Version2.1 2021-01-13T14:00:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 06-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](c1c2c(sc1n3cccc3)C[NH+](CC2)CC)NC(=O)Nc4ccccc4OCC C20532217 RHF 6-31G(d) (6D,7F) CC[C@@H](c1c2c(sc1n3cccc3)C[NH+](CC2)CC)NC(=O)Nc4ccccc4OCC C01[X(C25H33N4O2S1)] 189 C1 550 CCOc1ccccc1NC(=O)N[C@H](c1c2CC[NH+](Cc2sc1n1cccc1)CC)CC CCOc1ccccc1NC(=O)N[C@H](c1c2CC[NH+](Cc2sc1n1cccc1)CC)CC CCOc1ccccc1NC(=O)N[C@@H](CC)c2c3CC[NH+](CC)Cc3sc2n4cccc4 InChIKey=NNYOCIVDPRSJKI-IBGZPJMESA-O InChI=1S/C25H32N4O2S/c1-4-19(26-25(30)27-20-11-7-8-12-21(20)31-6-3)23-18-13-16-28(5-2)17-22(18)32-24(23)29-14-9-10-15-29/h7-12,14-15,19H,4-6,13,16-17H2,1-3H3,(H2,26,27,30)/p+1/t19-/m0/s1 InChI=1/C25H32N4O2S/c1-4-19(26-25(30)27-20-11-7-8-12-21(20)31-6-3)23-18-13-16-28(5-2)17-22(18)32-24(23)29-14-9-10-15-29/h7-12,14-15,19H,4-6,13,16-17H2,1-3H3,(H2,26,27,30)/p+1/t19-/m0/s1/fC25H33N4O2S/h26-28H/q+1 CC[C@@H](c1c2c(sc1n3cccc3)C[NH+](CC2)CC)NC(=O)Nc4ccccc4OCC C01[X(C25H33N4O2S1)] 189 C01 550 CCOc1ccccc1NC(=O)N[C@H](c1c2CC[NH+](Cc2sc1n1cccc1)CC)CC CCO[C]1[CH][CH][CH][CH][C]1NC(=O)N[C@H]([C]1=C(SC2=[C]1CC[NH](C2)CC)N1C=[CH][CH]=C1)CC CCO[C]1[CH][CH][CH][CH][C]1NC(=O)N[C@@H](CC)c2c3CC[NH](CC)Cc3sc2n4cccc4 InChIKey=XKXAJHYYSABHTP-IBGZPJMESA-N InChI=1S/C25H33N4O2S/c1-4-19(26-25(30)27-20-11-7-8-12-21(20)31-6-3)23-18-13-16-28(5-2)17-22(18)32-24(23)29-14-9-10-15-29/h7-12,14-15,19,28H,4-6,13,16-17H2,1-3H3,(H2,26,27,30)/t19-/m0/s1 InChI=1/C25H33N4O2S/c1-4-19(26-25(30)27-20-11-7-8-12-21(20)31-6-3)23-18-13-16-28(5-2)17-22(18)32-24(23)29-14-9-10-15-29/h7-12,14-15,19,28H,4-6,13,16-17H2,1-3H3,(H2,26,27,30)/t19-/m0/s1/f/h26-27H 3455.5762639049 -1730.7480966 1-A 18341.4225 121 429 550 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969.0170 978.5426 981.0310 995.9413 1000.9152 1015.4269 1029.5870 1045.9529 1057.7367 1065.9466 1069.1246 1090.4899 1094.1086 1111.9673 1114.2478 1121.5926 1128.9381 1132.3858 1149.4220 1160.1312 1164.0818 1180.8997 1199.2649 1207.4677 1218.3772 1222.5364 1223.1645 1237.0256 1240.5181 1259.4298 1276.6187 1278.7745 1299.2386 1301.6220 1313.8431 1320.2802 1345.6668 1351.3990 1375.1312 1395.2736 1401.7787 1409.2613 1427.5846 1432.5851 1439.8604 1443.0994 1456.7503 1466.8522 1472.1044 1485.6639 1497.4719 1525.2291 1535.5610 1537.8485 1544.5952 1553.2488 1565.8472 1568.0476 1573.3144 1580.7756 1582.1467 1587.7372 1595.8842 1622.7754 1628.6929 1630.0811 1632.0645 1633.7111 1639.6584 1641.9506 1643.5028 1645.6960 1646.2593 1651.0360 1651.8887 1659.4845 1664.4041 1682.1760 1689.7517 1714.7771 1736.7208 1744.7588 1805.1651 1811.9687 1814.2140 1943.8803 3198.8209 3208.8300 3212.3137 3214.8724 3221.3476 3223.6749 3252.8474 3256.7990 3260.5521 3270.3823 3273.1444 3279.8219 3284.1537 3287.4758 3290.0006 3291.7141 3295.1609 3311.7600 3317.4773 3328.6113 3333.5392 3340.1869 3372.1624 3390.1007 3411.3588 3427.2555 3439.8770 3456.3545 3462.1578 3475.8549 3684.3562 3855.1636 3884.5848 4.3686 4.9043 4.9687 4.0209 4.5432 4.1545 3.7095 4.0272 3.6382 4.3242 6.4831 2.7375 2.4770 2.6348 1.8208 2.9410 2.5417 3.9823 3.0732 2.1934 4.7080 3.3887 3.5082 3.3324 1.6367 1.1967 1.5755 3.2207 3.9548 3.8776 5.4208 4.5189 3.6689 3.7212 3.4858 5.0110 3.6713 1.5547 2.5424 3.8866 3.5730 3.4366 2.8656 4.8055 5.3333 3.3600 3.6332 1.3101 4.4073 5.9408 3.1443 4.4038 4.9900 4.0083 6.3244 4.4667 1.6038 2.2161 2.2566 2.2836 1.6694 1.2235 1.6033 3.5038 4.4196 1.6828 1.0917 2.8937 2.4595 5.9296 4.3859 2.7554 1.3844 1.3518 2.1796 2.3608 1.3444 2.4375 2.8926 1.7106 1.3548 2.2485 2.3121 3.0017 1.3000 3.0132 2.3932 2.0993 2.4888 3.2588 2.5474 2.5171 1.2632 2.3074 1.5584 2.1981 2.4286 