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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 6 6 6 6 6 7 6 6 8 7 6 7 6 6 7 6 6 6 8 6 6 6 6 6 6 8 6 8 1 1 1 1 1 1 1 1 1 1 1 1 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 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
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MUNgauss RevisionA2.0 retrievium 31-Jul-2020 DUDE CC[C@]1(CCN(C1)C(=O)NC)N2CCN(CC2)C(=O)c3ccc4c(c3)OCO4 C65292050 RHF 6-31G(d) (6D,10F) C1 388.211056 |X|Y|Z| 56.993990 33.302701 99.061471
57.288981 21 6 7 8 16 3 2
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|2.465126|2.576409|3.012615|2.719771|2.699764|3.867958|2.905456|2.763727|4.912702|3.492215|2.341209|5.179133|4.077840|5.016149|10.527625|6.359788|4.693540|12.670637|14.448308|36.858105| |2.186769|2.327783|2.707087|2.462980|2.522104|3.691797|2.728543|2.742886|4.993627|3.500832|2.416064|4.421383|3.465273|3.927568|7.165712|4.663041|3.926919|7.706921|11.861917|13.775667|36.858105| |1.919135|2.023396|2.327302|2.183555|2.265775|3.257357|2.351606|2.454319|4.432118|3.233865|2.282564|3.681714|2.795611|3.098310|5.367960|3.747772|3.233909|5.041054|8.039975|7.847531|13.625025|36.858105| |1.870029|1.934631|2.212730|2.118356|2.177578|3.044557|2.183845|2.256842|3.989430|3.016951|2.113259|3.507590|2.608079|2.938168|5.106625|3.694968|3.083753|4.494975|6.912384|6.959002|8.093666|13.942471|36.858105| |2.032817|2.067516|2.366137|2.270553|2.283670|3.134310|2.267234|2.263473|3.940105|3.004501|2.058243|3.844479|2.837512|3.316783|5.980465|4.375064|3.407054|5.069977|7.332784|8.069906|6.983479|7.925680|13.781259|36.858105| |2.347992|2.383172|2.752508|2.579189|2.537993|3.500151|2.584998|2.474161|4.300338|3.206286|2.149962|4.671253|3.508120|4.336053|8.622161|5.964953|4.205258|7.504978|9.644696|13.552563|7.864916|6.729208|7.927416|13.973322|36.858105| |1.873437|1.878183|2.119944|2.078402|2.084879|2.807688|2.016406|2.021974|3.489466|2.724725|1.876947|3.373193|2.448779|2.819190|4.818457|3.639801|2.921468|3.823095|5.757600|5.188539|4.681756|5.395135|8.534648|14.019235|7.759162|73.516695| |1.665709|1.684081|1.887884|1.856150|1.889152|2.565207|1.830491|1.879980|3.272681|2.559272|1.798417|2.934053|2.139330|2.399391|3.967938|2.967472|2.505458|3.200890|5.030864|4.220835|4.229348|5.362773|8.607239|8.605752|5.366418|24.065107|36.858105| |1.674165|1.720737|1.945184|1.894568|1.956703|2.704749|1.922712|2.015402|3.548053|2.741566|1.947501|3.013561|2.214159|2.450255|4.081245|3.018011|2.597974|3.416606|5.427434|4.675901|5.203490|7.758610|14.065204|8.546095|5.403375|14.932450|13.520378|73.516695| |17.551617|8.760170|6.661958|6.733397|4.370451|5.251741|4.457572|3.026662|4.870551|3.668584|2.243329|7.808407|4.618526|3.884484|4.531285|3.660616|4.274773|2.718109|4.518241|2.365454|2.099908|1.866987|1.839247|2.007146|2.296086|3.326076|1.661896|2.950014|0.500000| |17.598772|8.746582|6.600357|5.293110|3.773075|4.925637|4.432759|2.914941|4.858942|3.459250|2.147533|9.580633|6.486429|5.459367|5.676884|4.273394|4.747158|3.279936|5.504439|2.715398|2.356700|2.046906|2.002270|2.206134|2.594161|3.596726|1.778203|3.161478|0.302821|0.500000| |17.546493|8.826037|5.412868|4.670419|3.446872|4.527297|4.062415|2.716423|4.559423|3.240629|2.036532|6.504950|4.510878|3.764531|4.175968|3.133898|3.544469|2.579578|4.450868|2.205213|1.979897|1.752079|1.707068|1.843321|2.105147|3.040921|1.533954|2.737809|0.302204|0.301