Version2.1 2021-01-07T18:49:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-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](C(=O)NC(=O)NC1CCCCC1)Sc2nnc(n2C[C@@H]3CCCO3)c4ccc(cc4)F C22303419 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)NC(=O)NC1CCCCC1)Sc2nnc(n2C[C@@H]3CCCO3)c4ccc(cc4)F C01[X(C23H30F1N5O3S1)] 183 C1 559 O=C(NC(=O)[C@@H](Sc1nnc(n1C[C@@H]1CCCO1)c1ccc(cc1)F)C)NC1CCCCC1 O=C(NC(=O)[C@@H](Sc1nnc(n1C[C@@H]1CCCO1)c1ccc(cc1)F)C)NC1CCCCC1 C[C@H](Sc1nnc(n1C[C@@H]2CCCO2)c3ccc(F)cc3)C(=O)NC(=O)NC4CCCCC4 InChIKey=NTRXWTZCYODZOY-KXBFYZLASA-N InChI=1S/C23H30FN5O3S/c1-15(21(30)26-22(31)25-18-6-3-2-4-7-18)33-23-28-27-20(16-9-11-17(24)12-10-16)29(23)14-19-8-5-13-32-19/h9-12,15,18-19H,2-8,13-14H2,1H3,(H2,25,26,30,31)/t15-,19-/m0/s1 InChI=1/C23H30FN5O3S/c1-15(21(30)26-22(31)25-18-6-3-2-4-7-18)33-23-28-27-20(16-9-11-17(24)12-10-16)29(23)14-19-8-5-13-32-19/h9-12,15,18-19H,2-8,13-14H2,1H3,(H2,25,26,30,31)/t15-,19-/m0/s1/f/h25-26H C[C@@H](C(=O)NC(=O)NC1CCCCC1)Sc2nnc(n2C[C@@H]3CCCO3)c4ccc(cc4)F C01[X(C23H30F1N5O3S1)] 183 C01 559 O=C(NC(=O)[C@@H](Sc1nnc(n1C[C@@H]1CCCO1)c1ccc(cc1)F)C)NC1CCCCC1 O=C(NC(=O)[C@@H](S[C]1[N][N]=C(N1C[C@@H]1CCCO1)[C]1[CH][CH][C]([CH][CH]1)F)C)NC1CCCCC1 C[C@H](S[C]1[N]N=C([C]2[CH][CH][C](F)[CH][CH]2)N1C[C@@H]3CCCO3)C(=O)NC(=O)NC4CCCCC4 InChIKey=NTRXWTZCYODZOY-KXBFYZLASA-N InChI=1S/C23H30FN5O3S/c1-15(21(30)26-22(31)25-18-6-3-2-4-7-18)33-23-28-27-20(16-9-11-17(24)12-10-16)29(23)14-19-8-5-13-32-19/h9-12,15,18-19H,2-8,13-14H2,1H3,(H2,25,26,30,31)/t15-,19-/m0/s1 InChI=1/C23H30FN5O3S/c1-15(21(30)26-22(31)25-18-6-3-2-4-7-18)33-23-28-27-20(16-9-11-17(24)12-10-16)29(23)14-19-8-5-13-32-19/h9-12,15,18-19H,2-8,13-14H2,1H3,(H2,25,26,30,31)/t15-,19-/m0/s1/f/h25-26H 3606.6460934239 -1882.2544582 1-A 21225.0494 126 433 559 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 10.8982 14.6546 16.7084 28.5890 30.2314 38.6512 40.8121 47.6545 50.6532 58.5050 66.1326 76.3533 86.6510 98.4541 114.3110 120.2077 141.4718 176.2418 194.1760 211.7536 229.2487 244.9159 247.8391 252.5522 264.5459 280.8164 286.9546 321.3316 337.3024 338.8736 342.5406 366.0189 374.5353 385.2654 413.1889 438.5821 446.6311 466.8715 475.1889 481.9995 487.5801 509.4084 511.1082 547.3325 559.5719 608.3698 622.7957 646.0539 663.6158 682.9383 694.2991 735.0253 750.9978 784.1442 799.1834 811.9489 824.1556 837.5234 842.5360 850.2269 862.7778 871.7089 878.7581 889.7649 904.6580 912.2985 936.2380 947.2727 956.8175 966.1115 966.9855 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15.68 21.08 24.04 41.13 43.50 55.61 58.72 68.56 72.88 84.18 95.15 109.86 124.67 141.65 164.47 172.95 203.55 253.57 279.38 304.67 329.84 352.38 356.59 363.37 380.62 404.03 412.86 462.32 485.30 487.56 492.84 526.62 538.87 554.31 594.49 631.02 642.60 671.72 683.69 693.49 