1.9222 2.2720 2.0092 1.6067 2.4412 1.5119 1.7460 1.6684 1.4227 2.9428 2.0784 1.3852 2.0646 1.3265 1.5222 1.6078 1.1190 1.8388 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3.1435 2.4265 1.5545 0.7850 0.7900 1.2865 1.4342 0.8397 1.5711 1.9068 1.1452 0.9124 1.5754 1.6307 2.1868 0.9509 2.2333 1.7971 1.5861 1.9373 2.5842 2.0339 2.0681 1.0704 1.9821 1.3630 1.9357 2.1408 1.7331 2.0600 1.8777 1.5427 2.3520 1.5036 1.7428 1.6968 1.4612 3.1397 2.2363 1.5433 2.3681 1.5357 1.7812 1.9305 1.3530 2.2461 2.6234 2.4698 2.4008 1.9100 1.8575 1.7146 1.8879 2.0266 2.1133 1.7385 2.0173 3.1137 3.6647 1.8463 1.8095 2.0192 1.9550 2.0441 3.4261 1.6879 1.6306 1.7061 1.6935 1.6885 1.7245 1.7286 1.6912 1.7224 1.7604 4.6556 3.1954 1.7898 1.9376 2.6628 13.2245 4.1861 7.8353 11.1170 9.2313 14.5747 16.4429 6.4441 6.3229 6.5169 6.3184 6.4551 6.3715 6.8330 6.6560 6.9451 6.6848 6.9295 6.7323 6.9720 7.0246 6.9827 7.0619 7.0374 7.1390 7.0731 7.2150 7.2655 7.2998 7.2928 7.4178 7.5025 7.5456 7.6356 7.7803 7.7207 7.8598 8.6231 9.4323 9.5788 0.6119 2.3350 0.0335 0.1608 0.3448 0.1118 0.5623 2.4902 0.1184 3.5407 11.7127 0.7031 1.6082 1.4222 0.6756 0.0548 0.4706 0.2361 0.2936 1.9389 3.8472 2.2093 2.3245 10.5997 0.4175 1.8810 3.3184 2.3021 0.8916 0.8979 4.9405 2.0008 2.9356 11.5044 17.5865 2.9496 4.7220 11.5741 2.9911 2.8814 1.7542 2.6857 3.8267 0.6849 5.7805 8.9586 2.0926 133.5167 11.6378 12.0102 1.0201 3.0661 14.8499 14.4133 0.3217 0.1302 13.2565 9.7713 0.8804 7.3529 10.6899 50.2404 99.4411 36.6794 35.8752 7.8924 1.2862 6.2065 18.8247 0.7764 32.1576 9.8398 0.1673 1.5206 14.8004 18.3540 1.3907 2.6285 34.6365 11.3838 7.8091 21.5443 23.1509 13.1065 0.4544 11.1424 20.0537 4.8177 25.6589 32.8297 21.7183 21.0252 9.1790 42.2926 30.9102 54.1946 22.3184 30.6510 24.6808 75.7566 1.9725 6.6772 5.2912 5.8807 2.6812 26.9919 105.7408 304.9505 33.7709 5.7483 4.8197 12.8750 10.7703 6.6442 115.1777 2.8297 126.4298 58.0838 62.0488 12.7858 11.4440 5.7298 13.4821 69.0908 22.2741 12.0877 2.0460 33.0084 12.2681 11.4204 84.6445 83.9690 66.9561 132.5108 4.4279 5.2178 3.5427 11.0990 12.0086 10.2064 9.9417 0.5077 18.6551 4.4453 73.0842 104.1184 22.0438 49.1293 156.1188 209.1949 889.0355 3.5216 72.3207 86.4751 45.4257 264.7590 38.5772 19.2566 28.5513 27.9057 23.1187 7.1041 3.2589 10.3364 10.1281 0.2128 46.4236 11.8571 23.0291 41.2296 30.9468 61.9118 9.5583 5.3633 2.2516 3.1424 1.5423 16.1999 1.9962 24.2634 12.0780 5.4485 2.9312 1.2957 1.6748 9.7357 37.6576 14.0719 91.9096 2.8114 4.4581 1.1757 2.2229 4.1916 2.1075 0.7340 1.3167 4.2791 0.8112 0.5205 0.3965 0.6331 0.3607 0.5611 0.2266 0.2959 0.6301 0.7692 0.9319 2.6660 0.6374 0.9031 1.4772 0.5734 0.2426 0.9237 2.8149 1.5499 3.3555 2.3661 2.6007 3.2387 2.5422 2.6654 2.2120 1.2354 1.6205 1.3177 0.7173 3.2242 3.7018 0.3785 1.6967 2.3616 1.6353 3.8327 2.0325 5.0777 2.7087 2.0306 4.5426 1.0245 6.3018 2.9939 0.9351 0.8905 2.5574 2.5950 2.9591 4.3068 1.4311 0.6075 5.5764 7.9509 4.9359 0.3035 4.8122 0.6205 5.2900 3.1617 5.2674 2.1691 1.4812 5.0486 8.0368 1.4808 2.5708 12.5538 1.7817 1.0803 2.5902 8.7690 12.5492 0.8270 2.0003 11.2365 13.5997 13.8519 4.7105 2.1471 1.8136 8.0906 0.6187 15.0890 11.3184 39.7067 8.6723 8.2974 0.2608 4.6106 3.7939 1.3644 10.4864 5.6429 1.2081 4.0220 1.2079 6.0300 0.7811 12.3101 5.6941 3.1964 11.5855 14.2249 2.4940 40.5667 28.0782 10.0295 17.8322 7.5256 7.2724 8.7193 28.7032 0.7346 6.7584 28.3865 24.6349 2.1992 5.8145 2.5994 5.3345 6.4083 2.6964 17.7316 21.3399 11.6607 7.3315 24.5466 18.6979 11.2348 18.0841 4.1660 6.0300 28.6689 19.4339 7.2022 13.5228 8.9978 201.4019 5.6063 0.6887 94.4859 16.6997 24.5565 31.0379 40.0852 73.1232 129.5287 57.9358 131.7954 