Version2.1 2020-12-17T18:19:08Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](c1nnc(n1c2ccc(cc2)F)SCc3[nH]c4cc(c(cc4n3)F)F)[NH+]5CCCCC5 C12602720 RHF 6-31G(d) (6D,7F) C[C@H](c1nnc(n1c2ccc(cc2)F)SCc3[nH]c4cc(c(cc4n3)F)F)[NH+]5CCCCC5 C01[X(C23H24F3N6S1)] 165 C1 547 Fc1ccc(cc1)n1c(SCc2[nH]c3c(n2)cc(c(c3)F)F)nnc1[C@H]([NH+]1CCCCC1)C Fc1ccc(cc1)n1c(SCc2[nH]c3c(n2)cc(c(c3)F)F)nnc1[C@H]([NH+]1CCCCC1)C C[C@@H]([NH+]1CCCCC1)c2nnc(SCc3[nH]c4cc(F)c(F)cc4n3)n2c5ccc(F)cc5 InChIKey=VBLGWTYWLPNPMU-CQSZACIVSA-O InChI=1S/C23H23F3N6S/c1-14(31-9-3-2-4-10-31)22-29-30-23(32(22)16-7-5-15(24)6-8-16)33-13-21-27-19-11-17(25)18(26)12-20(19)28-21/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,27,28)/p+1/t14-/m1/s1 InChI=1/C23H23F3N6S/c1-14(31-9-3-2-4-10-31)22-29-30-23(32(22)16-7-5-15(24)6-8-16)33-13-21-27-19-11-17(25)18(26)12-20(19)28-21/h5-8,11-12,14H,2-4,9-10,13H2,1H3,(H,27,28)/p+1/t14-/m1/s1/fC23H24F3N6S/h27,31H/q+1 C[C@H](c1nnc(n1c2ccc(cc2)F)SCc3[nH]c4cc(c(cc4n3)F)F)[NH+]5CCCCC5 C01[X(C23H24F3N6S1)] 165 C01 547 Fc1ccc(cc1)n1c(SCc2[nH]c3c(n2)cc(c(c3)F)F)nnc1[C@H]([NH+]1CCCCC1)C F[C]1[CH][CH][C]([CH][CH]1)[N@]1[C]([N][N][C]1[C@H]([NH]1CCCCC1)C)SCC1=[N][C]2[C]([CH][C]([C]([CH]2)F)F)N1 C[C@H]([C]1[N][N][C](SCC2=N[C]3[CH][C](F)[C](F)[CH][C]3N2)N1[C]4[CH][CH][C](F)[CH][CH]4)[NH]5CCCCC5 InChIKey=PZXYXKNFBFUEPT-CQSZACIVSA-N InChI=1S/C23H24F3N6S/c1-14(31-9-3-2-4-10-31)22-29-30-23(32(22)16-7-5-15(24)6-8-16)33-13-21-27-19-11-17(25)18(26)12-20(19)28-21/h5-8,11-12,14,31H,2-4,9-10,13H2,1H3,(H,27,28)/t14-/m1/s1 InChI=1/C23H24F3N6S/c1-14(31-9-3-2-4-10-31)22-29-30-23(32(22)16-7-5-15(24)6-8-16)33-13-21-27-19-11-17(25)18(26)12-20(19)28-21/h5-8,11-12,14,31H,2-4,9-10,13H2,1H3,(H,27,28)/t14-/m1/s1/f/h27H 3387.9235323910 -1907.2431263 1-A 25935.0963 123 424 547 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14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 18.99840 18.99840 14.00307 1.00783 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 9326.4028 41110.7406 47200.2115 0.99991 0.01347 0.00002 -0.01346 0.99984 -0.01212 -0.00019 0.01212 0.99993 1 0.00929 0.00211 0.00184 0.19351 0.04390 0.03824 14.81 18.00 28.09 39.55 59.84 64.04 72.04 76.41 87.55 124.67 154.72 182.07 189.81 239.00 246.66 260.62 266.91 344.10 353.31 368.45 413.07 437.85 450.33 480.98 488.10 525.28 528.66 545.27 557.79 574.99 610.24 640.34 653.85 675.52 679.82 685.06 694.19 703.37 708.46 714.08 719.01 754.71 787.04 819.48 872.75 950.51 992.59 993.98 1004.89 1046.36 1058.63 1115.84 1122.68 1129.07 1149.73 1177.21 1188.52 1211.82 1233.48 1234.56 1251.52 1259.93 1308.39 1310.06 1346.11 1363.67 1378.91 1385.47 1393.71 1397.37 1420.31 1436.37 1439.50 1497.12 1550.26 1568.42 1584.49 1588.30 1588.87 1589.73 1600.05 1612.23 1633.69 1680.93 1687.45 1714.89 1728.24 1767.73 1784.04 1799.73 1804.45 1813.75 1836.35 1844.37 1847.99 1861.87 1901.00 1925.08 1942.35 1949.77 1960.79 2013.12 2022.54 2028.38 2040.54 2050.56 2067.10 2069.89 2093.47 2140.07 2150.67 2156.13 2160.14 2202.98 2216.00 