Version2.1 2020-12-17T09:53:55Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1S(=O)(=O)NC[C@H](c2ccco2)[NH+]3CCC(CC3)C)N4C(=O)CCS4(=O)=O C11998464 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1S(=O)(=O)NC[C@H](c2ccco2)[NH+]3CCC(CC3)C)N4C(=O)CCS4(=O)=O C01[X(C22H30N3O6S2)] 183 C1 563 CC1CC[NH+](CC1)[C@@H](c1ccco1)CNS(=O)(=O)c1cc(ccc1C)N1C(=O)CCS1(=O)=O CC1CC[NH+](CC1)[C@@H](c1ccco1)CNS(=O)(=O)c1cc(ccc1C)N1C(=O)CCS1(=O)=O CC1CC[NH+](CC1)[C@H](CN[S](=O)(=O)c2cc(ccc2C)N3C(=O)CC[S]3(=O)=O)c4occc4 InChIKey=XEQLDHJNJOPXOD-LJQANCHMSA-O InChI=1S/C22H29N3O6S2/c1-16-7-10-24(11-8-16)19(20-4-3-12-31-20)15-23-33(29,30)21-14-18(6-5-17(21)2)25-22(26)9-13-32(25,27)28/h3-6,12,14,16,19,23H,7-11,13,15H2,1-2H3/p+1/t19-/m1/s1 InChI=1/C22H29N3O6S2/c1-16-7-10-24(11-8-16)19(20-4-3-12-31-20)15-23-33(29,30)21-14-18(6-5-17(21)2)25-22(26)9-13-32(25,27)28/h3-6,12,14,16,19,23H,7-11,13,15H2,1-2H3/p+1/t19-/m1/s1/fC22H30N3O6S2/h24H/q+1 Cc1ccc(cc1S(=O)(=O)NC[C@H](c2ccco2)[NH+]3CCC(CC3)C)N4C(=O)CCS4(=O)=O C01[X(C22H30N3O6S2)] 183 C01 563 CC1CC[NH+](CC1)[C@@H](c1ccco1)CNS(=O)(=O)c1cc(ccc1C)N1C(=O)CCS1(=O)=O C[C@@H]1CC[NH](CC1)[C@@H](C1=[CH][CH]=CO1)CN[S@]([O])(=O)[C]1[CH][C]([CH][CH][C]1C)N1C(=O)CCS1(=O)=O C[C]1[CH][CH][C]([CH][C]1[S]([O])(=O)NC[C@@H]([NH]2CC[C@@H](C)CC2)c3occc3)N4C(=O)CC[S]4(=O)=O InChIKey=DYROSZZGUKXPON-LJQANCHMSA-N InChI=1S/C22H30N3O6S2/c1-16-7-10-24(11-8-16)19(20-4-3-12-31-20)15-23-33(29,30)21-14-18(6-5-17(21)2)25-22(26)9-13-32(25,27)28/h3-6,12,14,16,19,24H,7-11,13,15H2,1-2H3,(H,23,29,30)/t19-/m1/s1 InChI=1/C22H30N3O6S2/c1-16-7-10-24(11-8-16)19(20-4-3-12-31-20)15-23-33(29,30)21-14-18(6-5-17(21)2)25-22(26)9-13-32(25,27)28/h3-6,12,14,16,19,24H,7-11,13,15H2,1-2H3,(H,23,29,30)/t19-/m1/s1/f/h23H 4237.0766781193 -2257.7789679 1-A 16590.1657 131 432 563 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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| 13.0828 16.6437 28.4914 36.0668 43.8456 51.9943 61.6798 64.6413 74.8834 80.9821 86.5813 90.2663 135.6254 141.3315 144.1120 158.3783 175.2718 195.2271 201.3355 228.0424 237.1394 247.8370 253.0903 269.0750 278.1813 279.3349 304.4147 313.6880 335.8435 349.6886 367.4887 371.2204 376.7188 389.5732 431.3589 433.0325 455.0464 461.3327 466.8381 483.4149 502.7026 506.5961 514.1911 521.5538 547.8248 569.9293 595.3717 597.5051 608.6748 628.0720 654.6410 655.5529 668.3301 677.0467 687.1979 713.7519 770.4348 775.0561 781.8455 813.6187 831.2133 849.5267 873.1020 874.9159 880.8296 889.1069 939.8085 941.8131 953.5800 966.1958 972.0739 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21.4272 7.2286 10.3962 28.8092 51.0856 47.3054 47.6332 18.4610 155.7048 3.0641 5.8098 55.7820 1.0657 3.0757 3.4595 16.2580 1.2953 31.4759 31.8165 64.1827 2.2357 59.2654 82.9877 26.0373 17.2555 11.3232 64.2029 5.1913 25.4884 94.4798 23.7791 1.1897 2.7993 6.5432 26.6403 5.2288 9.6686 31.1925 5.9302 2.9675 2.4877 18.5987 1.1375 5.2051 29.2305 12.9566 36.1869 60.4493 36.5367 13.8023 13.0715 1.3066 101.3583 7.3176 152.5593 39.2373 193.8673 132.6132 19.5187 163.0381 7.7806 13.5010 6.6532 37.7490 5.9979 1.0343 16.9509 10.8744 3.3079 