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InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1 c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C01[X(C21H21O11)] 153 C01 522 OC[C@H]1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(c(c2)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]1O[C@@H](O[C]2[CH][C]3[C]([CH][C]([CH][C]3O[C]2[C]2[CH][CH][C]([C]([CH]2)O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O OC[C@H]1O[C@@H](O[C]2[CH][C]3[C](O)[CH][C](O)[CH][C]3O[C]2[C]4[CH][CH][C](O)[C](O)[CH]4)[C@H](O)[C@@H](O)[C@@H]1O InChIKey=NXZNDBIGZLNLAD-GQUPQBGVSA-N InChI=1S/C21H21O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-29H,7H2/t16-,17-,18+,19-,21-/m1/s1 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42.9934 41.7542 206.3072 20.0627 65.5748 245.9674 414.6811 78.2869 112.5916 627.1610 75.6044 454.2760 466.3643 81.7325 603.5378 707.3141 283.9112 7.8155 20.4651 19.7115 35.9485 553.6231 46.6198 36.4942 49.4598 31.0256 53.9518 262.4670 678.7708 9.2107 53.7905 30.2413 513.0013 237.2551 321.0880 604.2379 24.5300 382.8358 144.1972 21.0786 104.2213 6.9300 29.7415 21.9231 33.4034 8.0321 10.2733 518.8399 8.6198 178.6771 7.0063 767.6332 75.4943 374.3414 146.4374 48.1695 105.6429 751.1641 2.5460 19.0248 3.5401 31.0254 12.0501 95.2653 22.1149 3.7773 0.4193 2.5868 4.2484 0.7093 13.5988 579.7383 314.0175 123.0153 273.1425 97.5899 113.6514 124.7713 65.6078 0.9392 4.3314 2.7905 4.8890 0.6841 5.0202 0.4485 0.8431 0.1031 1.5337 0.8707 1.6098 0.5353 1.9690 2.6916 7.4265 3.3713 3.7350 2.5746 1.7187 1.7614 1.0261 3.2484 0.9121 7.7014 7.2802 3.1820 1.4943 1.2232 0.8026 3.8583 5.2894 1.0577 1.0316 3.1379 13.3883 13.0288 3.2090 17.4537 6.2082 0.2819 35.2918 7.0956 29.4804 8.7180 2.7904 5.7779 3.7597 2.9006 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10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 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 6 6 6 6 6 6 8 8 8 8 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 8 8 8 1 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 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 1.00783 13779.1239 16051.9189 28632.8276 0.99997 0.00709 -0.00087 -0.00709 0.99997 -0.00210 0.00085 0.00211 1.00000 1 0.00629 0.00540 0.00302 0.13098 0.11243 0.06303 15.79 39.35 50.47 62.25 90.18 102.96 133.86 149.98 170.22 179.06 198.94 216.30 249.53 255.30 282.19 309.08 323.64 344.93 347.89 373.25 378.60 388.63 400.50 412.75 430.04 441.16 482.85 499.77 519.84 541.83 550.43 604.33 608.40 619.61 644.18 646.69 664.86 676.79 683.42 708.24 717.77 728.62 732.68 782.06 800.00 835.49 852.62 897.45 903.78 909.36 929.03 942.44 975.46 992.71 994.11 1008.16 1052.04 1061.21 1070.65 1117.00 1139.75 1156.02 1185.12 1248.09 1325.88 1352.58 1353.97 1371.37 1418.50 1424.72 1429.64 1560.50 1566.55 1569.76 1576.18 1592.48 1612.35 1649.30 1652.42 1689.25 1699.87 1723.18 1752.54 1761.66 1775.03 1788.78 1792.23 1814.53 1819.52 1830.25 1839.06 1847.60 1873.63 1879.35 1891.74 1919.38 1935.97 1947.88 1968.24 1981.42 1994.52 2011.98 