2220.21 2242.95 2261.34 2266.35 2268.70 2284.26 2287.88 2320.67 2331.89 2343.46 2351.94 2357.26 2361.11 2370.49 2379.77 2388.23 2394.69 2404.98 2429.46 2449.93 2535.73 2544.42 2573.46 2589.65 2610.69 2669.01 4620.31 4627.05 4637.30 4657.45 4697.02 4704.52 4718.52 4721.77 4728.20 4733.85 4734.80 4777.09 4783.71 4822.85 4837.49 4849.06 4866.78 4879.19 4900.35 4911.62 4914.50 4918.56 5185.87 5621.53 0.489867 0.516876 0.517821 0.426918 -1906.753259 -1906.726250 -1906.725306 -1906.816208 3.048868D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE C[C@H](c1nnc(n1c2ccc(cc2)F)SCc3[nH]c4cc(c(cc4n3)F)F)[NH+]5CCCCC5 C12602720 RHF 6-31G(d) (6D,10F) C1 473.173526 |X|Y|Z| 64.507181 32.639064 143.903347 67.164361 29 6 7 16 22 6 1 |36.858105| |12.450082|36.858105| |8.871676|17.620291|0.500000| |7.613210|12.634243|0.246488|36.858105| |5.691024|7.807576|0.163716|14.919425|53.358707| |4.342118|5.308332|0.124791|8.907534|19.045688|53.358707| |4.390997|5.264055|0.130805|8.904472|12.180007|20.183938|36.858105| |5.798861|7.418160|0.187044|14.006400|11.947928|11.865774|13.901011|53.358707| |5.242065|6.010110|0.175610|7.559959|7.279198|7.257280|7.558830|18.088000|36.858105| |4.909324|4.822824|0.135952|5.517206|5.825811|5.902909|5.752079|10.625579|13.729866|36.858105| |3.953987|3.828677|0.112777|4.054721|4.492517|4.527722|4.149739|6.995561|7.947855|13.779687|36.858105| |3.520185|3.594794|0.111365|3.710398|4.134461|4.130496|3.716326|6.219243|6.963510|8.013989|13.796852|36.858105| |3.615901|3.985973|0.129169|4.147901|4.544013|4.499717|4.068049|6.996820|7.945368|6.844991|7.875780|13.799747|36.858105| |4.300280|5.142204|0.167600|5.756052|5.938845|5.844330|5.546574|10.636247|13.737899|7.905332|6.849305|8.017195|13.775548|36.858105| |2.927941|2.936744|0.090241|2.963377|3.419556|3.416813|2.966900|4.725736|4.699872|5.327399|8.198168|14.457849|8.202038|5.329000|97.533100| |3.257740|3.625508|0.095575|4.967372|6.741982|9.514842|10.877389|9.463957|5.940437|5.221118|4.083156|3.669976|3.877862|4.819839|6.748206|388.023441| |2.769197|3.035334|0.078261|3.991019|6.062256|8.875692|6.989502|6.392018|3.902883|3.584773|2.970978|2.714932|2.836888|3.360150|5.241965|73.855476|36.858105| |2.316652|2.481327|0.065324|3.080506|4.498996|5.878143|4.676228|4.869034|3.220499|3.083008|2.685270|2.480765|2.545264|2.879595|4.919177|49.866885|12.745267|36.858105| |2.084052|2.255490|0.060521|2.736720|3.933249|4.934824|3.928391|4.292537|2.928822|2.768373|2.486188|2.368185|2.462118|2.738126|4.765023|39.990080|7.594041|13.962834|53.358707| |2.085892|2.297243|0.062177|2.788145|4.001466|4.992926|3.967607|4.362962|2.974398|2.738777|2.466945|2.396461|2.545114|2.849550|4.813818|39.090434|6.803373|9.015443|26.087544|0.500000| |1.854916|1.968557|0.053009|2.323942|3.303236|3.988194|3.142238|3.588797|2.511648|2.445542|2.252104|2.143653|2.185172|2.362902|4.403743|30.099503|5.242343|8.675815|18.842210|0.248780|36.858105| |1.650072|1.747306|0.047507|2.018882|2.842744|3.331347|2.605546|3.076984|2.192571