Version2.1 2021-01-09T08:42:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 05-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)C(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCCc3c[nH]nc3)c4ccccc4 C13594844 RHF 6-31G(d) (6D,7F) c1ccc(cc1)C(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCCc3c[nH]nc3)c4ccccc4 C01[X(C25H30N5O2)] 180 C1 540 O=C(C[C@@H]1C(=O)NCC[NH+]1CC(c1ccccc1)c1ccccc1)NCCc1c[nH]nc1 O=C(C[C@@H]1C(=O)NCC[NH+]1CC(c1ccccc1)c1ccccc1)NCCc1c[nH]nc1 O=C(C[C@H]1[NH+](CCNC1=O)CC(c2ccccc2)c3ccccc3)NCCc4c[nH]nc4 InChIKey=VLUPMZPKWHAXPC-HSZRJFAPSA-O InChI=1S/C25H29N5O2/c31-24(26-12-11-19-16-28-29-17-19)15-23-25(32)27-13-14-30(23)18-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,16-17,22-23H,11-15,18H2,(H,26,31)(H,27,32)(H,28,29)/p+1/t23-/m1/s1 InChI=1/C25H29N5O2/c31-24(26-12-11-19-16-28-29-17-19)15-23-25(32)27-13-14-30(23)18-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,16-17,22-23H,11-15,18H2,(H,26,31)(H,27,32)(H,28,29)/p+1/t23-/m1/s1/fC25H30N5O2/h26-28,30H/q+1 c1ccc(cc1)C(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCCc3c[nH]nc3)c4ccccc4 C01[X(C25H30N5O2)] 180 C01 540 O=C(C[C@@H]1C(=O)NCC[NH+]1CC(c1ccccc1)c1ccccc1)NCCc1c[nH]nc1 O=C1NCC[NH]([C@@H]1C[C]([NH]CC[C]1[CH][NH][N][CH]1)[O])CC([C]1[CH][CH][CH][CH][CH]1)[C]1[CH][CH][CH][CH][CH]1 [O][C](C[C@H]1[NH](CCNC1=O)CC([C]2[CH][CH][CH][CH][CH]2)[C]3[CH][CH][CH][CH][CH]3)NCC[C]4[CH][N]N[CH]4 InChIKey=DCDIHOUBHRJTQP-HSZRJFAPSA-N InChI=1S/C25H30N5O2/c31-24(26-12-11-19-16-28-29-17-19)15-23-25(32)27-13-14-30(23)18-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,16-17,22-23,30H,11-15,18H2,(H,26,31)(H,27,32)(H,28,29)/t23-/m1/s1 InChI=1/C25H30N5O2/c31-24(26-12-11-19-16-28-29-17-19)15-23-25(32)27-13-14-30(23)18-22(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,16-17,22-23,30H,11-15,18H2,(H,26,31)(H,27,32)(H,28,29)/t23-/m1/s1/f/h26-28H 3170.5270556629 -1385.9715543 1-A 17864.3651 115 425 540 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c1ccc(cc1)C(C[NH+]2CCNC(=O)[C@H]2CC(=O)NCCc3c[nH]nc3)c4ccccc4 C13594844 RHF 6-31G(d) (6D,10F) C1 432.239950 |X|Y|Z| 56.820216 46.204307 111.807653 66.458769 30 6 7 25 5 |36.858105| |13.778437|36.858105| |7.928256|13.721113|36.858105| |6.812651|7.886170|13.703266|36.858105| |7.934822|6.895090|7.968353|13.669954|36.858105| |13.732701|7.961297|6.888395|7.884926|13.774124|36.858105| |4.409571|4.964473|7.419630|12.492041|7.603003|5.022545|36.858105| |3.666442|4.331013|6.265633|7.370514|5.025159|3.852100|12.371165|36.858105| |3.659845|4.317108|5.819930|6.190575|4.605094|3.744879|7.354349|12.600143|53.358707| |4.178928|5.213447|7.138781|6.633594|4.813020|4.069397|6.604059|9.227628|25.487464|0.500000| |3.587399|3.909990|4.854762|5.640836|4.781239|3.870168|6.367233|7.582877|17.364897|0.257862|36.858105