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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 59 6 6 6 1 6 8 7 6 6 6 6 6 6 6 6 7 6 8 6 6 7 7 6 6 7 6 6 6 6 6 6 6 6 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 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 6795.7985 32614.8140 35256.7645 1.00000 -0.00223 -0.00061 0.00223 0.99998 -0.00660 0.00062 0.00659 0.99998 1 0.01275 0.00266 0.00246 0.26557 0.05534 0.05119 8.81 19.23 29.24 47.36 48.26 60.23 66.09 72.67 86.08 105.12 133.16 151.81 169.76 185.11 204.43 216.98 224.22 270.67 283.44 300.14 305.65 323.68 355.39 366.65 389.98 411.05 413.01 420.41 432.98 440.63 471.60 520.28 534.07 602.72 652.88 661.93 664.00 715.10 722.26 766.12 786.28 798.27 800.71 828.33 840.10 887.19 922.64 927.24 932.77 969.18 1008.47 1050.94 1068.73 1102.57 1107.63 1118.65 1131.14 1155.52 1185.91 1206.99 1237.65 1249.74 1275.90 1293.22 1365.30 1371.01 1400.06 1402.14 1463.66 1473.23 1495.94 1507.22 1517.79 1539.49 1559.43 1569.46 1575.74 1588.34 1599.44 1606.24 1623.58 1624.78 1635.48 1650.14 1659.75 1675.62 1683.37 1687.08 1689.69 1700.85 1738.13 1751.32 1757.40 1814.14 1837.33 1846.61 1862.14 1864.19 1874.27 1916.01 1924.43 1968.69 1984.70 2041.32 2061.11 2080.79 2093.84 2103.35 2118.15 2156.95 2202.20 2235.05 2250.12 2251.23 2255.76 2256.17 2261.25 2268.19 2293.93 2313.21 2330.28 2330.38 2337.35 2339.08 2346.62 2347.65 2354.52 2356.10 2363.71 2365.01 2377.19 2384.86 2398.39 2418.24 2446.54 2504.71 2539.24 2581.87 2595.93 2604.33 2613.87 2711.74 2768.72 2847.37 4609.68 4610.35 4611.97 4628.81 4633.02 4642.20 4685.74 4688.63 4689.39 4708.95 4718.17 4719.73 4729.19 4732.66 4741.64 4760.82 4776.99 4803.04 4805.94 4817.99 4842.36 4859.34 4875.58 4890.32 4901.79 4962.94 5579.88 0.519478 0.548511 0.549455 0.453784 -1383.896338 -1383.867305 -1383.866361 -1383.962032 3.208821D-04 MUNgauss RevisionA2.0 retrievium 09-Jan-2021 DUDE CC[C@@H](C(=O)Nc1cc(cc(c1)C)C)n2c(=O)c3c(n(nc3c(n2)C)c4ccccc4)C C21943307 RHF 6-31G(d) (6D,10F) C1 429.216475 |X|Y|Z| 129.127097 53.229282 36.865410 63.279400 24 6 7 19 5 |36.858105| |12.470365|36.858105| |7.447627|12.406574|36.858105| |6.916920|8.892120|17.639174|0.500000| |4.883577|7.553738|12.404470|0.247081|36.858105| |4.086441|5.823613|7.963760|0.166613|15.932438|73.516695| |4.246318|6.037517|7.864956|0.208774|13.993648|14.931598|53.358707| |3.274167|4.294972|5.014164|0.135032|7.611005|11.524013|18.409359|36.858105| |2.919528|3.603688|4.003235|0.114454|5.151744|7.873166|10.868930|13.636583|36.858105| |2.424391|2.894518|3.133225|0.088361|3.886195|6.376383|7.070279|7.885413|13.811601|36.858105| |2.241495|2.683427|2.903531|0.079459|3.673754|6.411495|6.209228|6.877973|7.979906|13.664300|36.858105| |2.385290|2.927195|3.217767|0.085241|4.298659|7.939177|6.969733|7.929367|6.883177|7.890199|13.787139|36.858105| |2.857034|3.