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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 6 6 6 6 16 6 6 6 6 7 7 1 8 6 6 6 1 6 6 6 6 6 6 8 6 8 6 6 6 6 7 7 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 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 15546.3511 19116.0211 28691.1213 0.99997 -0.00799 0.00044 0.00799 0.99988 -0.01307 -0.00033 0.01307 0.99991 1 0.00557 0.00453 0.00302 0.11609 0.09441 0.06290 13.14 18.89 24.23 27.06 31.81 33.27 59.63 66.58 75.47 97.78 99.10 117.38 123.23 182.23 196.13 200.22 231.25 241.75 251.91 308.65 319.89 327.19 358.53 364.25 386.00 388.40 417.72 458.75 478.64 508.02 525.35 533.72 547.94 573.31 582.41 604.75 614.86 634.89 647.80 661.54 665.41 704.94 727.79 747.83 751.61 780.75 812.93 814.20 832.01 880.50 923.69 959.59 980.24 985.26 1007.26 1018.16 1056.39 1093.53 1119.48 1134.68 1141.74 1151.39 1173.00 1222.28 1228.92 1251.21 1252.61 1311.88 1323.44 1333.70 1347.38 1360.09 1374.01 1423.81 1437.68 1468.12 1479.97 1487.08 1523.87 1561.78 1565.64 1568.53 1593.00 1604.76 1667.54 1689.14 1695.91 1699.50 1717.53 1743.57 1765.39 1773.53 1800.62 1817.14 1837.80 1846.32 1860.15 1861.73 1874.81 1884.04 1887.74 1891.19 1909.71 1912.10 1918.94 1955.10 1998.72 2024.29 2059.78 2076.54 2080.35 2091.91 2093.83 2135.16 2168.94 2202.79 2235.63 2237.52 2252.01 2255.43 2266.44 2274.23 2294.31 2340.69 2347.57 2349.70 2356.54 2356.76 2357.13 2358.92 2376.20 2382.80 2390.62 2405.25 2408.96 2450.68 2459.35 2530.60 2571.37 2574.91 2600.90 2603.28 2620.69 2647.79 3688.26 4609.07 4612.61 4613.43 4618.06 4626.91 4643.63 4683.27 4690.48 4700.82 4709.58 4723.95 4725.99 4731.66 4741.04 4777.18 4784.98 4829.26 4835.13 4851.84 4870.21 4874.48 4887.21 4905.01 5497.43 5644.47 5667.25 0.508759 0.539176 0.540120 0.440181 -1801.176070 -1801.145654 -1801.144709 -1801.244648 3.351970D-04 MUNgauss RevisionA2.0 retrievium 27-Dec-2020 DUDE Cc1ccc(cc1)SCc2c3c(n[nH]2)OC(=C([C@@H]3c4ccc(c(c4)OC)OC(C)C)C#N)N C00660158 RHF 6-31G(d) (6D,10F) C1 462.172563 |X|Y|Z| 83.608603 94.009578 42.768252 69.531488 23 6 7 8 16 19 2 1 1 |36.858105| |12.611285|36.858105| |7.537897|13.735945|36.858105| |5.004817|7.887578|13.730062|36.858105| |4.416206|6.795878|7.917142|13.745185|36.858105| |5.016930|7.886603|6.897346|7.958588|13.682061|36.858105| |7.557225|13.671426|7.984879|6.898960|7.918946|13.795729|36.858105| |3.123776|4.152154|4.700734|6.909191|10.672401|6.881458|4.698170|388.023441| |2.845657|3.628279|3.937947|5.168946|6.863834|5.558881|4.110280|73.950967|36.858105| |2.328774|2.832930|3.039340|3.781397|4.606922|3.981347|3.144776|49.430779|12.744364|36.858105| |2.097402|2.496911|2.605210|3.124846|3.793131|3.490313|2.808763|38.264540|7.291087|13.891901|36.858105| |1.850105|2.156824|2.271100|2.676776|3.083876|2.819649|2.358736|29.478157|5.221682|8.796161|13.612273|36.858105| |1.848728|2.152705|2.311234|2.738745|3.058368|2.720324