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298.150 1.00000 1 2 3 4 5 6 7 8 9 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 54 55 56 57 58 6 6 8 8 6 6 1 6 1 6 1 6 1 6 1 8 8 6 6 8 6 6 6 6 6 6 8 6 6 6 6 6 6 6 8 8 8 8 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 15.99491 12.00000 12.00000 15.99491 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 12.00000 15.99491 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 1.00783
13926.8645 21703.7556 29835.3044 1.00000 -0.00056 0.00295 0.00058 0.99998 -0.00703 -0.00294 0.00703 0.99997 1 0.00622 0.00399 0.00290 0.12959 0.08315 0.06049 23.13 42.09 49.17 57.62 63.72 68.55 77.41 82.44 101.04 129.27 159.62 170.30 184.36 196.97 200.26 233.71 254.82 284.89 310.74 339.77 342.25 344.06 354.88 356.34 373.86 408.00 411.24 441.37 449.32 468.27 476.80 492.41 510.35 536.55 569.86 575.97 580.61 589.54 596.25 613.47 668.96 676.61 684.31 696.00 712.24 726.00 729.00 740.84 759.19 812.09 834.93 887.17 896.17 928.73 943.56 955.77 985.42 999.72 1000.99 1024.71 1041.87 1068.90 1073.10 1078.23 1087.21 1089.81 1121.10 1137.43 1173.95 1234.13 1246.91 1268.23 1303.65 1312.28 1319.78 1324.70 1334.69 1395.91 1454.57 1457.81 1487.14 1492.09 1530.24 1539.78 1562.76 1567.27 1598.66 1647.71 1695.93 1697.40 1727.78 1731.74 1755.53 1771.00 1773.96 1793.43 1796.03 1803.39 1808.13 1814.83 1840.71 1877.99 1888.69 1895.52 1926.36 1947.87 1955.06 1961.85 1979.07 1980.03 2009.44 2022.18 2041.18 2048.61 2058.72 2071.92 2105.42 2116.89 2121.77 2153.13 2178.80 2192.14 2196.02 2215.61 2218.84 2247.60 2259.96 2268.33 2287.17 2297.89 2319.70 2323.75 2330.90 2334.14 2334.26 2368.38 2376.95 2409.45 2452.75 2545.58 2589.61 2620.17 2624.46 2656.68 2667.37 2895.80 4587.00 4639.27 4653.21 4678.97 4700.85 4712.40 4751.07 4792.12 4804.65 4828.28 4829.68 4866.33 4906.26 4916.54 4929.71 5604.48 5788.49 5869.41 5872.68 5880.24 5909.18 5926.57 0.478133 0.508965 0.509909 0.414831 -1856.506128 -1856.475296 -1856.474352 -1856.569430 3.188932D-04
MUNgauss RevisionA2.0 retrievium 07-Jan-2020 DUDE CC(=O)OC[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)Oc2c(=O)c3c(cc(cc3oc2c4ccc(c(c4)O)O)O)O)O)O)O C13424738 RHF 6-31G(d) (6D,10F) C1 506.106041 |X|Y|Z| 77.562942 100.177345 41.499282
68.573259 23 6 8 20 3
|36.858105| |12.664172|36.858105| |7.962332|16.026480|73.516695| |8.130215|14.368326|15.288031|73.516695| |5.192677|8.133152|12.817898|23.857345|36.858105| |4.063829|5.274893|8.217274|14.295323|12.585176|36.858105| |4.064265|4.996372|7.553538|13.372421|8.946840|17.584657|0.500000| |3.138016|3.937814|6.669800|9.083658|7.586817|12.471610|0.248106|36.858105| |3.023303|3.782455|6.529801|8.427272|6.739133|8.922081|0.223862|17.495850|0.500000| |2.654737|3.127545|5.231887|6.958958|4.960144|7.627225|0.189040|12.508561|0.247246|36.858105| |2.614099|3.011230|4.959226|6.706819|4.518318|6.851811|0.199