2028.43 2033.89 2064.51 2072.67 2103.27 2107.28 2118.60 2131.50 2137.99 2151.87 2163.67 2185.08 2191.21 2231.07 2266.56 2286.05 2291.56 2299.26 2306.13 2334.61 2336.33 2364.75 2387.98 2392.17 2465.01 2523.19 2545.66 2563.17 2592.05 2639.65 4592.99 4609.77 4624.02 4640.56 4667.34 4671.41 4766.73 4881.34 4884.08 4900.09 4938.59 4956.97 5014.90 5661.79 5836.85 5873.20 5878.73 5889.53 5912.15 5920.57 5934.61 0.443662 0.470954 0.471898 0.385433 -1630.247014 -1630.219723 -1630.218779 -1630.305243 2.900017D-04 MUNgauss RevisionA2.0 retrievium 06-Jan-2021 DUDE c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C04097706 RHF 6-31G(d) (6D,10F) C1 449.108387 |X|Y|Z| 91.182281 84.015015 21.764099 55.038850 23 6 8 20 3 |36.858105| |13.798201|36.858105| |7.950125|13.773245|36.858105| |6.864222|7.899408|13.555784|36.858105| |7.885386|6.856353|7.930200|13.951677|36.858105| |13.666399|7.910361|6.844313|7.917174|13.521681|36.858105| |7.669985|5.086026|4.499340|5.117650|7.719487|13.127660|36.858105| |6.177973|4.277944|3.647850|3.863583|5.066314|7.462184|13.725586|36.858105| |4.298695|3.281565|2.921172|3.125662|3.949541|5.050787|7.995971|13.759826|36.858105| |3.680848|2.932959|2.725882|3.017720|3.839976|4.515083|6.854655|7.864210|13.709535|36.858105| |2.888250|2.405250|2.268027|2.483657|3.019540|3.378534|4.532096|5.079142|7.652116|13.355481|36.858105| |2.564905|2.193917|2.117622|2.348052|2.816075|3.008146|3.825790|3.942462|5.135528|7.900420|13.912773|36.858105| |2.675648|2.306584|2.272870|2.584099|3.134272|3.226018|4.032864|3.829095|4.584121|6.877165|7.926010|13.566510|36.858105| |3.232915|2.736021|2.715313|3.181468|4.045122|4.114591|5.312272|4.606162|5.188842|7.799913|6.718224|7.774215|13.665705|36.858105| |3.970677|3.182922|3.054221|3.542465|4.729813|5.268123|8.029511|6.876786|7.969194|13.547030|7.837636|6.901993|8.098574|13.923329|36.858105| |5.326244|4.061866|3.892589|4.688930|7.013341|8.206099|14.383443|8.173148|7.107305|8.080592|5.219738|4.642320|5.315587|8.168686|14.177727|73.516695| |2.325555|2.060023|2.062782|2.342448|2.754975|2.747589|3.245561|3.049092|3.479931|4.657473|5.269668|8.016064|14.424205|8.258016|5.382719|7.301753|73.516695| |2.604156|2.194536|2.049149|2.194430|2.597855|2.924785|3.761971|4.442330|6.545374|7.919612|14.388499|8.214594|5.284208|4.580419|5.209756|7.115922|7.213330|73.516695| |6.523922|4.538851|3.658547|3.630659|4.415504|6.393305|7.972973|14.000636|7.982665|5.202225|3.912055|3.144137|3.019147|3.466873|4.612926|9.460916|4.459446|6.578590|73.516695| |4.798673|3.730655|3.150497|3.140746|3.685379|4.777019|5.597174|8.165169|6.468660|4.527133|3.652560|2.944642|2.768871|3.072412|3.916558|7.556708|4.143046|6.433678|24.124624|36.858105| |4.699321|3.722894|3.257398|3.340753|3.970355|4.970773|5.753741|7.500623|6.003126|4.528311|3.645249|2.988081|2.852042|3.199176|4.059040|7.921218|4.273506|6.268600|16.632320|17.524462|0.500000| |4.341089|3.622603|3.012088|2.868362|3.176157|3.951148|4.149731|5.222146|4.350862|3.347821|2.848979|2.391927|2.272815|2.486971|3.018221|5.844721