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2314.37 2317.41 2335.78 2339.44 2344.02 2352.04 2355.36 2362.73 2366.10 2368.90 2374.98 2377.43 2387.04 2413.04 2438.25 2540.50 2578.01 2652.07 2830.70 2891.05 3744.00 4583.97 4592.71 4593.21 4594.36 4601.68 4610.04 4616.60 4619.21 4626.20 4628.25 4633.10 4641.60 4648.87 4652.24 4673.81 4690.15 4697.33 4702.15 4706.09 4716.12 4724.14 4726.52 4729.70 4762.72 4765.76 4883.50 4905.99 4954.02 0.528782 0.556542 0.557486 0.468146 -2053.993050 -2053.965289 -2053.964345 -2054.053685 2.996478D-04 MUNgauss RevisionA2.0 retrievium 08-Jan-2021 DUDE CC1(CC2=C([C@H](CC(=O)N2c3c(c4c(s3)CCCCCC4)C#N)c5cccs5)C(=O)C1)C C01429600 RHF 6-31G(d) (6D,10F) C1 464.159222 |X|Y|Z| 101.233991 55.525941 44.551514 63.032072 26 6 7 16 23 1 2 |36.858105| |12.422029|36.858105| |7.626552|12.380117|36.858105| |4.930610|7.441419|12.597571|36.858105| |4.366735|6.533018|7.607270|14.260713|36.858105| |3.242916|4.319057|4.872810|7.637618|12.586695|36.858105| |3.032267|3.905325|4.165004|5.794663|9.043674|17.628059|0.500000| |2.896640|3.646891|4.430252|6.751957|7.697552|12.441849|0.248863|36.858105| |3.039622|3.792956|5.022157|7.722098|6.672091|7.461330|0.154122|12.642638|36.858105| |2.635547|3.144897|4.026789|5.375937|4.717928|5.264123|0.118729|8.012002|16.031837|73.516695| |3.822499|4.983884|7.660347|13.482178|7.978594|6.662481|0.139139|7.724848|13.578633|15.021430|53.358707| |3.674562|4.420508|6.677706|7.713463|5.181839|4.481634|0.101488|5.083235|7.989645|12.848861|18.359779|36.858105| |3.474821|3.868368|5.581864|5.623071|4.104656|3.601872|0.085990|4.132034|5.830006|10.275684|10.498346|14.139530|36.858105| |3.071108|3.262515|4.294264|4.120129|3.219795|2.897680|0.070583|3.222562|4.254458|7.915329|6.976237|8.098150|13.139562|36.858105| |2.966992|3.206853|4.082497|3.981320|3.157767|2.873318|0.069248|3.118883|4.103690|7.669420|6.687226|7.650277|8.251522|14.086454|36.858105| |3.250547|3.790932|4.963473|5.268862|4.043213|3.665079|0.084599|3.910155|5.426557|9.664925|9.446823|11.091714|7.529670|7.411282|10.946505|388.023441| |2.563791|2.696466|3.206705|3.097420|2.585324|2.396884|0.058867|2.547591|3.168369|5.950460|4.895464|4.821529|5.018888|7.316192|12.597829|48.669434|36.858105| |2.641480|2.668344|3.062631|2.815451|2.375266|2.160567|0.053818|2.236585|2.681467|4.870451|4.202615|3.933514|4.153147|5.658721|7.421735|35.818017|12.371543|36.858105| |2.790078|2.714187|3.124816|2.775834|2.330067|2.088850|0.052574|2.166951|2.571327|4.615396|4.067102|3.774542|4.279273|5.891619|6.245129|30.310166|7.305696|12.446037|36.858105| |2.424464|2.365800|2.732029|2.495764|2.124359|1.939734|0.049268|2.052873|2.424623|4.442378|3.714616|3.395307|4.033152|5.619740|5.305853|25.750536|5.957745|7.295084|12.423149|36.858105| |2.356900|2.361030|2.806606|2.648344|2.240209|2.073458|0.052449|2.256627|2.720809|5.119715|4.093728|3.826705|4.827725|7.252975|6.057190|27.889315|6.100000|5.793120|7.238711|12.375083|36.858105| |2.724601|2.768628|3.454217|3.252302|2.664271|2.428385|0.060841|2.688518|3.340648|6.242097|5.168128|5.082423|7.450154|12.545325|7.314231|33.270805|5.743309|5.081698|6.118121|7.309467|12.426920|36.858105| |3.419309|3.708869|5.210788|5.220946|4.002290|3.