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1559.89 1570.83 1621.21 1624.89 1651.04 1679.20 1681.48 1714.03 1728.91 1744.75 1783.20 1791.38 1806.03 1809.25 1819.87 1834.14 1842.63 1847.12 1852.32 1855.68 1863.72 1891.72 1905.21 1934.88 1944.33 1947.24 1954.40 1969.45 1971.72 1981.06 2009.34 2018.80 2022.56 2031.20 2043.34 2071.95 2088.57 2093.14 2124.03 2127.48 2128.34 2131.80 2135.85 2169.86 2190.12 2254.06 2294.44 2304.92 2311.95 2345.41 2346.52 2347.38 2350.86 2351.20 2353.45 2354.72 2360.54 2365.32 2373.83 2380.09 2383.52 2385.72 2390.63 2550.37 2560.95 2589.81 2622.96 2913.70 4576.00 4586.78 4588.09 4588.56 4588.94 4595.19 4602.31 4619.19 4626.83 4631.39 4636.82 4659.28 4665.46 4670.67 4673.62 4674.11 4684.99 4689.69 4694.06 4701.78 4712.39 4722.87 4728.48 4784.11 4813.21 4816.12 4821.16 5852.72 0.520014 0.543652 0.544597 0.465293 -1224.966754 -1224.943115 -1224.942171 -1225.021475 2.659869D-04 MUNgauss RevisionA2.1 retrievium 09-Feb-2021 DUDE CO[C@H](C(=O)c1c2c(cc3c1CC4(C3)Cc5cc6c(cc5C4)CCC6)CCC2)O C06403148 RHF 6-31G(d) (6D,10F) C1 388.203845 |X|Y|Z| 116.387086 46.235247 27.831874 53.105578 23 6 23 |36.858105| |13.557743|73.516695| |8.095074|24.535947|36.858105| |7.400855|16.578482|17.610100|0.500000| |5.236549|14.518310|12.431815|0.248127|36.858105| |4.403200|10.828335|8.076791|0.214109|16.006647|73.516695| |4.265261|10.907742|7.309397|0.152186|12.625953|14.283453|36.858105| |4.019139|9.930162|5.507281|0.119917|7.520623|10.325735|13.693902|36.858105| |3.222905|7.271201|4.047764|0.092848|5.001408|7.470203|7.887202|13.702025|36.858105| |2.834978|6.185051|3.638314|0.085353|4.408705|6.710664|6.773059|7.882935|13.756159|36.858105| |2.918521|6.409038|4.045250|0.095046|5.016981|7.535846|7.877697|6.898242|8.010564|13.768525|36.858105| |3.467168|8.005916|5.499846|0.124775|7.582598|10.515564|13.699382|7.980585|6.914257|7.898411|13.708650|36.858105| |3.142617|6.854563|4.965821|0.122251|6.133499|9.449343|7.257355|4.953214|4.478060|5.153016|8.004334|12.573648|36.858105| |2.528047|5.301746|3.557726|0.090128|4.215862|6.910403|5.079908|4.046456|4.054873|5.093444|7.931525|7.927446|12.335715|36.858105| |2.494842|5.235871|3.344906|0.082230|3.905570|6.180281|5.144824|4.473780|4.970739|7.288486|12.602809|8.005080|7.846875|12.275140|36.858105| |2.255732|4.703495|3.087943|0.080331|3.768770|6.630948|4.361836|3.646884|3.668199|4.422591|5.971614|5.911646|7.371695|12.269269|7.526986|36.858105| |1.943626|3.937429|2.528431|0.066763|2.925123|5.145187|3.285274|2.880564|2.967897|3.559362|4.444980|4.180184|5.046855|7.929874|5.975455|12.597689|36.858105| |1.723173|3.451104|2.170581|0.057819|2.488233|4.447446|2.752121|2.499909|2.600406|3.043637|3.548682|3.313168|3.740020|5.085105|4.406838|7.283391|13.760019|36.858105| |1.564639|3.084582|1.922814|0.051540|2.145838|3.812890|2.340592|2.151066|2.241344|2.594419|2.955899|2.762784|3.107476|4.047624|3.649454|4.968238|8.007576|13.742852|36.858105| |1.564688|3.059243|1.913297|0.051337|2.092858|3.670333|2.271694|2.073011|2.152477|2.498103|2.875892|2.698996|3.104241|4.048140|3.638373|4.480031|6.913117|7.891347|13.708011|36.858105| |1.723343|3.380741|2.143278|0.057247|2.331119