674281|4.192978|0.108146|6.262525|11.622335|10.531581|13.773230|7.922549|6.821199|7.925059|13.655452|36.858105| |2.108207|2.533554|2.745645|0.071853|3.522662|6.861027|5.219293|5.040115|4.452003|5.006295|7.562577|12.604108|7.602002|36.858105| |2.160664|2.483999|2.631851|0.075659|3.066800|5.025034|5.292595|5.004966|7.570714|12.607365|7.561728|5.018779|4.426361|3.782404|36.858105| |6.235512|7.626347|13.104909|0.260083|7.797249|12.345187|7.182061|3.894516|3.194273|2.632120|2.512141|2.804954|3.524536|2.497848|2.252680|53.358707| |4.603632|5.109878|7.878254|0.212335|6.102113|10.049084|6.308593|3.600973|3.034878|2.536227|2.419760|2.672062|3.281144|2.393724|2.195334|18.811353|36.858105| |4.165723|4.611427|7.074806|0.227946|5.923081|9.163583|6.749018|3.852449|3.320954|2.739202|2.560218|2.774554|3.390042|2.434896|2.380477|11.481833|15.787595|73.516695| |3.749061|3.945272|5.156418|0.135598|4.407646|7.948220|4.776574|2.918067|2.508818|2.171938|2.115425|2.338444|2.779203|2.166095|1.907593|11.029649|13.159534|14.316257|36.858105| |3.000295|3.085592|3.821897|0.104710|3.451106|6.260236|3.967746|2.525540|2.227959|1.970217|1.928423|2.107592|2.435037|1.979715|1.757026|7.001496|7.329840|10.892587|13.843510|36.858105| |2.740987|2.785577|3.274850|0.087419|2.995196|5.566672|3.456634|2.240170|1.983138|1.778623|1.760496|1.929265|2.200537|1.845773|1.593980|5.874396|5.297781|7.815875|8.823170|14.167160|53.358707| 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|8.827842|17.621215|8.841709|0.174377|6.903135|10.796376|7.223992|4.037720|3.330308|2.751162|2.625446|2.924812|3.658368|2.591801|2.348158|9.356513|4.615253|7.148624|3.790854|2.976079|3.761567|4.238240|3.903671|5.128114|10.205500|4.453358|2.296590|2.074248|1.809709|1.727559|1.851524|2.137044|2.562542|0.172673|0.210873|0.211782|0.303727|0.500000| |4.539165|6.159053|7.728628|0.241486|9.493530|10.899294|26.077652|9.367365|7.715025|4.952242|4.105908|4.294327|5.762569|3.291790|3.932897|6.864797|4.517762|8.943131|3.384172|2.837185|3.341297|3.408683|2.996201|3.209254|5.426608|2.680017|2.087184|1.975279|1.729649|1.611236|1.671154|1.888941|2.702266|0.130316|0.107617|0.108839|0.201466|0.139889|0.500000| |3.074359|3.706121|4.070786|0.122102|4.847012|7.106156|10.069047|8.890335|17.682107|8.949113|5.659123|4.954534|5.641655|3.556566|7.020944|4.350482|3.049892|6.040485|2.494711|2.217526|2.670711|2.682903|2.253209|2.355482|3.730901|2.063655|1.728550|1.674103|1.497471|1.396705|1.428463|1.578891|2.189565|0.088881|0.075287|0.079091|0.120065|0.092080|0.238463|0.500000| |1.993757|2.336314|2.494728|0.068449|3.048686|5.386854|4.936588|4.952613|5.666669|8.905327|17.692223|8.935546|5.637602|7.006956|7.035284|3.000160|2.138850|4.004613|1.903257|1.757190|2.202295|2.219266|1.791732|1.859138|2.784460|1.710528|1.469968|1.465837|1.335515|1.237907|1.241090|1.342929|1.733043|0.054881