Version2.0 2020-07-17T19:41:09Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 12-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](c1nnc(n1Cc2ccccc2)SCC(=O)Nc3ccc(cc3)C(=O)N(CC)CC)[NH+](C)C C14139262 RHF 6-31G(d) (6D,7F) CC[C@@H](c1nnc(n1Cc2ccccc2)SCC(=O)Nc3ccc(cc3)C(=O)N(CC)CC)[NH+](C)C C01[X(C27H37N6O2S1)] 213 C1 618 CC[C@@H](c1nnc(n1Cc1ccccc1)SCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)[NH+](C)C CC[C@@H](c1nnc(n1Cc1ccccc1)SCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)[NH+](C)C CC[C@H]([NH+](C)C)c1nnc(SCC(=O)Nc2ccc(cc2)C(=O)N(CC)CC)n1Cc3ccccc3 InChIKey=XTOVEBYBWQFOBU-QHCPKHFHSA-O InChI=1S/C27H36N6O2S/c1-6-23(31(4)5)25-29-30-27(33(25)18-20-12-10-9-11-13-20)36-19-24(34)28-22-16-14-21(15-17-22)26(35)32(7-2)8-3/h9-17,23H,6-8,18-19H2,1-5H3,(H,28,34)/p+1/t23-/m0/s1 InChI=1/C27H36N6O2S/c1-6-23(31(4)5)25-29-30-27(33(25)18-20-12-10-9-11-13-20)36-19-24(34)28-22-16-14-21(15-17-22)26(35)32(7-2)8-3/h9-17,23H,6-8,18-19H2,1-5H3,(H,28,34)/p+1/t23-/m0/s1/fC27H37N6O2S/h28,31H/q+1 CC[C@@H](c1nnc(n1Cc2ccccc2)SCC(=O)Nc3ccc(cc3)C(=O)N(CC)CC)[NH+](C)C C01[X(C27H37N6O2S1)] 213 C01 618 CC[C@@H](c1nnc(n1Cc1ccccc1)SCC(=O)Nc1ccc(cc1)C(=O)N(CC)CC)[NH+](C)C CC[C@@H]([C]1[N][N][C](N1C[C]1[CH][CH][CH][CH][CH]1)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C(=O)N(CC)CC)[NH](C)C CC[C@@H]([C]1[N][N][C](SCC(=O)N[C]2[CH][CH][C]([CH][CH]2)C(=O)N(CC)CC)N1C[C]3[CH][CH][CH][CH][CH]3)[NH](C)C InChIKey=FOHOKOGXAYSBAD-QHCPKHFHSA-N InChI=1S/C27H37N6O2S/c1-6-23(31(4)5)25-29-30-27(33(25)18-20-12-10-9-11-13-20)36-19-24(34)28-22-16-14-21(15-17-22)26(35)32(7-2)8-3/h9-17,23,31H,6-8,18-19H2,1-5H3,(H,28,34)/t23-/m0/s1 InChI=1/C27H37N6O2S/c1-6-23(31(4)5)25-29-30-27(33(25)18-20-12-10-9-11-13-20)36-19-24(34)28-22-16-14-21(15-17-22)26(35)32(7-2)8-3/h9-17,23,31H,6-8,18-19H2,1-5H3,(H,28,34)/t23-/m0/s1/f/h28H 3816.3464770475 -1917.7251382 1-A 41046.8547 136 482 618 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.06668 -20.62169 -20.55805 -15.84973 -15.76355 -15.71057 -15.69208 -15.68499 -15.62224 -11.46038 -11.44949 -11.44479 -11.43933 -11.43710 -11.43069 -11.40957 -11.38575 -11.38060 -11.36881 -11.36075 -11.35278 -11.34931 -11.34744 -11.34504 -11.34315 -11.34202 -11.34006 -11.30745 -11.29932 -11.29605 -11.29112 -11.28973 -11.28948 -11.28386 -11.26292 -11.24248 -9.07629 -6.75916 -6.75746 -6.75539 -1.54552 -1.49157 -1.48789 -1.42834 -1.36759 -1.34145 -1.28323 -1.27491 -1.27081 -1.21747 -1.21250 -1.16949 -1.16511 -1.15334 -1.12898 -1.12168 -1.09576 -1.08125 -1.07841 -1.07627 -1.06399 -1.04535 -1.02965 -0.98973 -0.95175 -0.94388 -0.94137 -0.92716 -0.91627 -0.91441 -0.90825 -0.88266 -0.88022 -0.85517 -0.84726 -0.82879 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2.1564 16.3903 7.7507 2.6082 5.8825 5.1853 6.3857 4.6922 4.5249 1.4148 3.9389 16.0705 2.0146 2.1597 7.2873 15.3393 13.9740 9.7004 6.9893 19.1280 17.0687 8.6942 29.1593 17.0985 31.2464 16.6788 10.5920 