|2.140305|2.016311|1.951528|1.989382|2.110032|4.081712|23.698562|3.832545|5.331982|10.226928|0.180878|13.684876|36.858105| |1.526203|1.593839|0.043285|1.816428|2.548177|2.937123|2.281814|2.741563|1.968475|1.955935|1.862395|1.792670|1.801286|1.887124|3.793477|20.161053|3.208007|4.271834|7.039478|0.125115|8.143378|13.927332|36.858105| |1.547301|1.595716|0.043032|1.817055|2.553303|2.941150|2.277890|2.735992|1.959031|1.977771|1.876469|1.777358|1.762575|1.847417|3.757501|20.017446|3.223259|4.302449|6.377933|0.109306|6.998400|7.863514|13.609583|36.858105| |1.706471|1.752952|0.046849|2.021477|2.858578|3.345210|2.595227|3.062465|2.167210|2.200838|2.053913|1.912622|1.888658|2.003025|3.993240|23.251276|3.890355|5.465719|7.360243|0.118911|7.878970|6.690790|7.884998|13.952299|36.858105| |1.895742|1.975213|0.052626|2.329623|3.321056|4.007919|3.139862|3.583657|2.496593|2.492333|2.279867|2.120218|2.120150|2.290256|4.352076|29.720766|5.331594|8.997549|11.836428|0.167442|13.703609|7.805962|6.954247|8.086540|13.647965|36.858105| |2.167672|2.258470|0.059315|2.731071|3.948915|4.938859|3.873706|4.241525|2.870383|2.860044|2.533291|2.308259|2.309570|2.552090|4.645964|37.911275|7.767206|14.862361|11.716472|0.167486|8.391039|5.297837|4.643701|5.166755|7.583448|13.794690|53.358707| |1.418761|1.450899|0.039190|1.629427|2.280159|2.581829|1.987039|2.428502|1.750595|1.781582|1.708700|1.621029|1.596818|1.657232|3.464565|16.944575|2.662460|3.347469|4.811311|0.085904|4.709295|5.292129|8.170548|14.383703|8.156129|5.318106|5.363714|97.533100| |1.388950|1.448746|0.039566|1.629206|2.274211|2.577862|1.992865|2.436850|1.764008|1.752425|1.689366|1.643571|1.652556|1.712745|3.519078|17.118218|2.647864|3.322653|5.356494|0.100986|5.347101|8.183179|14.409915|8.165548|5.299346|4.691728|4.780310|16.265671|97.533100| |7.463686|12.566629|0.252240|7.940747|9.752008|6.487215|4.288693|7.006691|4.197384|3.509744|2.941176|2.832659|3.143008|3.864193|5.426522|21.946260|2.763752|2.277910|2.847512|0.059558|1.832761|1.639517|1.497900|1.494883|1.632027|1.830054|2.824017|3.069765|3.080533|53.358707| |6.545976|9.394755|0.184953|8.169392|12.369294|7.543255|4.606412|7.035977|3.991675|3.379743|2.794656|2.647551|2.899084|3.566749|5.085227|23.024631|2.997071|2.427471|2.996929|0.062423|1.918764|1.703182|1.553887|1.556071|1.709641|1.925955|3.003438|3.186173|3.180315|25.561796|0.500000| |6.568862|7.436785|0.176629|5.077116|6.467568|4.828897|3.261663|5.151963|3.327252|2.960357|2.581854|2.491030|2.687039|3.118872|4.912020|17.887240|2.302423|1.953945|2.457260|0.051058|1.611546|1.457561|1.347236|1.350398|1.466157|1.619115|2.469555|2.801252|2.791633|17.237335|0.257193|36.858105| |4.374035|4.904297|0.122381|3.950472|5.465030|4.273184|2.815993|4.208452|2.717144|2.436670|2.160181|2.103671|2.268759|2.593570|4.221319|15.913731|2.122105|1.819323|2.306588|0.048073|1.519488|1.383065|1.280788|1.280805|1.383476|1.521468|2.303221|2.664999|2.665734|10.414851|0.199446|12.483925|36.858105| |3.619305|4.329987|0.115