| |3.333991|3.582105|4.083194|4.312560|3.899853|3.454164|4.354142|4.975321|10.545795|0.204510|12.587994|36.858105| |2.772168|3.036425|3.437143|3.489996|3.103866|2.797969|3.649362|4.448737|9.168671|0.174311|7.868034|13.196387|53.358707| |2.649002|2.991328|3.472034|3.440926|2.944676|2.633212|3.718617|4.910130|10.148039|0.187651|6.704532|7.723579|19.314852|36.858105| |2.319520|2.606959|2.950419|2.876786|2.502136|2.281581|3.081693|3.941478|7.147831|0.138361|4.726604|5.346611|11.575266|15.943952|73.516695| |2.901417|3.375284|4.192498|4.203177|3.375420|2.902718|4.877942|7.634686|17.167578|0.261073|7.707954|6.516676|10.458361|12.367290|14.440561|36.858105| |2.616753|2.966877|3.652069|3.827592|3.147470|2.676773|4.712405|7.268640|12.416095|0.183060|6.858041|5.504222|8.685256|9.022905|12.381106|17.588533|0.500000| |2.758663|3.306643|4.044156|3.769355|3.008400|2.664688|4.191252|6.186094|10.209307|0.202915|4.962349|4.521594|7.066909|7.636411|12.392652|12.427210|0.246452|36.858105| |3.018825|3.743289|4.394443|3.770917|3.032841|2.790956|3.810378|5.033725|8.503206|0.206130|4.440403|4.384299|6.605018|6.356088|10.567199|7.558691|0.153362|12.520759|36.858105| |3.632443|4.658681|5.441736|4.426540|3.520741|3.277723|4.178250|5.262331|9.529837|0.276766|5.046867|5.121442|7.113268|6.118961|9.316750|6.919425|0.138963|8.047880|15.632390|73.516695| |2.639975|3.213329|3.578275|3.074940|2.561323|2.416316|3.075296|3.820218|5.939133|0.136799|3.398513|3.428072|5.194803|4.767147|8.783079|5.152712|0.117075|7.842465|14.377213|15.083930|53.358707| |2.624444|3.180285|3.334724|2.803827|2.401248|2.340678|2.689877|3.143010|4.810828|0.112808|2.918794|3.025345|4.440402|3.769538|6.889112|3.857951|0.090384|4.988527|7.767197|12.038103|17.734425|36.858105| |2.397660|2.799544|2.863681|2.480294|2.188593|2.158487|2.374418|2.727333|4.293478|0.098947|2.745684|2.988723|4.497323|3.700268|7.003376|3.476889|0.082401|4.134492|5.789025|9.725223|10.398761|12.432027|36.858105| |2.291364|2.627711|2.586906|2.237632|2.019927|2.038060|2.103247|2.332286|3.577545|0.082020|2.356814|2.559257|3.719135|2.926882|5.416364|2.779096|0.067511|3.165957|4.132521|7.388256|6.792466|7.580571|12.687609|36.858105| |1.989714|2.239231|2.202025|1.937991|1.770183|1.788492|1.839531|2.019889|3.034109|0.068054|2.024420|2.175896|3.161457|2.477982|4.638407|2.363029|0.058778|2.672055|3.291618|5.751787|5.371277|5.402354|7.366231|13.945624|36.858105| |1.967092|2.184540|2.101019|1.848582|1.712204|1.755604|1.732584|1.865394|2.776746|0.062330|1.879428|2.017350|2.869415|2.201318|4.043978|2.112246|0.052869|2.335404|2.829390|5.095427|4.413928|4.253550|5.226399|8.760932|14.214832|53.358707| |1.806519|1.983272|1.905603|1.692775|1.579753|1.622381|1.592402|1.702604|2.510308|0.055821|1.711892|1.828166|2.592576|1.980486|3.640714|1.905