15.8085 32.7912 16.9747 13.6935 0.7003 11.1006 3.7438 1.6700 27.9879 5.0955 22.3689 45.0787 10.8286 4.4945 23.8380 265.2852 28.4323 46.5771 90.4525 49.2935 90.7606 177.2090 63.4323 100.1194 91.0948 7.6006 56.0350 90.7267 89.7241 244.6969 37.3343 102.2251 37.3164 76.5783 61.3163 60.5783 37.2162 30.5157 34.5954 43.7077 64.8864 52.0501 13.7698 55.5384 85.6434 98.3617 45.9263 40.0422 29.9915 256.1644 62.1434 93.5323 60.5599 16.6852 60.6399 0.7499 0.7463 0.7373 0.6450 0.7475 0.7125 0.7431 0.7500 0.6895 0.7464 0.7323 0.7466 0.5442 0.7011 0.2637 0.7213 0.7482 0.1788 0.6678 0.6638 0.7410 0.7461 0.7458 0.7096 0.6829 0.7416 0.7145 0.7338 0.7204 0.6058 0.5888 0.1953 0.5331 0.3036 0.4461 0.5892 0.2502 0.6836 0.0882 0.5971 0.3517 0.6347 0.3469 0.6168 0.7233 0.5811 0.3265 0.1451 0.2067 0.6608 0.3978 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0.4741 0.3570 0.7713 0.4810 0.6500 0.3508 0.8435 0.7388 0.5323 0.7064 0.8562 0.8560 0.8543 0.8395 0.7670 0.6594 0.8570 0.5994 0.4796 0.7849 0.5510 0.5548 0.8344 0.6917 0.5867 0.7752 0.6508 0.5049 0.8191 0.8540 0.8262 0.8226 0.5777 0.8559 0.8567 0.8183 0.6905 0.7525 0.8257 0.6769 0.7702 0.7960 0.4619 0.5219 0.6160 0.3517 0.8497 0.5519 0.7755 0.5894 0.2851 0.3967 0.1722 0.1938 0.0559 0.2758 0.2549 0.2934 0.6759 0.6043 0.0518 0.3870 0.8077 0.2586 0.0614 0.6339 0.7609 0.7714 0.7833 0.1021 0.6290 0.8571 0.5617 0.7223 0.5483 0.6597 0.8111 0.7469 0.8033 0.7103 0.8495 0.8183 0.7746 0.2204 0.5121 0.3378 0.3601 0.2222 0.2547 298.150 1.00000 1 2 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 64 65 66 67 68 69 70 71 72 73 6 6 6 1 6 7 7 6 7 6 6 6 6 6 6 6 16 6 6 8 7 6 6 6 6 6 6 6 8 7 6 6 6 6 7 1 6 6 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 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 6925.6767 68338.3470 71950.5754 1.00000 0.00020 0.00215 -0.00019 0.99999 -0.00440 -0.00215 0.00440 0.99999 1 0.01251 0.00127 0.00120 0.26059 0.02641 0.02508 9.99 13.70 28.96 37.22 43.47 55.35 59.98 66.42 74.04 77.32 91.48 107.11 117.64 121.90 134.17 149.30 157.66 186.65 188.84 206.58 227.83 238.04 259.60 271.67 287.89 309.65 321.76 328.38 358.00 370.38 374.45 399.36 417.17 423.44 457.56 483.91 512.64 530.23 541.18 547.35 567.77 577.09 579.79 638.11 655.81 660.01 666.83 706.27 731.19 742.93 748.64 762.52 781.12 817.86 863.25 888.23 926.02 929.85 947.78 975.90 996.00 1046.47 1086.31 1120.39 1128.14 1136.12 1147.50 1159.83 1182.47 1219.14 1224.10 1235.83 1241.90 1250.24 1281.66 1319.46 1338.79 1348.30 1349.98 1367.35 1389.95 1403.59 1411.36 1470.68 1471.85 1471.98 1481.29 1516.28 1526.17 1555.58 1565.73 1571.95 1574.30 1601.64 1602.19 1604.59 1611.28 1623.62 1628.40 1645.71 1656.45 1703.99 1707.39 1723.59 1723.71 1738.62 1742.57 1743.76 1763.98 1768.70 1792.49 1850.93 1863.49 1865.59 1866.52 1878.42 1883.22 1889.48 1895.60 1910.98 1914.74 1927.39 1963.54 1967.72 1972.22 1992.00 2039.15 2061.76 2097.27 2101.43 2111.32 2124.88 