Version2.1 2020-12-17T11:14:31Z 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 4237.0767494372 -2257.7789679 1-A 16590.1661 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| 13.0829 16.6438 28.4912 36.0668 43.8456 51.9943 61.6798 64.6413 74.8835 80.9822 86.5816 90.2664 135.6257 141.3313 144.1120 158.3784 175.2718 195.2279 201.3355 228.0424 237.1393 247.8370 253.0903 269.0751 278.1813 279.3349 304.4148 313.6880 335.8434 349.6887 367.4890 371.2205 376.7189 389.5735 431.3627 433.0327 455.0468 461.3327 466.8383 483.4150 502.7027 506.5962 514.1912 521.5539 547.8249 569.9294 595.3717 597.5052 608.6749 628.0721 654.6409 655.5530 668.3301 677.0467 687.1980 713.7518 770.4349 775.0561 781.8455 813.6188 831.2133 849.5268 873.1021 874.9159 880.8296 889.1070 939.8086 941.8132 953.5799 966.1958 972.0739 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21.4275 7.2287 10.3962 28.8105 51.0848 47.3051 47.6339 18.4584 155.7071 3.0641 5.8098 55.7826 1.0657 3.0758 3.4595 16.2580 1.2953 31.4759 31.8160 64.1820 2.2356 59.2655 82.9886 26.0371 17.2559 11.3231 64.2034 5.1911 25.4887 94.4798 23.7792 1.1897 2.7992 6.5430 26.6407 5.2287 9.6690 31.1921 5.9302 2.9675 2.4875 18.5987 1.1375 5.2051 29.2307 12.9568 36.1866 60.4493 36.5369 13.8021 13.0715 1.3066 101.3580 7.3171 152.5601 39.2370 193.8690 132.6125 19.5187 163.0381 7.7806 13.5010 6.6532 37.7490 5.9979 1.0344 16.9509 10.8746 3.3079 29.3116 11.4685 50.0380 55.2360 206.8785 235.3028 5.3846 190.7417 2.6194 185.8771 15.8565 24.7273 2.1879 3.1678 2.3656 8.7962 38.0953 2.3699 4.8954 1.0703 1.7151 84.4164 5.9274 10.2972 80.4467 5.0565 3.6074 26.1070 22.4134 21.5051 14.6209 10.1335 1.7245 13.6653 124.5042 68.8356 22.2521 10.6717 2.0961 0.5997 372.0732 18.0035 13.7797 22.0349 12.2257 13.1382 2.3176 4.0202 5.2857 3.6972 23.6193 11.0201 39.7796 0.1737 9.7077 33.8999 14.0570 9.4097 7.0708 0.1615 0.5160 5.3817 8.8744 5.3394 2.0471 1.5376 7.0087 0.8743 0.3199 381.6920 118.2453 0.2748 0.4248 0.0947 0.4243 1.7253 0.5981 2.5950 2.0314 1.6394 0.6595 2.7984 1.8783 0.5468 0.4175 1.4643 0.9196 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 4.8258 3.1464 1.2220 3.8322 0.6704 2.0415 2.5689 6.8529 1.5190 2.7316 1.7528 1.3541 0.7907 3.3946 2.4467 2.4500 2.7557 1.3726 0.7515 2.2401 1.6110 2.4068 3.1581 3.3025 3.8006 11.9932 1.9334 10.6604 15.4124 6.7510 5.1105 1.9147 1.8262 13.0934 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 15.3698 3.9340 5.5173 0.2279 10.0310 2.2887 6.8509 2.4687 5.3980 0.9408 6.6739 4.2880 2.8864 17.1098 3.2067 8.4401 0.5775 6.9999 20.7996 11.7275 1.8212 1.1753 1.6734 2.5187 7.3368 15.7824 13.2741 4.5022 11.1231 6.0227 1.2629 3.9667 7.2751 3.0892 0.8675 1.6213 2.9976 4.3626 6.4353 0.8037 10.1603 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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 10674.8654 21616.6318 27458.6520 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 93.00 107.74 116.52 124.57 129.87 195.14 203.34 207.35 227.87 252.18 280.89 289.68 328.10 341.19 356.58 364.14 387.14 400.24 401.90 437.98 451.33 483.20 503.12 528.73 534.10 542.01 560.51 620.63 623.04 654.71 663.75 671.68 695.53 723.28 728.88 739.81 750.40 788.20 820.00 856.61 859.68 875.75 903.66 941.88 943.19 961.58 974.12 988.72 