29.3118 11.4681 50.0368 55.2367 206.8783 235.3002 5.3847 190.7402 2.6194 185.8814 15.8569 24.7273 2.1879 3.1677 2.3657 8.7961 38.0955 2.3698 4.8954 1.0703 1.7150 84.4164 5.9273 10.2971 80.4458 5.0565 3.6076 26.1077 22.4134 21.5050 14.6212 10.1335 1.7244 13.6652 124.5055 68.8346 22.2521 10.6717 2.0961 0.5998 372.0737 18.0035 13.7797 22.0349 12.2257 13.1383 2.3176 4.0203 5.2857 3.6973 23.6195 11.0193 39.7800 0.1737 9.7090 33.8984 14.0572 9.4094 7.0708 0.1615 0.5160 5.3817 8.8744 5.3393 2.0471 1.5376 7.0087 0.8743 0.3199 381.6867 118.2448 0.2748 0.4248 0.0947 0.4244 1.7253 0.5981 2.5950 2.0314 1.6394 0.6595 2.7984 1.8783 0.5467 0.4175 1.4643 0.9197 0.6430 0.3285 0.8903 1.0755 1.4271 0.2783 0.5831 0.9624 0.5722 1.3358 3.8078 0.4611 0.4883 1.7525 1.3263 1.4709 4.8257 3.1464 1.2223 3.8319 0.6704 2.0414 2.5689 6.8530 1.5190 2.7316 1.7528 1.3541 0.7907 3.3945 2.4467 2.4501 2.7557 1.3726 0.7515 2.2401 1.6111 2.4068 3.1581 3.3025 3.8006 11.9933 1.9334 10.6604 15.4123 6.7509 5.1105 1.9147 1.8262 13.0935 0.6446 1.1234 2.8537 4.1001 4.3851 1.5033 1.3419 3.6022 2.2479 3.1830 1.9156 1.0960 1.8099 3.0329 3.4707 0.4262 6.7143 0.1452 2.0974 1.2850 2.6703 12.5423 1.1921 15.3699 3.9339 5.5173 0.2279 10.0310 2.2887 6.8508 2.4688 5.3979 0.9408 6.6739 4.2880 2.8864 17.1098 3.2067 8.4401 0.5775 6.9999 20.7996 11.7276 1.8212 1.1753 1.6734 2.5187 7.3369 15.7826 13.2738 4.5022 11.1229 6.0228 1.2629 3.9667 7.2752 3.0892 0.8675 1.6213 2.9977 4.3626 6.4353 0.8037 10.1604 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3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 6 6 6 6 6 6 6 16 8 8 7 6 6 1 6 6 6 6 8 7 1 6 6 6 6 6 6 7 6 8 6 6 16 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 31.97207 15.99491 15.99491 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 1.00783 1.00783 10674.8693 21616.6283 27458.6499 0.99994 0.01114 -0.00073 -0.01115 0.99968 -0.02267 0.00048 0.02268 0.99974 1 0.00811 0.00401 0.00315 0.16906 0.08349 0.06573 18.82 23.95 40.99 51.89 63.08 74.81 88.74 93.00 107.74 116.52 124.57 129.87 195.13 203.34 207.34 227.87 252.18 280.89 289.68 328.10 341.19 356.58 364.14 387.14 400.24 401.90 437.98 451.33 483.20 503.12 528.73 534.10 542.01 560.51 620.63 623.04 654.71 663.75 671.68 695.53 723.28 728.88 739.81 750.40 788.20 820.00 856.61 859.68 875.75 903.66 941.88 943.19 961.58 974.12 988.72 1026.93 1108.48 1115.13 1124.90 1170.62 1195.93 1222.28 1256.20 1258.81 1267.32 1279.23 1352.17 1355.06 1371.99 1390.14 1398.60 1406.41 1418.18 1475.13 1490.72 1497.08 1509.00 1514.47 1518.76 1534.35 1542.57 1548.05 1588.04 1596.41 1597.11 1599.15 1612.49 1625.88 1650.83 1655.45 1672.26 1678.84 1689.59 1717.83 1740.74 1763.17 1774.32 1776.49 1789.57 1795.55 1828.13 1841.87 1850.05 1865.39 1879.49 1884.41 1904.55 1934.67 1950.60 1968.00 2002.36 2012.15 2035.12 2049.73 2053.49 2059.42 2080.29 2092.20 2095.12 2112.00 2117.86 2130.60 2135.00 2157.28 2200.55 2213.32 2221.04 2231.65 2242.40 2245.93 2258.64 2261.06 2263.12 2297.99 2301.14 2328.62 2337.05 2341.20 2344.03 2348.46 2351.28 2359.31 2361.53 2363.71 2364.88 2385.83 2397.91 2400.95 2443.58 2526.02 2608.15 