2140.89 2145.06 2188.96 2192.27 2196.57 2198.24 2221.03 2247.57 2255.52 2259.87 2262.66 2264.14 2279.76 2288.57 2292.92 2307.58 2322.53 2333.47 2334.34 2343.32 2347.91 2351.45 2353.37 2361.93 2363.26 2366.99 2367.96 2368.72 2374.97 2378.87 2382.61 2395.44 2398.68 2404.77 2432.52 2435.55 2476.60 2524.81 2567.75 2582.66 2601.48 2617.96 2746.36 2832.71 4615.77 4625.42 4630.85 4638.42 4650.62 4682.77 4694.18 4702.33 4704.52 4711.16 4714.92 4715.24 4719.60 4729.02 4737.86 4758.26 4758.57 4769.31 4781.07 4784.70 4787.09 4787.25 4817.44 4818.95 4834.41 4840.87 4844.74 4858.73 4873.58 4878.98 4886.93 4890.81 4894.47 4897.70 4984.73 5229.72 5557.84 0.667921 0.702965 0.703909 0.593959 -1917.057217 -1917.022173 -1917.021229 -1917.131179 3.687741D-04 MUNgauss RevisionA2.0 retrievium 17-Jul-2020 DUDE CC[C@@H](c1nnc(n1Cc2ccccc2)SCC(=O)Nc3ccc(cc3)C(=O)N(CC)CC)[NH+](C)C C14139262 RHF 6-31G(d) (6D,10F) C1 509.269871 |X|Y|Z| 55.714711 33.852370 191.823375 71.255791 22 6 7 16 17 4 1 |36.858105| |12.449778|36.858105| |7.460303|12.389791|36.858105| |6.696936|8.789632|17.637682|0.500000| |6.278834|7.554364|12.636378|0.245707|36.858105| |4.992525|6.018489|7.869926|0.161100|14.902560|53.358707| |4.121688|4.417451|5.328095|0.123907|8.923410|19.089101|53.358707| |4.279769|4.282411|5.263190|0.131230|8.927229|12.178774|20.128876|36.858105| |5.439283|5.420951|7.373142|0.190109|14.021104|11.932937|11.862349|13.938701|53.358707| |5.058177|4.653020|5.915338|0.181819|7.471717|7.207185|7.187523|7.473151|17.658244|36.858105| |4.068978|4.061286|5.417591|0.184552|5.924663|6.034662|5.804073|5.375105|10.413932|12.568689|36.858105| |3.967904|3.946493|4.988306|0.184277|4.723010|4.953869|4.599003|3.971345|7.230884|7.567826|13.730194|36.858105| |3.167198|3.257779|4.015635|0.141021|3.744712|4.174050|3.896868|3.236746|5.452360|5.013322|7.898873|13.711516|36.858105| |2.743389|2.877840|3.586480|0.118654|3.503479|4.056627|3.867970|3.182789|5.113076|4.428853|6.838335|7.936091|13.774255|36.858105| |2.773840|2.918411|3.732451|0.118610|3.915524|4.586051|4.504786|3.781973|5.939087|5.012696|7.910805|6.885015|7.943212|13.711501|36.858105| |3.261208|3.378333|4.465845|0.140806|5.067212|5.677104|5.694519|5.124378|8.470289|7.534885|13.675578|7.946423|6.871300|7.925527|13.773977|36.858105| |3.292797|3.146079|3.617063|0.096045|4.967679|6.737473|9.500730|10.853395|9.455867|5.898519|4.542613|3.449088|2.901715|2.912672|3.488734|4.580477|388.023441| |2.789663|2.744005|3.049354|0.078690|4.018936|6.110979|8.979032|7.060891|6.434488|3.898664|3.275597|2.657102|2.334211|2.376873|2.789827|3.393349|74.598404|36.858105| |2.341852|2.274890|2.481186|0.065554|3.084425|4.503608|5.885493|4.683100|4.875259|3.213576|2.799784|2.334520|2.092577|2.145006|2.490246|2.928140|50.178046|12.497722|36.858105| |2.270340|2.174194|2.372583|0.063905|2.900478|4.073614|5.121919|4.292209|4.696891|3.264662|2.863222|2.391095|2.145223|2.199222