103.4005 79.5034 100.3160 84.2148 3.5213 20.4344 122.2544 73.8142 96.7159 51.3497 21.1236 100.3821 89.7259 97.3049 56.7915 8.9733 76.1164 60.7410 141.8437 135.0198 99.9002 105.3737 99.9086 57.2133 84.1104 20.7297 28.2285 61.0382 0.7496 0.7475 0.7410 0.6549 0.6760 0.7486 0.7373 0.7478 0.7212 0.6905 0.6009 0.7461 0.7155 0.6865 0.7500 0.6338 0.3733 0.6210 0.3499 0.7354 0.6802 0.7239 0.3195 0.3778 0.6461 0.6891 0.2087 0.3981 0.7262 0.2054 0.3826 0.7481 0.0682 0.1386 0.7374 0.2958 0.3092 0.2382 0.6756 0.4838 0.7445 0.2249 0.7341 0.6442 0.6285 0.1348 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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 1.00783 1.00783 12475.7330 23584.8174 28932.7046 0.99981 -0.01864 -0.00585 0.01869 0.99979 0.00796 0.00570 -0.00807 0.99995 1 0.00694 0.00367 0.00299 0.14466 0.07652 0.06238 11.55 22.28 41.96 59.54 63.88 71.66 77.70 86.62 91.63 94.77 104.57 125.82 137.78 149.79 161.20 190.59 217.00 239.92 279.42 284.41 301.30 324.85 337.85 367.24 368.33 402.75 404.34 418.98 428.27 451.57 471.82 493.89 499.59 525.28 576.07 596.95 623.16 661.94 712.41 718.60 725.32 732.29 744.36 769.80 809.59 891.15 892.44 906.04 941.88 946.27 963.54 968.52 972.94 1063.27 1133.19 1161.63 1172.00 1174.42 1207.27 1222.40 1224.35 1225.59 1229.54 1256.07 1275.37 1287.70 1300.58 1323.16 1330.49 1364.77 1394.20 1407.90 1411.48 1432.94 1440.09 1460.97 1481.35 1504.89 1521.85 1533.66 1538.23 1568.97 1574.18 1599.87 1603.15 1613.72 1624.29 1629.25 1653.76 1669.17 1674.85 1699.05 1725.47 1737.28 1752.97 1758.96 1759.86 1779.80 1784.83 1812.04 1836.77 1839.87 1869.31 1872.74 1890.33 1899.59 1936.11 1944.36 1978.51 2007.49 2016.85 2027.61 2053.98 2061.17 2071.64 2076.30 2095.94 2110.47 2118.03 2137.54 2154.53 2194.46 2209.33 2212.62 2222.33 2234.78 2252.90 2256.07 2263.65 2274.38 2276.36 2284.40 2296.12 2334.81 2343.33 2345.32 2348.18 2350.55 2359.10 2362.40 2364.63 2367.79 2368.60 2375.47 2376.70 2387.63 2394.71 2420.28 2431.18 2467.18 2498.75 2510.32 2597.23 2607.02 2610.25 2796.81 4602.39 4616.79 4621.80 4625.48 4634.80 4638.15 4680.12 4685.81 4691.21 4705.35 4709.32 4718.93 4725.16 4729.94 4733.58 4736.04 4741.00 4764.88 4773.11 4789.13 4796.22 4805.78 4851.79 4877.60 4908.18 4931.06 4949.22 4972.92 4981.27 5000.98 5300.97 5546.72 5589.05 0.596931 0.627013 0.627957 0.531211 -1730.151165 -1730.121084 -1730.120140 -1730.216886 3.244877D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE CC[C@@H](c1c2c(sc1n3cccc3)C[NH+](CC2)CC)NC(=O)Nc4ccccc4OCC C20532217 RHF 6-31G(d) (6D,10F) C1 453.232423 |X|Y|Z| 71.465901 105.021771 46.949532 70.632269 24 6 7 16 19 4 1 |36.858105| |12.443351|36.858105| |7.394615|12.384233|36.858105| |6.978574|8.933232|17.625712|0.500000| |4.886250|7.552428|12.535501|0.251503|36.858105| |3.945252|5.667915|7.180925|0.152554|13.133898|36.858105| |3.180378|4.248253|5.031421|0.119741|8.176248|14.144410|36.858105| |3.041427|3.928493|4.700071|0.123387|7.359905|7.423182|11.050931|388.023441| |4.041077|5.545937|7.576295|0.205511|14.131001|8.255309|7.758782|77.774459|36.858105| |3.934539|4.907751|6.289254|0.206919|7.725048|5.193284|4.996971|50.086090|13.657597|53.358707| |3.633304|4.302613|4.776602|0.152577|5.382370|4.074172|4.060943|39.822927|7.713404|18.783374|36.858105| |3.267022|3.596541|3.977657|0.131622|4.151806|3.267407|3.233532|29.887357|5.349111|11.713672|14.107710|36.858105| |3.260025|3.541802|4.199655|0.145590|4.266794|3.307955|3.210795|28.917153|5.352409|11.722732|8.497531|13.309655|36.858105| |3.617145|4.158115|5.448791|0.194297|5.799763|4.198996|3.990061|36.491613|7.720316|18.784014|8.496221|8.484292|14.099538|36.858105| |2.624200|3.315506|3.690171|0.090076|5.042585|7.515426|12.714907|48.200740|4.850265|4.940629|3.151880|2.625078|2.597332|3.077423|36.858105| |2.650272|3.320413|3.534146|0.084166|4.465649|6.717147|7.774907|33.311119|3.960117|4.184611|2.716829|2.304198|2.282948|2.662629|12.703678|53.358707| |2.794362|3.542086|3.596951|0.085042|4.479817|6.509164|7.120958|32.290640|3.951328|4.198867|2.782684|2.336727|2.274563|2.625278|9.356523|25.684632|0.500000| |2.927109|3.677160|4.036228|0.093140|4.899631|7.623297|6.867508|30.191467|3.999940|4.223997|2.667385|2.291322|2.326215|2.755328|7.733667|17.216238|0.258636|36.858105| |3.812373|5.180506|5.848690|0.123983|7.202103|12.626381|7.678737|33.781173|5.067125|5.118863|3.138966|2.643666|2.689759|3.262898|6.364628|10.389516|0.204340|12.515223|36.858105| |2.210688|2.647665|2.773530|0.068084|3.310662|4.412317|4.996845|25.535779|3.051762|3.404479|2.265419|1.971313|1.955479|2.227936|7.590588|17.227757|0.258347|7.646569|4.976850|36.858105| |2.008202|2.374937|2.441860|0.061177|2.898435|3.649442|4.281490|23.990494|2.787084|3.185011|2.179328|1.900528|1.854179|2.073641|6.249121|10.251772|0.197053|4.935819|3.807423|12.522560|36.858105| |6.204679|7.763833|13.040406|0.253661|7.716515|6.158511|4.371585|27.291832|5.261071|6.132792|3.572138|3.161047|3.448141|4.327547|3.435011|4.671844|0.094330|4.212651|6.054211|2.752877|2.360686|53.358707| |4.495125|5.094846|7.763872|0.199552|6.127926|5.158637|3.995064|25.870519|4.766134|5.799198|3.326759|3.053537|3.498776|4.456046|3.225561|4.271067|0.083512|3.828310|4.945960|2.589949|2.222964|18.742132|36.858105| |3.889048|4.484743|6.921590|0.197728|6.379184|5.175174|4.241477|29.149916|5.443171|6.757134|3.688491|3.409970|4.083879|5.525876|3.355210|4.230081|0.081660|3.648736|4.512276|2.569813|2.232208|11.489074|15.840515|73.516695| |3.870498|4.064715|5.244057|0.137106|4.345621|3.997437|3.246164|20.837608|3.567922|4.458910|2.699329|2.537762|2.870876|3.447904|2.782463|3.801358|0.074129|3.437922|4.164862|2.388617|2.046865|11.330053|14.051490|14.900852|53.358707| |3.050068|3.142349|3.872894|0.105730|3.441802|3.247190|2.789511|18.341642|3.004968|3.855441|2.379224|2.289117|2.616477|3.063159|2.470059|3.343895|0.064559|2.950274|3.341591|2.166820|1.875048|7.088289|7.645246|11.561780|18.362928|36.858105| |2.694791|2.815163|3.505029|0.098749|3.273420|3.074202|2.739535|18.591234|2.990343|3.908093|2.400001|2.342711|2.737570|3.206643|2.433855|3.202985|0.061288|2.749937|3.032567|2.092658|1.830373|5.888348|6.251005|11.609315|10.462466|13.787062|36.858105| |2.271567|2.338512|2.791798|0.078852|2.653078|2.538599|2.326875|15.943107|2.483177|3.288183|2.076504|2.053698|2.373690|2.686378|2.125121|2.807904|0.053781|2.364511|2.525002|1.879935|1.662981|4.488832|4.297654|7.935216|6.952045|7.934268|13.694455|36.858105| |2.133854|2.159118|2.497427|0.069706|2.346071|2.274289|2.080113|14.076118|2.176296|2.873253|1.847736|1.825017|2.068024|2.300789|1.928769|2.599247|0.050086|2.192830|2.321035|1.762476|1.561143|4.034429|3.672718|6.407059|6.192633|6.856505|7.931967|13.843160|36.858105| |2.296796|2.295326|2.618641|0.071970|2.403729|2.340024|2.100153|13.954537|2.179849|2.849277|1.836557|1.797663|2.012160|2.243448|1.945408|2.671664|0.051803|2.289562|2.449979|1.805466|1.587993|4.361363|3.898711|6.390079|7.083388|7.898324|6.860938|7.948905|13.696358|36.858105| |2.733320|2.736251|3.173070|0.085973|2.830723|2.734439|2.384831|15.604655|2.494965|3.219702|2.046268|1.979545|2.216886|2.516909|2.170861|3.001112|0.058334|2.630159|2.900103|1.989195|1.730037|5.595779|5.167054|7.878726|10.889334|13.576486|7.920012|6.884844|7.945186|13.814401|36.858105| |2