2613.94 2942.35 4573.58 4613.76 4621.10 4651.23 4655.04 4689.83 4691.70 4696.24 4706.13 4709.53 4717.20 4720.33 4722.15 4727.89 4732.21 4751.87 4778.26 4780.34 4786.38 4820.54 4840.83 4844.54 4878.91 4908.84 4948.35 4960.99 4976.82 5025.30 5123.93 5502.96 0.559608 0.588992 0.589936 0.496349 -2257.219360 -2257.189976 -2257.189032 -2257.282619 3.138923D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE Cc1ccc(cc1S(=O)(=O)NC[C@H](c2ccco2)[NH+]3CCC(CC3)C)N4C(=O)CCS4(=O)=O C11998464 RHF 6-31G(d) (6D,10F) C1 496.157605 |X|Y|Z| 101.693122 69.010026 38.551918 64.677008 26 6 7 8 16 20 3 1 2 |36.858105| |12.606211|36.858105| |7.601693|13.697462|36.858105| |5.016819|7.843682|13.771541|36.858105| |4.408080|6.776174|7.963180|13.781212|36.858105| |4.954565|7.817479|6.914240|7.971384|13.807601|36.858105| |7.404755|13.598700|8.023299|6.913671|7.961282|13.731710|36.858105| |5.955106|6.853413|4.719597|4.214838|4.783897|7.098841|10.771984|388.023441| |4.162176|4.895612|3.850244|3.754876|4.571619|6.820158|7.380611|93.616991|73.516695| |6.296130|5.981046|4.198457|3.600701|3.822213|5.032202|7.162470|95.184630|13.678957|73.516695| |5.448050|5.657420|4.159606|3.700141|4.021397|5.302997|7.069851|82.637374|13.570376|13.862567|53.358707| |4.164315|4.570661|3.718230|3.519708|3.929096|4.959667|5.621523|49.800982|11.248028|8.882114|17.884744|36.858105| |3.179169|3.400635|2.893413|2.818641|3.173437|3.874674|4.097433|37.261236|9.937375|7.315740|10.125991|12.304913|36.858105| |2.842287|3.062904|2.701331|2.682651|3.008432|3.526028|3.589335|29.823954|7.933528|6.017173|7.561710|8.948979|17.610104|0.500000| |2.949084|2.977817|2.535010|2.413690|2.624961|3.117172|3.406269|31.455875|7.920784|6.879652|8.469184|7.540686|12.755451|0.254869|36.858105| |2.534284|2.522947|2.207210|2.110057|2.256569|2.588770|2.785662|24.152378|6.033504|5.502811|6.087063|5.258451|7.370236|0.196929|14.215466|36.858105| |2.434323|2.351866|2.051087|1.935140|2.040143|2.327835|2.545758|22.268912|5.448652|5.366438|5.395855|4.177549|5.145785|0.130988|8.572154|13.233539|36.858105| |2.724408|2.594330|2.210531|2.059420|2.174894|2.529701|2.832956|26.111443|6.285807|6.497222|6.318695|4.495063|5.319628|0.124590|8.759852|8.599277|14.241211|36.858105| |3.135670|3.056960|2.543741|2.372217|2.551737|3.062517|3.469617|34.245663|8.301507|8.077178|8.892912|6.255839|7.801280|0.160241|14.092852|8.624676|8.615910|14.106093|73.516695| |2.926469|3.216196|2.764388|2.765458|3.229136|4.033020|4.037476|37.480957|12.115079|7.288325|8.096036|7.481491|12.529534|0.253555|7.569152|5.267685|4.155438|4.453252|10.998503|53.358707| |3.246724|3.600156|3.009323|2.980726|3.519623|4.609488|4.716484|48.473497|18.323244|8.977847|9.376806|7.418351|9.237257|0.183764|6.486834|4.544945|3.843419|4.350762|10.965186|25.526642|0.500000| |2.455050|2.614398|2.289670|2.284287|2.604803|3.121357|3.137103|28.416907|8.800968|6.101950|5.896665|4.912859|7.472821|0.179129|6.733806|5.291659|4.371113|4.609160|10.439727|17.230440|0.257630|36.858105| |2.254964|2.427949|2.158031|2.185980|2.520170|2.994464|2.920332|25.648284|8.327660|5.635625|4.845412|3.809749|4.907833