|2.302787|28.888657|5.209859|8.493121|8.422986|14.769789|53.358707| |2.108720|2.508918|2.738813|3.345646|3.779364|3.240286|2.683910|37.267195|7.660942|14.204049|8.784656|9.264195|19.371859|53.358707| |2.134632|2.532385|2.819538|3.447046|3.730213|3.134692|2.644846|34.976484|6.831619|9.073656|6.070529|6.364281|12.870333|26.109418|0.500000| |1.655317|1.896303|1.973167|2.272675|2.580164|2.418787|2.068138|23.473475|3.862342|5.475447|7.824140|14.093682|11.273302|7.715623|0.124772|73.516695| |1.637383|1.868319|1.913048|2.180863|2.507576|2.413688|2.065640|22.395870|3.555565|4.691574|6.928957|8.309420|7.434330|5.994392|0.100181|25.277829|36.858105| |1.782739|2.052136|2.074828|2.371435|2.804177|2.755719|2.318800|25.170525|3.952873|5.029596|7.851394|7.029765|6.484365|5.814078|0.097049|14.246939|14.111948|36.858105| |2.076471|2.451853|2.479499|2.900370|3.587714|3.517984|2.834910|33.866430|5.589359|7.194063|12.677699|7.469140|7.058519|7.085871|0.114787|11.340254|7.452253|12.460328|36.858105| |2.173941|2.592454|2.622413|3.098696|3.916628|3.836249|3.027057|38.214083|5.471108|6.361557|8.993135|5.923452|6.110864|6.341291|0.106299|9.184739|5.922329|8.948974|17.542602|0.500000| |2.194010|2.575824|2.523176|2.873140|3.582864|3.753286|3.059900|30.452040|5.270605|5.760094|7.485932|5.181129|5.545715|5.823003|0.099561|8.172968|5.223469|7.487661|12.466043|0.250049|36.858105| |2.098316|2.422160|2.368883|2.647800|3.187644|3.330127|2.822291|25.831953|4.778504|5.228208|6.238667|4.853878|5.435394|5.654701|0.098514|7.750295|4.706353|5.838534|7.484000|0.156473|13.844713|36.858105| |2.124554|2.406166|2.295436|2.489007|2.946195|3.199813|2.818531|22.271730|3.940349|3.968555|4.336179|3.600284|4.281774|4.501896|0.082076|5.913663|3.559844|4.215015|4.980099|0.117178|7.916559|13.673647|36.858105| |2.252483|2.533324|2.350776|2.504270|2.986428|3.400973|3.044149|21.683000|3.585132|3.438917|3.692339|3.053469|3.668959|3.892290|0.072036|5.061102|3.091621|3.723997|4.395340|0.111421|6.787795|7.892546|13.809173|36.858105| |2.375044|2.715031|2.504196|2.695836|3.311513|3.869557|3.357979|24.264426|3.782826|3.579944|3.912900|3.131329|3.701269|3.944780|0.072401|5.176013|3.230117|4.075683|5.001954|0.134858|7.861324|6.868109|7.946632|13.539271|36.858105| 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|17.582788|8.835839|7.222449|4.737108|3.951531|4.169559|5.573342|20.596033|2.653831|2.199130|1.970839|1.762326|2.423506|2.759984|0.057672|2.806909|1.550148|1.669409|1.925991|0.055729|2.009359|1.935413|1.947741|2.034727|2.122917|2.109498|3.824690|2.121149|3.538986|1.853798|1.720303|2.010289|1.577054|2.038849|1.901494|0.301622|0.301824|0.500000| |6.976673|8.919423|17.706875|8.941295|5.645733|4.963887|5.660234|27.716381|3.367199|2.702095|2.332245|2.078800|2.912110|3.411449|0.072652|3.238945|1.757363|1.881281|2.204996|0.064285|2.225756|2.113914|2.053827|2.088638|2.198006|2.274519|3.829