701.52 732.93 735.37 787.49 805.10 875.31 896.06 929.53 954.80 982.60 998.94 1057.54 1080.52 1128.21 1149.85 1168.21 1185.78 1205.01 1212.22 1223.29 1241.34 1254.19 1264.34 1280.17 1301.60 1312.59 1347.04 1362.91 1376.65 1390.02 1391.28 1401.37 1431.46 1450.98 1460.31 1509.09 1539.84 1546.44 1554.64 1556.23 1566.46 1586.90 1596.65 1597.86 1609.06 1610.25 1649.73 1657.94 1688.22 1698.01 1708.84 1721.52 1728.79 1737.50 1777.83 1781.11 1822.33 1835.81 1846.03 1848.05 1852.05 1890.54 1902.16 1913.99 1919.74 1943.29 1948.71 1997.60 1998.79 2004.70 2008.84 2017.75 2029.09 2031.37 2075.09 2085.41 2104.97 2111.90 2127.90 2137.81 2157.72 2159.72 2165.29 2192.65 2196.65 2199.29 2206.34 2224.77 2239.55 2240.63 2258.72 2259.60 2263.25 2345.11 2348.76 2352.67 2353.18 2354.81 2360.70 2363.30 2363.42 2377.87 2387.04 2407.97 2423.15 2428.17 2468.58 2536.09 2563.81 2572.63 2628.82 2840.24 2943.52 4560.69 4576.03 4581.80 4588.75 4590.99 4614.50 4642.13 4646.09 4648.32 4649.16 4650.23 4659.43 4661.56 4663.80 4684.05 4703.51 4717.90 4719.34 4730.54 4737.33 4752.49 4760.14 4770.60 4795.29 4855.38 4883.83 4899.44 4906.12 5406.68 5556.50 0.562346 0.592164 0.593108 0.494604 -1881.692112 -1881.662294 -1881.661350 -1881.759854 3.303840D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE C[C@@H](C(=O)NC(=O)NC1CCCCC1)Sc2nnc(n2C[C@@H]3CCCO3)c4ccc(cc4)F C22303419 RHF 6-31G(d) (6D,10F) C1 475.205340 |X|Y|Z| 115.768509 77.637413 42.368195 72.482610 29 6 7 8 16 22 5 1 1 |36.858105| |12.482954|36.858105| |8.838320|17.624108|0.500000| |7.547681|12.385505|0.245533|36.858105| |6.948735|8.015457|0.168169|16.042460|73.516695| |5.104928|7.855287|0.205734|13.884527|14.814831|53.358707| |3.825965|5.036337|0.134328|7.683307|11.580910|18.564804|36.858105| |3.561305|4.327913|0.112208|6.552857|11.842396|11.303619|15.962604|73.516695| |3.170016|4.094906|0.114945|5.293295|8.010817|11.375531|14.026481|15.032965|53.358707| |2.583323|3.139275|0.087841|3.880425|6.322333|7.089729|7.746269|12.069744|17.846940|36.858105| |2.273831|2.735567|0.076956|3.187740|5.173932|5.551034|5.177504|8.098427|10.634658|12.449059|36.858105| |1.944766|2.262473|0.063455|2.594216|4.342559|4.273452|3.859346|6.524964|6.820433|7.529397|12.436650|36.858105| |1.862190|2.138348|0.060756|2.436863|4.102353|3.967810|3.540284|6.089105|6.024514|6.427629|7.515957|12.441023|36.858105| |2.021902|2.316447|0.065736|2.709140|4.610873|4.433019|4.115764|7.341089|6.773923|7.522517|6.444143|7.540793|12.442759|36.858105| |2.399495|2.832250|0.081135|3.407558|5.643940|5.913890|5.849249|9.836180|10.463603|12.427800|7.543078|6.453842|7.529537|12.439283|36.858105| |6.941116|10.332210|0.221546|6.835261|9.479290|7.857419|4.186185|6.395358|5.036131|2.902847|2.674876|2.207921|2.031234|2.126707|2.533852|388.023441| |4.731127