|4.030152|2.542058|2.273108|2.345314|2.757040|3.288699|3.104421|3.728860|5.087581|4.367930|5.152008|7.892384|6.778452|7.892084|13.743056|36.858105| |1.943630|3.884917|2.506750|0.066319|2.794785|4.809618|3.102245|2.700599|2.770151|3.322017|4.185851|3.968293|5.032609|7.933542|5.927432|8.002329|13.701620|7.895396|6.915853|8.009402|13.761937|36.858105| |2.256317|4.553135|3.021398|0.079022|3.336873|5.568618|3.723466|3.099951|3.108191|3.741958|5.048254|5.031728|7.304467|12.333417|7.376329|7.849425|8.011193|5.155349|4.481636|4.968319|7.281615|12.598686|36.858105| |1.397880|2.698978|1.666971|0.044977|1.796053|3.155706|1.927611|1.786438|1.855677|2.115810|2.365223|2.229772|2.501443|3.078889|2.873135|3.307706|4.477236|5.143126|7.982367|12.585372|7.286608|4.969959|3.651400|36.858105| |1.321747|2.553306|1.568509|0.042507|1.703060|3.031438|1.816062|1.696671|1.758230|1.978154|2.177829|2.066769|2.280632|2.746109|2.563426|3.081334|4.053422|5.094151|7.968296|7.968483|5.094218|4.054031|3.081406|12.348510|36.858105| |1.397815|2.729782|1.678089|0.045217|1.855752|3.318322|2.002727|1.876060|1.958023|2.220559|2.444290|2.293620|2.504418|3.078470|2.882724|3.651752|4.969439|7.286935|12.585348|7.982586|5.143364|4.478343|3.308520|7.777027|12.348614|36.858105| |2.950175|6.361734|3.340411|0.079022|3.880930|6.090499|5.139326|7.983537|12.588799|7.298397|4.973109|4.477178|3.306547|3.084490|3.655474|2.898649|2.456174|2.228671|1.960320|1.878647|2.007747|2.300877|2.505781|1.654080|1.583808|1.754772|36.858105| |3.243945|7.104873|3.568738|0.085075|4.189741|6.754910|5.093942|7.973012|7.980189|5.108612|4.062799|4.058453|3.083377|2.780116|3.088002|2.670117|2.250339|2.056387|1.809861|1.728381|1.837877|2.099085|2.284560|1.529632|1.478095|1.631981|12.360417|36.858105| |4.281658|10.369992|4.979191|0.112854|6.063051|9.154874|7.254711|12.565248|7.981624|5.141431|4.469761|4.952338|3.638652|3.076676|3.303595|2.879798|2.369538|2.119133|1.856072|1.787105|1.928600|2.230708|2.497123|1.569433|1.506258|1.653534|7.787684|12.359899|36.858105| |6.570237|14.756954|13.761572|0.266738|7.865843|9.987403|6.467563|4.881397|3.894940|3.714820|4.290939|5.738836|5.543089|3.895025|3.672591|3.180601|2.644763|2.233372|1.997479|2.025397|2.314994|2.710477|3.393770|1.759609|1.629541|1.727556|3.162767|3.180617|4.153116|73.516695| |17.542882|16.464819|7.208285|0.220585|4.843787|7.752486|3.785230|3.493913|2.837553|2.537781|2.643731|3.147647|2.953214|2.388633|2.306643|2.165455|1.875152|1.671112|1.520919|1.519416|1.667126|1.872243|2.158100|1.361591|1.292860|1.363497|2.606521|2.881591|3.703408|10.133963|0.500000| |17.636925|16.885534|5.869067|0.148785|4.407070|6.784788|3.815761|3.829170|3.137746|2.711203|2.707434|3.111901|2.773702|2.296625|2.309454|2.075587|1.803876|1.616377|1.472758|1.467820|1.603301|1.794749|2.052054|1.319357|1.252546|1.325687|2.992771|3.360513|4.341915|8.830238|0.299744|0.500000| |17.592322|16.423089|7.160014|0.180667|4.656847|6.881801|3.997507|3.712733|3.084408|2.790462|2.905474|3.409083|3.157924|2.551187|2.528084|2.232013|1.943249|1.714689|1.567822|1.583641|1.757502|1.973542|2.315315|1.417213|1.329744|1.397347|2.797617|2.956308|3.762664|12.764826|0.299336