174|3.661944|5.082950|4.092829|2.713780|4.011243|2.612119|2.296130|2.058009|2.049292|2.257330|2.580803|4.130291|15.550132|2.075835|1.788966|2.303314|0.048571|1.511766|1.384768|1.275453|1.263615|1.354884|1.494156|2.242068|2.624507|2.665085|8.797316|0.165077|7.513554|12.470489|36.858105| |3.778220|4.961720|0.131915|4.442770|6.326032|4.988472|3.244602|4.761139|2.999368|2.542819|2.240911|2.242570|2.527957|2.984488|4.449832|18.087868|2.402168|2.032828|2.622146|0.055868|1.693658|1.541175|1.403694|1.382064|1.485241|1.658560|2.502844|2.845974|2.918124|10.376721|0.200436|6.504391|7.608947|12.469668|36.858105| |4.954148|7.647468|0.209774|6.249070|8.011272|5.913518|3.969492|6.257581|3.880500|3.152234|2.720302|2.728099|3.144886|3.868144|5.278369|21.081984|2.664283|2.219346|2.841218|0.060503|1.819190|1.642202|1.489303|1.467769|1.585764|1.783199|2.713894|3.008404|3.079265|17.180323|0.259420|7.700318|6.551035|7.566886|12.512273|36.858105| |17.584167|8.760721|0.173189|6.875345|7.996981|6.089954|4.304360|7.116297|4.481477|4.326484|3.487684|3.062450|3.101011|3.645892|5.836582|22.767627|2.828744|2.354013|2.843718|0.057587|1.865173|1.651124|1.533355|1.566117|1.738759|1.927606|3.026896|3.234895|3.130466|9.230367|0.187890|6.257333|4.419989|3.523010|3.628075|4.468124|0.500000| |17.614422|8.735675|0.214346|5.515561|6.028801|4.786846|3.544824|6.099914|4.310651|4.133661|3.569402|3.276281|3.345476|3.793308|6.321535|19.708658|2.395973|2.050070|2.545001|0.052113|1.682534|1.513865|1.408346|1.425613|1.559058|1.714316|2.629985|2.961899|2.905813|9.005138|0.153671|7.026543|4.532969|3.682213|3.645153|4.639782|0.298817|0.500000| |17.612142|8.944013|0.213301|7.060954|6.996548|5.785179|4.598944|8.604443|6.300452|6.418277|4.970527|4.184618|4.124189|4.844229|7.623529|24.944556|2.870580|2.418974|2.950114|0.059902|1.934418|1.716051|1.589215|1.616031|1.787823|1.986014|3.096595|3.330492|3.245490|7.495800|0.139676|4.818868|3.513316|3.043814|3.219953|4.139905|0.302215|0.303683|0.500000| |5.025390|4.622987|0.122360|5.388275|5.953196|6.117593|5.800802|9.765888|8.910891|17.731180|8.923268|5.676415|4.938686|5.634540|9.625618|37.371581|3.758782|3.210702|3.806804|0.075367|2.488464|2.154234|1.985289|2.038957|2.303228|2.600332|4.144919|4.137864|3.975884|4.670662|0.094272|2.932142|2.425096|2.243653|2.459373|2.989820|0.130233|0.114996|0.184939|0.500000| |3.538010|3.297796|0.095104|3.437716|3.944628|3.990184|3.540172|5.654711|5.635795|8.867026|17.753754|8.952698|5.634424|4.942971|16.749979|25.429354|2.724517|2.520236|3.170231|0.063442|2.153285|1.940405|1.817920|1.850350|2.024220|2.209868|3.315274|3.826722|3.722767|3.555846|0.069578|2.353506|1.991679|1.884433|2.021027|2.400781|0.089102|0.090562|0.122234|0.213039|0.500000| |3.132226|3.477086|0.113396|3.537992|4.005971|3.956608|3.451898|5.655620|5.633975|4.940669|5.634574|8.954723|17.752848|8.860782|16.763278|23.752916|2.548685|2.325362|3.123772|0.066556|2.053494|1.899066|1.721483|1.670044|1.767646|1.970480|2.875155|3.419775|3.589562|3