|6.814827|0.199396|5.262265|7.222758|7.431493|4.097724|5.975649|5.410659|3.084768|2.946491|2.382919|2.184853|2.240500|2.689495|76.890212|36.858105| |4.218324|6.161696|0.198714|5.344910|7.158175|8.663359|4.766966|6.602379|6.660496|3.639964|3.464172|2.714713|2.497034|2.561936|3.163274|49.781021|14.818139|53.358707| |3.322057|4.347365|0.138514|3.882235|5.570531|6.143835|3.773440|5.438475|5.587354|3.280382|3.299424|2.637743|2.437879|2.431412|2.921242|35.095927|8.897635|19.070875|53.358707| |3.177887|3.969580|0.121745|3.419165|5.049980|5.073198|3.149084|4.707562|4.514323|2.747458|2.790254|2.302950|2.123712|2.105542|2.459233|35.082983|8.877308|12.155770|20.210361|36.858105| |3.756917|4.733336|0.139054|3.834315|5.631254|5.381726|3.220654|4.862070|4.398610|2.644127|2.617962|2.170470|1.994179|2.006462|2.344288|49.082307|14.026595|11.948470|11.904327|13.902202|53.358707| |3.421829|3.958687|0.110546|3.243067|4.989806|4.360009|2.694494|4.213043|3.626400|2.252841|2.242731|1.908837|1.755306|1.760717|2.012601|41.753197|7.551120|7.251387|7.226934|7.486068|17.806166|36.858105| |2.938147|3.365057|0.090945|2.945591|4.645716|4.013885|2.573584|4.073124|3.503019|2.217526|2.253353|1.930017|1.745051|1.728767|1.949760|34.786553|5.687294|6.001018|6.009488|5.721200|10.460677|12.480750|36.858105| |2.610628|3.008068|0.082991|2.702815|4.264211|3.788963|2.480797|3.913520|3.463941|2.220909|2.306667|1.980556|1.783093|1.743094|1.953403|29.117102|5.062777|5.783676|6.204834|6.041676|9.416491|8.909417|17.562765|0.500000| |2.639505|2.863368|0.076412|2.529172|4.118196|3.362986|2.194610|3.562400|2.950059|1.908725|1.930878|1.691718|1.541473|1.530516|1.700824|27.976499|4.071774|4.498611|4.460300|3.994859|6.750327|7.473733|12.369043|0.242182|36.858105| |2.823893|3.009756|0.077472|2.692777|4.471078|3.492322|2.281573|3.753889|3.001365|1.939296|1.935592|1.697553|1.540895|1.543139|1.715295|29.948647|3.898498|4.288358|4.043576|3.420676|5.835014|5.720407|7.932262|0.162306|12.432097|36.858105| |2.940870|3.280634|0.083316|3.038143|4.997262|4.020017|2.642037|4.306640|3.491971|2.235689|2.245451|1.939865|1.729546|1.725535|1.929905|33.736275|4.417413|4.881271|4.501519|3.710673|6.292439|5.532364|8.191337|0.175511|8.055223|12.506204|36.858105| |3.185498|3.746587|0.097318|3.384458|5.335866|4.608626|2.952448|4.660169|3.969664|2.479582|2.503496|2.114633|1.881956|1.872324|2.126298|41.147130|6.133085|6.411797|5.929358|5.098842|9.241337|7.996852|13.553751|0.260131|8.066303|8.188089|13.502716|73.516695| |2.583606|3.050066|0.092055|2.702007|4.136902|3.960906|2.571340|3.951132|3.726154|2.373172|2.469633|2.101835|1.951817|1.903828|2.165027|25.839210|5.308015|7.265110|10.603784|12.869451|10.236516|6.077028|5.119424|0.165288|3.821148|3.123346|3.265655|7.540388|36.858105| |2.251101|2.639182