519456|0.086889|4.116070|5.350393|9.177303|8.768318|7.825252|13.244847|7.479135|5.183141|34.564864|3.730166|3.294776|3.554825|3.528480|4.217047|6.378545|36.858105| |3.243665|3.433025|4.551745|4.539266|3.709140|3.304095|0.084343|3.847979|4.590220|7.808177|6.994162|5.478236|7.398694|5.306489|3.980631|26.900909|3.080478|2.805770|3.066106|3.112919|3.653639|5.138085|16.760140|53.358707| |2.902485|3.786019|4.039270|5.623741|7.553758|12.570262|0.254376|7.433559|5.753081|8.129600|7.123655|3.918377|3.130566|2.646401|2.731948|25.350252|2.347282|2.113416|1.996039|1.837447|1.942013|2.216379|2.933012|3.698149|36.858105| |2.598446|3.274200|3.296112|4.175058|5.418183|7.466565|0.203577|5.151545|4.119539|6.229764|5.220716|3.078241|2.567775|2.234944|2.308942|20.577754|2.040747|1.868824|1.769574|1.635422|1.711163|1.918542|2.442281|3.137231|14.146857|36.858105| |2.339116|2.866264|2.865562|3.458347|4.101432|5.024883|0.132040|3.987622|3.488697|5.544701|4.483772|2.788488|2.341200|2.097161|2.213091|19.689576|2.002331|1.835562|1.712128|1.576533|1.637821|1.805178|2.185870|2.787221|8.179554|13.257659|36.858105| |2.366936|2.901198|2.980522|3.606762|4.038030|4.782389|0.117141|4.028635|3.772335|6.111246|4.868209|3.088520|2.539456|2.297016|2.481464|22.777109|2.251740|2.034430|1.862355|1.702388|1.770737|1.945565|2.305606|2.887113|7.648697|8.236899|14.190521|36.858105| |2.735683|3.475666|3.811181|5.013322|5.449678|6.631317|0.142336|5.669958|5.606183|8.641757|7.120237|4.263375|3.289320|2.874067|3.117417|30.802604|2.707448|2.380466|2.172909|1.975991|2.085537|2.348567|2.906632|3.551047|10.929987|7.477060|7.472501|11.028327|388.023441| |4.918155|7.485494|6.534493|7.782758|12.877968|7.456600|0.203281|5.050845|4.407795|6.148310|6.910541|3.875767|3.299240|2.715528|2.662844|23.009351|2.256184|2.140032|2.127154|1.936225|2.000116|2.330789|3.299801|4.315709|5.727948|4.921656|3.791167|3.550274|30.096981|36.858105| |3.930198|5.274290|4.631139|5.397297|8.158031|6.784505|0.216900|4.554952|3.776952|5.449310|5.492607|3.188690|2.771007|2.339129|2.307517|19.613378|1.997911|1.898380|1.879321|1.727978|1.783686|2.044839|2.789802|3.708069|5.658168|5.443535|4.041773|3.564605|28.175299|15.895095|73.516695| |7.598832|12.436487|7.642858|6.629843|7.438243|4.844759|0.130149|3.848943|3.670696|5.342346|6.058508|3.706239|3.289670|2.755473|2.674554|22.254960|2.280031|2.224930|2.259421|2.033498|2.061329|2.400100|3.317529|4.367069|4.053459|3.608132|3.019135|2.915230|24.132518|12.596533|14.314977|36.858105| |7.627188|12.385301|7.533304|5.971557|5.579920|4.049728|0.100290|3.346805|3.493600|5.265708|6.027361|4.043770|3.421200|3.026446|3.144756|27.494606|2.732478|2.718721|2.659509|2.272557|2.235287|2.542200|3.118221|3.864037|3.926995|3.469791|3.165926|3.269439|27.169328|6.132776|8.528761|7.556329|36.858105| |17.537135|8.761979|6.945191|4.517848|3.847943|2.957527|0.075781|2.712240|2.934272|4.615079|5.059175|3.783964|3.637927|3.331155|3.252660|24.694921|2.834756|3.004603|3.216847|2.712097|2.573940|2.952336|3.464565|4.374474|2.704318|2.413442|2.217068|2.285327|18.830380|4.055174|5.903800|5.502428|6.935208|0.500000| |17.548394|8.779788|5.514408|4.055544|3.824248|2.947922|0.078151|2.598305|2.663904|4.151097|4.388265