Version2.1 2021-01-13T05:09:17Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+](Cc1[nH]c(=O)c2ccccc2n1)CC(=O)Nc3ccccc3Sc4ccccc4 C09833984 RHF 6-31G(d) (6D,7F) CC[NH+](Cc1[nH]c(=O)c2ccccc2n1)CC(=O)Nc3ccccc3Sc4ccccc4 C01[X(C25H25N4O2S1)] 165 C1 534 CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)CC(=O)Nc1ccccc1Sc1ccccc1 CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)CC(=O)Nc1ccccc1Sc1ccccc1 CC[NH+](CC(=O)Nc1ccccc1Sc2ccccc2)CC3=Nc4ccccc4C(=O)N3 InChIKey=TYRXTHBPLGLARE-UHFFFAOYSA-O InChI=1S/C25H24N4O2S/c1-2-29(16-23-26-20-13-7-6-12-19(20)25(31)28-23)17-24(30)27-21-14-8-9-15-22(21)32-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,30)(H,26,28,31)/p+1 InChI=1/C25H24N4O2S/c1-2-29(16-23-26-20-13-7-6-12-19(20)25(31)28-23)17-24(30)27-21-14-8-9-15-22(21)32-18-10-4-3-5-11-18/h3-15H,2,16-17H2,1H3,(H,27,30)(H,26,28,31)/p+1/fC25H25N4O2S/h27-29H/q+1 CC[NH+](Cc1[nH]c(=O)c2ccccc2n1)CC(=O)Nc3ccccc3Sc4ccccc4 C01[X(C25H25N4O2S1)] 165 C01 534 CC[NH+](Cc1nc2ccccc2c(=O)[nH]1)CC(=O)Nc1ccccc1Sc1ccccc1 CC[NH](CC1=N[C]2[C]([CH][CH][CH][CH]2)C(=O)N1)C[C]([NH][C]1[CH][CH][CH][CH][C]1S[C]1[CH][CH][CH][CH][CH]1)=O CC[NH](CC(=O)N[C]1[CH][CH][CH][CH][C]1S[C]2[CH][CH][CH][CH][CH]2)CC3=N[C]4[CH][CH][CH][CH][C]4C(=O)N3 InChIKey=HLOABIMXNGWURX-UHFFFAOYSA-N InChI=1S/C25H25N4O2S/c1-2-29(16-23-26-20-13-7-6-12-19(20)25(31)28-23)17-24(30)27-21-14-8-9-15-22(21)32-18-10-4-3-5-11-18/h3-15,29H,2,16-17H2,1H3,(H,27,30)(H,26,28,31) InChI=1/C25H25N4O2S/c1-2-29(16-23-26-20-13-7-6-12-19(20)25(31)28-23)17-24(30)27-21-14-8-9-15-22(21)32-18-10-4-3-5-11-18/h3-15,29H,2,16-17H2,1H3,(H,27,30)(H,26,28,31)/f/h27-28H 3145.3760202311 -1726.1615776 1-A 21111.6393 117 417 534 |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| -92.04211 -20.67527 -20.64430 -15.84372 -15.74472 -15.72867 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1611.3191 1621.7520 1626.6969 1629.6295 1630.8122 1636.6087 1638.3178 1643.1207 1651.3585 1654.7468 1654.8768 1679.1120 1733.9154 1772.3310 1777.1676 1788.9295 1791.4013 1801.4809 1808.7063 1885.2980 1945.4287 2009.4431 3227.9235 3269.9108 3274.0991 3278.6965 3298.8658 3310.5290 3326.5144 3338.1464 3362.0463 3367.8372 3375.8353 3379.0103 3380.6231 3385.3275 3392.4767 3393.2020 3395.2510 3400.2916 3403.5923 3405.4200 3414.9959 3442.2782 3563.2198 3815.6764 3831.3596 5.9140 6.0475 6.2669 6.6073 3.9679 4.2378 4.9976 4.7905 4.2720 5.5345 3.8676 4.7586 5.7693 4.8471 2.8636 4.8801 3.5220 2.8030 3.6297 2.5811 3.8087 2.5516 5.4950 5.3942 5.0439 4.7529 2.9665 2.9844 6.4420 5.8753 2.9559 4.3353 3.2205 7.0166 3.4512 4.5300 3.7666 6.6273 3.7818 3.6018 3.3630 8.0254 1.5954 2.9769 4.6880 5.1092 6.4056 1.3241 2.5136 5.7476 5.1693 3.9589 2.9408 3.0021 4.0866 4.8464 3.8013 1.5455 1.2688 1.2687 1.9329 2.5273 4.4656 2.4320 1.2471 5.2270 1.3781 1.4614 2.8535 1.3553 4.2014 2.1701 