|0.078304|2.437735|3.786719|3.638118|2.449023|3.787241|3.643454|2.383692|2.567587|2.204775|2.027313|1.933720|2.165596|21.885968|4.218348|6.028668|8.416326|7.688013|7.209979|4.570583|4.404842|0.150322|3.415980|2.838612|3.036896|6.808542|13.697560|36.858105| |1.955110|2.229181|0.065715|2.073522|3.281634|3.051243|2.087541|3.290740|3.084668|2.070877|2.237148|1.977911|1.838949|1.743721|1.914377|18.080804|3.261932|4.583002|5.892045|5.070963|5.382929|3.689533|3.636321|0.122105|3.035823|2.519845|2.623565|5.593045|7.900731|13.769978|36.858105| |1.899285|2.123168|0.062786|1.943965|3.095777|2.806114|1.903708|3.028406|2.760906|1.852724|1.962076|1.751973|1.651003|1.584679|1.735680|17.091563|3.010584|4.125395|5.133859|4.499374|5.016535|3.589529|3.413875|0.110643|2.967353|2.434832|2.447506|5.116020|6.916755|8.021037|13.821149|36.858105| |2.078139|2.309575|0.068918|2.061763|3.266315|2.934217|1.952289|3.099918|2.786278|1.842125|1.911669|1.694867|1.606040|1.564580|1.730809|18.683621|3.317433|4.435681|5.488682|5.044908|5.718651|4.159569|3.689077|0.115325|3.203380|2.594821|2.549662|5.372319|7.896970|6.861831|7.892614|13.818395|36.858105| |2.443681|2.774817|0.083867|2.418930|3.763504|3.445769|2.239487|3.505962|3.180169|2.053803|2.108131|1.833114|1.728629|1.698841|1.911316|22.973558|4.340054|5.707461|7.358805|7.601763|8.077675|5.563150|4.498205|0.138225|3.657737|2.945924|2.924191|6.422780|13.695958|7.943530|6.866447|8.024219|13.770132|36.858105| |1.681980|1.851160|0.054363|1.712404|2.761067|2.457873|1.688018|2.717267|2.441399|1.664061|1.765280|1.603925|1.521085|1.455234|1.573058|14.673237|2.490121|3.410080|4.082511|3.426073|4.006053|2.926194|2.844889|0.090313|2.581646|2.155220|2.146992|4.351056|4.668451|5.316284|8.175570|14.362074|8.179797|5.318534|97.533100| |17.593291|8.873578|0.210105|6.998547|12.399647|6.639511|3.790109|6.437994|4.231099|2.568750|2.226380|1.922503|1.868226|2.057904|2.444275|36.463470|3.939959|5.075082|4.102280|2.831808|4.369523|2.910270|2.538218|0.063927|2.299267|2.434531|2.534833|4.844811|2.348817|2.073817|1.819495|1.770199|1.925195|2.233564|3.555603|0.500000| |17.588567|8.840284|0.215241|5.497091|8.883375|5.708563|3.247914|5.341591|3.821624|2.325833|2.091348|1.803038|1.731661|1.858568|2.179198|46.118774|4.685827|5.518769|4.494554|3.255751|5.313215|3.649419|3.028414|0.074181|2.752270|2.898709|2.916281|5.635340|2.673840|2.289537|1.998769|1.969564|2.189548|2.587992|3.919922|0.299996|0.500000| |17.607513|8.789386|0.173081|6.802731|12.711438|6.285703|3.626581|6.194231|4.070023|2.477485|2.191586|1.889453|1.794766|1.942655|2.275283|46.299807|4.229248|5.054918|4.056594|2.896868|4.691256|3.259283|2.900705|0.070972|2.664906|2.949490|3.076176|5.714560|2.393273|2.115226|1.849786|1.793358|1.945982|2.261643|3.596127|0.303178|0.299864|0