425|2.132930|3.509669|1.826553|1.659839|1.962867|1.737036|2.210514|2.127608|0.148903|0.155307|0.221056|0.500000| |4.085188|5.628620|8.914332|17.728760|8.928620|5.653845|4.966370|46.974476|4.973555|3.798329|3.093622|2.716519|3.875037|4.764831|0.102968|4.082880|2.169245|2.317084|2.792005|0.082358|2.689241|2.493403|2.313757|2.287870|2.438579|2.653968|4.091311|2.284422|3.698817|1.903762|1.694940|2.012796|2.071943|2.578783|2.566369|0.098559|0.100446|0.112816|0.216130|0.500000| |4.095493|5.626019|4.965187|5.654909|8.902742|17.723988|8.937693|46.706755|5.643761|4.185019|3.827088|3.002516|3.826082|4.485605|0.086099|4.603188|2.637685|3.099577|4.066515|0.125129|4.517765|3.849558|3.691953|4.043772|4.871560|5.262708|8.283312|4.586030|6.246580|2.906549|2.512304|2.959697|2.873381|3.594493|3.047736|0.109365|0.107434|0.095996|0.107718|0.124232|0.500000| |7.015599|8.897898|5.662417|4.964088|5.643114|8.961249|17.699142|27.679519|3.561453|2.835830|2.606043|2.201441|2.894666|3.309184|0.066028|3.484367|1.981916|2.235889|2.696231|0.079505|2.985328|2.774937|2.850930|3.180493|3.521010|3.386849|6.598778|3.634007|5.459168|2.658469|2.406863|2.815923|2.135261|2.757009|2.380425|0.197129|0.184902|0.140711|0.124199|0.107727|0.216556|0.500000| |2.965954|3.772382|3.868814|4.794217|6.581213|6.179694|4.503619|56.222956|17.639857|9.004323|6.667118|4.685975|6.034580|7.946407|0.144444|6.462614|3.485643|4.015440|5.838147|0.155209|6.331529|5.793853|4.839783|4.419628|4.651268|5.499793|6.712559|3.409986|6.309970|3.093134|2.524333|3.228905|3.329768|3.909506|3.809592|0.081360|0.075114|0.075320|0.090646|0.120977|0.187737|0.110912|0.500000| |2.926298|3.713676|4.169973|5.463113|6.455183|5.080290|4.001229|56.114303|17.602243|8.947799|5.549508|4.502863|6.603981|9.909643|0.209211|6.083842|3.091777|3.309830|4.326855|0.116313|4.198197|4.067742|3.521206|3.197697|3.259423|3.686602|4.995527|2.618421|4.864341|2.508067|2.110547|2.679562|2.745935|3.262507|3.462338|0.078859|0.072769|0.077147|0.100741|0.151353|0.133945|0.095300|0.301864|0.500000| |1.967696|2.259838|2.250332|2.526679|2.972422|3.000416|2.568075|24.551875|4.688062|5.559929|6.721878|5.661951|6.313877|6.337574|0.108805|8.991042|5.180383|5.861285|6.896595|0.140410|8.934050|17.721984|8.936692|5.643994|4.950097|5.658780|6.521328|3.144558|7.440592|3.855218|2.994338|3.655499|4.643181|5.193738|5.555570|0.055413|0.051562|0.051028|0.056424|0.067339|0.093069|0.069307|0.148235|0.114182|0.500000| |2.006793|2.238619|2.144686|2.299452|2.651434|2.840200|2.564750|19.775537|3.508021|3.555487|3.781302|3.304626|4.046244|4.214576|0.078240|5.490865|3.226373|3.626412|4.078771|0.096961|5.662266|8.959336|17.768515|8.933514|5.640480|4.982007|7.586197|3.334332|12.481443|7.231773|4.664547|6.466480|3.370269|4.170484|3.846225|0.058135|0.052611|0.051566|0.053937|0.059891|0.088198|0.072068|0.115882|0.090491|0.218112|0.500000| |2.365089|2.782853|2.647857