6.1786 1.3706 2.5409 1.3685 3.9236 1.3597 3.1253 2.6176 1.3465 1.3400 3.5889 1.3564 2.5422 3.0884 1.7942 2.5920 3.2733 2.5175 3.3529 2.6874 1.8240 1.8448 2.0429 1.7568 1.7488 1.1521 1.9965 2.3087 1.3804 1.4896 1.9297 1.5328 1.8466 1.5803 1.6582 2.0763 1.9041 1.3575 1.5718 1.3264 1.2742 1.2557 1.3840 1.2907 1.3590 2.0350 1.9891 1.2483 1.6374 1.2823 1.1734 2.1140 1.7384 1.2398 1.0916 1.9826 1.1642 2.6587 2.6338 6.2596 5.0972 4.8895 4.6040 3.8857 5.7048 9.3610 8.7511 9.9316 1.0367 1.0627 1.0632 1.0684 1.1040 1.1024 1.1062 1.1086 1.1043 1.0875 1.0901 1.0889 1.0894 1.0936 1.0962 1.0934 1.0924 1.0991 1.0966 1.0973 1.0969 1.0941 1.0765 1.0785 1.0798 0.0000 0.0007 0.0014 0.0023 0.0018 0.0040 0.0070 0.0122 0.0131 0.0184 0.0191 0.0324 0.0747 0.0717 0.0483 0.0877 0.0803 0.0754 0.1073 0.0929 0.1548 0.1329 0.3136 0.3218 0.3221 0.3124 0.2270 0.2694 0.7162 0.6632 0.3585 0.5562 0.4274 1.0041 0.5133 0.7185 0.6236 1.1745 0.7029 0.6888 0.6792 1.8330 0.3714 0.7095 1.1755 1.3738 1.7230 0.3822 0.7502 1.8939 1.7526 1.3603 1.0268 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1.1792 41.4946 4.1332 0.8971 9.9925 2.0811 0.6022 2.5793 7.6087 2.8592 8.7270 9.3774 44.4057 16.6191 18.2019 8.9566 0.0258 33.0229 13.5151 5.5853 0.6399 11.4482 22.8491 71.6121 17.4846 0.6142 4.5462 42.0425 53.8465 14.2612 82.3529 0.0355 2.9505 10.7802 0.3769 16.8520 2.0970 3.2237 65.3672 0.9961 14.0715 36.6070 7.2997 2.4415 12.1831 0.1055 4.3576 1.6775 6.1300 9.1608 0.1635 0.0132 4.5251 0.2159 7.4494 3.8175 1.2866 27.5832 44.0798 0.8104 4.5478 2.0995 59.2025 1.8585 6.0022 5.7630 6.4154 1.8960 25.2238 1.7282 0.2842 0.8627 29.6452 44.7711 35.1676 76.6066 13.9356 42.1699 106.0950 53.3780 98.1260 2.4093 98.3247 5.4135 8.4399 82.2920 152.1685 25.6623 152.9814 26.1794 15.3019 38.9042 8.7344 61.6043 18.7909 20.8976 16.9343 14.4591 60.4411 67.6841 466.1659 19.6578 2.0735 80.9821 104.7175 103.7633 70.9417 258.7841 431.5216 685.5469 7.8669 2.9378 1.9693 10.0382 12.9837 7.3706 3.0505 1.2431 5.7299 1.5972 0.9937 0.8975 2.4383 13.5120 19.9009 9.4852 6.6999 13.2024 5.7524 9.2108 3.8417 0.7964 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1509.52 1521.02 1553.65 1567.47 1570.72 1580.32 1591.52 1594.22 1602.93 1614.29 1620.08 1628.10 1636.27 1642.22 1649.25 1653.35 1678.34 1699.76 1705.45 1722.63 1728.90 1740.67 1753.63 1764.65 1769.95 1787.43 1803.82 1867.69 1874.45 1886.50 1894.39 1906.15 1918.02 1946.65 1968.28 1986.34 1998.94 2016.75 2031.83 2071.76 2073.33 2076.02 2109.13 2172.82 2204.44 2228.99 2274.46 2282.91 2310.55 2318.33 2333.34 2340.45 2344.67 2346.37 2354.71 2357.17 2364.08 2375.94 2380.81 2381.00 2415.87 2494.72 2549.99 2556.95 2573.87 2577.43 2591.93 2602.32 2712.52 2799.04 2891.14 4644.26 4704.67 4710.70 4717.31 4746.33 4763.11 4786.11 4802.85 4837.23 4845.57 4857.07 4861.64 4863.96 4870.73 4881.02 4882.06 