|3.499757|5.103406|14.128850|12.550414|0.245515|36.858105| |4.132480|3.474025|2.848742|2.675084|2.934614|3.659222|3.850491|4.867806|4.168755|3.202883|2.758603|2.317321|2.189868|2.376332|2.864760|5.490816|3.382978|5.000259|13.063629|8.955972|0.174306|17.549085|0.500000| |3.277062|2.873732|2.507099|2.427611|2.647603|3.111137|3.285188|3.968781|3.611640|2.925555|2.605563|2.215569|2.082335|2.224898|2.623742|4.910664|3.246585|4.791035|9.119326|7.719204|0.191830|12.468823|0.246206|36.858105| |3.223287|2.858517|2.549452|2.501983|2.725721|3.134027|3.277000|3.832393|3.475681|2.888845|2.572884|2.210734|2.095831|2.247995|2.634176|4.949822|3.278491|4.669655|8.375227|6.978237|0.205716|8.931955|0.174565|17.498920|0.500000| |2.838950|2.472298|2.191611|2.163424|2.389142|2.783029|3.066980|3.799391|3.748819|3.045986|2.808359|2.352965|2.151150|2.242738|2.630843|4.733094|3.341420|5.386024|8.190902|6.640968|0.161997|7.518513|0.187845|12.486529|0.248128|36.858105| |2.742690|2.395076|2.104451|2.057157|2.259045|2.644896|2.908738|3.614513|3.602931|2.919239|2.714594|2.276288|2.072600|2.148912|2.510604|4.500529|3.228704|5.266754|7.846137|5.813616|0.134223|6.796603|0.199672|8.927997|0.175093|17.507774|0.500000| |3.015866|2.550455|2.279093|2.308570|2.627530|3.089863|3.601927|4.685499|4.935333|3.889215|3.575211|2.878923|2.570465|2.667307|3.200929|5.600807|3.904222|6.989689|9.530688|8.045730|0.201583|6.574330|0.160121|7.653174|0.192262|12.499669|0.247115|36.858105| |2.981232|2.541071|2.312547|2.377923|2.716370|3.129283|3.628099|4.529930|4.702069|3.877575|3.560783|2.913844|2.630580|2.741284|3.266380|5.723493|4.004898|6.772542|8.770917|7.297804|0.220934|5.815831|0.133934|6.903121|0.205400|8.866056|0.174070|17.525830|0.500000| |3.719953|3.000666|2.610030|2.637431|3.075079|3.808109|4.653150|6.834563|7.009279|4.819900|4.110212|3.190904|2.865817|3.054154|3.844699|6.854819|4.257389|7.757042|15.090801|13.745255|0.259330|8.040117|0.201089|6.865360|0.165664|8.027945|0.200362|13.502101|0.257825|73.516695| |2.559887|2.194409|1.989077|2.029807|2.301823|2.651702|3.121280|3.950686|4.550129|3.802577|3.781423|3.029090|2.604550|2.600517|3.041520|5.089817|3.971341|8.033892|7.419843|5.234744|0.133857|4.458623|0.118928|4.930097|0.126289|7.480939|0.192847|12.584509|0.248451|14.427835|36.858105| |2.571987|2.185666|2.006861|2.090742|2.413869|2.758615|3.367059|4.242070|5.371803|4.727913|5.007154|3.828139|3.141038|3.055971|3.580843|5.700845|4.684468|11.540392|7.285241|4.781063|0.128088|3.800520|0.100530|3.908986|0.104841|5.051975|0.130698|7.971369|0.202791|12.345524|13.407810|73.516695| |2.398023|2.142765|1.943471|1.930579|2.105039|2.377038|2.582522|3.059943|3.074250|2.628791|2.498200|2.145074|1.963838|2.019429|2.308656|4.108364|3.097047|4.818260|6.227936|4.643383|0.124196|5.070965|0.128363|7.906101|0.203850|13.682927|0.257980|8.075428|0.205043|9.469070|6.434826|8.012108|73.516695| |2.879886|2.625943|2.300085|2.185374|2.319061|2.668391|2.733495|3.174548|2.912897|2.434704|2.207794|1.917162|1.814490|1.926209|2.223352|4.162519|2.872