.933721|2.877294|3.212202|0.085114|2.798766|2.725907|2.341974|15.082949|2.420253|3.098331|1.991492|1.910156|2.098725|2.366833|2.139899|3.025809|0.059525|2.676532|2.986365|2.004476|1.738780|5.764698|4.853057|7.015940|10.015094|8.172025|5.284676|4.621021|5.186396|7.857393|14.022309|73.516695| |2.549111|2.458459|2.642945|0.070494|2.340717|2.302146|2.018270|13.086167|2.061716|2.663247|1.747154|1.686713|1.831110|2.023457|1.878545|2.675666|0.052974|2.321176|2.525992|1.807993|1.585635|4.483023|3.583330|5.432260|6.494951|5.226865|3.967871|3.782249|4.489220|6.673224|7.935940|23.996976|36.858105| |2.684816|2.540207|2.624949|0.069074|2.299502|2.272550|1.979322|12.732478|2.008178|2.583688|1.713734|1.643567|1.755865|1.928952|1.847678|2.673601|0.053650|2.315071|2.538341|1.807116|1.588695|4.399352|3.296193|4.941683|5.644356|4.078635|3.193481|2.975917|3.331203|4.390588|5.209536|14.327425|12.577651|36.858105| |17.542675|8.675275|6.540451|0.167967|4.383851|3.699928|2.970135|19.740163|3.579392|4.681486|3.118647|2.863776|2.939890|3.277274|2.499557|3.492147|0.074207|2.909157|3.757235|2.164203|1.943258|9.069970|4.830960|7.044547|5.968761|3.379121|2.883929|2.420508|2.303438|2.532699|3.075229|6.052855|2.936288|3.149882|0.500000| |17.572672|8.822061|5.437953|0.142716|4.083636|3.476719|2.892278|19.677497|3.506533|4.661430|3.305041|2.985903|2.893747|3.116392|2.448271|3.405347|0.074358|2.708077|3.422030|2.116085|1.947571|6.396930|3.607019|5.684859|4.381047|2.626066|2.344256|2.018672|1.918053|2.062814|2.411251|4.630704|2.325765|2.491114|0.303496|0.500000| |17.562379|8.780258|6.784031|0.209833|4.592248|3.591220|2.985042|21.220871|4.035196|5.716943|3.942826|3.668482|3.696531|3.996504|2.457075|3.298006|0.070173|2.637101|3.340775|2.041560|1.873597|7.543468|4.359128|6.975047|5.068797|3.008185|2.714300|2.294642|2.137838|2.271674|2.672840|4.985128|2.441009|2.520125|0.301785|0.301912|0.500000| |8.903308|17.573131|8.949012|0.213443|7.241191|5.408966|4.329666|30.065358|5.991253|7.404856|5.074759|4.043784|3.761428|4.311415|3.354664|4.457058|0.098733|3.440991|4.628983|2.615557|2.404773|7.705034|4.184975|6.986992|4.610865|2.734806|2.523560|2.132303|1.963617|2.057138|2.397889|4.415511|2.159776|2.219665|0.172635|0.216608|0.210906|0.500000| |8.821433|17.510857|8.798778|0.174336|6.743935|5.990816|4.376080|26.709454|4.853745|5.577458|3.636417|3.058932|3.004904|3.497517|3.518203|5.041757|0.112293|4.193349|6.156424|2.916785|2.575826|9.686769|4.706746|7.213607|5.346755|3.044718|2.693195|2.256345|2.108763|2.264344|2.702558|5.149466|2.494083|2.622405|0.209350|0.211657|0.172717|0.303702|0.500000| |3.545805|4.270317|4.418382|0.132171|5.094750|4.066775|4.145580|40.132631|6.931501|12.151051|17.805861|8.634762|5.777139|5.860963|3.261306|3.837796|0.081856|2.699176|3.154409|2.346892|2.293068|4.522776|3.017491|5.776033|3.389279|2.190715|2.184481|1.905513|1.715802|1.717436|1.910755|3.344240|1.664242|1.649270|0.083707|0.092393|0.103760|0.146861|0.102869|0.500000| |2.943744|3.141570|3.328000|0.107036|3.416257|2.801191|2.793234|25.029466|4.183478|7.979684|8.821514|17.791180|8.493535|5.808681|2.338725|2.829595|0.058860|2.052485|2.331764|1.806716|1.761750|3.708271|2.628032|5.112102|3.052021|2.046483|2.089770|1.861791|1.672767|1.648893|1.798989|3.101403|1.559373|1.526631|0.072051|0.076663|0.091735|0.098205|0.075533|0.197348|0.500000| |2.932590|3.071810|3.579879|0.121822|3.538203|2.849513|2.765463|23.968402|4.185956|7.984230|5.815189|8.497802|17.792627|8.822398|2.301827|2.789468|0.056468|2.100344|2.392014|1.783715|1.693339|4.209627|3.220302|6.642224|3.709126|2.547989|2.705438|2.386496|2.077891|2.001768|2.176487|3.632