|0.123539|4.427639|3.732337|3.316316|3.539870|7.523049|10.401446|0.199693|12.494772|36.858105| |2.144269|2.368021|2.157146|2.246403|2.641800|3.077665|2.856462|23.458237|7.630667|5.035580|4.356158|3.529090|4.314301|0.115845|3.654421|3.165165|2.764126|2.866699|5.990971|8.723513|0.163994|7.486779|12.446746|36.858105| |2.447310|2.800430|2.550425|2.710140|3.316076|3.963369|3.505740|28.007875|9.568149|5.663009|5.096209|4.253620|4.946992|0.132528|3.811766|3.187933|2.724484|2.844425|6.136882|10.357862|0.200202|6.531156|7.662195|12.452082|36.858105| |2.706732|3.093135|2.770884|2.897887|3.506193|4.260133|3.893071|31.711883|10.302701|6.136399|6.364372|5.991952|7.631275|0.210772|5.021501|4.014833|3.231937|3.324376|7.458878|17.184890|0.259775|7.720845|6.571774|7.525621|12.514556|36.858105| |1.946512|2.143668|1.981111|2.076437|2.426979|2.763746|2.544617|20.318811|6.463119|4.512084|3.639333|2.830537|3.249031|0.087103|2.872490|2.552319|2.313254|2.415035|4.894959|5.932075|0.120056|4.887713|7.527665|12.471280|7.524071|4.898344|36.858105| |3.314606|4.495885|5.141695|7.796815|13.350535|7.864958|5.158406|26.607581|6.852837|5.469878|4.459379|3.356839|2.875830|0.077868|2.380516|2.081641|1.873366|1.967687|4.052444|4.087038|0.088601|2.475504|2.448159|2.662228|3.368913|3.430427|2.488823|53.358707| |2.859292|3.678433|4.223795|5.932462|7.644246|5.468980|4.035283|22.151339|5.756438|4.781932|3.687030|2.724416|2.414432|0.065411|2.056398|1.823906|1.665784|1.749381|3.544985|3.473413|0.075256|2.181497|2.207667|2.409301|2.944903|2.876278|2.332218|18.607169|36.858105| |2.908266|3.696119|4.318051|5.864015|6.666353|4.974722|3.905658|21.406965|5.443820|4.772885|3.499961|2.512620|2.224220|0.059617|1.931143|1.717356|1.589307|1.680736|3.382498|3.185337|0.069721|2.027626|2.058845|2.205051|2.628072|2.558612|2.159104|11.411102|16.119276|73.516695| |2.365149|2.908330|3.221468|4.164815|5.064634|4.115399|3.193807|18.786099|5.006957|4.086828|3.230349|2.451490|2.247134|0.062035|1.919971|1.725361|1.569708|1.628923|3.271582|3.264274|0.069214|2.089591|2.139910|2.396611|2.902946|2.773893|2.354736|10.865875|12.556183|14.036780|36.858105| |2.333637|2.858124|3.135227|4.008973|4.886265|4.044999|3.154928|18.777151|5.007686|4.009844|3.352163|2.638552|2.426511|0.068496|2.041106|1.842166|1.650778|1.692226|3.405993|3.483107|0.072171|2.204499|2.219311|2.517907|3.100731|3.051658|2.409292|10.324827|7.722583|9.426420|12.434840|36.858105| |2.839425|3.631060|3.895448|5.097445|7.083357|5.884281|4.225185|24.223103|6.496918|4.915332|4.330849|3.498495|3.103381|0.087238|2.503769|2.206001|1.942119|2.001680|4.125203|4.435528|0.092313|2.666623|2.619355|2.954453|3.856713|3.996619|2.702816|15.522784|7.355666|9.106551|7.257767|10.714956|388.023441| |2.730357|3.417931|3.429869|4.158093|5.777172|5.830141|4.207833|26.107096|7.571528|5.190552|4.605257|3.786016|3.517531|0.098437|2.763265|2.398432|2.090460|2.161736|4.517608|5.360049|0.111256|3.175093|3.189039|3.766640|5.332816|5.242417|3.390809|10.203601|5.677559|7.681963|5.789918|7.197689|94.324514|73.516695| |2.912109|3.670044|3.984491|5.045302|6.173164|5.200171|4.083461