4885.01 4892.26 4897.01 4899.64 4913.42 4952.67 5126.68 5489.91 5512.47 0.499963 0.526549 0.527493 0.435878 -1725.661614 -1725.635028 -1725.634084 -1725.725700 3.072816D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE CC[NH+](Cc1[nH]c(=O)c2ccccc2n1)CC(=O)Nc3ccccc3Sc4ccccc4 C09833984 RHF 6-31G(d) (6D,10F) C1 445.169823 |X|Y|Z| 55.158075 48.321771 125.435887 69.405079 28 6 7 16 23 4 1 |36.858105| |12.531996|36.858105| |7.587460|12.604411|53.358707| |7.444421|9.218091|25.478243|0.500000| |5.993652|7.635360|17.445012|0.260283|36.858105| |4.561574|5.080933|10.564473|0.218244|12.592658|36.858105| |3.624711|3.897980|7.015477|0.140323|7.805814|14.046202|53.358707| |3.482446|3.767095|6.420614|0.122448|7.309618|9.223639|25.950721|0.500000| |2.977997|3.103028|5.319914|0.111347|5.057754|7.864711|18.533412|0.259967|36.858105| |2.585934|2.675419|4.383749|0.090033|4.068972|5.460867|11.552363|0.218482|16.015788|73.516695| |2.933336|3.017020|5.219317|0.115808|4.502433|7.005501|10.847574|0.160783|12.972130|14.214295|36.858105| |2.452668|2.488310|4.110589|0.090714|3.387202|4.632748|7.035717|0.117760|7.677837|11.690166|13.668050|36.858105| |2.324294|2.339096|3.808153|0.085686|2.980843|3.880444|5.419763|0.093187|5.092573|7.933098|7.953293|13.840647|36.858105| |2.547101|2.560058|4.212719|0.098016|3.157443|4.076389|5.249281|0.089408|4.503697|6.718124|6.898783|7.942013|13.653629|36.858105| |3.088460|3.136066|5.405524|0.131483|3.978784|5.381623|6.336277|0.103939|5.078931|7.079624|7.905023|6.830549|7.894073|13.819615|36.858105| |3.420258|3.537602|6.425944|0.153014|5.176830|8.349135|9.598007|0.142994|7.699108|9.417248|13.652540|7.873919|6.852642|7.963529|13.694066|36.858105| |4.413164|4.757585|9.815039|0.246985|7.981914|15.099524|11.158251|0.164539|6.686935|8.395518|7.817286|5.138496|4.558620|5.200938|7.929260|13.616279|53.358707| |5.027955|7.648233|17.422245|0.264974|7.718530|6.029428|6.015583|0.113345|3.538185|5.283911|3.532902|2.859961|2.689992|2.986034|3.762552|4.291978|8.119197|36.858105| |4.584493|6.153681|10.606875|0.220330|5.087066|4.535524|4.746703|0.088509|2.993460|4.532066|3.150727|2.653050|2.603218|2.990577|3.753088|3.916959|6.841482|12.426261|36.858105| |5.150940|6.229976|9.984424|0.246840|4.787349|4.405031|4.577105|0.084368|2.933331|4.423236|3.164732|2.682331|2.679302|3.153825|4.020815|4.040047|7.003135|8.090587|15.855308|73.516695| |3.535406|4.510060|7.104335|0.142543|3.937584|3.624875|4.038016|0.076611|2.624218|4.068624|2.752831|2.390060|2.368289|2.686948|3.228899|3.290310|5.340914|7.919822|14.283074|14.874984|53.358707| |3.004144|3.573299|5.280373|0.109778|3.083189|2.922016|3.362104|0.064069|2.252545|3.547701|2.394192|2.142623|2.170701|2.474695|2.882686|2.820600|4.352230|5.024893|7.692423|11.490003|18.214450|36.858105| |2.909254|3.278273|4.823166|0.105319|2.850866