034|1.794595|1.708953|0.075060|0.072905|0.092763|0.088672|0.073536|0.122793|0.195125|0.500000| |3.523113|4.024561|5.588520|0.195305|5.836657|4.319544|4.015692|34.438136|6.965165|12.188619|5.867755|5.770066|8.611176|17.821024|3.116543|3.692946|0.073040|2.882546|3.409961|2.273238|2.080789|6.520499|5.364822|13.148676|5.484807|3.604859|3.879371|3.154290|2.627890|2.534172|2.862232|4.677812|2.210586|2.072060|0.091745|0.083188|0.106311|0.110173|0.095798|0.126105|0.122642|0.196685|0.500000| |2.388427|2.933698|3.334653|0.083143|4.391190|6.049998|8.820570|41.854812|4.302317|4.556824|2.889439|2.470153|2.494510|2.950970|17.586127|12.427613|0.182496|6.878707|5.385806|7.195318|5.816712|4.372415|3.147170|5.924514|3.754460|2.507565|2.515255|2.214657|1.998615|1.993424|2.201256|3.801988|1.877645|1.823062|0.064058|0.061636|0.062814|0.081263|0.085234|0.081218|0.061293|0.062216|0.084746|0.500000| |2.437064|3.030397|3.260409|0.081405|4.316949|5.743479|8.887925|45.634178|4.390769|4.662979|3.100264|2.578936|2.493540|2.880810|17.647094|12.352221|0.229264|5.634646|4.908726|6.903952|7.022227|4.049003|2.786354|5.161708|3.306650|2.180762|2.159976|1.912502|1.746041|1.755896|1.939095|3.406397|1.703422|1.684008|0.063859|0.064158|0.063855|0.087498|0.088569|0.091363|0.064646|0.061430|0.079217|0.301609|0.500000| |2.697759|3.306132|3.783324|0.089676|4.579630|6.674341|6.394363|29.636490|3.863567|4.137579|2.580267|2.248264|2.324014|2.769453|7.304803|12.437098|0.182316|17.618961|8.789502|6.872128|4.547477|5.528059|3.938008|6.847558|4.871226|3.153735|2.995274|2.576488|2.365427|2.440072|2.782609|4.914806|2.379205|2.318836|0.075146|0.068699|0.068833|0.085784|0.100723|0.071292|0.055814|0.058732|0.082143|0.213606|0.145899|0.500000| |2.765952|3.358512|3.530868|0.082501|4.000825|5.545697|5.000564|24.494181|3.320370|3.651381|2.358131|2.057062|2.082320|2.418505|5.638175|12.348457|0.217623|17.635103|8.798161|7.373501|4.754681|5.137283|3.422246|5.664063|4.367243|2.785014|2.557327|2.233868|2.113943|2.236773|2.558464|4.726039|2.346508|2.379059|0.077548|0.072236|0.068679|0.086708|0.108364|0.066524|0.051796|0.052790|0.070033|0.144444|0.126699|0.300901|0.500000| |4.141719|5.705739|5.600497|0.118403|6.257706|8.863653|6.113141|29.706950|4.539922|4.770200|3.036757|2.556480|2.547766|3.013259|5.302917|9.039512|0.205321|8.860246|17.521642|4.604823|3.673607|7.574807|4.315463|6.858570|5.091196|3.008485|2.700376|2.283121|2.133140|2.274788|2.682436|5.035414|2.443087|2.522933|0.112375|0.106139|0.097299|0.141303|0.210721|0.086570|0.063383|0.063045|0.085413|0.122511|0.123190|0.173600|0.219634|0.500000| |3.964481|5.155281|6.140751|0.129551|6.592033|8.883633|5.833156|29.159611|4.618309|4.883666|2.963517|2.559724|2.669603|3.250570|4.926327|7.614285|0.146370|8.987101|17.637345|4.139306|3.227821|10.299056|6.172721|9.270611|7.190287|4.034651|3.518066|2.859362|2.631941|2.827323|3.452279|6.384526|2.944220|2.936146|0.113395|0.096429|0.096322|0.120989|0.166251|0.080793|0.062696|0.066774|0.097072|0.125549|0.109464|0.219380|0.207913|0.304899|0.500000| |2.196620|2.596808|2.665435|0.065140|3.069615|3.995194|4.208639|22.120228|2.773640|3.139584|2.101530|1.843628|1.831011|2.072289|5.599862|12.464255|0.223958|7.289027|4.815198|17.628070|8.852949|3.666715|2.511178|4.339182|3.210646|2.136183|2.033367|1.833573|1.740543|1.803316|1.990319|3.616762|1.850808|1.871291|0.060331|0.058843|0.055839|0.070450|0.080801|0.060411|0.047168|0.046649|0.058823|0.146483|0.142431|0.173515|0.235627|0.129610|0.114100|0.500000| |2.093620|2.478842|2.660611|0.066014|3.162651|4.139776|4.701422|24.693870|2.943079|3.312115|2.182786|1.920808|1.931374|2.206982|6.986