.907791|0.073326|2.497125|2.146761|2.173682|2.425873|2.964905|0.075462|0.082556|0.095923|0.107337|0.124516|0.500000| |4.015567|5.146854|0.171000|5.795206|6.169318|6.004431|5.445351|9.777510|8.911689|5.633592|4.940545|5.678256|8.924815|17.723616|9.629016|32.673703|3.339334|2.839239|3.735929|0.080993|2.342333|2.102075|1.864385|1.806931|1.946500|2.235395|3.371416|3.639997|3.820497|5.560341|0.104154|3.218834|2.718702|2.785368|3.324793|4.378061|0.095708|0.099487|0.118297|0.124069|0.107370|0.212981|0.500000| |2.705166|3.050572|0.078752|4.011932|6.346596|9.404340|6.625154|6.138879|3.665317|3.248079|2.721005|2.548875|2.727872|3.262641|4.944818|56.242066|17.640431|8.868513|9.421447|0.194121|4.745064|3.631961|3.008560|2.945841|3.423356|4.526842|7.981385|5.535523|5.695137|3.895835|0.087028|2.361131|2.208844|2.194002|2.585266|2.827649|0.076542|0.065390|0.076218|0.092415|0.068837|0.069097|0.093256|0.500000| |2.888867|3.087229|0.077816|4.042823|6.314084|9.169607|6.628490|6.224279|3.730193|3.529042|2.894202|2.589987|2.658394|3.128372|5.017515|56.244218|17.687688|9.051084|7.731586|0.139677|4.449972|3.364409|2.940886|3.055164|3.754736|4.894548|10.070439|5.794409|5.512739|3.839945|0.086384|2.370657|2.184071|2.097829|2.396866|2.642209|0.084097|0.068943|0.082855|0.106835|0.074754|0.066041|0.085228|0.300589|0.500000| |1.601268|1.709921|0.046823|1.964970|2.757911|3.203231|2.501175|2.983323|2.135358|2.059247|1.952332|1.918920|1.978769|2.091967|4.029660|22.334303|3.505842|4.562343|8.862300|0.179048|8.735176|17.750195|8.980835|5.617509|4.859708|5.555770|5.825865|9.627179|16.644481|2.194766|0.046329|1.433082|1.364380|1.377462|1.537785|1.633940|0.044248|0.040971|0.046090|0.056858|0.051881|0.053034|0.058513|0.095376|0.084724|0.500000| |1.696917|1.721379|0.045786|1.971983|2.787604|3.230494|2.489590|2.964718|2.097605|2.159328|2.015614|1.857240|1.815802|1.920697|3.887000|21.731372|3.593072|4.724584|5.952333|0.099355|5.599783|4.859962|5.620994|8.969761|17.758243|8.792420|9.094748|16.517516|9.619557|2.180415|0.046684|1.449066|1.366472|1.328365|1.445589|1.541671|0.048351|0.043119|0.049447|0.063593|0.055739|0.047041|0.051522|0.087361|0.100397|0.105995|0.500000| |6.163752|6.812527|0.185773|4.544794|5.517743|4.298574|3.011926|4.851817|3.288979|2.937982|2.624048|2.579160|2.795531|3.180848|5.124992|16.919409|2.142328|1.842086|2.339068|0.048735|1.541413|1.403478|1.299245|1.298513|1.401967|1.542157|2.331806|2.700678|2.703929|12.382790|0.180965|17.600627|8.760213|6.734680|5.739717|7.050265|0.149843|0.202930|0.131129|0.079243|0.066343|0.072940|0.091092|0.060724|0.060601|0.038465|0.038434|0.500000| |7.581029|6.942110|0.156840|4.892999|6.258359|4.741439|3.212855|5.048094|3.273515|3.013717|2.616310|2.466717|2.593059|2.976149|4.873999|17.735127|2.293335|1.950641|2.428356|0.049975|1.602075|1.444833|1.342981|1.356262|1.479585|1.626804|2.492903|2.820797|2.777594|12.330625|0.221601|17.689030|8.844599|5.494914|4.891645|5.611079|0.221846|0.233094|0.147719|0.084974|0.067113|0.066