.500000| |4.839770|7.750766|0.229631|9.442070|10.851826|25.901024|9.278916|10.766696|10.901025|4.976879|4.150049|3.138975|2.902490|3.148654|4.172921|44.688647|6.938548|12.691643|8.031182|4.569629|6.459608|3.624876|3.262342|0.086228|2.653384|2.690711|3.099675|6.573842|3.411082|3.087188|2.528384|2.305385|2.420091|2.897382|4.479135|0.124789|0.116195|0.118471|0.500000| |3.190069|4.216682|0.122968|5.059700|7.341385|10.801316|9.342788|10.845504|26.043101|9.022523|7.309577|4.669045|4.150890|4.406930|6.415472|27.866370|4.545275|8.225879|6.943239|3.900420|5.000598|2.927232|2.792007|0.077490|2.302620|2.299815|2.672702|5.556617|3.152008|3.078698|2.551673|2.257749|2.277268|2.630993|4.436810|0.085687|0.079937|0.082177|0.255786|0.500000| |2.534732|3.018624|0.082207|3.814145|6.491049|6.627664|7.434637|13.698575|12.695632|17.606510|8.899127|6.831300|5.693094|6.838811|8.906356|19.912329|2.858749|4.419583|3.943075|2.495754|3.344437|2.137058|2.127841|0.058729|1.856396|1.914624|2.214927|4.277341|2.168475|2.171652|1.904041|1.715927|1.709252|1.896483|3.489440|0.070158|0.062887|0.068800|0.123034|0.181768|0.500000| |2.308753|2.790317|0.077169|3.238542|5.257290|5.568423|5.049542|7.881526|9.732097|8.855747|17.544631|8.795926|5.479043|4.837286|5.501889|20.117153|3.107354|4.876944|4.616174|2.915848|3.766969|2.384870|2.447847|0.069806|2.084936|2.101949|2.488490|4.932152|2.569266|2.689097|2.324558|2.021785|1.963090|2.170758|4.077609|0.061886|0.058989|0.062484|0.116028|0.189235|0.215827|0.500000| |2.267583|2.747026|0.079052|3.103506|4.931867|5.425090|4.736218|7.139558|9.716924|8.853416|17.470775|8.850609|6.771212|5.660753|6.797701|19.187631|3.092383|5.099659|5.042628|3.057767|3.782433|2.341976|2.327222|0.066921|1.972758|1.944555|2.237861|4.515234|2.720079|2.861388|2.473750|2.145271|2.077598|2.294624|4.315266|0.061529|0.058577|0.059943|0.117978|0.217260|0.174258|0.302668|0.500000| |1.908174|2.196544|0.060699|2.547068|4.350116|4.116269|3.762491|6.645445|6.282018|6.783957|8.858873|17.501774|8.854278|6.787763|5.663689|15.260463|2.258973|3.431458|3.283355|2.138798|2.794141|1.828864|1.863565|0.052743|1.649968|1.675189|1.919494|3.662792|1.949515|2.030101|1.829349|1.632774|1.586125|1.713355|3.376498|0.052449|0.048908|0.052064|0.082086|0.114997|0.201225|0.214797|0.173803|0.500000| |1.809695|2.093084|0.058829|2.345700|3.917320|3.798434|3.287503|5.511346|5.651644|5.493083|8.833169|17.535130|8.806120|5.490265|4.840823|14.820901|2.275541|3.501521|3.484708|2.263614|2.876324|1.872193|1.911112|0.055087|1.678672|1.671330|1.906828|3.693300|2.103900|2.248551|2.036984|1.789976|1.710526|1.832243|3.705755|0.049399|0.047059|0.048913|0.078796|0.112589|0.140091|0.211676|0.215154|0.303549|0.500000| |1.692717|1.913943|0.054125|2.160177|3.683785|3.429100|2.995731|5.267699|4.859525