|23.447574|6.003738|4.768304|4.463684|3.741832|3.232630|0.093322|2.601618|2.316978|2.017168|2.051516|4.208603|4.361913|0.088589|2.602950|2.466999|2.717025|3.452570|3.843358|2.428937|10.252103|5.236142|7.241943|5.033115|7.092354|95.012551|13.813225|73.516695| |17.583731|8.830968|5.864547|4.280606|3.941293|4.531901|6.608840|44.143197|7.527698|11.509795|9.030010|4.833263|3.572940|0.087685|3.374722|2.879554|2.768914|3.120633|6.426922|4.291573|0.096259|2.627891|2.352810|2.205711|2.501984|2.838519|1.971553|4.164535|2.616445|4.633404|2.217632|2.232168|19.466154|4.750009|5.088234|0.500000| |17.611204|8.855628|5.954777|4.306584|3.942606|4.517359|6.520523|42.226764|7.442479|13.064501|6.799949|3.749121|2.992957|0.073604|2.831934|2.433810|2.382472|2.713380|5.510722|3.853767|0.088584|2.423658|2.258673|2.124095|2.390228|2.586526|1.950343|4.152913|2.706512|4.973521|2.250946|2.185265|18.557204|4.550378|4.638555|0.302847|0.500000| |17.616412|8.917393|7.413478|4.821118|3.991175|4.166239|5.538672|31.760644|6.021835|8.304113|5.819627|3.512842|2.763676|0.070280|2.593046|2.286961|2.208172|2.427096|4.836556|3.458389|0.076710|2.170235|2.005417|1.925066|2.177887|2.391421|1.763137|4.201468|2.714359|4.959207|2.257600|2.225722|18.805066|4.427547|4.884046|0.302012|0.301029|0.500000| |7.114836|8.950631|17.742045|8.978642|5.672338|4.975562|5.682453|27.625961|5.710726|6.487726|4.865875|3.219236|2.565431|0.067168|2.304958|2.044028|1.921753|2.059544|4.129886|3.304352|0.072494|2.054345|1.936454|1.927714|2.234130|2.417013|1.783105|5.683267|3.632732|6.737724|2.866181|2.789402|23.509091|5.177624|6.118827|0.152571|0.156124|0.231499|0.500000| |4.104732|5.610756|8.920728|17.749221|8.934073|5.664910|4.975704|24.223961|5.545448|5.337475|4.203152|3.002410|2.478548|0.066618|2.151809|1.914527|1.762590|1.856563|3.742392|3.310949|0.071684|2.050091|1.974675|2.045597|2.433705|2.573558|1.911758|9.720343|6.079690|10.933696|4.326444|4.127461|34.307615|6.733473|8.632965|0.099407|0.100053|0.115041|0.216655|0.500000| |4.047051|5.599213|4.980562|5.669742|8.955545|17.801595|8.913877|48.657399|14.576740|8.489668|6.940271|4.991850|4.154180|0.104616|3.255744|2.676892|2.384255|2.588647|5.630716|6.331651|0.150768|3.533532|3.472958|3.660348|4.986508|5.153270|3.259487|9.846294|5.283579|8.267341|4.232419|4.191630|43.995073|12.761041|9.032757|0.106775|0.106437|0.095755|0.108032|0.124585|0.500000| |5.127133|4.811205|3.629928|3.190531|3.367398|4.226447|5.477817|61.165816|10.874709|13.780580|25.926939|9.007867|6.612293|0.138916|6.650220|4.816304|4.514848|5.627120|14.301077|7.139568|0.164292|4.162800|3.395676|2.964716|3.313823|4.016157|2.505376|3.822967|2.388431|4.083668|2.116129|2.181071|19.388028|5.128127|4.991466|0.180684|0.136079|0.113927|0.089867|0.075695|0.113616|0.500000| |4.047174|4.255808|3.570997|3.331523|3.556050|4.204064|4.769088|38.252640|8.363772|7.554051|12.631166|17.610117|9.004840|0.225290|6.973679|5.423516|4.275617|4.392378|10.044278|7.556562|0.147129|4.100272|3.229062|3.022774|3.522638|4.754605|2.477055|4.174434|2.514775|4.141818|2.279608|2.474706|22.827976|5.937622|6.352903|0.134572|0.098880