682|0.048204|2.091657|2.475084|4.436460|3.817117|3.529579|4.154923|6.058800|9.060583|26.099380|0.500000| |2.209906|2.456340|2.309872|2.006333|1.866756|1.940352|1.845500|1.966390|2.943634|0.067019|2.001355|2.160185|3.016162|2.279066|4.102233|2.192227|0.054380|2.391396|2.942444|5.501605|4.449270|4.304355|5.145816|8.452736|8.576048|19.545451|0.263462|53.358707| |2.479109|2.819746|2.671195|2.284231|2.093387|2.161179|2.092079|2.260169|3.448761|0.079969|2.312363|2.518389|3.533828|2.689959|4.819586|2.575833|0.062685|2.837357|3.649087|6.951541|5.551576|5.709976|7.262446|13.439730|8.725919|12.438115|0.175176|19.934518|36.858105| |3.707202|4.087004|5.529986|7.410837|5.660245|4.143566|12.438874|7.735346|6.702017|0.126226|4.305789|3.252336|3.932531|3.010298|4.645553|3.850549|0.107979|3.575335|3.227075|5.995249|3.724743|2.416036|2.116726|1.899254|1.690107|2.174522|0.041121|2.294680|1.882366|36.858105| |3.018633|3.189398|3.987130|5.089212|4.460701|3.420453|7.562393|5.791801|5.544714|0.101522|3.804135|2.925137|3.596820|2.733829|4.282014|3.393855|0.099665|3.103642|2.744316|4.991580|3.234325|2.104141|1.878700|1.693810|1.525745|1.965192|0.037405|2.057363|1.670943|13.704690|36.858105| |2.609310|2.738033|3.274267|3.883790|3.534164|2.887624|5.006337|4.253396|4.369102|0.082122|2.991872|2.419507|3.047531|2.331690|3.746989|2.820929|0.082862|2.681759|2.399400|4.296595|2.910896|1.915397|1.711322|1.558107|1.419829|1.834820|0.035131|1.909496|1.535282|7.892331|13.749754|36.858105| |2.605661|2.770856|3.268253|3.681971|3.314002|2.801440|4.409569|3.840170|4.011113|0.077685|2.676430|2.219370|2.820105|2.176401|3.538277|2.621778|0.075354|2.591124|2.369231|4.225885|2.922706|1.942502|1.715249|1.572481|1.438107|1.863509|0.035734|1.938159|1.552472|6.829182|7.942851|13.760367|36.858105| |3.010567|3.299884|3.970789|4.329364|3.726727|3.159104|4.976659|4.274631|4.387384|0.087172|2.833027|2.350901|2.971391|2.306840|3.732905|2.814303|0.078721|2.845802|2.658007|4.781768|3.267999|2.178805|1.889687|1.731889|1.572572|2.038277|0.038917|2.131777|1.716807|7.907892|6.898184|7.955565|13.747412|36.858105| |3.693904|4.194166|5.493004|6.232727|4.864304|3.897861|7.446770|5.837757|5.578164|0.111481|3.490974|2.805299|3.472409|2.693049|4.259711|3.380502|0.092643|3.364219|3.150562|5.798965|3.745441|2.468639|2.122091|1.923780|1.719875|2.221151|0.042070|2.343160|1.912671|13.701673|7.961148|6.878166|7.926107|13.755195|36.858105| |17.730503|8.918313|5.640150|4.921606|5.644326|8.901826|3.531408|3.051974|4.204940|0.097008|3.057889|2.944592|3.402381|2.381827|3.770439|2.547046|0.064169|2.452131|2.708343|5.715199|3.306660|2.472673|2.295428|2.245254|1.965696|2.686175|0.050587|3.047749|2.476540|3.083371|2.594689|2.298420|2.312508|2.638111|3.115653|0.500000| |8.918938|17.728491|8.928549|5.630576|4.964377|