|3.078564|2.907656|2.627769|2.575812|20.013601|2.286473|2.372584|2.482855|2.172961|2.097269|2.369281|2.865792|3.749857|2.704415|2.490359|2.263936|2.263692|18.037316|4.518152|6.768726|6.885053|6.976709|0.301746|0.500000| |17.545958|8.741181|6.921966|4.661869|4.140265|3.126033|0.082501|2.863639|2.987091|4.625471|5.035130|3.554781|3.498037|3.053658|2.853061|21.573545|2.449914|2.512097|2.714161|2.418370|2.375675|2.779429|3.620661|4.831277|2.724420|2.440286|2.177195|2.187198|17.986440|4.617503|6.659649|6.927888|5.505708|0.301317|0.301487|0.500000| |6.797880|8.866479|17.608281|8.914198|5.767916|4.161120|0.098388|3.938762|4.725812|7.081371|9.857271|7.710896|6.349629|5.097045|5.009797|43.784734|3.830449|3.684504|3.728027|3.130148|3.167014|3.907698|5.291493|5.966080|3.673870|3.024031|2.724369|2.913776|26.536277|4.938192|6.718667|5.562329|7.162428|0.202442|0.140087|0.165042|0.500000| |7.275256|8.786676|17.507959|9.025272|6.217733|4.321881|0.106821|4.165209|4.683703|6.858158|9.087412|6.138010|5.861514|4.392281|3.911462|31.038498|3.067873|2.952419|3.128638|2.807875|2.916462|3.681758|6.159532|7.621756|3.497690|2.916169|2.535197|2.605296|23.127595|5.584755|7.403773|6.698011|5.505826|0.182690|0.144992|0.218141|0.304791|0.500000| |2.881422|3.536203|4.286335|6.109842|6.816412|8.889167|0.226242|17.516440|9.142183|11.848032|8.991623|4.632536|4.043127|3.123475|2.922434|24.691204|2.392686|2.127534|2.103584|2.019214|2.230431|2.680813|4.338432|5.807926|5.514367|4.262868|3.356624|3.311824|30.615965|4.885793|7.891385|3.836401|3.115068|0.074215|0.071664|0.081270|0.103647|0.118426|0.500000| |2.498909|3.054299|3.572612|4.965805|5.552570|8.708867|0.204140|17.629014|9.076133|13.465077|7.800490|4.261268|3.569999|2.910047|2.859251|25.061850|2.394440|2.090617|2.006551|1.918131|2.114045|2.468318|3.521278|4.520848|6.972294|5.170019|4.119559|4.162985|39.930264|4.083223|6.906175|3.207876|2.894187|0.065718|0.063309|0.068478|0.091263|0.093883|0.302108|0.500000| |2.282386|2.385643|2.812951|2.762647|2.348003|2.217247|0.054989|2.393807|2.949209|5.680323|4.389444|4.191873|4.534423|6.579285|8.941252|38.230443|17.636050|8.789761|6.351884|6.201538|6.996547|5.876158|3.531114|4.042764|2.164648|1.896593|1.861977|2.080218|17.564751|2.056927|3.273469|2.064913|2.387947|0.069149|0.057005|0.061455|0.090342|0.076205|0.063038|0.063317|0.500000| |2.452928|2.623710|3.060727|3.026064|2.569596|2.416429|0.059103|2.542692|3.136721|5.901296|4.762033|4.504235|4.338431|5.576045|8.966293|49.594681|17.555975|8.892371|5.442771|4.512440|4.562120|4.404164|3.292536|3.756836|2.427275|2.117067|2.111508|2.415526|20.552060|2.239459|3.551142|2.233164|2.738321|0.074664|0.061464|0.064296|0.100545|0.079497|0.065277|0.067122|0.307423|0.500000| |2.316160|2.329367|2.611638|2.438352|2.105135|1.944548|0.048870|2.011129|2.369320|4.339534|3.614118|3.260874|3.413643|4.441789|5.495094|28.988693|8.909047|17.516731|8.840681|6.567754|5.138420|4.236376|2.814997|3.340056|1.920809|1.720128|1.705395|1.887296|15.389840|1.915863|3.061214|1.981355|2.391440|0.072300|0.058775|0.061415|0.084828|0.070187|0.053238|0.052860|0.221465|0.212286|0.500000| |2.864739|2.895088|3.259452|2.945362|2.486195|2.233901|0.055477|2.263898|2.689213|4.783070|4.