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 2613.95 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| 101.693134 69.010015 38.551909 64.677002 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|13.807600|36.858105| |7.404755|13.598700|8.023300|6.913671|7.961282|13.731710|36.858105| |5.955107|6.853413|4.719597|4.214838|4.783897|7.098840|10.771984|388.023441| |4.162176|4.895612|3.850244|3.754876|4.571618|6.820158|7.380611|93.616991|73.516695| |6.296129|5.981046|4.198458|3.600701|3.822213|5.032202|7.162470|95.184631|13.678958|73.516695| |5.448052|5.657422|4.159606|3.700141|4.021396|5.302996|7.069852|82.637370|13.570374|13.862566|53.358707| |4.164315|4.570661|3.718229|3.519707|3.929095|4.959666|5.621523|49.800996|11.248033|8.882114|17.884741|36.858105| |3.179169|3.400636|2.893413|2.818641|3.173437|3.874675|4.097434|37.261256|9.937385|7.315742|10.125989|12.304912|36.858105| |2.842286|3.062904|2.701331|2.682651|3.008432|3.526029|3.589336|29.823965|7.933534|6.017174|7.561709|8.948979|17.610103|0.500000| |2.949084|2.977817|2.535010|2.413689|2.624961|3.117173|3.406270|31.455891|7.920791|6.879654|8.469184|7.540687|12.755452|0.254869|36.858105| |2.534284|2.522947|2.207210|2.110057|2.256568|2.588770|2.785662|24.152387|6.033509|5.502813|6.087063|5.258451|7.370235|0.196929|14.215466|36.858105| |2.434323|2.351866|2.051087|1.935139|2.040143|2.327835|2.545759|22.268922|5.448656|5.366440|5.395856|4.177550|5.145785|0.130988|8.572154|13.233539|36.858105| |2.724409|2.594331|2.210531|2.059420|2.174895|2.529702|2.832957|26.111461|6.285812|6.497226|6.318697|4.495064|5.319628|0.124590|8.759851|8.599277|14.241212|36.858105| |3.135671|3.056961|2.543742|2.372217|2.551737|3.062518|3.469618|34.245691|8.301517|8.077184|8.892916|6.255842|7.801282|0.160241|14.092851|8.624676|8.615910|14.106092|73.516695| |2.926470|3.216197|2.764388|2.765458|3.229137|4.033021|4.037478|37.480982|12.115098|7.288328|8.096033|7.481489|12.529534|0.253555|7.569154|5.267685|4.155438|4.453252|10.998507|53.358707| |3.246725|3.600158|3.009324|2.980727|3.519625|4.609491|4.716487|48.473543|18.323291|8.977852|9.376802|7.418349|9.237256|0.183764|6.486834|4.544945|3.843419|4.350763|10.965188|25.526643|0.500000| |2.455051|2.614399|2.289670|2.284288|2.604804|3.121358|3.137105|28.416926|8.800979|6.101955|5.896665|4.912859|7.472822|0.179129|6.733809|5.291661|4.371115|4.609162|10.439733|17.230441|0.257630|36.858105| |2.254964|2.427950|2.158032|2.185980|2.520171|2.994465|2.920333|25.648299|8.327668|5.635629|4.845411|3.809749|4.907833|0.123539|4.427640|3.732338|3.316317|3.539872|7.523052|10.401446|0.199693|12.494772|36.858105| |2.144270|2.368021|2.157146|2.246403|2.641801|3.077666|2.856463|23.458244|7.630672|5.035582|4.356157|3.529089|4.314301|0.115845|3.654422|3.165165|2.764126|2.866699|5.990973|8.723513|0.163994|7.486779|12.446746|36.858105| |2.447310|2.800430|2.550425|2.710141|3.316077|3.963370|3.505740|28.007879|9.568154|5.663010|5.096207|4.253619|4.946992|0.132528|3.811767|3.187933|2.724484|2.844426|6.136884|10.357863|0.200202|6.531156|7.662195|12.452082|36.858105| |2.706732|3.093135|2.770884|2.897886|3.506192|4.260133|3.893072|31.711888|10.302708|6.136400|6.364368|5.991949|7.631274|0.210772|5.021501|4.014833|3.231938|3.324377|7.458880|17.184890