|4.826952|5.483425|8.819136|17.531934|8.807957|5.485840|13.000567|1.947473|2.979330|2.924475|1.903755|2.445742|1.602869|1.601491|0.045479|1.430031|1.431398|1.596852|3.056705|1.771463|1.845318|1.695990|1.531634|1.485802|1.584591|3.203851|0.047250|0.043924|0.045581|0.069372|0.093463|0.127399|0.123057|0.139167|0.215050|0.211544|0.500000| |1.843816|2.123344|0.061182|2.375021|3.944526|3.875356|3.348729|5.596682|5.751202|5.643001|6.764571|8.851304|17.492957|8.850838|6.779779|14.366477|2.216659|3.490087|3.479386|2.209580|2.776992|1.783924|1.760915|0.050294|1.548535|1.531732|1.709320|3.337126|2.047479|2.140523|1.946195|1.741689|1.687071|1.810813|3.609218|0.051334|0.047998|0.048949|0.080495|0.115714|0.131615|0.138979|0.199130|0.173784|0.214674|0.303288|0.500000| |1.985091|2.248904|0.062804|2.662059|4.635829|4.267116|4.013445|7.569268|6.246864|6.783064|5.661901|6.787736|8.851278|17.499761|8.852923|14.707607|2.131566|3.256176|3.055477|1.971309|2.595206|1.691965|1.673220|0.046617|1.493309|1.520267|1.702979|3.245286|1.781823|1.803978|1.631732|1.489128|1.473266|1.597541|3.086186|0.056203|0.050425|0.053591|0.082348|0.109637|0.201644|0.126845|0.131147|0.199771|0.139313|0.214680|0.173736|0.500000| |1.918207|2.166552|0.061988|2.493647|4.264398|3.991842|3.562855|6.383646|5.604893|5.486964|4.833477|5.490719|8.809054|17.536910|8.825633|14.014353|2.073789|3.212178|3.074994|1.967797|2.547365|1.650040|1.608631|0.045025|1.433231|1.440114|1.592297|3.064000|1.795129|1.816978|1.653416|1.515381|1.499599|1.619616|3.147976|0.054718|0.049280|0.050983|0.079111|0.104633|0.140220|0.106555|0.126692|0.139357|0.123115|0.211326|0.214625|0.303634|0.500000| |2.399255|2.851329|0.083875|3.317491|5.357048|5.784700|5.266635|8.315130|9.601022|8.867151|6.811734|5.676563|6.782553|8.832697|17.484750|18.129893|2.790029|4.577385|4.322835|2.623474|3.331453|2.075011|1.986612|0.055621|1.721295|1.714196|1.915186|3.797995|2.315517|2.317524|2.043472|1.849234|1.843421|2.038778|3.757778|0.067812|0.061225|0.062290|0.118822|0.186945|0.174563|0.139911|0.200982|0.131333|0.127073|0.139201|0.199659|0.173551|0.214171|0.500000| |2.549160|2.975086|0.084850|3.668557|6.200998|6.248870|6.275862|11.370760|9.540598|8.868592|5.508988|4.843792|5.485299|8.797658|17.562914|18.256303|2.650438|4.184747|3.780661|2.357928|3.111798|1.973065|1.894966|0.052166|1.664776|1.691594|1.890113|3.675506|2.063457|2.031618|1.800258|1.651539|1.664102|1.842870|3.372337|0.073460|0.063589|0.067009|0.117334|0.158099|0.216586|0.123794|0.139828|0.126892|0.106696|0.123037|0.139198|0.214609|0.211411|0.302455|0.500000| |3.914757|4.364466|0.118365|3.429143|5.323837|4.412495|2.686277|4.249487|3.516879|2.179344|2.128959|1.821586|1.685539|1.710761|1.957709|48.258736|7.116104|6.652307|6.156522|5.701059|12.601149|17.623623|8.839034