981|8.875117|0.219220|17.538104|0.500000| |2.647408|3.044560|5.018768|6.733999|4.536692|6.640953|0.158946|7.637233|0.154309|12.536304|0.248040|36.858105| |2.599323|3.021717|5.087606|6.520848|4.481155|5.969775|0.135014|7.028824|0.141879|8.955918|0.175207|17.571093|0.500000| |3.152774|3.575951|5.625622|8.289991|5.220170|7.968646|0.194697|6.594553|0.138155|7.652668|0.192897|12.512966|0.251124|36.858105| |3.028618|3.333731|5.265795|7.395848|4.429180|5.837176|0.144491|4.972137|0.109549|5.553910|0.141036|8.845569|0.219838|17.678343|0.500000| |3.946264|4.769768|7.286043|12.160371|8.098822|13.473803|0.259287|7.795437|0.158019|6.731995|0.165094|7.962999|0.201128|13.857459|0.269410|73.516695| |3.026393|3.298373|5.116555|7.558799|4.442472|6.505421|0.196433|5.412246|0.126000|6.521595|0.202943|8.027348|0.160929|13.445396|0.258880|14.615652|73.516695| |2.986622|3.087906|4.736199|6.810747|3.718653|4.806289|0.145108|3.971758|0.096732|4.460093|0.134900|5.374862|0.121755|8.055199|0.217376|10.785373|24.971891|36.858105| |2.531835|2.590756|4.076942|5.463151|3.029549|3.722812|0.106471|3.296880|0.080657|3.791435|0.110522|4.797344|0.113951|6.273900|0.199512|8.302516|14.092790|13.032568|36.858105| |2.302199|2.403172|3.859462|5.026285|2.891233|3.573024|0.098904|3.339498|0.080764|4.017732|0.113980|5.413197|0.129223|6.326530|0.208112|7.933884|12.470503|8.134392|15.579110|73.516695| |2.397626|2.371721|3.735378|4.841926|2.604246|3.031209|0.087184|2.681357|0.067270|2.957675|0.085874|3.532129|0.088069|4.381525|0.137627|6.495755|9.180035|7.743970|13.175940|14.411855|36.858105| |2.080587|2.056263|3.297248|4.099223|2.230327|2.536204|0.071662|2.312594|0.058433|2.550352|0.072896|3.030187|0.077911|3.525486|0.111575|5.331071|6.905086|5.028077|7.594523|11.751533|13.469304|36.858105| |1.954043|1.896797|3.052337|3.706805|1.990669|2.206121|0.062575|2.011463|0.051533|2.171109|0.062048|2.500718|0.065224|2.867455|0.088630|4.527086|5.551535|3.906368|5.066350|7.955891|7.868833|13.806838|36.858105| |2.055986|1.955233|3.120280|3.794497|1.996075|2.184187|0.062764|1.960073|0.050666|2.076911|0.059806|2.339473|0.060819|2.722545|0.082406|4.423218|5.349195|3.809324|4.511634|6.746868|6.859068|7.949924|13.681777|36.858105| |2.349575|2.209579|3.468702|4.335244|2.238107|2.461055|0.071934|2.157473|0.055813|2.266235|0.065965|2.531708|0.064903|3.038765|0.090616|4.986424|6.163063|4.602432|5.093546|7.087155|7.820007|6.783591|7.837953|13.728259|36.858105| |2.576297|2.471192|3.837953|4.998328|2.594724|2.946161|0.086769|2.542278|0.064879|2.709257|0.079497|3.088972|0.077445|3.864060|0.115871|6.131357|8.214212|6.885149|7.758311|9.440925|13.641807|7.909707|6.900791|8.058792|13.835250|36.858105| |2.983109|2.836590|4.309074|5.854917|2.957672|3.380546|0.103192|2.815191|0.072321|2.940182|0.087781|3.255285|0.080325|4.205713|0.119748|6.912609|9.423099|8.134675|6.835291|8.447667