|2.785507|3.210459|0.060534|2.192336|3.446726|2.386850|2.166471|2.246278|2.619256|3.035420|2.848265|4.280839|4.220191|6.300293|11.417908|10.568368|13.716863|36.858105| |2.461653|2.692669|3.850805|0.083202|2.364029|2.324071|2.750339|0.052336|1.907514|3.045260|2.070182|1.920266|2.008535|2.314744|2.590654|2.409536|3.519599|3.240824|4.342111|7.940205|6.988931|7.950028|13.786089|36.858105| |2.208866|2.436064|3.430684|0.072179|2.144706|2.085379|2.507800|0.048306|1.738458|2.807647|1.856338|1.730009|1.791676|2.020649|2.229126|2.114088|3.082900|2.909981|3.704870|6.452461|6.179012|6.869076|7.930380|13.751395|36.858105| |2.250050|2.550339|3.584666|0.073589|2.238702|2.141171|2.578372|0.050048|1.768271|2.861714|1.860218|1.718226|1.753190|1.952830|2.167425|2.103359|3.110102|3.138083|3.936608|6.468910|7.026660|7.938954|6.877228|7.964571|13.794176|36.858105| |2.574998|3.030608|4.328099|0.087518|2.638839|2.484977|2.945516|0.057077|1.987455|3.186677|2.078627|1.886608|1.902912|2.122867|2.405269|2.374463|3.595898|4.003054|5.218891|7.964563|10.718168|13.648973|7.887566|6.856175|7.908273|13.711755|36.858105| |2.474528|2.987830|4.213429|0.081518|2.642643|2.427896|2.927780|0.057833|1.952547|3.165556|1.986488|1.794017|1.773515|1.931738|2.175391|2.215820|3.382130|3.962136|4.535677|6.629399|8.674062|6.870851|4.682898|4.168342|4.689977|6.875030|10.630546|388.023441| |2.033159|2.375932|3.402860|0.066743|2.230118|2.114177|2.619040|0.051872|1.786405|2.936461|1.821088|1.676647|1.666135|1.794199|1.972497|1.991483|2.945535|3.080923|3.381112|5.154788|5.979552|4.817228|3.755622|3.596213|4.215019|5.909901|6.781126|75.730551|36.858105| |1.947147|2.257185|3.324121|0.065887|2.214398|2.152943|2.688571|0.052906|1.858516|3.058000|1.909915|1.772023|1.768537|1.900964|2.072219|2.079164|3.023549|3.012516|3.273649|5.005000|5.716918|4.521408|3.668986|3.501653|3.961402|5.097096|5.698224|48.715368|13.698035|36.858105| |1.709407|1.945750|2.847828|0.056707|1.937599|1.904762|2.421124|0.047866|1.696735|2.825721|1.740510|1.638702|1.639770|1.742904|1.865512|1.864814|2.664622|2.499265|2.660096|4.181866|4.402117|3.451855|2.984002|2.942912|3.324258|4.007028|4.130536|33.352942|7.939291|13.783037|36.858105| |1.582919|1.787357|2.564893|0.050903|1.751837|1.706506|2.181381|0.043453|1.527209|2.561203|1.555490|1.468995|1.467182|1.551048|1.652792|1.656115|2.369085|2.207525|2.333137|3.720038|3.777124|2.968856|2.604565|2.619462|3.009390|3.611308|3.587183|29.710236|6.872567|7.933022|13.720269|36.858105| |1.628025|1.844634|2.600906|0.051297|1.760096|1.687547|2.144628|0.042895|1.487055|2.489666|1.506884|1.413749|1.407485|1.491666|1.601102|1.611178|2.331537|2.234450|2.370906|3.779547|3.849301|3.046153|2.633149|2.655602|3.111417|3.861389|3.811860|33.569313|7.934018|6.867518|7.937956|13.774620|36.858105| |1.829731|2.103667|2.948444|0.057