|0.097863|0.088358|0.080500|0.113362|0.215753|0.500000| |4.141473|4.941619|4.142838|4.097198|4.795717|6.169562|6.404397|48.224757|11.575381|8.219083|12.556040|17.632818|8.732095|0.213867|5.506705|4.205735|3.418207|3.607477|8.371359|9.396033|0.192145|4.494257|3.693095|3.624175|4.650700|6.656747|2.922992|5.544225|3.166929|5.070254|2.827034|3.099115|30.987431|8.405787|8.406107|0.126829|0.101961|0.097932|0.096753|0.095612|0.173560|0.178786|0.305963|0.500000| |2.327489|2.345343|2.093990|2.026998|2.166002|2.439757|2.570136|21.363890|5.389729|4.821333|5.236488|4.695195|6.385804|0.198176|8.823534|17.787621|8.452307|5.855710|10.441391|6.431791|0.110860|4.743230|3.456831|3.055939|3.079167|3.893356|2.467549|2.760094|1.778781|2.959542|1.701480|1.837829|15.555644|4.211937|4.134150|0.072639|0.061574|0.059123|0.054089|0.051575|0.070110|0.110670|0.138805|0.109694|0.500000| |2.186169|2.100521|1.858492|1.757242|1.836945|2.062965|2.238520|19.025228|4.652815|4.652206|4.454459|3.420891|4.040407|0.107105|5.844928|8.447865|17.812965|8.834708|10.440194|4.633629|0.088130|3.627464|2.886824|2.454071|2.394512|2.774199|2.096305|2.314157|1.525983|2.597001|1.446248|1.519220|12.528656|3.344641|3.257526|0.068429|0.059587|0.055897|0.048855|0.044878|0.058442|0.101964|0.098621|0.080441|0.193482|0.500000| |2.683063|2.504664|2.131653|1.970690|2.063619|2.389835|2.698311|24.843539|5.903660|6.519224|5.685641|3.828667|4.259803|0.101136|6.028308|5.814599|8.614216|17.839356|16.470840|5.157826|0.106711|3.947566|3.226795|2.623051|2.586408|2.921253|2.270442|2.535011|1.673090|2.885246|1.552650|1.595605|13.275826|3.562930|3.373522|0.084731|0.075776|0.066606|0.055569|0.049464|0.067525|0.142329|0.103355|0.087997|0.123104|0.195024|0.500000| |2.495632|2.586322|2.237514|2.189548|2.449494|2.932111|3.051645|28.596546|8.422370|6.419509|6.057024|4.753020|6.973731|0.158405|7.728413|5.977265|5.255994|5.867290|13.450052|12.350221|0.222116|17.692741|8.840082|5.480632|4.905226|5.623259|4.071162|3.117293|2.032063|3.402807|1.927200|2.010812|17.120451|4.951750|4.211166|0.075049|0.069177|0.061117|0.056210|0.054559|0.089871|0.125307|0.112419|0.115116|0.138292|0.117484|0.137671|0.500000| |2.247905|2.385601|2.127022|2.134380|2.410691|2.810334|2.797979|24.133371|7.109732|5.234960|5.154230|4.477892|6.892419|0.190314|6.420966|5.635197|4.430195|4.321291|9.143691|12.384122|0.181118|17.605295|8.764055|6.723124|5.759384|7.058124|4.478896|3.163646|2.054060|3.377359|1.995773|2.136722|18.181660|5.358886|4.514950|0.066988|0.061042|0.055978|0.053481|0.053818|0.087054|0.101555|0.109110|0.115039|0.150188|0.104126|0.101255|0.301548|0.500000| |2.395569|2.577386|2.262628|2.276396|2.631162|3.183478|3.137660|28.462456|9.648480|6.353262|5.079693|3.776924|4.572371|0.110692|4.170926|3.444882|3.164594|3.515516|7.558928|9.366764|0.211300|8.886310|17.515378|8.826415|6.846900|5.729577|6.949895|3.431789|2.286644|3.833973|2.182579|2.218244|18.615466|5.629766|4.322900|0.068864|0.067662|0.058647|0.056157|0.056702|0.103235|0.099186|0.087834|0.101609|0.086826|0.076488|0.091501|0.216613|0.173146|0.500000| |2.030652|2.151127|1.929207|1.945549