|2.969970|3.787665|4.243537|3.432985|30.440701|4.286137|4.173953|4.819902|3.660537|4.173542|4.431278|0.079464|6.009298|3.866235|5.293705|7.082324|0.232914|8.930844|5.685795|4.980589|5.632672|8.961569|17.754044|12.647064|7.548824|7.604552|3.309572|2.840305|2.976459|5.423202|6.712018|4.350592|0.065049|0.064480|0.059054|0.064092|0.075322|0.152837|0.095411|0.137713|0.096876|0.124506|0.108066|0.500000| |2.349521|2.560172|2.282560|2.344817|2.754392|3.302824|3.130572|18.920859|2.594331|2.418356|2.552371|2.178324|2.669787|2.815558|0.053389|3.703955|2.291498|2.732880|3.053181|0.090433|3.617714|3.196150|3.422905|4.418165|5.893616|4.914413|17.019316|17.642802|7.803179|3.360315|3.265249|2.931634|2.955622|4.144209|2.831171|0.066494|0.066751|0.057659|0.056407|0.058632|0.109891|0.097002|0.081315|0.064721|0.075281|0.082168|0.147094|0.500000| |2.146948|2.397775|2.212906|2.351070|2.812228|3.238176|2.900179|20.626433|2.848141|2.753733|3.040968|2.559317|3.043145|3.159309|0.058717|4.410616|2.825840|3.525476|3.892536|0.117301|4.633728|3.816096|3.873289|4.848255|7.157043|6.785785|16.445519|17.563452|7.669143|3.295753|3.067677|2.822242|4.015240|5.753587|3.455026|0.059889|0.060120|0.053479|0.054687|0.059686|0.109533|0.085431|0.088816|0.069199|0.088162|0.089762|0.223025|0.299655|0.500000| |2.666007|3.051928|2.735837|2.895746|3.580549|4.425817|3.903638|24.851230|3.280049|2.984850|3.141964|2.577250|3.127609|3.358893|0.063030|4.277143|2.638746|3.238251|3.850820|0.120083|4.537462|3.707680|3.744321|4.669930|6.934902|6.696545|16.418742|17.544317|7.408603|3.185820|2.906320|2.891533|3.398055|4.580083|3.158931|0.073838|0.075081|0.064793|0.065992|0.071338|0.159816|0.117560|0.104049|0.079185|0.085916|0.086971|0.230127|0.300280|0.299019|0.500000| |1.867650|2.015959|1.890322|1.965026|2.215891|2.429633|2.293302|15.887138|2.616194|2.583024|2.716005|2.442108|3.044965|3.143213|0.059778|4.185748|2.495966|2.773837|2.978061|0.075102|3.848422|4.789889|7.203938|7.343135|4.843621|3.879637|7.530734|3.261612|16.538099|17.560735|8.937514|8.843090|2.758039|3.614041|3.118603|0.054856|0.049630|0.047901|0.048033|0.050943|0.074784|0.066534|0.083887|0.068709|0.118618|0.248704|0.089578|0.084535|0.086904|0.081580|0.500000| |1.991075|2.069170|1.870518|1.873155|2.077795|2.364366|2.358590|14.110371|2.178502|2.059077|2.105268|1.886168|2.394931|2.512141|0.048712|3.215197|1.909361|2.125843|2.304753|0.061568|2.826237|3.071695|3.922048|4.838210|4.021252|3.127117|7.677202|3.403517|13.068205|8.852988|17.567826|6.859063|2.165511|2.926052|2.411906|0.059779|0.053852|0.050422|0.047693|0.047817|0.072038|0.071760|0.069005|0.057832|0.075917|0.111123|0.077575|0.096416|0.085832|0.083789|0.174350|0.500000| |1.751441|1.824916|1.686273|1.703871|1.871868|2.069316|2.038183|12.987907|2.043350|1.977274|2.033395|1.860756|2.372502|2.455368|0.047676|3.207577|1.895647|2.069401|2.193286|0.057486|2.652347|2.994869|3