|8.017341|5.224781|4.641752|5.325470|8.216945|14.174971|73.516695| |3.263945|3.229448|4.844778|7.027430|3.593742|4.357950|0.138036|3.495098|0.088501|3.677691|0.112128|4.069601|0.096675|5.623052|0.150569|9.041088|14.346798|14.222252|7.827425|9.564376|6.867437|4.550624|3.826983|4.033557|5.317764|8.069826|25.131703|36.858105| |3.752655|3.677449|5.389491|8.125139|3.969835|4.682054|0.161339|3.628583|0.095382|3.611348|0.112139|3.683863|0.088458|4.829764|0.121324|8.695376|11.465248|7.552186|4.958103|6.977372|4.496269|3.375981|3.001429|3.220444|4.107656|5.258516|14.479500|12.890454|36.858105| |3.400890|3.499281|5.271700|7.777275|4.046931|4.957786|0.186137|4.003265|0.109649|4.012608|0.132055|3.796930|0.089307|4.635915|0.110163|8.291348|11.202471|6.138573|4.247649|6.388792|3.710656|2.918163|2.593306|2.714816|3.292435|4.041718|9.638666|7.652295|13.754855|36.858105| |3.491448|3.569700|5.429754|7.619445|3.904374|4.403318|0.162250|3.659570|0.105620|3.484479|0.111879|3.171363|0.077143|3.667862|0.088716|6.904682|7.933405|4.268863|3.248965|5.076593|2.945987|2.422366|2.211898|2.332342|2.772216|3.218369|7.297129|5.066389|7.936256|13.731490|36.858105| 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|4.872200|3.955362|5.789664|7.226555|3.220849|3.122491|0.098130|2.548413|0.070493|2.353600|0.069033|2.316392|0.059944|2.740874|0.072314|5.391620|5.330104|3.176613|2.640018|4.083352|2.621811|2.226524|2.145131|2.375007|2.862752|3.057775|6.804111|3.938906|5.244444|4.618293|5.236253|7.990543|14.115430|8.089198|73.516695| |3.738127|3.563917|5.521258|6.760500|3.292226|3.264964|0.107705|2.785379|0.081422|2.549977|0.076994|2.359945|0.060220|2.659539|0.067294|5.182054|5.253236|2.917946|2.402823|3.831434|2.286218|1.959616|1.852776|1.984470|2.316856|2.531341|5.477450|3.401858|4.619976|5.197174|7.882198|14.048737|8.190643|5.300958|12.696420|73.516695| |1.888831|1.779955|2.863380|3.394998|1.781990|1.915818|0.054955|1.732662|0.045212|1.816243|0.052137|2.011770|0.052853|2.296461|0.068651|3.809157|4.440110|3.031229|3.427674|5.338935|4.631386|5.254048|8.009696|14.254698|8.209792|5.339982|7.300888|3.238345|2.740126|2.356321|2.082438|2.065927|2.311213|2.703329|3.917357|3.260798|73.516695| |1.920702|1.930903|3.138246|3.841539|2.139062|2.442356|0.067877|2.289487|0.057562|2.571856|0.072506|3.113597|0.081144|3.458545|0.110696|5.129001|6.513904|4.391957|6.596903|12.670660|7.970159|14.398997|8.210047|5.302845|4.611676|5.243256|7.111656|3.773253|2.920374|2.620398|2.203451|2.051029|2.185022|2.585559|3.516868|3.182406|7.208316|73.516695| |2.261754|2.515250|4.171051|5.362074|3.425533|4.573946|0.119444|5.129402|0.117585|8.031572|0.202275|13.634005|0.260195|7.793317|0.191171|9.316550|12.188815|5.108136|5.078584|11.354385|3.686288|3.248530|2.631756|2.402408|2.547866|3.099527|5.599105|3.808506|3.332571|3.439917|2.865769|2.468374|2.425148|2.738939|3.734951|3