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InChI=1/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19+,21+/m0/s1 c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O C01[X(C21H20O12)] 153 C01 535 OC[C@@H]1O[C@@H](Oc2ccc(cc2O)c2oc3cc(O)cc(c3c(=O)c2O)O)[C@@H]([C@@H]([C@@H]1O)O)O OC[C@@H]1O[C@@H](O[C]2[CH][CH][C]([CH][C]2O)C2=C(O)[C]([O])[C]3[C]([CH][C]([CH][C]3O)O)O2)[C@@H]([C@@H]([C@@H]1O)O)O [O][C]1[C]2[C](O)[CH][C](O)[CH][C]2OC(=C1O)[C]3[CH][CH][C](O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]4O)[C](O)[CH]3 InChIKey=OIUBYZLTFSLSBY-NFUAGSSKSA-N InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19+,21+/m0/s1 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26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 8 8 8 8 8 8 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 15.99491 15.99491 15.99491 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6043.7823 38075.0722 43162.4423 1.00000 0.00014 -0.00023 -0.00014 1.00000 -0.00234 0.00023 0.00234 1.00000 1 0.01433 0.00227 0.00201 0.29861 0.04740 0.04181 15.04 28.91 39.14 52.50 73.70 102.57 117.46 126.17 157.08 173.79 187.29 206.53 227.76 257.15 304.72 328.53 332.15 335.42 355.48 383.75 393.30 409.66 411.87 427.67 442.88 455.43 462.80 485.72 499.37 521.56 540.08 547.41 586.69 593.49 602.56 617.05 630.85 637.92 661.66 698.36 713.57 743.82 749.09 776.25 810.63 822.59 850.08 873.12 885.97 908.93 949.82 990.19 1001.63 1033.95 1045.55 1060.17 1075.24 1082.62 1103.84 1114.44 1132.00 1160.44 1167.41 1198.80 1234.96 1279.66 1306.12 1313.35 1315.06 1328.54 1373.17 1412.70 1448.06 1458.22 1466.13 1556.13 1571.65 1590.93 1594.80 1619.64 1656.24 1663.14 1719.61 1730.31 1754.14 1764.79 1766.88 1773.82 1805.50 1817.21 1838.05 1850.39 1865.40 1901.19 1909.49 1910.84 1921.45 1942.20 1965.48 1974.57 1988.06 2012.02 2021.27 2032.67 2038.68 2053.94 2085.72 2088.26 2112.01 2136.10 2165.02 2169.43 2194.86 2209.35 2210.25 2216.01 2255.32 2267.06 2281.37 2291.51 2319.49 2333.23 2347.56 2383.06 2394.26 2415.86 2439.83 2548.64 2562.97 2622.02 2629.40 2671.44 2709.67 4576.33 4615.03 4631.09 4669.71 4695.00 4707.73 4729.77 4864.45 4913.93 4927.69 4934.05 4964.98 5603.26 5767.95 5856.02 5901.53 5909.85 5911.83 5915.03 5931.15 0.437517 0.465178 0.466122 0.377744 -1704.742888 -1704.715228 -1704.714284 -1704.802662 2.964213D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@@H]([C@@H]([C@@H](O4)CO)O)O)O C04349676 RHF 6-31G(d) (6D,10F) C1 464.095476 |X|Y|Z| 55.909574 20.300601 141.046950 54.298303 23 6 8 20 3 |36.858105| |13.767989|36.858105| |7.970273|13.784365|36.858105| |6.887815|7.925480|13.707150|36.858105| |7.924328|6.852979|7.934402|13.799835|36.858105| |13.679147|7.898571|6.863890|7.931245|13.678853|36.858105| |7.680898|5.069843|4.478620|5.061239|7.615919|12.886272|36.858105| |5.114729|3.874731|3.667360|4.304320|6.229646|7.525296|14.242544|36.858105| |3.898072|3.082788|2.889932|3.242455|4.229447|4.944067|7.817014|13.036784|36.858105| |3.188042|2.640490|2.542056|2.870290