5.652766|4.054117|3.785441|5.245414|0.130233|3.429479|3.263847|3.906413|2.869597|4.541097|3.180620|0.077172|3.242821|3.836784|8.496398|4.633575|3.514184|3.055270|2.923723|2.469220|3.305328|0.060839|3.777207|3.207925|3.487754|2.793327|2.459777|2.526639|3.005200|3.683026|0.214685|0.500000| |5.664962|8.989126|17.715366|8.849800|5.639633|4.960474|6.785586|6.878282|8.571919|0.223133|4.711465|3.992880|4.812864|3.747687|5.709857|4.719135|0.111459|4.879299|5.459690|11.941353|5.897446|3.921595|3.210988|2.831697|2.387141|3.052427|0.056127|3.326918|2.863002|5.368055|3.882941|3.241882|3.288167|4.053128|5.577307|0.124616|0.218247|0.500000| |5.649603|4.962020|5.654449|8.896535|17.697513|8.947819|7.111537|4.666274|5.732868|0.115982|4.609622|3.705452|4.032520|2.787635|4.229294|3.167957|0.084556|2.775880|2.720741|5.462891|3.156514|2.160212|1.990875|1.838011|1.627243|2.140936|0.040535|2.314203|1.890339|5.632148|4.820835|3.760282|3.387433|3.636372|4.565088|0.124259|0.107692|0.123750|0.500000| |8.905850|5.654952|4.960705|5.627055|8.938407|17.726019|4.108527|3.245199|4.328477|0.093846|3.379436|3.093612|3.447159|2.360735|3.678768|2.547880|0.066220|2.336561|2.428354|4.977085|2.908832|2.084936|1.952691|1.863676|1.653637|2.224836|0.042245|2.453523|1.982063|3.549796|3.080735|2.659890|2.568160|2.821369|3.338703|0.214455|0.124163|0.107663|0.216481|0.500000| |4.028520|4.232593|5.653760|9.017247|7.423132|4.844224|17.588892|8.935753|8.996633|0.157253|6.937172|4.557909|5.047594|3.634627|5.327818|4.546279|0.126583|3.721277|3.352484|6.500921|3.734900|2.421239|2.193222|1.954100|1.720571|2.213038|0.041682|2.353013|1.946760|9.062957|7.495160|4.861733|4.036020|4.235078|5.651707|0.091567|0.097184|0.140742|0.226559|0.115091|0.500000| |3.585318|4.425945|6.449798|6.523214|4.455975|3.596268|8.820090|17.690594|12.412214|0.231166|5.609053|4.203646|5.378865|4.543362|6.793642|7.005754|0.177872|7.014517|5.753003|10.206259|5.943926|3.511458|2.922702|2.481004|2.143382|2.678089|0.049741|2.812959|2.384185|7.162273|5.207444|4.108335|3.942610|4.615725|6.368432|0.083709|0.111165|0.225748|0.111785|0.084017|0.175046|0.500000| |3.074362|3.488647|4.649556|5.458211|4.173202|3.274761|8.853800|17.622914|12.367274|0.181456|6.710137|4.520408|5.771729|4.752907|6.947010|7.289676|0.232490|5.752536|4.369266|7.680070|4.703995|2.831680|2.498680|2.140934|1.881027|2.359277|0.044224|2.459232|2.054660|7.104405|6.239380|4.564017|3.934297|4.126229|5.235046|0.072944|0.086601|0.138605|0.113877|0.079288|0.221127|0.302841|0.500000| |3.058614|3.268607|3.981732|4.692223|4.122885|3.345178|5.751691|6.873986|12.384246|0.180876|17.603974|8.812801|9.531183|6.230898|8.150163|7.111977|0.207630|4.578649|3.872317|7.345065|4.175984|2.621159|2.479743|2.137833|1.866056|2.355625|0.044101|2.479578|2.078149|4.185103|3.934188|3