.810187|3.655574|6.166570|73.516695| |2.273975|2.652224|4.576499|5.608154|3.924606|5.137936|0.129843|8.072046|0.198863|13.583922|0.258407|7.918779|0.201077|5.104635|0.116663|8.255738|8.037979|3.438305|3.110820|6.007675|2.517803|2.247166|1.939354|1.843574|1.974264|2.302717|4.342696|2.922796|2.871213|3.170312|2.869078|2.463495|2.312167|2.457516|3.594987|3.934837|2.903819|4.106988|12.090240|73.516695| |2.983993|3.790510|6.762569|8.180917|6.878514|7.985929|0.160465|13.620768|0.258758|7.927177|0.158969|6.436824|0.201926|5.408422|0.125461|11.452352|7.497020|3.322952|2.909886|5.347397|2.421220|2.142172|1.878779|1.818881|1.970296|2.280895|4.381596|2.944050|2.985000|3.150276|2.935975|2.651361|2.547520|2.678088|4.028235|4.263697|2.883060|3.823137|8.048995|12.492931|73.516695| |17.639987|8.969684|13.304257|10.403502|4.274067|3.387616|0.093315|2.747631|0.074418|2.346001|0.063968|2.331490|0.064252|2.698525|0.072679|5.830497|4.598731|2.557671|2.223382|3.636804|2.129376|1.881701|1.786598|1.879127|2.117649|2.278525|4.593819|2.765930|3.119313|2.880730|2.996393|3.440712|3.872967|3.626444|7.555743|5.959997|3.110039|3.108537|3.591878|3.653795|4.749094|0.500000| |17.595786|8.903743|10.887166|13.013985|4.788944|3.978577|0.116594|3.072349|0.083593|2.638485|0.073809|2.598441|0.069472|3.102480|0.081727|6.734588|5.508237|3.091513|2.576409|4.109518|2.454539|2.108847|1.987424|2.115631|2.454047|2.689945|5.682340|3.498062|4.244769|3.840049|4.083385|5.012894|6.038193|5.315235|11.767058|8.280024|3.456437|3.426973|3.990664|3.998851|5.030988|0.298270|0.500000| |17.570349|8.964369|11.056478|12.875016|4.825253|3.981860|0.108969|3.056418|0.079791|2.646706|0.072061|2.725556|0.074617|3.328831|0.091321|7.361856|5.627485|3.206573|2.741500|4.389884|2.623434|2.269136|2.132516|2.250864|2.582828|2.833889|5.800536|3.514351|3.887729|3.367075|3.310599|3.722622|4.469580|4.597158|8.254090|5.969622|3.657677|3.695434|4.151849|4.009265|5.200608|0.298810|0.302897|0.500000| |4.710269|7.217568|12.894655|16.498797|17.612721|8.876506|0.209818|7.091731|0.204937|4.587468|0.118458|3.942698|0.107824|4.238739|0.100752|10.265650|6.751418|3.209187|2.658359|4.543752|2.316146|2.008366|1.810286|1.820050|2.029376|2.319268|4.681194|3.143919|3.544502|3.770214|3.838044|3.667076|3.453728|3.396943|5.479069|5.999066|2.917257|3.437776|5.492192|6.789660|11.505433|0.112684|0.124032|0.115989|0.500000| |4.777780|7.269683|12.846730|16.489101|17.683282|8.886783|0.174978|6.726034|0.158676|4.603681|0.111695|4.442202|0.130112|4.948299|0.122502|13.261114|7.090617|3.402174|2.886589|4.995381|2.495834|2.174852|1.943398|1.931075|2.133873|2.451442|4.837838|3.221014|3.397790|3.375047|3.218852|3.104916|3.119411|3.251960|5.032463|4.975367|3.075241|3.752767|5.958492|6.763014|13.276792|0.113655|0.116642|0.127984|0.301730|0.500000| |1.777382|1.731101|2.814297|3.350167|1.813680|1.992725|0.056107|1.843