|0.051573|0.052960|0.070234|0.063888|0.092919|0.124378|0.500000| |2.940393|3.831275|4.427808|0.109184|6.857409|15.050188|9.559926|8.943065|5.643645|4.932564|5.647260|8.889494|17.814792|7.062180|3.545451|5.243489|3.530920|6.263260|3.027046|2.618837|3.246535|3.381093|2.872899|3.105051|4.865732|2.749040|2.063869|2.015217|1.767771|1.618669|1.645030|1.837391|2.430994|0.077074|0.076844|0.074934|0.109573|0.109671|0.143658|0.124186|0.124129|0.500000| |2.143861|2.588667|2.741446|0.070487|3.493089|6.941813|5.017358|4.625459|3.990526|4.291735|5.883377|8.846236|6.780714|17.547522|3.339326|3.404356|2.350472|4.170879|2.141603|1.943167|2.492930|2.585230|2.093530|2.234090|3.319052|2.103841|1.649521|1.638291|1.479738|1.367347|1.375039|1.498361|1.841014|0.056646|0.056559|0.056965|0.075080|0.075103|0.087635|0.090760|0.152134|0.193000|0.500000| |2.065389|2.467593|2.733451|0.071451|3.501366|7.017324|5.008559|4.622922|3.992341|4.297507|5.895100|8.848841|6.768241|17.547657|3.344690|3.469779|2.485848|4.488708|2.276262|2.097113|2.661746|2.707616|2.179146|2.255489|3.307426|2.082696|1.765479|1.781123|1.602078|1.460502|1.453029|1.581414|2.018518|0.055304|0.055059|0.053983|0.070323|0.070131|0.087592|0.090805|0.152563|0.192477|0.302459|0.500000| |1.906031|2.245137|2.402753|0.063780|2.974387|5.647977|4.436272|4.179168|3.978327|4.742739|7.257933|8.829787|5.582067|17.577884|3.810518|2.992399|2.124630|3.863945|1.939713|1.794829|2.287465|2.327786|1.863859|1.942046|2.859353|1.815860|1.531669|1.537962|1.400646|1.291780|1.288976|1.392678|1.741833|0.051373|0.050255|0.050618|0.065485|0.063420|0.080277|0.090489|0.223150|0.141087|0.301508|0.301495|0.500000| |2.041600|2.331154|2.410407|0.068418|2.776672|4.610645|4.656942|4.290708|5.888498|8.845745|6.735541|4.603705|3.969066|3.644021|17.545019|2.827287|2.004117|3.804292|1.760767|1.623523|2.025083|2.036643|1.648449|1.715214|2.594520|1.575243|1.353381|1.334278|1.221846|1.145860|1.158381|1.252454|1.613918|0.057516|0.051759|0.054955|0.072391|0.061962|0.095351|0.152381|0.191981|0.090457|0.091534|0.087773|0.104715|0.500000| |1.976963|2.245735|2.409856|0.069446|2.786480|4.640937|4.659860|4.295801|5.898934|8.847370|6.723694|4.601130|3.970541|3.641228|17.545233|2.869863|2.090013|4.048825|1.836477|1.712844|2.115603|2.097980|1.691985|1.727615|2.593427|1.568586|1.417151|1.409876|1.289528|1.200391|1.205304|1.301435|1.732189|0.056214|0.050689|0.052348|0.068225|0.059182|0.095510|0.152793|0.191296|0.090513|0.087582|0.091691|0.104518|0.302307|0.500000| |2.257371|2.563806|2.703385|0.079350|3.064022|4.897884|5.334293|4.739637|7.258914|8.825937|5.567101|4.166946|3.958708|3.215633|17.577427|3.118712|2.235894|4.352558|1.927227|1.772971|2.178552|2.172615|1.771278|1.827572|2.788473|1.649673|1.447125|1.421323|1.295120|1.213168|1.229512|1.335611|1.781094|0.065028|0.056737|0.059952|0.080170|0.066198|0