799|1.959221|1.852355|2.322876|0.046385|1.591677|2.642832|1.612337|1.496267|1.486149|1.587119|1.726116|1.743156|2.560332|2.578412|2.775842|4.356941|4.641279|3.713083|3.073243|3.050647|3.625434|4.826198|4.952348|49.522224|13.737992|7.918104|6.870021|7.934460|13.725960|36.858105| |17.589619|8.952659|7.551939|0.147985|4.633246|3.652539|4.151570|0.083038|2.567617|4.056023|2.518419|2.156291|2.057395|2.234880|2.638944|2.864401|4.803433|4.168680|3.930917|7.709279|4.337041|2.787880|2.697983|2.332978|2.123229|2.166631|2.448336|16.887544|1.952871|1.849553|1.631967|1.527085|1.583537|1.780447|0.500000| |17.581264|8.715968|9.210275|0.184385|6.448769|4.956355|5.482458|0.108717|3.259268|5.034781|3.134308|2.595177|2.415931|2.602087|3.135120|3.571645|6.231280|4.473671|3.916460|7.597087|4.223761|2.651039|2.576917|2.208842|1.994223|2.028394|2.301078|15.894171|1.877944|1.818040|1.612223|1.493891|1.526645|1.698026|0.302897|0.500000| |17.582463|8.836733|9.353318|0.219115|5.243878|4.408256|4.716054|0.089875|2.936528|4.495462|3.004208|2.532052|2.448760|2.747105|3.372056|3.609382|6.254838|4.816195|4.790344|10.466281|4.949613|3.155751|3.163711|2.662236|2.337050|2.334648|2.648378|17.493538|2.028204|1.953504|1.714380|1.581447|1.620117|1.817951|0.302072|0.299928|0.500000| |8.743957|17.609563|12.362732|0.181461|7.358118|4.699845|5.191901|0.106877|3.003455|4.697786|2.823835|2.344131|2.175713|2.330110|2.790146|3.184823|5.649913|6.615769|5.028519|8.485569|5.449659|3.205530|2.887020|2.423105|2.244285|2.384412|2.823595|20.675111|2.332281|2.203907|1.911286|1.768778|1.833289|2.086572|0.211764|0.207139|0.172361|0.500000| |8.898293|17.686606|12.391785|0.212130|5.652231|4.208973|4.516740|0.088607|2.741949|4.246735|2.725264|2.296541|2.199410|2.432170|2.951287|3.207497|5.650636|7.597489|7.205949|12.976437|7.162937|4.167822|3.752736|3.037988|2.745378|2.896270|3.494920|24.162185|2.604019|2.428067|2.066488|1.900662|1.981364|2.293913|0.215363|0.172779|0.214378|0.301407|0.500000| |6.879400|7.558619|12.348513|0.207559|17.629512|8.937484|9.308575|0.191518|4.649103|6.903749|4.071843|3.151170|2.777273|2.905853|3.562765|4.502551|8.577555|5.669736|4.200987|7.374172|4.548756|2.721493|2.558614|2.164286|1.972806|2.044823|2.367368|16.855556|2.015424|1.986195|1.757306|1.607914|1.623696|1.798626|0.146278|0.236715|0.156175|0.212740|0.148542|0.500000| |4.862905|6.448376|12.334484|0.183255|17.605443|8.806402|9.604181|0.206134|4.689852|7.027320|4.017855|3.114193|2.728247|2.832221|3.444887|4.364562|8.188709|7.452267|4.711029|7.443456|5.261327|3.006874|2.708156|2.265302|2.093633|2.222705|2.637825|19.486741|2.322247|2.303022|2.014686|1.822996|1.833219|2.041419|0.112161|0.141271|0.117329|0.196330|0.141834|0.302370|0.500000| |2.232933|2.263426|3.660811|0.079011|3.054800|4.010233|6.416078|0.113044|7.132180|12.956697|8.939928|17