|0.259775|7.720845|6.571774|7.525621|12.514556|36.858105| |1.946513|2.143668|1.981112|2.076437|2.426979|2.763747|2.544618|20.318816|6.463121|4.512086|3.639332|2.830537|3.249031|0.087103|2.872491|2.552319|2.313255|2.415036|4.894960|5.932075|0.120056|4.887713|7.527664|12.471280|7.524071|4.898344|36.858105| |3.314606|4.495885|5.141695|7.796815|13.350535|7.864957|5.158406|26.607578|6.852836|5.469878|4.459377|3.356838|2.875829|0.077868|2.380516|2.081641|1.873366|1.967687|4.052444|4.087038|0.088601|2.475504|2.448159|2.662227|3.368913|3.430426|2.488823|53.358707| |2.859292|3.678434|4.223795|5.932462|7.644247|5.468981|4.035284|22.151343|5.756439|4.781934|3.687030|2.724416|2.414432|0.065411|2.056398|1.823905|1.665784|1.749381|3.544986|3.473413|0.075256|2.181497|2.207668|2.409301|2.944903|2.876278|2.332219|18.607166|36.858105| |2.908267|3.696120|4.318052|5.864016|6.666355|4.974725|3.905659|21.406975|5.443823|4.772888|3.499961|2.512620|2.224220|0.059617|1.931144|1.717356|1.589307|1.680737|3.382500|3.185338|0.069722|2.027627|2.058846|2.205052|2.628073|2.558613|2.159106|11.411101|16.119277|73.516695| |2.365149|2.908330|3.221468|4.164814|5.064634|4.115399|3.193807|18.786101|5.006957|4.086829|3.230348|2.451489|2.247133|0.062035|1.919970|1.725361|1.569707|1.628923|3.271583|3.264274|0.069214|2.089591|2.139910|2.396611|2.902946|2.773893|2.354737|10.865873|12.556183|14.036780|36.858105| |2.333637|2.858124|3.135226|4.008973|4.886264|4.044998|3.154927|18.777148|5.007686|4.009844|3.352161|2.638550|2.426509|0.068496|2.041105|1.842165|1.650777|1.692226|3.405992|3.483106|0.072171|2.204498|2.219311|2.517907|3.100730|3.051657|2.409292|10.324827|7.722583|9.426419|12.434840|36.858105| |2.839424|3.631059|3.895447|5.097445|7.083356|5.884280|4.225184|24.223094|6.496916|4.915331|4.330846|3.498492|3.103379|0.087238|2.503768|2.206000|1.942118|2.001679|4.125202|4.435526|0.092313|2.666622|2.619355|2.954452|3.856711|3.996616|2.702816|15.522785|7.355666|9.106551|7.257766|10.714956|388.023441| |2.730357|3.417931|3.429869|4.158093|5.777172|5.830141|4.207833|26.107090|7.571526|5.190552|4.605255|3.786014|3.517529|0.098437|2.763264|2.398431|2.090460|2.161736|4.517608|5.360047|0.111256|3.175093|3.189038|3.766639|5.332813|5.242413|3.390809|10.203600|5.677559|7.681964|5.789917|7.197690|94.324509|73.516695| |2.912107|3.670041|3.984488|5.045300|6.173160|5.200166|4.083457|23.447554|6.003733|4.768301|4.463678|3.741826|3.232626|0.093322|2.601615|2.316976|2.017167|2.051514|4.208600|4.361908|0.088589|2.602948|2.466998|2.717023|3.452567|3.843354|2.428936|10.252102|5.236141|7.241942|5.033115|7.092355|95.012551|13.813225|73.516695| |17.583733|8.830968|5.864546|4.280606|3.941293|4.531900|6.608840|44.143211|7.527699|11.509798|9.030016|4.833264|3.572940|0.087685|3.374722|2.879554|2.768914|3.120634|6.426924|4.291574|0.096259|2.627891|2.352811|2.205712|2.501984|2.838519|1.971554|4.164534|2.616445|4.633405|2.217631|2.232167|19.466146|4.750008|5.088230|0.500000| |17.611203|8.855628|5.954778|4.306585|3.942607|4.517360|6.520523|42.226759|7.442479|13.064498|6.799949|3.749121|2.992957|0.073604|2.831934|2.433810|2.382472|2.713381|5.510723|3.853768|0.088584|2.423659|2.258674|2.124096|2.390228|2.586526|1.950343|4.152914|2.706513|4.973524|2.250946|2.185