382|0.500000| |8.887928|17.545957|8.936685|7.166951|5.139506|7.071708|7.043306|3.910596|6.395148|4.414190|2.662976|7.649059|4.815202|3.590718|4.201066|3.273451|4.139425|2.648182|4.556918|2.287788|2.105634|1.858859|1.779117|1.882307|2.130785|3.067500|1.563639|2.843673|0.211197|0.173077|0.214885|0.500000| |8.851460|17.560845|8.765786|5.495454|4.238775|6.340286|6.966744|3.683560|6.379221|4.067111|2.509549|9.206897|6.984704|4.679971|5.030733|3.667843|4.538435|3.142202|5.546281|2.588611|2.356650|2.030270|1.919631|2.036429|2.352768|3.265543|1.654776|3.023657|0.172839|0.208805|0.214457|0.307107|0.500000| |5.915299|6.175402|8.665431|17.612697|8.689566|8.068267|5.719738|4.260549|6.271258|5.280389|2.997600|10.131268|4.772095|3.988056|5.269859|4.943970|6.753684|3.122530|4.937078|2.818160|2.500091|2.228051|2.200149|2.402620|2.743526|3.944885|1.956064|3.502948|0.196524|0.152464|0.125229|0.155446|0.130444|0.500000| |6.348078|7.629938|8.815809|17.592323|8.863076|8.719854|6.502933|4.458450|6.577906|5.365060|3.054322|7.778266|4.180624|3.341897|4.236640|3.616221|4.769122|2.633995|4.344112|2.366768|2.166583|1.943641|1.891490|2.016687|2.261446|3.321323|1.683784|3.042688|0.207913|0.141681|0.141282|0.237057|0.150320|0.304250|0.500000| |3.622318|4.202641|6.041795|8.687198|17.562871|12.372856|5.961911|6.799700|8.610993|9.420379|4.597350|7.261859|3.895223|3.306872|4.746045|4.451542|6.293748|3.037918|4.805511|2.892904|2.696074|2.445435|2.373172|2.497660|2.757629|4.059963|2.060263|3.791885|0.107330|0.095757|0.084728|0.113562|0.100053|0.222304|0.178419|0.500000| |3.697231|4.437476|5.751099|8.766596|17.505256|12.285832|6.073978|6.583638|8.412794|8.929130|4.495298|5.986321|3.402499|2.825210|3.840523|3.336106|4.422586|2.502188|4.107773|2.347305|2.221943|2.031349|1.962368|2.042789|2.231208|3.362392|1.733571|3.182038|0.110760|0.092197|0.088873|0.132267|0.103743|0.187536|0.231416|0.302412|0.500000| |4.700054|7.490668|8.721886|6.465179|6.322925|12.369776|17.529230|6.576576|11.098901|6.309190|3.663142|7.626750|4.952879|3.559421|4.400967|3.421275|4.613189|2.896868|5.036281|2.518926|2.394841|2.094456|1.950455|2.012466|2.263851|3.217795|1.659025|3.089625|0.118920|0.114676|0.114995|0.226366|0.202409|0.133297|0.171564|0.133916|0.154954|0.500000| |4.245637|6.107334|8.635448|5.721735|5.829546|12.439683|17.664721|7.300600|13.580952|6.592674|3.841835|9.797280|6.809134|4.555005|5.748428|4.371457|6.256786|3.815135|6.627107|3.203843|3.044680|2.566134|2.333064|2.398153|2.756529|3.729302|1.908061|3.605556|0.106100|0.113665|0.101362|0.151748|0.176859|0.128905|0.133862|0.138167|0.130301|0.303583|0.500000| |2.716402|3.205254|4.065072|4.772232|7.753947|10.438877|4.855578|9.370491|10.925600|26.111248|9.125486|4.816700|2.952471|2.538330|3.610640|3.083709|3.917206|2.475848|4.082003|2.411801|2.380354|2.216818|2.106036|2.122830|2.260200|3.468697|1.826250|3.432676|0.077832|0.071133|0.067193|0.091525|0.081227|0.116208|0.119391|0.224738|0.233254|0.122217|0.119786|0.500000| |2.163960|2.531781|3.059185|3.089745|3.981184|6.524040|3.786129|7.149501|13.121552|12.496983|17.657383|3.933610|2.654992|2.350352|3.415236|2.737882|3.246134|2.510024|4.263563|2.509608|2.649624|2.502437|2.272485|2.177685|2.266923|3.489650|1.892214|3.698938|0.059608|0.058451|0.054801|0.070271|0.068443|0.078135|0.077904|0.114527|0.106395|0.097132|0.108194|0.181003|0.500000| |2.076484|2.377050|2.841936|3.061161|4.053896|5.924329|3.338026|5.