|0.174225|6.974813|6.097973|5.515115|12.593644|4.648362|3.657987|3.066079|3.031598|3.503152|4.471505|5.738249|0.089927|0.119383|0.104456|0.099661|0.077516|0.057999|0.062570|0.061042|0.048851|0.049248|0.042859|0.047300|0.045949|0.044660|0.055680|0.053966|0.500000| |3.028941|3.396528|0.097253|2.817438|4.391984|3.810440|2.397460|3.781047|3.259158|2.060060|2.064601|1.780699|1.653370|1.651544|1.870643|32.347586|5.738314|6.150004|6.570639|6.943831|12.524570|17.645876|8.864545|0.216617|6.688425|4.825509|4.428519|10.217463|6.665635|4.794425|4.009869|4.108257|5.063594|6.990092|7.426693|0.073213|0.091132|0.079586|0.087495|0.073091|0.054115|0.060370|0.060338|0.047231|0.048806|0.042146|0.046980|0.043947|0.043315|0.053949|0.050884|0.302684|0.500000| |2.612660|2.770867|0.074801|2.403602|3.923315|3.165533|2.055931|3.348714|2.752023|1.784551|1.793106|1.580338|1.456178|1.451942|1.611770|26.291276|3.813573|4.234782|4.233922|3.814757|6.396853|7.291454|8.659632|0.187517|17.566600|8.660545|5.740940|10.475198|3.733147|3.252537|2.950065|2.989172|3.331171|3.781624|5.888185|0.063380|0.077363|0.072700|0.069334|0.059678|0.048095|0.053142|0.051093|0.042728|0.043493|0.037603|0.040779|0.039282|0.038017|0.045517|0.044033|0.201376|0.204986|0.500000| |2.307767|2.499712|0.067190|2.263263|3.715292|3.052218|2.032071|3.317108|2.765445|1.817196|1.863104|1.648548|1.497964|1.474131|1.621604|23.367186|3.463441|3.999791|4.057567|3.580253|5.646221|5.618152|8.792703|0.226712|17.570710|8.802755|6.767624|11.506845|3.586176|3.359742|3.075579|2.993583|3.134941|3.436348|5.957811|0.056781|0.066235|0.064732|0.066636|0.059842|0.049160|0.056049|0.052891|0.044701|0.045825|0.038787|0.041827|0.039980|0.038356|0.045559|0.043847|0.141035|0.149462|0.302652|0.500000| |3.191429|3.310802|0.083972|2.879555|4.800189|3.630386|2.331597|3.848291|3.012875|1.930634|1.895936|1.660423|1.519762|1.537847|1.719098|33.510400|4.059038|4.368535|4.020637|3.366638|5.902057|5.776015|6.677840|0.136701|8.776086|17.555323|8.846725|12.280691|3.007328|2.672295|2.367145|2.314255|2.509660|2.880769|4.610784|0.075082|0.092406|0.093772|0.077166|0.063868|0.053010|0.056669|0.052838|0.045542|0.045066|0.039169|0.041939|0.042121|0.039997|0.047716|0.047517|0.192649|0.134121|0.217521|0.174060|0.500000| |2.498967|2.611310|0.067399|2.385337|4.033073|3.096708|2.060801|3.437338|2.715354|1.782842|1.785470|1.587036|1.443151|1.442075|1.585946|24.549385|3.196195|3.647660|3.474401|2.884862|4.703340|4.369416|5.690719|0.130156|8.673100|17.588495|8.706609|10.357868|2.703720|2.513991|2.285588|2.221474|2.339424|2.585300|4.508587|0.060843|0.071003|0.073103|0.065499|0.057294|0.049225|0.053789|0.049583|0.043745|0.043554|0.037486|0.039747|0.039643|0.037472|0.043861|0.043472|0.127609|0.108484|0.193241|0.218964|0.301510|0.500000| |3.201