|3.614173|3.932355|5.402432|8.224757|15.596248|73.516695| |3.833608|3.003286|2.716203|2.915891|3.651605|4.479562|6.830332|7.736820|13.231518|14.352329|36.858105| |3.021177|2.478252|2.265201|2.397806|2.876014|3.366474|4.534551|5.027382|7.612145|11.667889|13.475150|36.858105| |2.815665|2.342622|2.113328|2.183815|2.549580|2.993995|3.814245|3.905937|5.077275|7.921651|7.877091|13.822538|36.858105| |3.139474|2.581757|2.270021|2.296367|2.660443|3.214786|4.022046|3.811018|4.524637|6.732892|6.873963|7.955918|13.660538|36.858105| |4.050707|3.174767|2.709632|2.721562|3.211902|4.097352|5.294615|4.602092|5.107773|7.080588|7.830793|6.782982|7.830194|13.747399|36.858105| |4.737666|3.532500|3.049539|3.170389|3.949984|5.247461|8.033480|6.894718|7.794194|9.442842|13.643684|7.892849|6.882708|8.049531|13.801831|36.858105| |7.036581|4.671303|3.878601|4.028285|5.258751|8.102108|14.015265|8.150129|6.865727|8.478305|8.029481|5.227123|4.641346|5.329124|8.214637|14.249911|73.516695| |2.756625|2.339991|2.058809|2.048809|2.309893|2.735450|3.229708|3.031253|3.434286|5.328613|4.636564|5.256742|8.008585|14.240211|8.209495|5.333446|7.299695|73.516695| |2.596816|2.188497|2.046530|2.189826|2.596865|2.915800|3.768148|4.399418|6.618165|12.578489|7.980144|14.386532|8.196514|5.298118|4.609906|5.239724|7.120248|7.202136|73.516695| |4.403498|3.606339|3.646698|4.540736|6.544277|6.365309|8.053274|14.146585|8.024742|12.841856|5.196343|3.909658|3.136889|3.018708|3.472579|4.636654|9.420583|4.449620|6.576191|73.516695| |4.629458|5.232231|7.992132|14.118261|8.103783|5.253896|3.926190|3.612467|2.836763|4.630933|2.526685|2.131684|1.941938|2.010164|2.318229|2.660964|5.711696|3.218655|3.537450|7.140567|73.516695| |5.184303|7.835589|13.873953|8.138059|5.264829|4.594922|3.387164|2.917186|2.397886|3.842806|2.271672|1.947592|1.837710|1.963780|2.287578|2.507017|5.408373|3.223018|3.171487|5.249449|12.621246|73.516695| |4.396267|6.300849|7.971107|5.501607|4.094632|3.800857|2.949710|2.581029|2.172181|3.511359|2.078129|1.806899|1.719395|1.837682|2.117511|2.284472|4.823574|3.047000|2.954870|4.628924|8.933100|24.099749|36.858105| |4.541615|6.218203|7.492296|5.528110|4.248173|3.970396|3.086624|2.718916|2.274319|3.680689|2.157791|1.868919|1.767160|1.879033|2.164796|2.357313|4.981594|3.096820|3.062029|4.915186|8.807235|16.611686|17.600791|0.500000| |3.292704|4.251425|5.260154|4.301485|3.315269|3.009485|2.444853|2.208973|1.895315|3.119907|1.806411|1.595611|1.520621|1.608291|1.818994|1.949184|4.009871|2.685681|2.643869|4.030650|7.857293|14.416181|12.460895|0.244893|36.858105| |3.186097|3.989762|5.190177|4.598131|3.470711|3.029371|2.463876|2.259193|1.927071|3.194968|1.812091|1.597885|1.510342|1.583531|1.785018|1.932597|3.969229|2.629038|2.664618|4.204308|9.116581|13.721400|8.898128|0.206309|17.539437|0.500000| |2.939852|3.723272|4.380661|3.635684|2.896082|2.675483|2.216006|2.000496|1.741953|2.870002|1.680776|1.498170|1.441305|1.531306|1.723223|1.820596|3.708127|2.582000|2.480865|3.605822|6.630145|11.316121|7.545409|0.153115|12.450442|0.247013|36.858105| 