213|0.082990|0.064436|0.066589|0.039223|0.040889|0.301137|0.500000| |3.895796|4.079611|0.104704|3.318533|4.523752|3.668781|2.462513|3.668771|2.431895|2.228686|2.008839|1.958115|2.085493|2.332905|3.980686|14.279723|1.909406|1.660758|2.112336|0.043867|1.405044|1.286364|1.198783|1.201515|1.293579|1.411101|2.122359|2.514083|2.505495|7.605541|0.145423|8.982459|17.575986|8.787490|5.515210|4.911906|0.109770|0.116844|0.088794|0.061807|0.052024|0.055143|0.067147|0.054780|0.054680|0.035239|0.035613|0.214120|0.214696|0.500000| |4.161246|4.581520|0.110102|3.944493|5.777012|4.515202|2.887043|4.189773|2.644604|2.386337|2.095073|2.015869|2.157504|2.478235|4.039247|16.257730|2.217964|1.890076|2.377762|0.049357|1.564732|1.417861|1.313669|1.318250|1.430061|1.574528|2.397371|2.740302|2.725874|9.362318|0.210511|8.887230|17.521336|8.825834|6.785231|5.697857|0.123313|0.114752|0.093839|0.066981|0.053909|0.056380|0.071823|0.064397|0.064159|0.038714|0.039325|0.173175|0.217276|0.303989|0.500000| |3.458144|4.076857|0.114144|3.369127|4.497491|3.697777|2.522759|3.788099|2.542693|2.243815|2.043675|2.062493|2.280360|2.566034|4.190241|14.695731|1.934268|1.684921|2.185040|0.046147|1.441123|1.327913|1.225444|1.211521|1.293016|1.420446|2.116825|2.522990|2.570988|7.650249|0.135497|6.719433|8.843088|17.526276|8.844888|6.771615|0.090874|0.100731|0.081933|0.060237|0.051993|0.061697|0.076998|0.056397|0.053925|0.036798|0.035190|0.195971|0.138526|0.214998|0.173477|0.500000| |3.053229|3.526320|0.093626|3.126105|4.446940|3.702924|2.442535|3.520575|2.302960|2.049877|1.851182|1.841988|2.013474|2.275169|3.747896|14.300832|1.947595|1.694314|2.190775|0.046185|1.445555|1.330228|1.228642|1.216737|1.300418|1.428101|2.131812|2.534365|2.575481|6.629022|0.132627|5.493374|8.846177|17.591312|8.833203|5.512304|0.084278|0.085873|0.072937|0.055992|0.047477|0.054158|0.067961|0.057436|0.054756|0.036803|0.035436|0.138259|0.123585|0.209281|0.215825|0.303537|0.500000| |3.221793|4.138484|0.115350|3.842008|5.400732|4.504947|2.995015|4.340604|2.802592|2.372927|2.124063|2.161129|2.462379|2.872617|4.325996|17.220070|2.290442|1.963478|2.572075|0.055308|1.663095|1.525507|1.385829|1.354528|1.444938|1.612209|2.407960|2.790047|2.894795|7.583581|0.146100|4.884654|5.515479|8.787025|17.575322|8.981825|0.085111|0.086945|0.078799|0.063097|0.053216|0.066813|0.090545|0.068975|0.062577|0.042600|0.038875|0.128813|0.107730|0.123180|0.138802|0.215183|0.208773|0.500000| |3.612135|4.637887|0.117564|4.483006|6.933187|5.475342|3.401039|4.787256|2.927037|2.495609|2.175734|2.148209|2.396877|2.844370|4.256188|18.821850|2.574886|2.155384|2.760919|0.058737|1.774407|1.605206|1.459042|1.439074|1.553156|1.741563|2.645304|2.955130|3.021215|9.345808|0.212083|5.672819|6.774069|8.803254|17.530170|8.889666|0.100012|0.094210|0.086155|0.068046|0.054757|0.063384|0.087249|0.078067|0.071931|0.044363|0.041997|0.132059|0.127637|0.138631|0.197326|0.173277|0.214848|0.303804|0.500000| 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