|0.299484|0.500000| |2.479449|5.226841|3.030281|0.072871|3.529102|5.549396|4.897576|5.612452|8.878480|17.686642|8.880971|5.618190|4.211663|4.471252|6.574918|4.013868|3.426500|3.012667|2.608011|2.508490|2.729406|3.209644|3.476738|2.144807|2.004971|2.256372|6.596001|4.484402|4.204794|5.547435|0.062169|0.066692|0.068317|0.500000| |3.133133|6.814940|5.089810|0.132497|6.522145|11.074796|6.556090|4.505842|3.922345|4.249429|5.863570|8.723718|17.571302|8.661381|5.662819|7.066840|4.822479|3.672866|3.035958|2.987399|3.506922|4.634115|6.176239|2.423857|2.248545|2.469752|3.014004|2.924800|3.482633|9.403787|0.084054|0.076233|0.085861|0.098694|0.500000| |3.317591|7.049182|5.198273|0.128291|5.629233|8.391158|6.173885|4.415777|3.995832|4.497072|6.425592|8.865841|17.506941|8.740898|6.553535|5.473064|4.282492|3.272977|2.838435|2.928377|3.576926|4.611507|7.029640|2.405097|2.162488|2.318010|3.047619|2.846103|3.374050|11.655677|0.086196|0.080061|0.095617|0.105032|0.303193|0.500000| |2.472379|5.081823|3.213251|0.079028|3.550457|5.539738|4.509284|4.003950|4.434740|6.188557|8.889437|6.451725|6.565822|8.710307|17.498834|5.545221|4.949919|3.808724|3.345642|3.489277|4.288948|5.455204|7.095845|2.821409|2.462515|2.688760|3.391901|2.854322|3.052195|6.524990|0.063118|0.063605|0.070973|0.163437|0.134351|0.177213|0.500000| |2.212599|4.577141|2.854148|0.071338|3.319677|5.423630|4.235417|3.914230|4.518120|6.584257|8.728333|5.852677|5.659149|8.624064|17.566543|7.298694|6.506671|5.018292|4.101972|3.973317|4.582780|6.027308|6.259282|3.108676|2.787745|3.217656|3.499181|2.928275|3.009804|5.425061|0.057239|0.057678|0.061886|0.186871|0.126587|0.134192|0.302878|0.500000| |2.244407|4.726057|3.031513|0.077909|3.799757|6.720106|4.580606|3.992602|4.136392|5.046728|6.501544|6.011869|6.258415|8.621887|7.294475|17.560827|8.717633|6.556973|4.500674|3.909816|4.236804|5.850760|5.658907|3.006011|2.877033|3.484073|3.245577|2.961081|3.123970|5.407975|0.059503|0.058011|0.061025|0.127436|0.165066|0.130557|0.144385|0.214272|0.500000| |2.299500|4.793948|3.203184|0.085331|3.953810|7.278990|4.283435|3.498551|3.362335|3.820659|4.947844|5.441108|7.096739|8.715427|5.547115|17.506044|8.882690|6.203847|4.448861|4.018549|4.516200|6.443966|6.571014|3.062812|2.916726|3.399973|2.703205|2.575399|2.828632|5.737281|0.062205|0.058356|0.062693|0.095085|0.225703|0.147641|0.122970|0.144476|0.303038|0.500000| |1.694314|3.404805|2.123778|0.056633|2.466067|4.472665|2.723062|2.510191|2.613343|3.009113|3.411023|3.197859|3.473781|4.461942|3.994225|6.568558|8.875825|17.682839|8.869888|5.614351|4.900080|5.615804|4.212215|4.202687|4.468762|6.579314|2.264830|2.107327|2.149050|3.813264|0.045730|0.044373|0.046430|0.082818|0.096465|0.083482|0.094687|0.126499|0.185757|0.163995|0.500000| |1.694590|3.287965|2.079151|0.055693|2.212962|3.794726|2.390443|2.142137|2.201463|2.563776|3.028934|2.884856|3.457969|4.464890|3.943521|4.209477|5.614213|4.899987|5.614637|8.870220|17.681634|8.874534|6.563926|6.579210|4.468767|4.202816|1.898239|1.739665|1.831577|4.048583|0.045543|0.043759|0.048427|0.070559|0.089834|0.095910|0.113111|0.111398|0.098400|0.105433|0.106578|0.500000| |2.301349|4.603914|3.115281