.749387|8.895725|5.632543|4.932661|5.630828|5.680258|2.556974|2.354633|4.193964|2.925504|1.937535|1.944514|1.742119|1.588175|1.584694|1.731548|11.856414|1.572223|1.661195|1.550176|1.397836|1.344082|1.414019|0.055206|0.065996|0.063232|0.060171|0.058039|0.080240|0.079842|0.500000| |2.063201|2.067862|3.290117|0.073126|2.555908|3.194427|4.506504|0.080114|4.134211|6.842784|5.649819|8.947474|17.740319|8.885360|5.633832|4.943272|4.936444|2.344211|2.290264|4.182645|2.884152|1.973359|2.048939|1.863115|1.675085|1.633550|1.752900|11.639107|1.555687|1.654984|1.550952|1.394315|1.333718|1.397906|0.051428|0.059410|0.060215|0.053840|0.054442|0.066946|0.065935|0.213775|0.500000| |2.354421|2.352279|3.774420|0.087551|2.756533|3.388482|4.333219|0.075920|3.591318|5.552232|4.966173|5.655403|8.899872|17.727450|8.966549|5.660582|5.730652|2.710302|2.798835|5.304280|3.484110|2.421619|2.619381|2.356664|2.045828|1.948284|2.086053|13.313775|1.751893|1.859050|1.713820|1.528097|1.467061|1.555181|0.058137|0.066020|0.071141|0.059414|0.063068|0.071132|0.069327|0.123956|0.214924|0.500000| |3.293136|3.339715|5.716259|0.144653|3.922203|4.935492|5.526302|0.093324|4.137900|5.937094|5.639612|4.931869|5.613727|8.885870|17.741470|8.939043|9.954040|4.019614|4.270878|8.535651|4.915879|3.260281|3.543527|2.970160|2.488578|2.385544|2.649233|16.568958|2.084108|2.175875|1.939151|1.715262|1.669316|1.813534|0.077938|0.090245|0.102926|0.080596|0.089172|0.097383|0.093617|0.107214|0.123717|0.214468|0.500000| |4.149518|5.605037|12.352920|0.216828|7.527050|6.867121|6.882438|0.126299|4.050864|5.945864|4.051422|3.217157|2.983018|3.286196|4.170803|4.917977|9.239439|17.635652|8.870189|11.356583|9.397123|4.611568|3.945190|3.078803|2.775130|2.979786|3.745524|26.514229|3.052613|3.096679|2.586698|2.249507|2.233233|2.536384|0.096835|0.108291|0.112172|0.142701|0.148565|0.147734|0.212020|0.079342|0.071433|0.081411|0.119990|0.500000| |4.649995|7.296645|12.323902|0.183703|6.604258|4.927775|5.327514|0.105251|3.152323|4.857118|3.052791|2.527662|2.367262|2.570385|3.117913|3.525876|6.264093|17.611332|8.698976|10.808576|9.697064|4.708680|3.806190|3.020624|2.809403|3.118630|4.014986|30.680259|3.264669|3.107077|2.565232|2.290646|2.352239|2.748061|0.112633|0.115109|0.118225|0.201366|0.209238|0.144334|0.202323|0.064089|0.058213|0.065466|0.090954|0.299974|0.500000| |3.265162|4.224966|6.642140|0.126613|3.880009|3.529600|4.024673|0.077533|2.602785|4.076789|2.671665|2.321930|2.269783|2.520098|2.979535|3.106039|5.002236|7.696357|9.511952|10.833883|25.974941|9.315699|5.803350|4.307721|4.074398|4.872889|7.509589|54.448167|5.070810|4.812537|3.586846|3.041544|3.103839|3.800902|0.082570|0.081113|0.090526|0.109457|0.132983|0.090896|0.110719|0.058641|0.056663|0.066255|0.089754|0.197794|0.218552|0.500000| |3.181956|3.515982|5.297213|0.120991|3.088757|3