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12.00000 31.97207 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 14.00307 31.97207 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 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 11395.3168 17073.9346 27635.8332 0.99974 -0.02263 0.00141 0.02262 0.99974 0.00256 -0.00147 -0.00253 1.00000 1 0.00760 0.00507 0.00313 0.15838 0.10570 0.06530 33.83 35.24 51.13 62.18 88.21 100.40 105.04 112.24 130.45 138.32 145.83 165.88 190.73 205.21 265.40 272.45 289.95 326.13 354.50 358.57 372.20 374.26 384.44 398.75 400.77 421.26 459.96 467.13 500.73 508.24 523.44 555.80 566.40 618.41 640.13 690.74 700.00 734.57 794.12 818.05 853.07 865.28 903.56 944.14 979.67 997.83 1022.27 1063.19 1073.29 1085.29 1126.96 1154.22 1157.75 1219.87 1224.33 1230.23 1231.99 1273.05 1398.03 1414.09 1424.08 1469.34 1495.90 1523.73 1527.71 1528.19 1567.74 1577.81 1605.07 1637.73 1642.79 1664.43 1678.17 1678.68 1679.73 1682.71 1687.44 1691.50 1724.76 1783.83 1800.74 1846.12 1867.40 1876.26 1882.92 1945.12 1946.19 1986.72 1990.73 1992.77 2014.42 2024.93 2081.03 2082.49 2096.94 2118.09 2124.43 2163.23 2187.15 2200.09 2228.75 2251.47 2254.72 2254.75 2256.87 2268.78 2286.45 2336.94 2342.45 2344.44 2350.17 2358.14 2359.06 2360.11 2361.38 2368.21 2368.97 2371.82 2376.28 2386.68 2403.31 2448.67 2487.02 2604.68 2613.25 2647.16 4596.43 4607.18 4621.11 4623.18 4623.67 4625.02 4630.80 4634.39 4667.58 4702.84 4703.54 4706.07 4708.33 4714.75 4718.62 4719.45 4721.58 4725.53 4733.30 4739.01 4744.77 4794.42 4810.58 5341.88 0.449660 0.476044 0.476988 0.390841 -2289.141110 -2289.114726 -2289.113782 -2289.199929 2.889385D-04 MUNgauss RevisionA2.0 retrievium 14-Aug-2020 DUDE CC[C@@]1(Cc2c(sc3c2c4nnc(n4c5n3c(nn5)SCC)SCC)CO1)C C02293982 RHF 6-31G(d) (6D,10F) C1 436.117375 |X|Y|Z| 96.922291 78.757356 20.214933 53.636739 19 6 7 8 16 11 6 1 1 |36.858105| |12.463104|36.858105| |7.355170|12.425826|36.858105| |4.865892|7.596941|12.364246|36.858105| |3.756387|4.989505|7.583288|12.627908|36.858105| |3.681640|4.530930|6.829134|7.686986|14.216458|36.858105| |2.765920|3.207461|4.217521|4.738443|7.400196|10.962919|388.023441| |2.594667|3.108087|3.981310|5.058455|8.226851|7.756564|78.149689|36.858105| |2.951064|3.716552|4.888360|7.202493|13.174095|8.239593|52.636563|14.162810|36.858105| |2.663564|3.338271|4.036752|5.857292|7.232264|5.075956|33.744877|7.679467|12.692767|36.858105| |2.734427|3.423320|4.058003|5.699166|5.961858|4.313217|27.354816|5.317124|7.629483|13.095670|53.358707| |2.286125|2.744405|3.119765|3.995757|4.204543|3.353137|22.799537|4.331334|5.313774|8.258969|18.180368|53.358707| |2.094981|2.482466|2.836502|3.583767|4.006777|3.301651|23.864941|4.761041|5.413300|8.389971|11.878916|20.561137|36.858105| 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|1.449932|1.625154|1.739437|1.993015|2.077752|1.868443|13.612630|2.305073|2.400249|2.878635|4.143568|5.337823|4.300861|4.638273|3.100540|3.462216|2.399906|3.658137|4.438168|14.028405|1.932256|1.676251|46.220926|8.769871|17.566676|1.643267|2.870643|1.732455|0.040059|0.038601|0.038611|0.044635|0.047202|0.054489|0.059558|0.055342|0.056594|0.045406|0.044965|0.044326|0.209889|0.172400|0.500000| |1.465978|1.632602|1.742121|1.970757|2.023340|1.820139|13.053909|2.172595|2.288498|2.704116|4.087931|5.259683|3.909312|4.176537|2.757868|3.174668|2.178882|3.228801|3.814290|12.986068|1.768834|1.554610|36.640048|8.877393|17.562526|1.618184|2.842500|1.768907|0.040930|0.039005|0.038812|0.044299|0.047821|0.053200|0.059731|0.049815|0.051941|0.042000|0.042251|0.041076|0.211959|0.212125|0.301555|0.500000| |1.451166|1.616151|1.753578