -1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 -0.0191 1.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9119 -1.1654 -0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8858 2.5003 2.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 1.9047 3.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6539 2.7661 -1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5639 1.2394 1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3693 -1.0531 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1548 1.2113 4.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6495 -2.9743 -0.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3619 1.0586 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4152 -3.4872 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9311 1.8358 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4241 -0.6366 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9313 -4.7400 0.7765 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9784 1.5897 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2671 2.3811 -1.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3933 -0.5150 2.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1399 2.3422 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 13 1 0 0 0 0 5 41 1 0 0 0 0 6 16 1 0 0 0 0 6 42 1 0 0 0 0 7 20 1 0 0 0 0 7 24 2 0 0 0 0 8 22 1 0 0 0 0 8 48 1 0 0 0 0 9 29 1 0 0 0 0 9 51 1 0 0 0 0 10 31 1 0 0 0 0 10 52 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 20 23 1 0 0 0 0 21 25 2 0 0 0 0 21 44 1 0 0 0 0 22 23 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 47 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 21604000 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 165 139 137 15 196 151 207 204 159 78 190 77 53 86 40 183 182 164 95 157 211 24 18 122 19 147 113 23 134 173 174 104 156 189 71 205 26 176 38 61 133 116 87 202 121 2 90 83 10 123 55 115 43 206 125 119 185 111 32 169 21 84 48 3 136 13 179 9 186 191 82 50 138 153 45 17 142 80 34 150 22 31 37 166 16 46 108 102 99 66 35 177 192 109 107 8 199 181 158 140 195 76 5 36 214 213 146 106 44 167 103 131 135 11 154 145 85 215 127 149 178 170 14 63 100 193 52 198 20 4 155 110 148 210 97 6 57 7 25 124 197 65 141 93 101 118 74 201 194 27 208 203 144 62 114 68 88 12 130 132 33 112 163 29 70 79 172 160 67 69 129 64 81 56 117 39 89 184 92 73 120 94 58 209 200 152 128 91 96 162 168 187 188 105 72 126 60 171 161 49 143 51 175 98 212 54 59 180 75 41 47 30 28 42 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.03 19 -0.15 2 -0.36 20 0.92 21 -0.18 22 0.08 23 -0.15 24 0.85 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 0.08 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.68 50 0.15 51 0.45 52 0.45 6 -0.68 7 -0.87 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 18 19 20 22 23 rings 6 26 27 28 29 30 31 rings 6 7 18 20 21 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 58 > <PUBCHEM_CONFORMER_ID> 0149A6A000000001 > <PUBCHEM_MMFF94_ENERGY> 100.2877 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.372 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894636967676244581 10006869 2 18198053690977553285 10074138 170 17823412888966824227 10165383 225 18408890629271777454 11070050 100 18410288099259529146 12107698 1 16988849337043334640 12373685 5 16660634169187747123 12422481 6 17531796970542031527 12596602 18 17022619775606848465 12623949 98 13335003964359253848 12730499 353 18410582746969618503 13540713 4 17534053074366459735 13726171 33 18047761687454398368 13955234 65 18191865622172529107 14068700 675 12247692556465385594 14068700 686 18189618238059530013 14294032 229 18264216970598692239 14461889 52 18041007233021562675 14681490 219 16988844968819060737 146900 427 18272652299526705499 15064986 96 17752456812823104274 15183329 4 14908185252673010489 15510800 12 10809342200621510249 17913733 40 18409175385535378667 1813 80 8574433166044774515 19301679 30 11602820160564259999 1979834 28 18113621140565473791 20505436 4 17530968038365797762 20554085 129 18411412912560471675 21033648 29 18339922735764120728 21130935 74 18117285762405090611 21585482 310 9007053599948314209 221357 26 17060345098067271008 22149856 69 17970935305644205073 22224240 67 18335703862467059535 23559900 14 17461721689101482687 249999 5 18261954024970496394 2838139 119 17846776295454432276 3388396 114 14044896117681552986 3411729 13 18114460067932568667 3459 39 18335410296650937135 4340502 62 18334859389949617015 437795 51 17989211469087496643 5104073 3 17897170114013150249 5385378 56 18335420114957004303 57124632 79 18262227816308496266 58902169 19 15841554063295100892 59682541 52 16630531713302442220 6086070 43 17775284997550590530 6695519 79 18265640748426606091 6697151 62 17322645507002651383 7808743 9 18261955279680338156 9658208 31 18339087081004941190 > <PUBCHEM_SHAPE_MULTIPOLES> 579.27 17.61 3.17 2.02 18.18 4.1 1.08 -16.52 1.22 -2.04 0.85 -2.41 -0.93 1.63 > <PUBCHEM_SHAPE_SELFOVERLAP> 1267.318 > <PUBCHEM_SHAPE_VOLUME> 310.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022872: Luteolinidin 3-glucoside