268|0.047397|1.988646|0.056456|2.278974|0.060178|2.547241|0.078464|4.049246|4.829907|3.259691|4.119175|6.877907|5.619939|8.986061|17.729429|8.832076|5.592617|4.967370|6.539837|3.159131|2.569463|2.270112|1.969943|1.894213|2.058052|2.405616|3.410712|2.982443|12.753083|13.349161|4.296204|3.208073|3.095099|0.045566|0.049948|0.053619|0.046118|0.049548|0.500000| |2.397285|2.210540|3.460279|4.281506|2.177174|2.353316|0.069351|2.053001|0.053679|2.122093|0.061919|2.320633|0.059726|2.767044|0.080912|4.669710|5.585919|4.025442|4.146061|5.934512|5.591661|4.910404|5.599185|8.871582|17.781999|8.904098|13.244075|4.879156|4.082048|3.257288|2.812909|2.835132|3.332858|4.155496|5.530972|4.315348|13.232597|6.510327|4.096932|3.297701|3.332479|0.060293|0.070453|0.072984|0.055252|0.057345|0.123216|0.500000| |2.969525|3.135703|4.852790|6.945260|3.854828|4.999005|0.184675|4.302964|0.117496|4.625296|0.162960|4.287663|0.097276|5.033663|0.116127|8.370811|13.166949|6.580064|4.565400|7.041365|3.803197|3.001671|2.614211|2.669587|3.163214|3.929728|8.831366|7.042160|8.913931|17.770500|8.933227|5.662503|4.951412|5.638348|6.516712|7.455847|4.090995|4.882951|7.081168|6.398021|5.868507|0.071048|0.090168|0.082086|0.100315|0.090786|0.063836|0.084796|0.500000| |3.076232|3.224674|5.073644|6.743384|3.640559|4.102750|0.148089|3.631004|0.109096|3.477048|0.113445|3.046493|0.074252|3.355625|0.080744|6.238757|7.102780|3.692003|2.915059|4.686662|2.629294|2.209101|2.020110|2.105119|2.446500|2.801749|6.081346|4.117323|5.642461|8.901673|17.696072|8.946456|5.639436|4.955099|7.509699|12.620565|3.369793|3.632764|4.947658|5.213963|5.155768|0.075099|0.097533|0.080188|0.103218|0.084060|0.050535|0.068535|0.215310|0.500000| |4.441268|3.811274|5.474828|7.636195|3.441756|3.591253|0.111723|2.830833|0.074559|2.717166|0.079661|2.837111|0.072243|3.610192|0.098373|6.861582|7.297285|4.876018|3.886259|5.605086|3.977817|3.154900|2.986763|3.393561|4.456376|5.067630|13.066924|7.050055|8.840447|5.631219|4.959965|5.672364|9.031283|17.756168|13.204385|7.637248|5.307588|4.751962|4.589297|4.026877|4.436113|0.102375|0.144151|0.135992|0.085468|0.085459|0.071258|0.134153|0.123717|0.107618|0.500000| |4.484379|3.742386|5.633010|6.687459|3.054109|2.927443|0.091890|2.440495|0.068633|2.241836|0.065827|2.171189|0.056377|2.512153|0.065847|4.935400|4.851545|2.828367|2.378566|3.737822|2.346085|2.020162|1.949324|2.138595|2.528877|2.683407|5.818210|3.398579|4.433814|4.197292|5.050569|7.930766|10.055972|6.060101|35.672745|15.612609|3.558507|3.228413|3.511164|3.465193|3.869628|0.112896|0.166823|0.114007|0.083383|0.074554|0.048879|0.075812|0.094610|0.118271|0.151655|0.500000| |3.315205|3.286695|5.226563|6.273091|3.186927|3.196853|0.105701|2.809233|0.083908|2.578230|0.078510|2.338132|0.059534|2.577142|0.064666|4.975563|5.087597|2.768791|2.296283|3.708542|2.163822|1.867573|1.759113|1.865521|2.152