|2.204572|2.562286|2.522581|21.758042|6.695787|4.957141|4.158893|3.229875|4.090464|0.105761|3.954302|3.519066|3.227723|3.393618|6.832810|7.602362|0.145698|8.996339|17.559472|8.786025|5.535463|4.917464|6.806251|2.928929|1.969311|3.291314|1.923841|1.988619|16.295731|4.845090|3.868431|0.058874|0.056765|0.050686|0.048663|0.049319|0.080661|0.082956|0.078568|0.086110|0.091366|0.079744|0.087139|0.215212|0.214088|0.303661|0.500000| |1.988890|2.180311|2.008639|2.093906|2.430181|2.764808|2.576956|20.713324|6.409271|4.484332|3.989353|3.317769|4.134808|0.117031|3.555282|3.195631|2.750606|2.765815|5.649282|7.737325|0.136585|6.834044|8.918227|17.485927|8.912983|6.863493|8.916000|3.363789|2.239451|3.629946|2.260391|2.419597|19.928438|6.235704|4.684645|0.057154|0.054305|0.050086|0.050288|0.053502|0.089151|0.076020|0.081056|0.094311|0.088218|0.068554|0.069633|0.140148|0.200312|0.174092|0.215166|0.500000| |2.647630|3.075294|2.768455|2.945870|3.682486|4.573964|3.970956|32.048582|11.926119|6.394708|5.392280|4.242106|4.607862|0.117510|3.618485|2.981579|2.614050|2.801402|6.093191|9.334785|0.211915|5.700152|6.836177|8.816019|17.543541|8.898088|6.935729|5.016741|3.231827|5.171436|3.101506|3.194871|28.456219|9.849353|6.148541|0.074121|0.072642|0.064742|0.066568|0.072491|0.168946|0.096413|0.096034|0.129648|0.078432|0.063784|0.071977|0.128100|0.132526|0.200180|0.139499|0.173956|0.500000| |2.288677|2.643401|2.476096|2.694689|3.319286|3.792159|3.244655|24.359022|7.847284|4.992824|4.444931|3.725468|4.138022|0.116060|3.254051|2.813051|2.416442|2.483396|5.221640|7.588163|0.146254|4.897639|5.532141|8.769148|17.577909|9.015182|6.775732|4.815185|3.121312|4.849476|3.193912|3.495475|30.393567|11.129422|6.619065|0.064379|0.061660|0.057341|0.060474|0.068237|0.131239|0.080414|0.088644|0.116301|0.077131|0.059920|0.063130|0.107948|0.129096|0.139563|0.123244|0.214735|0.304056|0.500000| |2.433839|2.729259|2.492630|2.605102|3.066698|3.551726|3.291292|26.041271|7.835458|5.255234|5.452724|5.240430|7.015534|0.229484|4.890030|4.160676|3.257241|3.213129|6.944327|12.415739|0.182213|7.110422|5.826750|6.796258|8.793989|17.594405|4.504355|4.157527|2.598992|4.112166|2.562755|2.875725|25.932453|8.168549|6.470967|0.071349|0.064305|0.060730|0.061426|0.065485|0.113886|0.098703|0.124528|0.156468|0.117700|0.078571|0.077600|0.145045|0.215459|0.133610|0.130326|0.202878|0.173477|0.214440|0.500000| |2.998754|3.555498|3.201208|3.411948|4.263757|5.266130|4.594103|34.968767|10.971383|6.462764|6.983780|6.845447|7.189729|0.199838|4.630242|3.712267|3.017658|3.118040|6.981890|12.269877|0.222802|5.613243|4.915958|5.498049|8.860525|17.686204|4.075079|5.637946|3.312179|5.132183|3.139000|3.524172|35.435557|11.862249|8.605737|0.086825|0.078043|0.073303|0.076127|0.082959|0.179654|0.116622|0.148000|0.247238|0.100340|0.072366|0.076774|0.126301|0.144377|0.128208|0.108122|0.140763|0.216365|0.216765|0.301291|0.500000| |1.792575|1.942410|1.797404|1.865900|2.140859|2.411484|2.264467|18.161195|5.592942|4.130279|3.303874|2.551716|2.951293|0.079482|2.707198|2.459293|2.264180|2.349309|4.653374|5.192292|0.103949|4.520489|6.851