757708|8.997270|12.558948|17.594192|3.602639|2.363728|2.118415|3.070749|2.523044|2.960997|2.208038|3.698649|2.229385|2.300076|2.216432|2.081558|2.024336|2.084482|3.322664|1.802744|3.458152|0.058518|0.055605|0.052674|0.066994|0.062772|0.078570|0.078589|0.120220|0.115440|0.086819|0.090158|0.228023|0.300867|0.500000| |2.156824|2.538372|2.978124|3.096399|4.030246|6.438576|3.712690|6.756539|11.598027|12.245158|17.546165|3.642975|2.435126|2.126275|2.995298|2.396538|2.861385|2.153923|3.688043|2.112054|2.175759|2.054486|1.904208|1.857525|1.941806|3.027756|1.636957|3.135824|0.059870|0.057013|0.055222|0.072909|0.068038|0.076676|0.081183|0.109680|0.116341|0.100927|0.100593|0.201692|0.301644|0.299670|0.500000| |4.441274|5.491318|6.637006|4.453062|4.020841|6.523960|6.451011|4.143098|7.598790|4.485484|2.799259|12.179561|17.458543|8.897193|9.412058|5.846705|7.140522|5.909026|10.642083|4.216639|3.741053|2.960928|2.679133|2.834784|3.457999|4.288972|2.139848|4.015590|0.105873|0.134724|0.105526|0.121806|0.171965|0.114717|0.105204|0.105200|0.092427|0.145244|0.233985|0.084749|0.080774|0.069406|0.072677|0.500000| |6.569646|7.588035|7.130524|4.637367|3.751539|5.584682|5.587857|3.398761|5.988904|3.820320|2.389040|12.383868|17.652802|8.996118|7.692505|4.995794|5.736456|4.492618|7.975038|3.379047|2.943178|2.437424|2.291299|2.477241|2.987815|3.877924|1.926413|3.519956|0.139760|0.218179|0.152462|0.149843|0.259555|0.121966|0.114909|0.095641|0.088636|0.137617|0.166351|0.075004|0.067011|0.060330|0.063154|0.302197|0.500000| |3.824561|3.905191|4.129785|3.251063|2.877996|4.198993|3.646168|2.767613|4.969359|3.265659|2.119564|7.667056|8.860150|17.687772|12.518653|5.722116|5.021282|7.641229|14.661031|4.804114|3.882166|3.048859|2.850578|3.160942|4.059348|4.772913|2.319036|4.234320|0.092838|0.127811|0.094876|0.089199|0.117832|0.091234|0.080188|0.078693|0.069134|0.089572|0.113042|0.063528|0.061010|0.054526|0.055262|0.216860|0.215484|0.500000| |4.839135|4.483045|4.752472|3.846815|3.201333|4.398961|3.753464|2.781692|4.782131|3.334486|2.117383|9.612971|8.902374|17.542162|12.562506|7.123942|5.903626|5.926373|9.345161|4.292722|3.382597|2.780511|2.719517|3.127728|4.020664|4.878320|2.317508|4.113635|0.119274|0.178625|0.113949|0.099284|0.125348|0.114125|0.093749|0.088090|0.076181|0.091075|0.108430|0.066472|0.059688|0.055079|0.054931|0.174439|0.218494|0.300606|0.500000| |3.138177|3.261918|4.135247|3.911574|3.825980|5.134522|3.707049|3.439296|5.681698|4.370403|2.743831|7.672545|5.008988|5.701428|12.394710|17.676069|8.914015|7.221531|8.917770|7.468766|5.397620|4.413731|4.452338|5.399678|7.423291|7.720420|3.461678|6.309648|0.086395|0.096148|0.074515|0.079137|0.086021|0.119156|0.089363|0.120298|0.088117|0.085177|0.107496|0.086168|0.078809|0.072915|0.067331|0.131315|0.109745|0.127735|0.144273|0.500000| |3.968391|3.840703|4.717219|4.439822|3.869073|4.949315|3.769070|3.125142|5.110965|3.908966|2.426315|9.506156|5.832938|7.069141|12.504115|17.547138|8.880432|5.816570|7.858310|5.089685|3.842430|3.246300|3.320292|4.021273|5.294238|6.277033|2.847529|4.980073|0.110339|0.128643|0.091362|0.090031|0.098585|0.144903|0.101659|0.116228|0.089408|0.087729|0.104780|0.079224|0.067908|0.064363|0.061034|0.134100|0.130495|0.144120|0.211147|0.301866|0.500000| |4.213875|4.659076|7.115349|7.587625|7.266287|8.581450|5.758766|4.919509|7.319003|6.030510|3.401866|12.410696|5.736158|5.019846|7.706401|9.008749|17.644408|4.414