|0.083486|3.378581|5.728665|3.572268|2.924124|2.838421|3.273887|4.283233|4.611182|7.034640|8.754557|5.474537|6.577900|6.449449|4.517758|4.018346|4.446612|6.198734|8.879209|17.488003|3.398019|2.915673|3.062527|2.318428|2.164136|2.400247|6.240202|0.061959|0.057553|0.065697|0.083524|0.184561|0.200313|0.147420|0.130615|0.134517|0.178106|0.105486|0.163774|0.500000| |2.245426|4.471760|2.925197|0.075886|3.119806|5.093859|3.504083|2.980327|3.030733|3.667860|4.821220|4.638789|6.185992|8.651782|7.053744|5.655346|5.852416|4.237825|3.910165|4.499921|6.554210|8.714759|17.549284|3.483299|2.876710|3.006157|2.466026|2.221235|2.417183|6.016351|0.059166|0.056876|0.064983|0.096283|0.140657|0.184789|0.225134|0.164503|0.126377|0.134368|0.098428|0.185607|0.302800|0.500000| |1.371352|2.629252|1.626911|0.044167|1.733092|3.045436|1.837727|1.695182|1.744187|1.969413|2.205403|2.111543|2.391772|2.875434|2.648469|3.012744|3.917446|4.246290|5.868643|8.732111|6.556294|4.507468|3.484330|17.555958|8.657974|5.651898|1.557744|1.449710|1.497084|3.067400|0.037237|0.035880|0.038760|0.055039|0.064798|0.064893|0.073221|0.077621|0.075345|0.079132|0.098615|0.185332|0.092975|0.093649|0.500000| |1.364343|2.628274|1.610567|0.043214|1.727695|3.012162|1.870263|1.752091|1.840235|2.108500|2.327054|2.158804|2.378635|2.917947|2.829919|3.057951|4.007653|4.487288|6.381496|8.860970|6.230410|4.453611|3.404723|17.500559|8.727753|6.441704|1.650850|1.514009|1.541833|3.032066|0.036752|0.035915|0.038517|0.060170|0.063145|0.063901|0.078423|0.086116|0.078706|0.077441|0.104718|0.165608|0.086367|0.093140|0.302820|0.500000| |1.305997|2.515529|1.550499|0.042339|1.678888|3.010828|1.766665|1.640664|1.680561|1.870306|2.066183|1.996008|2.222978|2.627469|2.399357|2.958821|3.803220|4.655122|6.639728|6.639922|4.655281|3.803673|2.958629|8.825799|17.546804|8.825836|1.514475|1.427387|1.463785|2.854442|0.035678|0.034307|0.036454|0.052115|0.061797|0.058716|0.063901|0.071109|0.076033|0.080004|0.115652|0.115652|0.079970|0.076020|0.222072|0.174815|0.500000| |1.236614|2.377231|1.448306|0.039238|1.563936|2.779650|1.666854|1.573526|1.637239|1.830950|1.985130|1.876762|2.038789|2.413163|2.303154|2.663357|3.358864|4.090543|5.732418|5.732506|4.090540|3.359291|2.663453|8.644534|17.571217|8.644416|1.491557|1.392067|1.408904|2.669893|0.033588|0.032700|0.034565|0.051928|0.055677|0.054009|0.061975|0.069628|0.070359|0.070085|0.104026|0.104026|0.070062|0.070353|0.192262|0.218671|0.302348|0.500000| |1.364266|2.664238|1.623225|0.043483|1.795220|3.192466|1.957681|1.860393|1.968599|2.241660|2.423006|2.232394|2.381859|2.917495|2.841473|3.404820|4.453204|6.230989|8.861167|6.381515|4.487352|4.008597|3.058947|6.441642|8.727761|17.500818|1.780067|1.642157|1.644127|2.967003|0.036813|0.036124|0.037868|0.064285|0.064474|0.061255|0.073854|0.089951|0.093155|0.086409|0.165613|0.104720|0.077441|0.078716|0.132768|0.171438|0.174816|0.218666|0.500000| |1.371262|2.678128|1.644583|0.044556|1.826902|3.305468|1.951905|1.830670|1.894812|2.118113|2.316920|2.205737|2.396237|2.874921|2.661296|3.485429|4.507539|6.556950|8.732599|5.868990|4.246658|3.918448|3.013546|5.651977|8.658010|17.556688|1.707590|1.606066|1.626798