285746|3.931509|3.945161|4.961418|6.529852|36.881105|8.866249|17.528102|8.931714|5.427864|4.482435|4.259215|3.138581|3.653607|2.208368|1.956746|1.931667|2.149351|17.817465|2.258434|3.548325|2.367286|3.036878|0.092010|0.071691|0.074004|0.111058|0.085154|0.059362|0.058495|0.174641|0.223368|0.304048|0.500000| |2.711597|2.574543|2.860759|2.515415|2.149418|1.924922|0.048884|1.968652|2.285110|4.061940|3.587189|3.198594|3.521097|4.457827|4.691964|25.357535|5.435180|8.959784|17.524879|8.941238|5.411456|4.653137|3.044805|3.675866|1.850864|1.660846|1.614141|1.745180|14.226857|2.001541|3.166127|2.149886|2.547874|0.087682|0.068116|0.073014|0.093401|0.079442|0.053227|0.050796|0.135148|0.124273|0.218056|0.219073|0.500000| |3.280735|3.160370|3.730599|3.192988|2.616508|2.293377|0.057449|2.369929|2.833872|4.990928|4.631954|4.383976|5.097462|6.913310|6.792864|33.553503|6.552955|8.864992|17.550359|8.846705|6.598288|6.776682|4.175763|4.810440|2.158967|1.896554|1.813739|1.964432|16.519399|2.381853|3.685786|2.567639|3.025439|0.107204|0.079147|0.088871|0.127275|0.104888|0.064150|0.060038|0.152014|0.139491|0.173973|0.218638|0.305757|0.500000| |2.155829|2.110885|2.390930|2.218040|1.920919|1.776772|0.045345|1.875410|2.188999|4.038993|3.289311|2.936514|3.364046|4.466624|4.461628|22.770954|5.402071|6.657875|8.840597|17.508997|8.872989|5.432301|2.978135|3.637091|1.702751|1.529019|1.486948|1.607547|13.093807|1.760983|2.822809|1.836824|2.058235|0.066444|0.054464|0.059440|0.075134|0.067559|0.051080|0.049207|0.165532|0.119378|0.194092|0.138344|0.215115|0.173662|0.500000| |2.442073|2.329547|2.658431|2.392120|2.049396|1.859826|0.047648|1.957898|2.276804|4.121841|3.489614|3.109222|3.714181|4.816384|4.337332|22.579975|4.536705|5.445248|8.971080|17.517344|8.911739|6.449968|3.422868|4.232264|1.747654|1.564058|1.499711|1.603244|13.140531|1.893088|3.008149|2.012681|2.204523|0.075959|0.060933|0.068653|0.083356|0.077319|0.054085|0.050649|0.127913|0.101118|0.138655|0.124487|0.223524|0.215930|0.304761|0.500000| |2.191009|2.234282|2.643819|2.561435|2.185839|2.057587|0.051862|2.254588|2.734722|5.263849|4.026261|3.759431|4.536763|6.728977|6.312392|28.780194|6.983243|5.888057|6.193188|8.733626|17.606408|8.837983|3.848887|4.519318|1.952026|1.720241|1.660389|1.810709|15.158783|1.936355|3.088962|1.965352|2.151581|0.065929|0.054565|0.060720|0.082612|0.074868|0.061225|0.059395|0.263484|0.144552|0.151719|0.124089|0.132141|0.151266|0.220415|0.174929|0.500000| |2.163032|2.149098|2.517433|2.389375|2.055439|1.918075|0.049055|2.093259|2.474980|4.662020|3.649178|3.280557|4.089254|5.463777|4.566879|23.148723|4.560825|4.432107|5.442566|8.954009|17.538454|8.991916|3.839577|4.742232|1.790004|1.590348|1.519651|1.628864|13.487327|1.853308|2.963419|1.909568|2.020433|0.064895|0.053922|0.061279|0.077027|0.073574|0.058147|0.054812|0.144682|0.101605|0.114973|0.100311|0.124888|0.140894|0.211253|0.228286|0.307473|0.500000| |2.962747|2.921243|3.629113|3.275005|2.679252|2.392268|0.060479|2.604756|3.157245|5.699936|4.985302|4.706285|6.799135|8.961404|5.818900|29.524047|4.711066|4.582922|5.981363|6.898842|8.861257|17.506021|6.580279|7.578984|2.158877|1.878909|1.755522|1.871165|15.934759|2.387415|3.704684|2.516522|2.618