038|6.507529|4.023640|3.466828|2.991495|2.921020|3.222283|3.814238|5.063084|2.455832|4.481500|0.120435|0.121532|0.094463|0.112424|0.112863|0.240213|0.147935|0.241675|0.145281|0.122162|0.148682|0.123590|0.092720|0.088517|0.082926|0.144289|0.127353|0.110039|0.132045|0.217493|0.219495|0.500000| |3.765152|4.459162|6.644019|5.521123|5.736337|9.015862|6.628530|5.689981|9.235515|6.330955|3.675167|12.206693|7.139701|5.858627|9.402830|8.887044|17.449115|5.788703|8.570983|4.944665|4.375343|3.529858|3.235491|3.437217|4.158232|5.134108|2.528431|4.793325|0.100114|0.109680|0.087314|0.106625|0.117914|0.147591|0.117773|0.169502|0.120572|0.134001|0.205946|0.118273|0.105939|0.091710|0.089198|0.211934|0.144367|0.131218|0.135004|0.218581|0.174287|0.302023|0.500000| |2.198246|2.383101|2.762127|2.463258|2.537149|3.820784|2.862703|2.882877|5.400535|3.611185|2.513736|4.443954|3.580043|3.914810|6.740653|4.277931|3.842157|7.244988|12.917598|8.987587|17.753795|8.892443|5.717522|5.012697|5.627235|6.587761|3.450421|7.407308|0.058020|0.065349|0.055525|0.060003|0.068001|0.068148|0.060398|0.074119|0.062138|0.070060|0.090968|0.067204|0.077678|0.065475|0.063262|0.111970|0.084745|0.110145|0.091513|0.130077|0.097560|0.092861|0.123152|0.500000| |1.774585|1.883137|2.149607|2.024236|2.124508|3.080049|2.211257|2.364706|4.325179|3.141164|2.267726|3.319967|2.520031|2.719059|4.514225|3.175127|2.861264|4.109273|6.905646|5.595411|8.801046|17.750392|8.928116|5.634721|4.879453|7.759110|4.654460|12.169675|0.047951|0.052064|0.045323|0.048536|0.052682|0.056797|0.050483|0.063315|0.053473|0.055299|0.067095|0.059469|0.069834|0.061320|0.056937|0.074930|0.061878|0.075010|0.068040|0.101075|0.077345|0.074309|0.087628|0.212243|0.500000| |2.503740|2.479992|2.835957|2.671136|2.559523|3.459973|2.580187|2.392028|4.109850|3.091788|2.049512|4.892179|3.636416|4.674835|9.216695|6.502722|4.311801|6.851185|8.881912|8.773297|5.599964|4.879670|5.639177|8.951009|17.751361|12.199494|4.663617|7.774522|0.068354|0.078061|0.062104|0.061124|0.067466|0.080483|0.065154|0.076964|0.062481|0.062878|0.075257|0.061308|0.059193|0.055259|0.051714|0.095741|0.086636|0.118703|0.126583|0.210641|0.175371|0.109354|0.112099|0.123655|0.106320|0.500000| |1.574337|1.583613|1.751867|1.712217|1.728467|2.354654|1.697284|1.722594|3.017647|2.331855|1.644725|2.710970|2.002084|2.257087|3.656822|2.668139|2.266988|2.962422|4.770039|3.777998|3.788768|4.662846|6.702185|6.697118|4.658782|16.561748|17.590143|16.567073|0.043481|0.046755|0.040557|0.040891|0.043459|0.049963|0.043472|0.051793|0.044271|0.043053|0.049194|0.046241|0.048003|0.045656|0.041948|0.055590|0.050597|0.061475|0.060867|0.084011|0.071759|0.061313|0.063347|0.088036|0.116031|0.116083|0.500000| |1.601339|1.616747|1.812533|1.808867|1.853847|2.491882|1.758793|1.830453|3.162924|2.524844|1.781242|2.781292|1.997637|2.203612|3.589683|2.753916|2.372732|2.818841|4.447133|3.576391|3.580400|4.403554|6.301995|6.300115|4.407992|16.597275|17.670720|16.594530|0.044719|0.047162|0.041004|0.041970|0.043858|0.053093|0.045752|0.056485|0.047600|0.044415|0.050470|0.050397|0.051749|0.050107|0.044991|0.055320|0.050211|0.058706|0.059584|0.089016|0.074250|0.065787|0.066274|0.083613|0.110725|0.110937|0.297123|0.500000|
1289.358405 -8483.287213 3345.660057 -173.786587 -4022.055338 2731.144503 -1290.910835 2.001204 40B1E7FFFFFFFFF5 43FD7D11AB1B3253 43822594B810BC82 41E563BA14400004 C040800000000003 435D0E4AD6EF8112