.089949|2.694059|2.769076|3.326778|0.073721|0.080771|0.108818|0.116254|0.083422|0.186065|0.141159|0.198072|0.500000| |4.203753|4.417966|5.505322|7.092186|6.300223|4.796715|7.449926|7.112265|12.373582|0.219776|17.707775|8.942147|7.745776|4.927552|6.692508|5.613657|0.142643|4.125632|3.874540|8.015860|4.159041|2.706953|2.535317|2.229580|1.924691|2.465415|0.046000|2.648838|2.230740|4.712123|4.084150|3.149981|2.804826|2.983741|3.738133|0.096914|0.103091|0.137301|0.169949|0.114491|0.243978|0.147011|0.167384|0.299668|0.500000| |3.086304|3.179618|3.510553|3.803132|3.647981|3.278535|3.834343|4.123401|7.656744|0.147010|8.986691|17.615337|12.548241|5.787314|7.881870|4.927182|0.125169|3.639048|3.515878|7.086299|3.921240|2.602907|2.611595|2.292816|1.983159|2.529956|0.047200|2.704412|2.276683|2.957215|2.737677|2.285723|2.080755|2.170938|2.545972|0.076977|0.080395|0.093294|0.099637|0.084111|0.116089|0.097384|0.108011|0.216109|0.213555|0.500000| |3.808103|4.125268|4.533945|4.538194|4.130816|3.810909|4.216574|4.632763|9.407886|0.214734|8.886954|17.546457|12.346242|6.384142|8.459510|5.618545|0.127551|4.319526|4.570298|10.264425|4.873632|3.265352|3.245711|2.806417|2.345120|2.980655|0.054724|3.250111|2.821979|3.156653|2.772991|2.316066|2.163258|2.329656|2.795426|0.093502|0.104939|0.121146|0.104757|0.093551|0.118148|0.113351|0.111965|0.173388|0.219071|0.301981|0.500000| |2.526718|2.725786|2.987217|2.999175|2.739707|2.532526|3.075841|3.609003|6.799657|0.134668|5.708543|9.016025|25.956961|9.645295|13.982524|5.663748|0.137962|4.328189|4.212775|7.954994|4.771539|3.095020|3.267704|2.734050|2.341500|2.895028|0.053495|3.031204|2.593782|2.511610|2.325676|2.006364|1.868948|1.960097|2.253913|0.064484|0.072636|0.084873|0.073022|0.064683|0.087057|0.091436|0.096623|0.147545|0.126349|0.221057|0.204889|0.500000| |2.770831|3.347418|4.200239|3.930034|3.072138|2.687082|4.529135|6.867293|9.234193|0.180017|4.495603|3.879452|5.683358|5.514777|9.013462|8.745177|0.212238|17.585502|8.922218|11.605656|9.052297|4.509464|3.614993|2.881788|2.478756|2.985634|0.055023|3.054013|2.620011|4.048670|3.460829|3.006951|2.944264|3.280483|3.894765|0.067998|0.090710|0.144983|0.078795|0.065182|0.107882|0.248393|0.179344|0.117624|0.108558|0.089395|0.103633|0.098512|0.500000| |2.391241|2.793339|3.290534|3.118978|2.584048|2.321219|3.458762|4.769401|7.546662|0.146884|4.161760|3.963574|6.532937|7.200478|14.018183|9.009390|0.219114|17.646097|8.819295|10.611935|9.938803|4.707874|4.080061|3.098540|2.668824|3.133281|0.057563|3.144813|2.709526|3.061870|2.757371|2.439170|2.356731|2.537286|2.900179|0.060041|0.076824|0.106485|0.067343|0.057523|0.088050|0.144341|0.131775|0.111607|0.096866|0.091788|0.103670|0.116332|0.304178|0.500000| |2.348265|2.795799|3.118702|2.765150|2.329239|2.184674|2.840014|3.537617|5