|2.977795|0.037324|0.036162|0.037879|0.059340|0.066760|0.061248|0.068287|0.081429|0.093686|0.093050|0.185351|0.098620|0.079132|0.075350|0.127291|0.132770|0.222073|0.192255|0.302825|0.500000| |2.531275|5.322818|2.856427|0.069249|3.314704|5.381250|4.247380|5.865052|8.741342|6.596379|4.529090|3.928767|3.020363|2.932947|3.501756|2.836079|2.444544|2.259022|1.989141|1.887834|1.990948|2.263354|2.405395|1.668814|1.609120|1.796095|17.560568|8.655038|5.650249|4.852389|0.063332|0.071176|0.067105|0.187069|0.076995|0.076752|0.089569|0.096961|0.089692|0.072839|0.064424|0.051996|0.061387|0.065530|0.043379|0.046461|0.042534|0.042266|0.051091|0.048596|0.500000| |2.963735|6.210182|3.191108|0.075489|3.511499|5.443683|4.482620|6.395682|8.864773|6.212444|4.437494|3.995834|3.048197|2.848324|3.395949|2.619524|2.267716|2.059100|1.839504|1.785460|1.915383|2.168647|2.374854|1.585501|1.508694|1.653409|17.500331|8.730591|6.467362|5.510645|0.071783|0.084767|0.079370|0.165026|0.076618|0.080408|0.090949|0.089823|0.079549|0.067817|0.057507|0.050870|0.061150|0.066121|0.041671|0.044205|0.040043|0.039631|0.046651|0.044479|0.302725|0.500000| |2.902551|6.286236|3.268974|0.079955|3.951605|6.705732|4.673156|6.655063|6.664220|4.687640|3.832364|3.828822|2.976034|2.727961|2.978723|2.711238|2.280549|2.110061|1.844449|1.739518|1.830412|2.090466|2.237572|1.539019|1.501835|1.671769|8.830094|17.549150|8.824517|5.139947|0.073592|0.082536|0.073332|0.116501|0.079900|0.074981|0.075130|0.079918|0.084977|0.073188|0.060932|0.047756|0.058965|0.059659|0.040372|0.042175|0.040336|0.039289|0.046776|0.046033|0.221653|0.174705|0.500000| |3.136574|6.574677|3.206460|0.077781|3.566706|5.818504|4.084549|5.731607|5.733407|4.093977|3.359187|3.355694|2.659964|2.417681|2.664433|2.320224|1.997942|1.843517|1.644293|1.578467|1.671503|1.883008|2.038598|1.412006|1.366527|1.497278|8.649864|17.572555|8.656824|5.117787|0.077451|0.093202|0.079353|0.104205|0.070531|0.069595|0.069807|0.070650|0.070427|0.062466|0.052367|0.044261|0.053981|0.055523|0.037319|0.038935|0.036711|0.035941|0.041921|0.040964|0.192438|0.218448|0.302262|0.500000| |5.114012|12.292441|5.240763|0.116938|5.595894|8.195302|6.190443|8.869922|6.390139|4.481952|3.990291|4.421057|3.379007|2.841579|3.047082|2.603120|2.183260|1.951962|1.732861|1.688278|1.830370|2.095949|2.366259|1.493416|1.425808|1.548638|6.461130|8.724726|17.545624|7.839005|0.116696|0.150691|0.123108|0.104685|0.089320|0.090390|0.080576|0.076582|0.076669|0.071070|0.054457|0.048813|0.063624|0.064612|0.039810|0.040865|0.038540|0.037149|0.042736|0.042187|0.132983|0.172526|0.174650|0.218363|0.500000| |4.330255|10.507942|5.088506|0.119936|6.422321|10.580394|6.555545|8.735528|5.869680|4.250076|3.920847|4.508459|3.483712|2.922935|3.014614|2.807582|2.305058|2.075502|1.814539|1.737918|1.865066|2.153626|2.393292|1.528909|1.478166|1.623165|5.653272|8.658444|17.578768|7.100207|0.108192|0.121171|0.102061|0.098739|0.096407|0.089123|0.076790|0.076790|0.084281|0.078534|0.058893|0.049086|0.064863|0.063562|0.040611|0.041468|0.040153|0.038369|0.044599|0.044712|0.127085|0.133109|0.221586|0.192579|0.303492|0.500000| 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