.075082|3.481088|0.064711|2.381907|3.698033|2.643721|2.384313|2.496436|2.986060|3.544615|3.245699|4.889128|4.474963|6.848904|14.168544|9.666031|8.921275|17.802252|8.935347|5.649301|4.960811|5.629518|27.602283|3.185033|3.170457|2.644272|2.317962|2.322463|2.658036|0.080383|0.078207|0.098885|0.083879|0.110084|0.076839|0.079475|0.058664|0.062607|0.083128|0.119676|0.116445|0.107079|0.145938|0.500000| |2.345851|2.497048|3.559566|0.078002|2.215324|2.207249|2.628449|0.049879|1.843371|2.949514|2.019605|1.894913|2.007875|2.330383|2.573980|2.347917|3.369809|2.897072|3.762527|7.167121|5.667208|5.658659|8.963366|17.731297|8.909716|5.656864|4.944358|23.999846|3.011701|2.980070|2.591592|2.334267|2.347149|2.628744|0.061885|0.058908|0.071312|0.062286|0.077086|0.056916|0.058454|0.047710|0.052058|0.066983|0.082531|0.077053|0.074438|0.098706|0.216239|0.500000| |1.988961|2.157690|3.013312|0.063380|1.916464|1.872832|2.279092|0.044064|1.592691|2.591805|1.698676|1.599747|1.663020|1.863007|2.023912|1.913052|2.755394|2.500922|3.072609|5.423538|4.919743|4.951320|5.642072|8.901171|17.734597|8.941118|5.637359|27.638771|3.707830|3.517095|3.094550|2.879553|2.976388|3.356419|0.053534|0.050289|0.058367|0.055659|0.066764|0.049449|0.052028|0.041025|0.043562|0.052777|0.062253|0.066718|0.067438|0.092344|0.124181|0.214228|0.500000| |2.043340|2.303262|3.204209|0.065107|2.039467|1.946323|2.375589|0.046485|1.634258|2.668998|1.704303|1.583575|1.609544|1.771241|1.943798|1.899372|2.790698|2.769029|3.313539|5.442195|5.703305|5.652353|4.956474|5.658939|8.936063|17.746446|8.945825|46.892192|6.510638|5.271620|4.292203|4.060685|4.539875|5.785710|0.055166|0.051573|0.058289|0.060795|0.071929|0.052136|0.056790|0.040895|0.041921|0.049068|0.058649|0.073543|0.077893|0.115105|0.107696|0.124291|0.215637|0.500000| |2.079675|2.426237|3.665057|0.073093|2.430703|2.392834|2.963999|0.057756|2.050618|3.343769|2.126713|1.963524|1.963347|2.125961|2.335049|2.336982|3.397155|3.396558|3.727344|5.599559|6.670124|5.158274|4.127767|3.786483|4.085177|5.069300|6.026860|46.289908|8.892258|17.729113|8.930378|5.644518|4.950080|5.636291|0.054214|0.053965|0.058247|0.065155|0.072184|0.059753|0.069961|0.050744|0.050702|0.057559|0.068286|0.099218|0.095233|0.157512|0.099649|0.088978|0.098222|0.134552|0.500000| |1.643019|1.856044|2.745771|0.055032|1.889850|1.886952|2.418132|0.047661|1.714093|2.864343|1.766945|1.678492|1.685750|1.783891|1.889957|1.880440|2.649734|2.389027|2.522592|3.999493|4.091255|3.167122|2.815675|2.774563|3.051144|3.510725|3.606392|27.583046|5.647914|8.940552|17.723745|8.902318|5.646189|4.950951|0.043378|0.043342|0.045905|0.050531|0.054203|0.047577|0.054453|0.044202|0.044490|0.048840|0.054218|0.069772|0.067190|0.091384|0.070574|0.069051|0.079583|0.101362|0.215725|0.500000| 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