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|2.427425|2.934846|3.365781|2.960949|2.442253|2.258652|1.921811|1.766692|1.559653|2.598569|1.503545|1.354879|1.305479|1.377159|1.530400|1.609852|3.225451|2.333086|2.262898|3.206914|5.544713|7.896730|5.085425|0.116865|7.914228|0.192710|13.602995|0.263112|7.913826|0.193764|5.097632|0.128730|8.302327|3.876221|5.581862|12.272011|73.516695| |2.853223|3.522388|4.039582|3.439547|2.808379|2.614726|2.188486|2.003291|1.745842|2.896345|1.670591|1.490967|1.426572|1.503833|1.683908|1.790657|3.626800|2.525807|2.483499|3.653819|6.216816|9.449194|7.887485|0.203623|13.575263|0.258647|8.057253|0.161756|6.193786|0.130124|5.316254|0.124136|11.483429|4.064351|6.022192|11.249787|12.752801|73.516695| 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|5.626604|4.949149|5.671326|9.028355|17.808309|8.837678|6.947587|6.753613|4.515332|7.083105|3.688737|2.919556|2.534848|2.577281|3.036712|3.775771|8.434100|3.955064|4.791838|14.786231|13.273123|7.609650|3.455392|0.099633|2.945352|0.087283|2.601304|0.077066|2.402091|0.062652|2.704455|0.081737|5.343215|2.370421|4.497525|3.775928|3.998509|4.514366|0.123599|0.107526|0.500000| |2.431143|2.070616|1.888267|1.946898|2.235895|2.563825|3.150245|3.258729|4.123923|6.843758|5.621369|8.983028|17.728569|8.824044|5.590198|4.957916|6.539306|12.760334|13.301164|4.850294|3.120178|2.960207|1.568308|0.044707|1.400880|0.038670|1.333295|0.037832|1.350192|0.036465|1.503691|0.043549|2.797709|1.502604|2.968733|2.271714|2.162005|2.349704|0.073163|0.054722|0.062089|0.500000| |4.299997|3.396473|2.821616|2.752830|3.169596|4.071739|4.858601|4.023422|4.154129|5.931869|5.595155|4.910026|5.596456|8.881619|17.781322|8.893650|13.220629|13.239905|6.508264|5.585504|4.133699|4.246476|2.218719|0.062511|1.891037|0.051045|1.804211|0.051290|1.877129|0.050456|2.198936|0.064795|4.090641|2.238310|4.709288|3.103043|2.832109|3.106055|0.147894|0.090990|0.081276|0.123213|0.500000| |2.444567|2.105649|1.879346|1.881180|2.109993|2.450976|2.874652|2.770549|3.184634|5.091316|4.183823|5.032987|7.879650|10.040943|6.082913|4.470864|6.241143|35.735036|7.264061|4.144661|2.989887|2.968678|1.584430|0.044768|1.409167|0.038428|1.356322|0.038377|1.397883|0.037936|1.569967|0.045447|2.887159|1.602233|3.215559|2.358806|2.192827|2.366433|0.075833|0.057002|0.057035|0.231898|0.151599|0.500000| |2.667108|2.246876|2.126420|2.312066|2.775559|3.070762|4.009976|4.984527|8.024347|18.161166|7.914376|10.123234|6.084744|4.455719|4.174362|5.027584|7.182211|6.184597|35.331958|7.608119|3.752851|3.283101|1.713237|0.049498|1.534547|0.043216|1.431726|0.040838|1.411111|0.037772|1.558284|0.045232|2.953244|1.508016|2.923429|2.355677|2.321575|2.557614|0.075799|0.057173|0.081544|0.151845|0.094146|0.095732|0.500000| |3.639529|3.059656|3.087991|3.728019|4.950315|4.861229|6.118101|10.227116|8.330758|16.255801|5.128986|4.032563|3.162080|2.944688|3.270849|4.277820|8.066711|4.341911|7.122480|35.502326|6