473|2.356395|5.016167|3.142647|4.143624|4.926469|7.640169|9.929306|6.058784|4.426392|9.376912|35.750887|3.067045|3.062407|3.791928|4.020577|4.274702|0.083646|0.110225|0.082865|0.092827|0.075282|0.044470|0.062037|0.115481|0.224754|0.101274|0.170878|0.500000| |1.752384|1.664070|2.698125|3.163631|1.676546|1.800390|0.051283|1.646112|0.042944|1.732251|0.049482|1.923434|0.050860|2.164038|0.064928|3.575675|4.132729|2.769392|3.177616|5.100918|4.177005|5.025764|7.867544|10.039823|6.080157|4.473605|6.239367|2.880565|2.454353|2.147652|1.908840|1.885091|2.083160|2.404442|3.539066|2.999431|35.729104|7.266641|3.524182|2.794915|2.758880|0.045329|0.049772|0.052846|0.043001|0.045489|0.231322|0.151513|0.058818|0.048711|0.072841|0.050648|0.044345|0.500000| |1.988406|2.027625|3.296264|4.084332|2.306956|2.686432|0.074202|2.538871|0.063131|2.916231|0.081905|3.640893|0.093864|4.011801|0.130341|5.718590|7.511520|4.968491|7.990510|18.338503|7.900357|10.131611|6.089711|4.455852|4.172508|5.024234|7.165850|4.009836|3.073227|2.790039|2.319270|2.129484|2.246716|2.661681|3.577138|3.287711|6.186338|35.337613|7.440263|4.625411|4.220674|0.050018|0.055296|0.059563|0.057652|0.063260|0.152217|0.094113|0.082585|0.059913|0.075305|0.051380|0.049622|0.095729|0.500000| |2.263387|2.467764|4.043063|5.246770|3.234004|4.244186|0.113836|4.399924|0.102963|6.187325|0.168968|9.760443|0.201493|7.918523|0.212716|9.026850|13.647657|6.085846|6.564559|16.479644|4.446558|3.864403|3.021454|2.711112|2.870505|3.571042|6.307216|4.281175|3.555276|3.565585|2.900052|2.506057|2.499920|2.883637|3.838039|3.830051|4.051824|7.419438|35.550604|9.141939|6.902534|0.056008|0.062714|0.065661|0.080298|0.087435|0.076213|0.070851|0.114573|0.076997|0.076156|0.055925|0.059088|0.060941|0.145672|0.500000| |2.100485|2.399573|4.119850|5.016026|3.379289|4.338199|0.112502|5.981860|0.148788|9.902656|0.223713|7.700756|0.192174|4.859248|0.114870|7.417324|7.858848|3.425830|3.204950|6.376304|2.580069|2.328329|1.995411|1.875526|1.989733|2.320673|4.306406|2.867683|2.750360|3.005585|2.686174|2.309654|2.185063|2.343444|3.406256|3.684620|2.946985|4.322356|14.333446|35.647588|9.608018|0.052940|0.057884|0.058393|0.090333|0.091673|0.051783|0.051558|0.095791|0.075999|0.060433|0.051178|0.058683|0.044508|0.076771|0.161283|0.500000| |2.599307|3.197393|5.752611|6.670810|5.151590|5.949517|0.131787|9.940219|0.223952|7.745840|0.153804|6.102307|0.195184|4.724416|0.112300|9.097764|6.783013|3.040614|2.731131|5.116258|2.281183|2.046146|1.796621|1.727701|1.853239|2.131197|4.042379|2.681103|2.690963|2.862823|2.678003|2.408322|2.300682|2.410272|3.657983|3.911307|2.748160|3.696516|8.138338|15.114365|35.654213|0.065606|0.069073|0.070928|0.140605|0.152243|0.046567|0.048878|0.084612|0.074570|0.062583|0.055198|0.061761|0.041296|0.063888|0.106307|0.174594|0.500000|
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