049|8.787536|5.477657|4.060469|17.561681|2.968449|2.060297|3.426644|2.081077|2.125207|16.692043|5.067353|3.816632|0.050623|0.050091|0.045362|0.045381|0.048018|0.077090|0.064297|0.063006|0.071900|0.066201|0.057612|0.061767|0.108474|0.118369|0.172340|0.202692|0.213490|0.140958|0.139343|0.107869|0.094926|0.500000| |1.856173|2.061413|1.937031|2.059948|2.416269|2.689927|2.427545|18.703857|5.822485|4.138090|3.357362|2.635709|2.957559|0.081056|2.590833|2.330813|2.103953|2.171722|4.367064|5.189252|0.104014|4.051343|5.480393|8.794176|6.851131|4.526248|17.563070|3.460304|2.409713|3.927295|2.495348|2.568393|20.023507|6.343615|4.440860|0.051911|0.051343|0.047068|0.048511|0.053177|0.087962|0.063781|0.064838|0.077000|0.063494|0.053379|0.056714|0.094815|0.107217|0.141200|0.139795|0.213528|0.172188|0.201667|0.118829|0.108603|0.301945|0.500000| |2.038764|2.251752|2.069344|2.164615|2.541772|2.927774|2.694936|21.669049|7.039749|4.856083|3.738461|2.821274|3.145254|0.082278|2.792277|2.448212|2.252064|2.397791|4.888148|5.714371|0.122344|4.529117|6.808795|8.779871|6.806967|4.536944|17.543608|3.519487|2.445137|4.068865|2.432803|2.428553|19.371863|6.043049|4.287592|0.056861|0.057332|0.051043|0.051542|0.055064|0.096775|0.071445|0.068048|0.080976|0.064825|0.056568|0.063433|0.108987|0.110488|0.206277|0.166701|0.173496|0.205756|0.166082|0.110965|0.108953|0.301448|0.301509|0.500000| |2.179078|2.624198|2.942893|3.725092|4.208495|3.445717|2.795588|16.613333|4.355831|3.690892|2.885184|2.174692|2.001454|0.055376|1.737981|1.577779|1.446439|1.496966|2.974792|2.875527|0.060741|1.868209|1.910675|2.117458|2.497433|2.399476|2.097739|8.057737|8.923588|12.724288|17.633071|8.725474|38.096020|7.801773|7.455220|0.056636|0.057802|0.058616|0.074682|0.111710|0.096233|0.053141|0.056894|0.068524|0.043316|0.037255|0.039817|0.048272|0.049831|0.054087|0.048269|0.055920|0.073444|0.075581|0.062390|0.074228|0.052219|0.061670|0.060085|0.500000| |2.252160|2.734729|2.931805|3.641571|4.485389|3.922608|3.064935|18.639604|5.105739|4.071515|3.166244|2.393906|2.237078|0.061463|1.915221|1.717797|1.566476|1.630264|3.276182|3.325070|0.070797|2.152998|2.251588|2.559081|3.092399|2.844029|2.572068|8.766419|9.007106|11.952368|17.576278|8.757917|43.786950|10.303147|7.652012|0.058913|0.060381|0.059172|0.072413|0.101507|0.117161|0.057856|0.061170|0.075987|0.046936|0.040074|0.043246|0.054892|0.056856|0.064081|0.056202|0.066461|0.092887|0.095655|0.072510|0.087763|0.062650|0.076677|0.074476|0.302023|0.500000| |2.270575|2.750939|3.086406|3.939007|4.481090|3.634719|2.938446|17.395338|4.521644|3.757644|3.165984|2.494167|2.276299|0.064704|1.936212|1.765167|1.585720|1.616537|3.226977|3.189995|0.065675|2.029686|2.016289|2.250661|2.713662|2.739069|2.142022|8.737032|6.450390|8.520434|8.717949|17.619473|58.094399|9.728199|12.532812|0.060394|0.058570|0.061062|0.077842|0.117632|0.100753|0.057609|0.066276|0.080685|0.049160|0.040737|0.042370|0.051883|0.055068|0.055788|0.050620|0.060717|0.076811|0.083458|0.072856|0.087398|0.053202|0.062917|0.059683|0.218314|0.173324|0.500000| 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