.340182|0.116842|3.112759|3.110226|4.806288|4.484888|8.713861|4.830014|0.115347|7.503184|9.525816|10.879997|26.042635|8.985244|6.392857|4.401817|3.701255|4.111024|0.073797|4.023855|3.553081|2.586858|2.290166|2.085897|2.094234|2.312903|2.600261|0.060297|0.081207|0.102940|0.059465|0.054223|0.071144|0.111841|0.092119|0.080332|0.077404|0.073872|0.087811|0.091097|0.182936|0.226799|0.500000| |3.012093|3.761586|3.852659|3.106516|2.644386|2.613102|2.880107|3.290680|5.001390|0.121524|3.028313|3.114225|4.388364|3.607713|6.300365|3.777339|0.087851|4.680650|7.340520|13.403696|12.560643|17.651546|8.814925|6.937789|4.906747|5.682811|0.096250|6.148550|6.160118|2.564423|2.195059|1.987752|2.026808|2.305673|2.647187|0.078815|0.119867|0.127286|0.064951|0.063942|0.071168|0.102604|0.080329|0.074179|0.079593|0.074201|0.095811|0.084055|0.120830|0.116351|0.181028|0.500000| |2.388503|2.857826|2.978324|2.533561|2.189643|2.139739|2.452318|2.825216|4.158390|0.094881|2.553600|2.601749|3.792658|3.196221|5.904276|3.320724|0.080505|4.276462|5.852066|8.997188|12.564066|17.604158|8.806306|6.849252|5.557500|5.897807|0.101560|5.685021|5.155130|2.263531|1.988767|1.838734|1.885531|2.113952|2.350588|0.063028|0.087833|0.096628|0.055123|0.053358|0.061394|0.088349|0.071825|0.064831|0.066450|0.063314|0.076839|0.073871|0.112958|0.115713|0.225958|0.303060|0.500000| |2.137993|2.457992|2.547172|2.259901|2.004024|1.958904|2.210787|2.557851|3.993548|0.089236|2.574778|2.793903|4.319081|3.618718|7.188796|3.343655|0.080972|3.999752|5.171681|8.175375|9.454140|8.855070|17.542585|8.931267|6.931826|6.471247|0.109267|5.937548|5.498204|1.992698|1.793141|1.643684|1.642762|1.791186|1.989229|0.056813|0.073177|0.078908|0.051272|0.049605|0.057205|0.075802|0.066443|0.065880|0.065448|0.068549|0.082021|0.088333|0.096891|0.115717|0.184495|0.173578|0.212498|0.500000| |2.551296|2.966688|3.040363|2.647763|2.340860|2.305376|2.520861|2.907435|4.764324|0.111260|3.087710|3.491010|5.332538|4.315339|8.074821|3.857634|0.089385|4.381807|6.213581|11.201443|9.596087|8.893810|17.552977|8.924532|5.697655|6.108957|0.101635|6.375594|6.635946|2.197606|1.947763|1.753661|1.738831|1.908589|2.166324|0.067507|0.088748|0.093482|0.059057|0.057816|0.065172|0.084795|0.073509|0.076342|0.078356|0.083646|0.107299|0.108811|0.102720|0.117980|0.159607|0.211230|0.173869|0.303741|0.500000| |1.819124|2.036457|2.028298|1.807552|1.650890|1.654611|1.739867|1.920009|2.862733|0.063291|1.910591|2.040432|2.997928|2.373180|4.516284|2.262724|0.056956|2.574003|3.081939|5.236866|5.088287|4.835604|6.274068|8.565583|17.794931|12.293797|0.210288|8.043035|5.872428|1.612133|1.466984|1.372556|1.390090|1.511092|1.639575|0.049718|0.061610|0.061168|0.042465|0.042636|0.045343|0.056621|0.050212|0.049459|0.050222|0.051885|0.060168|0.061836|0.066596|0.072875