265|18.557202|4.550378|4.638552|0.302847|0.500000| |17.616412|8.917393|7.413478|4.821118|3.991175|4.166239|5.538672|31.760647|6.021835|8.304112|5.819629|3.512842|2.763676|0.070280|2.593046|2.286961|2.208172|2.427097|4.836558|3.458390|0.076710|2.170235|2.005418|1.925066|2.177887|2.391421|1.763138|4.201468|2.714359|4.959208|2.257600|2.225721|18.805063|4.427546|4.884043|0.302012|0.301029|0.500000| |7.114836|8.950631|17.742044|8.978642|5.672338|4.975562|5.682453|27.625962|5.710726|6.487727|4.865875|3.219236|2.565431|0.067168|2.304957|2.044028|1.921753|2.059544|4.129887|3.304353|0.072494|2.054345|1.936455|1.927714|2.234130|2.417013|1.783105|5.683267|3.632732|6.737725|2.866181|2.789402|23.509087|5.177624|6.118824|0.152571|0.156124|0.231499|0.500000| |4.104732|5.610757|8.920728|17.749221|8.934073|5.664910|4.975704|24.223960|5.545448|5.337476|4.203151|3.002409|2.478547|0.066618|2.151809|1.914527|1.762590|1.856563|3.742393|3.310950|0.071684|2.050091|1.974675|2.045597|2.433705|2.573558|1.911758|9.720344|6.079689|10.933693|4.326443|4.127460|34.307613|6.733473|8.632962|0.099407|0.100053|0.115041|0.216655|0.500000| |4.047051|5.599213|4.980562|5.669742|8.955544|17.801595|8.913877|48.657396|14.576738|8.489669|6.940269|4.991849|4.154181|0.104616|3.255745|2.676892|2.384255|2.588648|5.630718|6.331655|0.150768|3.533534|3.472959|3.660349|4.986510|5.153271|3.259488|9.846292|5.283581|8.267345|4.232420|4.191631|43.995062|12.761039|9.032751|0.106775|0.106437|0.095755|0.108032|0.124585|0.500000| |5.127129|4.811202|3.629926|3.190529|3.367397|4.226446|5.477814|61.165831|10.874719|13.780577|25.926939|9.007871|6.612299|0.138916|6.650228|4.816308|4.514852|5.627128|14.301109|7.139575|0.164292|4.162805|3.395679|2.964718|3.313824|4.016158|2.505377|3.822965|2.388430|4.083669|2.116128|2.181070|19.388017|5.128126|4.991460|0.180684|0.136079|0.113927|0.089867|0.075695|0.113616|0.500000| |4.047173|4.255806|3.570995|3.331521|3.556047|4.204062|4.769087|38.252637|8.363774|7.554049|12.631165|17.610116|9.004841|0.225290|6.973681|5.423517|4.275618|4.392379|10.044281|7.556561|0.147129|4.100273|3.229062|3.022774|3.522637|4.754603|2.477055|4.174431|2.514774|4.141816|2.279607|2.474704|22.827952|5.937618|6.352891|0.134572|0.098880|0.097863|0.088358|0.080500|0.113362|0.215753|0.500000| |4.141474|4.941619|4.142838|4.097196|4.795714|6.169560|6.404398|48.224758|11.575381|8.219083|12.556037|17.632819|8.732095|0.213867|5.506706|4.205735|3.418208|3.607478|8.371362|9.396029|0.192145|4.494256|3.693094|3.624173|4.650697|6.656741|2.922991|5.544221|3.166928|5.070254|2.827032|3.099112|30.987394|8.405780|8.406091|0.126829|0.101961|0.097932|0.096753|0.095612|0.173560|0.178786|0.305963|0.500000| |2.327488|2.345343|2.093989|2.026997|2.166001|2.439757|2.570136|21.363896|5.389732|4.821334|5.236488|4.695195|6.385803|0.198175|8.823535|17.787621|8.452306|5.855710|10.441391|6.431791|0.110860|4.743230|3.456831|3.055939|3.079167|3.893355|2.467549|2.760093|1.778781|2.959542|1.701479|1.837828|15.555633|4.211935|4.134145|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|19.025235|4.652818|4.652207|4.454459|3.420891|4.040407|0.107105|5.844928|8.447865|17.812964|8.834708|10.440194|4.633630|0.088130|3.627466|2.886825|2.454072|2.394512|2.774200|2.096306|2.314