064|0.089875|0.070915|0.085613|0.113221|0.111288|0.073180|0.065702|0.128093|0.104432|0.106616|0.111324|0.132414|0.199971|0.139730|0.194530|0.173851|0.210776|0.500000| |2.505289|2.574428|3.199064|3.122261|2.601398|2.420522|0.061034|2.747049|3.403787|6.525721|5.041373|4.751836|6.916230|9.038207|5.821854|29.655179|4.673877|4.033925|4.564638|5.462905|8.926202|17.534507|6.723496|7.692361|2.188688|1.895633|1.774566|1.901949|16.307028|2.263160|3.560100|2.294008|2.347858|0.073688|0.060989|0.071749|0.096866|0.095707|0.077170|0.070652|0.138158|0.105643|0.097791|0.096654|0.102759|0.135905|0.123975|0.140530|0.208984|0.229568|0.306088|0.500000| |2.533691|3.145456|3.096389|3.819787|5.051854|6.715703|0.215634|4.694802|3.662888|5.567681|4.674403|2.778344|2.376434|2.068667|2.105810|18.245874|1.867769|1.728566|1.657098|1.541233|1.609828|1.803651|2.312934|3.023820|8.951215|17.746914|8.581156|5.733373|37.772167|4.990075|10.777120|3.624384|3.244117|0.064527|0.068212|0.066857|0.077691|0.077676|0.114607|0.129874|0.048491|0.053316|0.044326|0.050102|0.043422|0.049380|0.040043|0.041252|0.044702|0.041858|0.049477|0.049704|0.500000| |2.133124|2.551905|2.507640|2.927064|3.414727|4.022524|0.110264|3.308582|2.924113|4.736760|3.788398|2.412232|2.069589|1.878047|1.976249|17.136417|1.814027|1.680214|1.572391|1.453441|1.502017|1.639750|1.949347|2.507871|5.709240|8.581507|17.744983|8.925599|37.747298|3.293881|6.378313|2.704670|2.816143|0.056229|0.058115|0.055344|0.066474|0.062472|0.080091|0.095355|0.047130|0.053085|0.043711|0.049079|0.041468|0.046017|0.038283|0.038544|0.042282|0.038920|0.044433|0.044815|0.201375|0.500000| |2.181128|2.609613|2.673270|3.122794|3.362580|3.808281|0.094836|3.374644|3.283173|5.500598|4.286476|2.833735|2.364749|2.189565|2.398406|21.698759|2.226975|2.015719|1.823984|1.665552|1.722872|1.865920|2.131034|2.664511|5.389801|5.683320|8.765280|17.789424|55.341092|3.013041|5.341532|2.573183|2.969793|0.059281|0.058254|0.055937|0.074081|0.065445|0.079002|0.097282|0.057300|0.067279|0.052448|0.059287|0.047660|0.052885|0.044027|0.043404|0.049263|0.044009|0.049621|0.050514|0.122476|0.203523|0.500000| |7.105096|8.828199|6.884469|5.927227|6.350476|4.418787|0.122451|3.723807|3.536990|5.201849|5.728200|3.552183|3.284874|2.728395|2.577614|20.740264|2.190854|2.141248|2.215054|2.025867|2.067262|2.427222|3.472743|4.732442|3.571986|3.193354|2.677634|2.582466|21.320712|9.072364|11.925266|17.487660|5.500761|0.143408|0.175026|0.214158|0.140023|0.197034|0.108033|0.086199|0.055699|0.058875|0.053072|0.062403|0.058514|0.070117|0.050654|0.056285|0.054297|0.053700|0.071658|0.065054|0.090478|0.067293|0.063846|0.500000| |6.769093|8.735254|5.512710|4.912714|5.569897|4.091416|0.113497|3.267561|3.087546|4.619710|4.901122|3.102350|2.792086|2.414290|2.372422|19.470813|2.073043|2.047487|2.073139|1.867040|1.872275|2.136988|2.799000|3.711044|3.641872|3.416113|2.919432|2.773141|21.910715|9.009047|13.503736|17.584852|6.955084|0.138858|0.200609|0.167178|0.123651|0.137820|0.090030|0.078240|0.052374|0.056796|0.051214|0.060796|0.055517|0.064632|0.047289|0.051491|0.049742|0.048435|0.062135|0.056729|0.097183|0.074224|0.068651|0.302833|0.500000| 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