.115385|0.223521|0.140753|0.090265|0.080769|0.080847|0.088309|0.301681|0.301740|0.500000| |3.181633|3.381434|3.525291|0.084277|3.317230|6.641895|3.652757|2.375443|2.036044|1.831581|1.855801|2.097264|2.423062|2.055050|1.610901|6.028187|3.945575|5.635838|4.568026|3.859794|5.947087|8.452071|6.643062|8.924881|8.358999|17.562062|3.607882|3.092456|2.633072|2.533673|2.800527|3.369195|2.969753|0.077853|0.100742|0.081315|0.080078|0.105862|0.069378|0.054716|0.047244|0.076238|0.059528|0.059339|0.051178|0.042711|0.042700|0.044327|0.500000| |4.084976|4.283798|4.082655|0.094669|3.648604|7.026795|3.981786|2.527186|2.164239|1.921181|1.920914|2.156348|2.520630|2.071723|1.688969|6.724819|3.964013|5.680614|4.154488|3.366526|4.827800|6.309634|5.503092|8.959833|10.400699|17.622106|2.939934|2.540946|2.203800|2.144991|2.372950|2.808316|2.679422|0.094486|0.133002|0.105963|0.097967|0.142853|0.076308|0.058689|0.048585|0.078470|0.060481|0.058504|0.051551|0.044974|0.044207|0.046802|0.299551|0.500000| |3.545213|3.475042|3.489583|0.085445|3.058058|5.745411|3.431863|2.195282|1.920544|1.717442|1.707588|1.888221|2.170739|1.818084|1.532347|6.025219|3.920798|5.591388|4.547286|3.846880|5.942620|8.493416|6.640104|8.912891|8.332288|17.555804|3.617343|2.964840|2.558348|2.546340|2.930193|3.590298|2.963042|0.086372|0.119138|0.090876|0.080950|0.105985|0.067126|0.052632|0.043542|0.066398|0.052211|0.051840|0.045775|0.040648|0.040529|0.042685|0.302682|0.299250|0.500000| |2.060056|2.144312|2.496140|0.067841|2.455117|4.633341|2.967945|2.018359|1.817070|1.674697|1.684617|1.838349|2.032624|1.798670|1.513438|4.054962|3.555560|5.931778|4.567253|6.288249|9.755196|7.002273|4.298143|3.294530|3.954153|2.913375|8.925265|17.739607|8.900088|5.642561|4.953683|5.640209|6.296963|0.056369|0.061404|0.051678|0.054395|0.059174|0.058144|0.049364|0.043634|0.060709|0.048906|0.053998|0.046032|0.039207|0.041741|0.041777|0.085207|0.070174|0.079061|0.500000| |1.661606|1.696605|1.900280|0.052076|1.864998|3.473076|2.316970|1.603699|1.476849|1.384906|1.394707|1.498185|1.617103|1.482038|1.275506|2.967368|2.473272|4.216304|2.958032|3.665000|5.678729|4.680913|2.911674|2.412918|2.944007|2.261286|5.660302|8.933834|17.724691|8.911876|5.645316|4.949820|3.823814|0.045684|0.049244|0.042564|0.043693|0.046955|0.045889|0.040324|0.036661|0.047618|0.040431|0.044106|0.038579|0.033356|0.035370|0.035244|0.066001|0.055814|0.063208|0.215062|0.500000| |1.582388|1.577180|1.721043|0.047179|1.651631|3.039249|2.055251|1.412866|1.310225|1.227278|1.227830|1.309513|1.412324|1.290850|1.139552|2.679996|2.174104|3.662143|2.581611|3.078054|4.925857|4.307690|2.640106|2.240443|2.712161|2.167686|4.962440|5.644257|8.918789|17.722352|8.909236|5.643957|3.076064|0.043474|0.047365|0.040961|0.040530|0.043756|0.041086|0.036066|0.032340|0.041400|0.035527|0.037879|0.033736|0.030008|0.031419|0.031669