374|4.064989|7.065864|5.131820|0.129776|7.887224|0.201122|13.660707|0.258854|8.119394|0.208023|5.164909|0.131021|8.429832|3.902153|5.598146|11.985722|73.516695| |4.906452|4.289521|3.501895|3.218938|3.443580|4.217819|4.045728|4.607018|3.692038|2.982567|2.528019|2.182464|2.128339|2.364818|2.826292|5.667785|3.319548|4.413540|11.552000|7.876359|0.200814|13.636233|0.256658|8.107604|0.209486|5.123734|0.129834|4.612774|0.124106|9.391469|3.415224|5.435147|7.135560|11.910713|73.516695| |4.619643|5.293099|8.209479|14.079084|7.891131|5.175045|3.902575|3.098323|2.634116|2.613245|2.220645|2.149037|2.388650|2.887426|3.064197|6.796936|3.953007|3.504502|5.177332|2.614750|0.077628|2.421056|0.062939|2.118108|0.061093|1.909936|0.050436|2.027737|0.058416|4.015382|1.809947|3.324276|3.088205|3.435619|4.781967|73.516695| |5.290662|8.138937|14.378994|8.028956|5.274793|4.637134|3.427007|2.919833|2.430698|2.292192|1.960056|1.851561|1.979525|2.310788|2.530356|5.475207|3.250450|3.188578|5.277797|2.647860|0.075696|2.609223|0.069232|2.234518|0.063182|1.959407|0.052512|2.003908|0.056449|3.989090|1.767506|3.148842|3.137220|3.733932|5.402078|12.806490|73.516695| |17.805405|8.985249|5.669744|4.954687|5.618635|8.891345|7.025983|6.743899|4.610143|3.741988|2.947366|2.563775|2.606760|3.074225|3.819231|8.605656|4.003062|4.823127|14.571029|5.513612|0.138706|5.094350|0.140634|3.634335|0.095847|3.135919|0.085668|3.295763|0.087891|7.476162|2.774196|4.870231|4.592062|5.664474|9.905961|6.522018|7.597219|0.500000| |8.884742|17.751040|9.000362|5.642800|4.946708|5.622032|4.119903|3.706442|2.933340|2.607344|2.184462|1.994154|2.071180|2.402224|2.758497|5.997318|3.315535|3.604942|7.276273|3.457444|0.093652|3.537095|0.096648|2.820982|0.076880|2.409399|0.065630|2.424193|0.066342|5.011846|2.093511|3.652236|3.721861|4.713830|7.569660|7.633713|13.240945|0.214998|0.500000| |5.616174|4.945083|5.645714|9.019115|17.739246|8.823868|7.106894|4.744457|3.936094|4.061254|3.213828|3.070515|3.536273|4.737833|5.322279|13.962031|5.538115|4.806576|7.032407|3.411414|0.103750|2.891273|0.074080|2.479188|0.071478|2.285665|0.059761|2.555505|0.074301|5.234397|2.275284|4.327537|3.624941|3.847621|5.421634|12.634639|7.558053|0.123494|0.107450|0.500000| |3.733343|2.941406|2.602923|2.717441|3.293500|4.102919|5.706923|9.055432|17.846050|8.897144|6.925598|4.644750|3.946332|4.171667|5.651969|9.039219|5.516895|12.755926|13.097284|6.715910|0.160931|4.586710|0.125543|3.898670|0.101152|4.290358|0.117025|5.918501|0.145701|15.808800|5.734443|12.150703|6.108877|5.547814|6.545747|4.135532|3.931631|0.114563|0.075026|0.090246|0.500000| |2.247211|1.954732|1.891866|2.075557|2.432632|2.574390|3.157573|3.284758|4.148731|5.626893|9.021733|17.738202|8.817896|5.571474|4.969097|6.541501|12.784078|13.331289|4.859110|2.613877|0.073379|2.173420|0.058813|2.049845|0.056762|2.201841|0.059476|2.661982|0.074655|5.096038|2.875960|6.451851|3.626155|3.188624|3.524295|3.419128|2.980693|0.062687|0.049905|0.073025|0.109923|0.500000| 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