494|12.414917|0.181773|7.044466|4.586027|17.621089|8.779191|3.660135|2.602761|4.642583|3.297003|2.234085|2.182598|1.972463|1.843319|1.873327|2.048315|3.624554|1.835676|1.811026|0.057384|0.055206|0.054202|0.067449|0.074651|0.061920|0.048821|0.049248|0.063349|0.218962|0.168929|0.207975|0.184307|0.112995|0.111075|0.302021|0.500000| |1.824483|2.116415|2.166333|0.054746|2.507110|3.064410|3.472256|20.231736|2.412797|2.815905|1.939670|1.716333|1.681088|1.862148|4.697417|7.542449|0.145900|4.137238|3.245783|8.964916|17.590205|2.888643|2.017044|3.588046|2.567973|1.748576|1.708453|1.569487|1.485063|1.510723|1.631964|2.919980|1.512821|1.517414|0.049406|0.049374|0.047423|0.059200|0.063572|0.056379|0.044510|0.043030|0.052071|0.128171|0.140904|0.108941|0.115870|0.087714|0.078963|0.218881|0.209423|0.500000| |1.953781|2.311067|2.411485|0.061149|2.908180|3.607252|4.446880|25.949059|2.883077|3.305435|2.266574|1.975015|1.923463|2.149073|6.684506|8.966388|0.167170|4.437672|3.560466|8.730944|17.609476|3.137082|2.196790|3.990973|2.730503|1.849810|1.829813|1.665438|1.551231|1.562654|1.694277|2.995271|1.531983|1.522205|0.052229|0.052389|0.051186|0.065589|0.068359|0.066236|0.050824|0.048719|0.059707|0.180729|0.231462|0.118509|0.113484|0.093441|0.084555|0.172651|0.211741|0.303214|0.500000| |2.077966|2.464847|2.471983|0.061772|2.915790|3.625195|4.177714|23.760874|2.800985|3.211053|2.229417|1.931107|1.859180|2.065553|5.679570|9.381146|0.211346|4.600674|3.766023|8.775274|17.553240|3.201895|2.175848|3.856673|2.715601|1.811687|1.756519|1.591780|1.498318|1.531573|1.674901|3.016014|1.551146|1.568238|0.055400|0.056578|0.053583|0.070186|0.074842|0.066139|0.049940|0.046988|0.056928|0.136608|0.184408|0.112594|0.124625|0.105228|0.087628|0.208223|0.172187|0.302655|0.299964|0.500000| |7.109562|7.650345|9.164745|0.199757|5.777806|4.950751|3.686460|23.140541|4.251069|5.164175|3.168539|2.857275|3.067570|3.669910|3.028525|4.241669|0.086943|3.803000|5.251215|2.559997|2.209771|26.037277|9.420191|10.979495|10.732865|4.994378|3.977077|3.121129|2.899670|3.229588|4.200187|8.197184|3.599765|3.661081|0.244831|0.147061|0.165898|0.149357|0.204415|0.083168|0.069869|0.077813|0.109965|0.078679|0.074133|0.100354|0.098770|0.144243|0.180806|0.070898|0.069053|0.055746|0.059369|0.061603|0.500000| |4.062254|4.131838|4.951671|0.125683|4.009418|3.773782|3.046209|19.248542|3.257092|4.059756|2.518460|2.359651|2.608200|3.062128|2.653817|3.726353|0.073569|3.397748|4.132366|2.356649|2.016634|10.767041|9.401216|10.814230|26.078638|9.417081|5.762051|4.306808|4.120045|4.996774|7.822569|16.205177|5.597686|5.072033|0.134006|0.094562|0.105275|0.093909|0.114262|0.065547|0.058567|0.068742|0.095953|0.072272|0.064758|0.095902|0.090587|0.106829|0.147393|0.065682|0.065745|0.051856|0.054319|0.054959|0.247251|0.500000| |2.784317|2.975260|3.837955|0.110213|3.677450|3.378887|3.034170|21.060442|3.426259|4.501107|2.695883|2.630791|3.146766|3.793449|2.640002|3.386067|0.064546|2.873661|3.197336|2.184308|1.916808|6.224964|6.831603|15.026775|9.498053|8.968618|17.826221|8.900450|5.653242|4.954185|5.645363|7.603813|3.321809|2.804678|0.080947|0.066825|0.078686|0.074834|0.077899|0.067174|0.064272|0.085969|0.133368|0.076040|0.064864|0.087356|0.072643|0.077983|0.101368|0.058171|0.063315|0.049314|0.053714|0.051040|0.111609|0.143251|0.500000| |2.093710|2.166502|2.576493|0.073504|2.501185|2.393226|2.240462|15.645771|2.398715|3.212835|2.040567|2.037105|2.367877|2.652815|2.057978|2.682402|0.051282|2.217475|2.339310|1.808191|1.615051|3.999303|3.731402|7.192498|5.631765|5.655695|8.933995|17.729183|8.936014|5.646250|4.959106|6.517274|3.126471|2.549437|0.061