|0.062448|0.053632|0.062766|0.124078|0.214779|0.500000| |1.797843|1.751149|1.885487|0.051468|1.758206|3.208495|2.161278|1.460176|1.348280|1.249270|1.240300|1.323979|1.444478|1.292927|1.157469|2.989623|2.391844|3.926331|2.897809|3.387234|5.698372|5.213052|3.087766|2.610232|3.087688|2.563795|5.661082|4.952041|5.647123|8.906648|17.724223|8.942844|3.171644|0.049160|0.054941|0.046537|0.044411|0.048656|0.043443|0.037351|0.032472|0.042431|0.035840|0.037582|0.033623|0.030532|0.031624|0.032348|0.072299|0.062489|0.077414|0.107547|0.124090|0.214714|0.500000| |2.341342|2.259808|2.466287|0.066639|2.227914|4.057422|2.663199|1.754097|1.593973|1.450997|1.432115|1.542423|1.718959|1.487890|1.327870|4.118328|3.333862|5.211272|4.366458|5.152505|9.882497|9.285041|4.936648|3.856706|4.325943|3.657461|8.943746|5.647691|4.951836|5.634455|8.884969|17.749190|4.238684|0.063428|0.073770|0.059361|0.055851|0.062718|0.053469|0.044245|0.037049|0.050940|0.041356|0.043171|0.038232|0.034859|0.035972|0.037220|0.099939|0.084916|0.113902|0.124367|0.107516|0.123915|0.214401|0.500000| |2.395742|2.504285|3.071405|0.087169|2.974995|5.382624|3.630620|2.413450|2.180498|1.966431|1.931506|2.084341|2.346316|1.968030|1.772315|4.980766|4.895635|8.978877|5.940173|8.897291|8.703315|6.234299|4.508382|3.441840|4.415158|2.822658|5.696470|6.129488|4.519987|3.638626|3.540387|4.170582|17.569142|0.067406|0.070451|0.058666|0.063643|0.066616|0.072351|0.060085|0.049346|0.068729|0.052566|0.058710|0.050118|0.045126|0.048907|0.049493|0.078300|0.069550|0.075356|0.208892|0.116312|0.086015|0.083068|0.103594|0.500000| |2.427394|2.428859|2.885636|0.082961|2.654880|4.689131|3.253317|2.135028|1.957779|1.762752|1.711978|1.823847|2.044320|1.716549|1.612284|4.718892|4.514334|8.038886|5.650711|8.895697|9.376695|6.431737|4.463121|3.373296|4.259087|2.801521|6.572569|6.122060|4.731296|4.105145|4.226687|5.136570|17.586518|0.069074|0.072772|0.059571|0.061277|0.064173|0.066237|0.054844|0.043925|0.059381|0.046307|0.050344|0.044041|0.041363|0.044229|0.045505|0.075851|0.068657|0.077656|0.168693|0.114593|0.095402|0.098967|0.128778|0.301504|0.500000| |2.830111|2.895700|3.643269|0.108544|3.325443|5.707971|4.069322|2.606571|2.371437|2.088438|1.999585|2.130804|2.436645|1.958791|1.888536|5.940897|6.353109|12.878470|6.951138|9.040209|7.733713|5.978052|4.719801|3.672785|4.921106|2.902052|4.653728|4.362065|3.463579|3.044140|3.136957|3.759015|17.645430|0.081889|0.083287|0.067790|0.073014|0.074522|0.083571|0.066890|0.050589|0.070257|0.052338|0.057352|0.049813|0.047799|0.051611|0.053603|0.077251|0.072387|0.077895|0.130475|0.087987|0.073383|0.076433|0.100109|0.302398|0.299175|0.500000| 1382.795969 -9326.533906 3702.180161 -189.326106 -4430.883882 3046.468001 -1384.415881 2.001171 408AFFFFFFFFFFEB 44986E04800B624A 441B6E0E09084A6E 41E12626E0000002 37C16C2614EA0800 43D0F5BCF928BBE8