|0.101511|0.117372|0.144518|0.188403|0.136289|0.500000| |2.838402|3.247765|3.001778|2.526219|2.321308|2.427641|2.264083|2.420803|3.727785|0.088069|2.512024|2.753762|3.773293|2.820945|4.927596|2.712045|0.065346|2.930399|3.809275|7.665193|5.502151|5.411755|6.305436|8.491462|5.893308|8.353028|0.132710|12.601309|17.770247|2.009792|1.768226|1.611879|1.626098|1.807125|2.035686|0.079182|0.104410|0.088370|0.057591|0.061474|0.058405|0.070515|0.060338|0.061793|0.067968|0.068833|0.087829|0.076371|0.075068|0.076030|0.095564|0.176175|0.129788|0.131976|0.178574|0.123680|0.500000| |2.873395|2.981145|3.666582|4.743215|4.332383|3.310611|7.048034|5.608169|5.649808|0.100557|4.108875|3.104308|3.786464|2.831512|4.399655|3.463444|0.104026|3.040933|2.659197|4.848995|3.117111|2.024361|1.835130|1.651006|1.487552|1.914570|0.036460|2.002882|1.626781|8.894057|17.687184|8.945063|5.654560|4.962823|5.648239|0.069007|0.072518|0.098086|0.135958|0.084174|0.230446|0.131398|0.177533|0.123381|0.122744|0.082067|0.079918|0.067861|0.091711|0.075795|0.061454|0.058268|0.052834|0.048865|0.053299|0.039777|0.047822|0.500000| |2.315222|2.395231|2.796499|3.274605|3.073368|2.564810|4.094184|3.611449|3.882546|0.072696|2.727436|2.241891|2.847541|2.166194|3.512086|2.566406|0.076319|2.424247|2.164611|3.856472|2.650481|1.751062|1.582697|1.445920|1.325911|1.715460|0.032965|1.778542|1.422559|5.630070|8.925853|17.725311|8.911638|5.650778|4.955364|0.057440|0.060323|0.076770|0.092256|0.066899|0.115540|0.095807|0.109944|0.079681|0.079113|0.059642|0.059189|0.052530|0.074396|0.062324|0.053148|0.050105|0.046829|0.042501|0.045060|0.035743|0.041322|0.216414|0.500000| |2.310505|2.434515|2.789768|3.063304|2.823133|2.458892|3.531268|3.178465|3.455944|0.067384|2.330721|1.975267|2.535976|1.955556|3.219707|2.311937|0.066534|2.307907|2.125661|3.766565|2.666637|1.788456|1.588327|1.466595|1.352771|1.757834|0.033867|1.820353|1.447173|4.930072|5.646900|8.913566|17.728294|8.909648|5.641066|0.057945|0.062635|0.078199|0.080208|0.063601|0.091685|0.091039|0.090904|0.065406|0.067335|0.051817|0.053576|0.047152|0.072242|0.059235|0.053473|0.051572|0.048652|0.042467|0.044485|0.036468|0.041879|0.124328|0.214600|0.500000| |2.867731|3.155635|3.656101|3.771989|3.304318|2.923824|4.063407|3.632860|3.903763|0.079138|2.520042|2.146143|2.738337|2.130312|3.490423|2.556555|0.070743|2.648511|2.529286|4.531111|3.177875|2.151328|1.856719|1.718151|1.569739|2.042751|0.039116|2.133220|1.707229|5.637622|4.965668|5.653062|8.914536|17.724406|8.935895|0.071068|0.081897|0.104998|0.088089|0.073074|0.097126|0.111360|0.096420|0.067903|0.073218|0.055112|0.059694|0.050637|0.084508|0.066198|0.062595|0.063423|0.058713|0.048852|0.051577|0.041931|0.049727|0.107702|0.124161|0.214773|0.500000| 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