|1.988860|2.103047|1.912431|14.117138|2.376343|2.431969|2.842180|4.138899|5.314851|4.294459|4.631632|3.187454|3.594763|2.517780|3.849186|4.605564|14.729569|2.039108|1.764065|46.224227|8.768306|17.566253|1.679530|2.898617|1.781446|0.040420|0.038345|0.038774|0.043916|0.046715|0.053352|0.059439|0.057463|0.060923|0.047804|0.047784|0.046048|0.172328|0.209976|0.301039|0.301503|0.500000| |3.998000|4.412094|5.802222|5.040682|5.827531|8.877272|44.293729|4.359836|4.343129|3.289755|4.016542|3.334592|2.414610|3.809309|2.817956|4.577693|2.969126|3.397347|3.312365|22.107677|2.403828|2.283703|14.283161|1.815070|1.596608|17.595697|17.012515|4.820702|0.100595|0.093852|0.127472|0.123163|0.100682|0.129172|0.110750|0.063336|0.062734|0.056147|0.065060|0.065747|0.050526|0.051747|0.042966|0.041989|0.043721|0.500000| |4.274594|4.623051|6.725116|5.322923|6.049133|8.895327|42.302736|4.327392|4.416467|3.355127|4.316001|3.553377|2.519923|3.881558|2.828339|4.530239|2.902104|3.351347|3.306664|21.086242|2.319631|2.187621|14.788630|1.910267|1.669130|17.512650|16.493450|6.859417|0.115234|0.096292|0.132117|0.116839|0.107742|0.122928|0.122453|0.060293|0.062129|0.054114|0.063337|0.061394|0.052855|0.055489|0.044329|0.044106|0.045865|0.302344|0.500000| |6.788522|6.670081|8.790887|5.492000|4.715898|4.879814|25.140585|3.190350|3.582670|3.061215|4.362929|3.584214|2.405906|3.485385|2.398818|3.554128|2.268649|2.758390|2.832209|15.637428|1.826369|1.714039|14.125326|1.918814|1.669133|6.095916|12.911207|17.589066|0.222118|0.137178|0.183206|0.139279|0.160113|0.123325|0.142540|0.048341|0.049989|0.043522|0.049123|0.047553|0.054010|0.056544|0.043953|0.044941|0.045300|0.132155|0.194566|0.500000| |4.646844|5.467242|8.725566|7.028408|6.722418|6.625300|32.520364|4.244896|4.926268|3.997164|5.766894|4.525444|3.013194|4.430337|3.015674|4.524896|2.781052|3.330090|3.454627|18.612278|2.118384|1.943943|17.034810|2.275559|1.936375|6.812734|12.010554|17.571084|0.136507|0.103073|0.124282|0.123578|0.141169|0.140648|0.188124|0.055704|0.058395|0.048949|0.055715|0.053356|0.063442|0.067832|0.050523|0.051573|0.052678|0.136983|0.214350|0.301644|0.500000| |5.856586|7.019557|8.812983|6.666065|5.093417|4.559632|23.862851|3.322009|3.972619|3.586435|5.511274|4.380257|2.808280|3.957971|2.608146|3.730786|2.325612|2.873523|3.038249|15.381510|1.811596|1.669900|16.050892|2.226049|1.896640|4.789918|10.084241|17.557230|0.186808|0.128361|0.138343|0.142304|0.206417|0.142213|0.205097|0.048388|0.050038|0.042638|0.047392|0.045979|0.063465|0.066293|0.049545|0.051273|0.050870|0.105864|0.137442|0.301130|0.302350|0.500000| |2.660539|3.368653|3.893471|5.675321|6.318746|4.557475|29.603173|6.078287|8.891148|17.556316|12.564277|9.202137|6.792822|12.454242|6.164853|7.430201|4.005410|5.100353|6.191630|22.191574|2.565965|2.184074|31.125162|3.603569|2.851324|3.495902|6.211821|3.387382|0.069764|0.068375|0.070416|0.096200|0.095880|0.165612|0.163926|0.072512|0.069751|0.055485|0.058606|0.060230|0.105918|0.096886|0.077704|0.071788|0.073913|0.087778|0.085880|0.079525|0.098377|0.092390|0.500000| |2.846632|3.525900|4.338374|5.852881|6.260276|4.613768|28.871226|5.399333|7.480188|9.315528|25.816973|13.234839|7.037503|9.321217|5.027296|6.357526|3.548766|4.501914|5.285966|20.402091|2.377912|2.054991|31.241061|4.088323|3.091611|3.634068|6.360553|4.455197|0.079014|0.070982|0.073865|0.091199|0.103752|0.135672|0.206332|0.064375|0.067174|0.052356|0.057027|0.055279|0.115106|0.124821|0.078591|0.079732|0.081517|0.085744|0.096631|0.099501|0.140175|0.128890|0.184211|0.500000| 2287.956041 -11857.802972 4276.636240 -225.461207 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