156|1.525983|2.597001|1.446247|1.519219|12.528651|3.344640|3.257523|0.068429|0.059587|0.055897|0.048855|0.044878|0.058442|0.101965|0.098621|0.080441|0.193482|0.500000| |2.683064|2.504665|2.131654|1.970690|2.063620|2.389836|2.698312|24.843557|5.903665|6.519229|5.685643|3.828668|4.259803|0.101136|6.028308|5.814599|8.614215|17.839356|16.470839|5.157827|0.106711|3.947567|3.226796|2.623052|2.586408|2.921254|2.270442|2.535011|1.673091|2.885247|1.552650|1.595605|13.275823|3.562929|3.373520|0.084731|0.075777|0.066606|0.055569|0.049464|0.067525|0.142329|0.103355|0.087997|0.123104|0.195024|0.500000| |2.495633|2.586323|2.237514|2.189548|2.449494|2.932112|3.051647|28.596568|8.422381|6.419514|6.057025|4.753021|6.973732|0.158405|7.728418|5.977268|5.255998|5.867293|13.450063|12.350221|0.222116|17.692741|8.840082|5.480632|4.905226|5.623259|4.071162|3.117293|2.032064|3.402808|1.927200|2.010811|17.120446|4.951749|4.211163|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|2.127023|2.134380|2.410691|2.810335|2.797980|24.133384|7.109739|5.234963|5.154230|4.477892|6.892420|0.190314|6.420969|5.635199|4.430197|4.321293|9.143695|12.384122|0.181118|17.605295|8.764055|6.723124|5.759384|7.058125|4.478896|3.163646|2.054060|3.377360|1.995773|2.136721|18.181651|5.358884|4.514946|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| |2.395570|2.577387|2.262629|2.276397|2.631163|3.183479|3.137662|28.462474|9.648490|6.353267|5.079692|3.776924|4.572371|0.110692|4.170926|3.444883|3.164596|3.515518|7.558931|9.366765|0.211300|8.886310|17.515377|8.826415|6.846900|5.729577|6.949895|3.431790|2.286645|3.833976|2.182580|2.218245|18.615464|5.629766|4.322898|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|2.151128|1.929208|1.945550|2.204573|2.562287|2.522582|21.758053|6.695792|4.957145|4.158893|3.229875|4.090464|0.105761|3.954303|3.519067|3.227725|3.393619|6.832813|7.602363|0.145698|8.996339|17.559472|8.786025|5.535463|4.917463|6.806250|2.928929|1.969311|3.291316|1.923841|1.988619|16.295727|4.845089|3.868428|0.058874|0.056765|0.050686|0.048663|0.049319|0.080661|0.082956|0.078568|0.086110|0.091366|0.079745|0.087139|0.215212|0.214088|0.303661|0.500000| |1.988890|2.180311|2.008639|2.093906|2.430181|2.764808|2.576956|20.713329|6.409275|4.484333|3.989352|3.317768|4.134808|0.117031|3.555283|3.195632|2.750607|2.765816|5.649283|7.737324|0.136585|6.834044|8.918227|17.485927|8.912983|6.863492|8.916000|3.363789|2.239451|3.629947|2.260391|2.419596|19.928427|6.235701|4.684642|0.057154|0.054305|0.050086|0.050288|0.053502|0.089151|0.076021|0.081056|0.094311|0.088218|0.068554|0.069633|0.140148|0.200312|0.174092|0.215166|0.500000| |2.647631|3.075295|2.768455|2.945871|3.682487|4.573966|3.970957|32.048586|11.926122|6.394710|5.392277|4.242104|4.607861|0.117510|3.618485|2.981579|2.614051|2.801403|6.093192|9.334786|0.211915|5.700152|6.836176|8.816019|17.543541|8.898088|6.935729|5.016742|3.231829|5.171440|3.101507|3.194871|28.456217|9.849352|6.148539|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|24.359021|7.847286|4.992824|4.444929|3.725466|4.138022|0.116060|3.254051|2.813052|2.416442|2.483396|5.221640|7.588164|0.146254|4.897639|5.532141|8.769148|17.577909|9.015182|6.775732|4.815184|3.121311|4.849476|3.193911|3.495474|30.393547|