.092914|4.589373|2.314899|0.068121|2.051579|0.059456|1.849237|0.053225|1.758126|0.046321|1.940997|0.056730|3.785977|1.795493|3.421197|2.881903|2.958990|3.345559|0.093364|0.073242|0.168420|0.077358|0.081084|0.064020|0.134045|0.500000| |4.216375|5.060833|7.962688|10.114742|6.081033|4.448735|3.396142|3.102799|2.510262|4.115408|2.282724|1.953785|1.803156|1.877190|2.152691|2.421393|5.135645|3.041461|3.244147|5.974719|35.713209|15.568650|5.871174|0.151942|5.397392|0.183358|4.493806|0.142049|3.630678|0.092083|3.869793|0.118356|7.646463|3.017441|5.278776|5.349874|6.526406|7.158265|0.094986|0.118518|0.152463|0.045537|0.060608|0.044208|0.053354|0.081457|0.500000| |3.155941|3.896870|3.613568|2.863533|2.527460|2.616917|2.237831|1.959718|1.750389|2.830871|1.764334|1.587625|1.572674|1.722955|1.952809|1.978538|3.995614|2.974990|2.576047|3.353262|4.615318|7.235125|4.960355|0.122157|4.323984|0.096910|4.561214|0.110778|6.660758|0.156740|8.951656|0.176093|13.511153|17.603738|16.399865|13.077670|6.677333|7.549615|0.086521|0.135198|0.061738|0.040366|0.058859|0.042961|0.040510|0.047972|0.077415|0.500000| |2.967000|3.616239|3.424815|2.762674|2.438524|2.501397|2.150427|1.884130|1.690205|2.735279|1.710317|1.544639|1.536396|1.687107|1.907485|1.920269|3.862369|2.928676|2.506015|3.216843|4.510820|6.905463|4.265306|0.100788|3.906555|0.090658|4.599305|0.119192|7.159825|0.206345|8.925309|0.208716|10.299942|17.523805|16.465580|11.737009|6.751138|6.390270|0.080949|0.121481|0.059998|0.039511|0.057724|0.042312|0.039326|0.046105|0.076155|0.300627|0.500000| |3.648244|4.297904|3.599685|2.872591|2.651419|2.894192|2.512377|2.143112|1.930482|3.069065|2.000360|1.796634|1.810347|2.037793|2.348411|2.314511|4.689103|3.559559|2.860960|3.550117|4.453245|6.502137|3.919428|0.099981|3.245893|0.077934|3.350037|0.088983|4.288103|0.112942|5.980868|0.155231|9.481843|9.823827|35.787376|7.273836|4.967779|5.386777|0.106279|0.156577|0.064152|0.046132|0.073201|0.050674|0.044504|0.050638|0.072348|0.235020|0.220109|0.500000| |2.356610|2.837823|3.009029|2.559428|2.189852|2.118898|1.827177|1.662318|1.486516|2.462250|1.459624|1.324587|1.293305|1.378853|1.530295|1.580895|3.146389|2.364117|2.198249|2.953589|4.510704|6.628152|4.559804|0.108339|5.602349|0.123553|7.494783|0.153410|9.933669|0.228590|5.951333|0.131840|9.047572|5.161508|6.683167|35.727911|14.405503|10.842272|0.061862|0.086611|0.055407|0.033537|0.044799|0.034660|0.034934|0.042715|0.079089|0.151100|0.144925|0.094985|0.500000| |2.360772|2.833496|3.224886|2.854122|2.372748|2.200786|1.881267|1.738196|1.537096|2.568674|1.478682|1.334506|1.284354|1.351224|1.497838|1.577350|3.151218|2.288119|2.234361|3.166671|5.334017|7.419866|5.026809|0.120669|8.080316|0.194830|9.934587|0.193106|6.690218|0.155863|4.659670|0.114371|8.124604|3.659482|5.305817|11.982963|35.644425|16.119275|0.060268|0.081800|0.060874|0.033274|0.043192|0.033653|0.035851|0.045766|0.096897|0.102209|0.097658|0.074707|0.224500|0.500000| 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