055|0.052040|0.059177|0.055689|0.057846|0.051861|0.051459|0.066831|0.086465|0.060039|0.051820|0.067330|0.057908|0.058757|0.072104|0.048643|0.052924|0.042413|0.045280|0.042833|0.076551|0.098349|0.215509|0.500000| |1.909170|1.925491|2.192611|0.061353|2.081485|2.028849|1.881906|12.825896|1.955459|2.597610|1.691667|1.680403|1.892045|2.074736|1.765111|2.377589|0.045887|1.978526|2.066147|1.631667|1.457732|3.457193|3.048117|5.382032|4.928475|4.944347|5.637845|8.927302|17.728839|8.925113|5.658658|7.441092|3.894858|2.975576|0.056840|0.048194|0.053255|0.049152|0.052352|0.043809|0.043127|0.053145|0.065004|0.050948|0.044759|0.059159|0.053269|0.053118|0.064086|0.044796|0.047484|0.038749|0.040308|0.038841|0.069270|0.093269|0.124135|0.214522|0.500000| |2.125508|2.102979|2.341719|0.064141|2.154146|2.113194|1.908825|12.668986|1.960652|2.567397|1.677091|1.643653|1.818657|2.002539|1.788248|2.477860|0.048283|2.108027|2.232577|1.693308|1.497114|3.834585|3.281756|5.366934|5.743194|5.622589|4.949602|5.663365|8.926156|17.766448|8.926181|12.526307|7.427959|4.680132|0.065218|0.053727|0.058184|0.052619|0.058062|0.043882|0.042214|0.050328|0.061857|0.050768|0.045152|0.061900|0.057956|0.058345|0.070817|0.047320|0.048683|0.039813|0.040778|0.040196|0.080141|0.117961|0.107610|0.124368|0.216276|0.500000| |2.423091|2.302470|2.471229|0.067230|2.184356|2.117509|1.874605|12.372268|1.953629|2.563894|1.693339|1.653657|1.803668|1.970736|1.739850|2.448974|0.048621|2.088265|2.272768|1.658423|1.470710|4.093048|3.296775|5.116774|5.808165|4.824353|3.839136|3.790051|4.623981|6.799473|7.139228|16.540453|17.568363|8.845288|0.077009|0.061590|0.065602|0.056715|0.063922|0.044623|0.042659|0.049595|0.059724|0.048339|0.044144|0.059440|0.058164|0.061176|0.072370|0.046881|0.046758|0.039017|0.039692|0.040038|0.090568|0.132730|0.089223|0.087640|0.113883|0.224756|0.500000| |2.282795|2.244274|2.417904|0.064242|2.197689|2.200254|1.953726|12.605857|1.950055|2.505276|1.646267|1.586821|1.717697|1.897130|1.845972|2.639685|0.051888|2.288842|2.428253|1.807746|1.581770|4.035660|3.239198|5.032984|5.704766|4.730248|3.772903|3.735521|4.575099|6.752948|7.021669|16.532549|17.563860|8.850568|0.071647|0.058332|0.060681|0.055386|0.063705|0.043706|0.040828|0.046770|0.057553|0.051707|0.046494|0.065884|0.064760|0.064792|0.078101|0.051556|0.051400|0.042174|0.042411|0.042723|0.087877|0.130795|0.087765|0.086517|0.113180|0.228591|0.300890|0.500000| |2.753172|2.659396|2.730604|0.070365|2.414028|2.433663|2.104895|13.288774|2.081832|2.637119|1.743850|1.654128|1.754955|1.942544|1.978517|2.911158|0.058405|2.561197|2.796014|1.968376|1.712097|4.617008|3.380875|5.021260|5.713836|3.973484|3.111671|2.854184|3.122847|4.006142|4.838303|12.905668|8.855128|17.566377|0.089512|0.071192|0.070420|0.064228|0.077964|0.046908|0.042570|0.047042|0.057829|0.054081|0.049826|0.070829|0.074288|0.077618|0.090783|0.057179|0.054659|0.045427|0.045217|0.046924|0.107057|0.145185|0.076935|0.068338|0.077358|0.115210|0.173295|0.212072|0.500000| |3.007070|2.754594|2.804648|0.074267|2.393739|2.320505|2.004971|13.004758|2.084199|2.703430|1.798731|1.729078|1.845651|2.020135|1.847846|2.658625|0.053809|2.286480|2.562581|1.778374|1.572561|4.696235|3.441435|5.098369|5.807802|4.023573|3.145535|2.876399|3.136798|4.013777|4.870806|12.886581|8.855824|17.570914|0.100568|0.077303|0.078387|0.066260|0.078268|0.048011|0.044630|0.049888|0.059980|0.050219|0.046927|0.062931|0.064706|0.071531|0.081995|0.050948|0.049132|0.041521|0.041934|0.043401|0.111837|0.147518|0.077838|0.068848|0.077560|0.114697|0.212209|0.173353|0.300296|0.500000| 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