11.129414|6.619060|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|3.066697|3.551726|3.291293|26.041276|7.835463|5.255235|5.452722|5.240428|7.015534|0.229484|4.890031|4.160676|3.257242|3.213129|6.944329|12.415739|0.182213|7.110423|5.826750|6.796258|8.793988|17.594405|4.504355|4.157525|2.598991|4.112165|2.562753|2.875723|25.932427|8.168542|6.470957|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|3.201207|3.411947|4.263755|5.266129|4.594103|34.968764|10.971387|6.462764|6.983774|6.845442|7.189728|0.199838|4.630242|3.712267|3.017658|3.118040|6.981891|12.269877|0.222802|5.613243|4.915958|5.498049|8.860525|17.686204|4.075080|5.637943|3.312179|5.132184|3.138999|3.524170|35.435524|11.862241|8.605724|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|1.942411|1.797405|1.865900|2.140860|2.411485|2.264468|18.161200|5.592944|4.130281|3.303873|2.551716|2.951293|0.079482|2.707198|2.459293|2.264180|2.349309|4.653375|5.192292|0.103949|4.520489|6.851049|8.787536|5.477657|4.060469|17.561680|2.968449|2.060298|3.426646|2.081077|2.125207|16.692040|5.067352|3.816631|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|2.061414|1.937032|2.059949|2.416269|2.689928|2.427545|18.703860|5.822486|4.138092|3.357361|2.635708|2.957559|0.081056|2.590833|2.330813|2.103953|2.171723|4.367065|5.189252|0.104014|4.051343|5.480393|8.794176|6.851131|4.526248|17.563070|3.460304|2.409714|3.927297|2.495348|2.568393|20.023503|6.343614|4.440858|0.051911|0.051343|0.047068|0.048511|0.053177|0.087962|0.063781|0.064838|0.077000|0.063494|0.053380|0.056714|0.094815|0.107217|0.141200|0.139794|0.213528|0.172188|0.201667|0.118829|0.108603|0.301945|0.500000| |2.038764|2.251753|2.069345|2.164616|2.541773|2.927775|2.694936|21.669055|7.039752|4.856085|3.738460|2.821273|3.145254|0.082278|2.792277|2.448213|2.252065|2.397791|4.888149|5.714371|0.122344|4.529118|6.808795|8.779871|6.806967|4.536944|17.543608|3.519488|2.445139|4.068868|2.432804|2.428553|19.371864|6.043049|4.287591|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|4.208496|3.445717|2.795588|16.613335|4.355831|3.690893|2.885184|2.174692|2.001453|0.055376|1.737981|1.577778|1.446439|1.496966|2.974792|2.875527|0.060741|1.868209|1.910675|2.117458|2.497433|2.399475|2.097740|8.057737|8.923588|12.724286|17.633071|8.725474|38.096022|7.801773|7.455221|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| |2.252161|2.734730|2.931805|3.641571|4.485388|3.922608|3.064935|18.639605|5.105739|4.071517|3.166244|2.393906|2.237078|0.061463|1.915221|1.717797|1.566476|1.630265|3.276182|3.325070|0.070797|2.152998|2.251589|2.559081|3.092399|2.844028|2.572069|8.766416|9.007107|11.952371|17.576279|8.757917|43.786937|10.303143|7.652011|0.058913|0.060381|0.059172|0.072413|0.101507|0.117161|0.057856|0.061170|0.075986|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| |2.270574|2.750939|3.086405|3.939006|4.481089|3.634718|2.938446|17.395333|4.521643|3.757644|3.165982|2.494165|2.276298|0.064704|1.936211|1.765166|1.585719|1.616536|3.226976|3.189994|0.065675|2.029686|2.016288|2.250660|2.713661|2.739067|2.142022|8.737031|6.450388|8.520432|8.717949|17.619473|58.094400|9.728200|12.532815|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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