927|3.555512|0.087459|3.360822|5.619853|4.345993|2.852153|4.699478|3.679519|2.341539|2.311005|1.991225|1.772566|1.786720|2.006624|36.654449|4.359308|4.850983|4.305240|3.411531|5.757754|4.728022|5.980276|0.134488|5.735393|8.661818|17.633494|16.725256|2.938077|2.731973|2.363496|2.207028|2.300605|2.636431|4.386152|0.076099|0.086243|0.095622|0.090888|0.076878|0.065289|0.071290|0.063071|0.055232|0.053821|0.045412|0.048255|0.049350|0.045647|0.054742|0.055014|0.137585|0.105987|0.127048|0.136958|0.218503|0.193173|0.500000| |2.547608|2.832342|0.072955|2.701521|4.489531|3.651969|2.470724|4.058552|3.323882|2.172540|2.223034|1.941047|1.716485|1.693332|1.870782|27.271533|3.735588|4.345296|4.120719|3.356609|5.354382|4.524813|6.667858|0.164353|6.805728|8.785427|17.527118|16.512827|3.061381|2.958712|2.599003|2.398121|2.440539|2.731893|4.786262|0.062293|0.069790|0.073708|0.077902|0.070416|0.060020|0.069086|0.061340|0.053549|0.053523|0.044246|0.047036|0.046532|0.043317|0.051422|0.050507|0.120373|0.106315|0.137399|0.186730|0.174009|0.217383|0.300586|0.500000| |2.263033|2.694185|0.079263|2.552101|3.953251|3.896384|2.664327|4.084120|4.060199|2.661169|2.939882|2.486061|2.244411|2.113573|2.372892|22.300772|4.299950|6.380615|8.835086|7.145811|6.904429|4.246144|4.280262|0.145478|3.283232|2.813972|3.124050|7.043042|8.928170|17.743170|8.933738|5.684019|4.948282|5.653074|9.616642|0.058024|0.062897|0.059355|0.092269|0.096487|0.066822|0.086692|0.092114|0.063077|0.070947|0.056340|0.065875|0.054588|0.054584|0.070471|0.061011|0.096104|0.116673|0.084590|0.090037|0.073109|0.069347|0.078791|0.085669|0.500000| |1.795089|2.036523|0.059561|1.928383|3.079287|2.850259|1.985401|3.152336|2.958525|2.023229|2.221667|1.991894|1.846505|1.728253|1.872742|16.328995|2.865131|4.060844|5.050599|4.117324|4.548880|3.143880|3.200141|0.106551|2.737704|2.319267|2.436465|5.077845|5.615301|8.859077|17.746722|8.960310|5.641422|4.951217|16.721829|0.046705|0.050586|0.047492|0.064907|0.067477|0.051783|0.064215|0.068272|0.051103|0.057719|0.047581|0.054407|0.044933|0.045511|0.055390|0.048600|0.074232|0.092611|0.073191|0.078356|0.060192|0.059262|0.061356|0.068236|0.213242|0.500000| |1.970907|2.147338|0.063913|1.911940|3.057205|2.687698|1.791757|2.872126|2.532495|1.684575|1.734497|1.552932|1.482621|1.451460|1.596856|17.125238|2.931732|3.884366|4.617735|4.093034|4.913078|3.683145|3.261095|0.098743|2.959089|2.422589|2.333045|4.791756|5.613115|4.948874|5.641298|8.958263|17.746429|8.856180|16.732396|0.050978|0.058158|0.051357|0.060868|0.056890|0.043671|0.049257|0.051986|0.040563|0.043446|0.038304|0.043167|0.038092|0.038857|0.047109|0.042917|0.089488|0.125160|0.087555|0.080537|0.065735|0.061396|0.058869|0.061973|0.107491|0.124597|0.500000| 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