.824112|4.251820|3.407250|2.788653|6.043623|2.771681|10.269448|8.837622|17.551423|6.865016|2.096164|2.823178|2.423995|0.052161|0.047051|0.045057|0.043411|0.044122|0.062261|0.060425|0.063876|0.054720|0.076473|0.116503|0.068706|0.076551|0.072725|0.069363|0.213038|0.300240|0.500000| |1.766936|1.861684|1.715962|1.749421|1.952954|2.179512|2.115571|13.710115|2.125512|2.071031|2.177202|1.968929|2.462517|2.533406|0.048591|3.424222|2.071156|2.310982|2.432410|0.064142|2.999474|3.298014|4.239054|5.128960|4.184987|3.279871|7.684567|3.435862|13.099244|8.852409|17.583257|5.498802|2.409102|3.303467|2.648201|0.052040|0.047956|0.045102|0.043834|0.045150|0.067033|0.063042|0.066772|0.055746|0.081484|0.120627|0.080573|0.095347|0.091068|0.082285|0.215734|0.301165|0.300267|0.500000| |2.006301|2.115093|1.964792|1.989248|2.179065|2.391763|2.350818|14.950423|2.462785|2.336287|2.324290|2.111488|2.742760|2.903933|0.056919|3.534225|2.028534|2.196164|2.410285|0.062184|2.939959|3.489866|4.569029|4.616448|3.515095|2.957337|5.820727|2.642636|10.097920|8.825647|6.816855|17.547761|2.124908|2.765478|2.534417|0.060436|0.052510|0.051762|0.050419|0.051394|0.070878|0.068570|0.078270|0.067462|0.090929|0.151359|0.071326|0.070522|0.068258|0.069075|0.212736|0.167494|0.203216|0.140030|0.500000| |2.384425|2.511847|2.261995|2.258995|2.504993|2.861951|2.868927|16.599267|2.682774|2.450434|2.410558|2.130706|2.754711|2.972465|0.058206|3.517607|2.030464|2.246451|2.537303|0.066883|3.148516|3.569006|4.672303|5.330374|4.161847|3.338337|7.195007|3.159118|12.637941|8.856819|6.930322|17.561478|2.182668|2.845863|2.504689|0.073107|0.062359|0.060217|0.057214|0.057132|0.085715|0.086276|0.087287|0.072830|0.088972|0.138138|0.080753|0.084953|0.078401|0.082855|0.173570|0.206926|0.171323|0.141350|0.300468|0.500000| |2.303167|2.507872|2.329892|2.399713|2.696551|2.987991|2.858545|18.516350|3.184865|2.952549|2.897227|2.547381|3.287611|3.563106|0.069164|4.150081|2.369104|2.612183|2.992235|0.076232|3.814474|4.717734|6.603567|6.378030|4.532972|3.779642|7.017506|3.078752|12.537814|8.762675|5.482578|17.580977|2.463791|3.135076|2.876950|0.069078|0.059499|0.058782|0.058701|0.061337|0.089907|0.082440|0.105719|0.086518|0.119005|0.219011|0.087943|0.079386|0.078438|0.081832|0.209730|0.140706|0.139918|0.123027|0.301260|0.301605|0.500000| |1.404857|1.574200|1.618080|1.814645|2.019345|1.938373|1.704847|17.380812|2.666194|3.320389|4.181346|5.211167|5.769794|4.590810|0.081550|14.635268|9.511345|5.880815|4.187868|0.103673|3.392887|3.243908|2.681212|2.386890|2.446220|2.847379|3.798066|2.098047|3.671505|1.942831|1.735244|1.827401|5.092126|5.861388|26.042966|0.038468|0.037821|0.037328|0.041977|0.050743|0.057575|0.045635|0.071845|0.067404|0.098884|0.070397|0.077570|0.052404|0.062657|0.058253|0.057761|0.045357|0.045734|0.049348|0.048105|0.047379|0.054189|0.500000| 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