|2.551619|2.995720|48.754984|8.027459|15.927946|73.516695| |2.091902|2.054860|2.207890|0.058001|2.674652|3.982021|5.023304|3.736231|4.037980|2.656753|2.368153|2.023935|1.842693|1.892890|2.166113|2.476601|34.276412|7.933832|14.085164|14.908666|53.358707| |1.822849|1.785936|1.899779|0.050421|2.235793|3.271563|3.943415|2.944282|3.337214|2.261335|2.056268|1.792421|1.653909|1.702142|1.923867|2.150830|26.071994|5.034756|7.631263|11.496675|18.328386|36.858105| |1.683904|1.662977|1.751478|0.046275|2.030304|2.999345|3.535620|2.564289|2.956055|1.993307|1.828721|1.615749|1.501869|1.543715|1.726653|1.905273|21.371788|4.016560|5.165284|7.870979|10.858436|13.707517|36.858105| |1.507262|1.486065|1.556558|0.041421|1.773636|2.587312|2.978618|2.175142|2.570280|1.762432|1.635680|1.463500|1.371945|1.410584|1.563238|1.702066|17.872433|3.142700|3.898097|6.384487|7.068652|7.920582|13.790982|36.858105| |1.446434|1.417103|1.486715|0.039918|1.684934|2.420570|2.769009|2.061959|2.465900|1.720965|1.606225|1.442235|1.356668|1.396560|1.544453|1.673646|17.214121|2.900991|3.664613|6.382617|6.167420|6.824068|7.921439|13.732368|36.858105| |1.532667|1.492236|1.576088|0.042537|1.799463|2.561143|2.957963|2.248672|2.678288|1.886956|1.756200|1.565389|1.467261|1.512655|1.683568|1.835905|19.443131|3.232563|4.316080|7.943268|6.979704|7.965569|6.925607|7.992168|13.727478|36.858105| |1.720417|1.671906|1.779426|0.047852|2.069171|2.957574|3.499369|2.687153|3.124502|2.180400|2.002747|1.756863|1.630031|1.680573|1.892923|2.098969|24.236319|4.205881|6.274112|11.598986|10.489730|13.709889|7.930441|6.861995|7.869119|13.768870|36.858105| |1.299770|1.274601|1.331477|0.035916|1.488291|2.123293|2.386745|1.776266|2.162636|1.524007|1.436944|1.305117|1.237395|1.273767|1.395970|1.494908|14.532639|2.362955|2.854981|5.060720|4.543526|4.436468|5.002546|7.472720|12.645376|7.682324|5.049056|36.858105| |1.249320|1.227537|1.288154|0.034928|1.433817|2.033040|2.273686|1.701667|2.087055|1.482372|1.411193|1.285182|1.226013|1.268173|1.389424|1.476896|13.919052|2.218261|2.660485|4.802705|4.108990|3.869376|4.115799|5.471261|8.169527|6.663014|4.544984|15.820601|73.516695| |1.238294|1.213183|1.256568|0.033829|1.394898|1.992287|2.219753|1.640537|2.010472|1.414982|1.331685|1.217563|1.154393|1.182112|1.286089|1.374733|13.194088|2.133370|2.507482|4.398442|3.959273|3.687812|4.284120|6.145326|7.676311|5.271675|3.946289|14.000814|15.095321|53.358707| |1.132131|1.110924|1.148894|0.031046|1.263639|1.795440|1.978582|1.463222|1.813691|1.284881|1.218973|1.123015|1.071279|1.097717|1.187184|1.258404|11.635011|1.842395|2.120790|3.753479|3.257686|2.903172|3.251946|4.242330|5.008636|3.953783|3.112483|7.937062|12.721866|17.709776|36.858105| |1.098836|1.072226|1.106671|0.030044|1.212416|1.708394|1.875249|1.399132|1.747532|1.250147|1.187273|1.098508|1.048820|1.071988|1.154390|1.221324|11.165512|1.733249|1.992918|3.593853|2.986913|2.617267|2.801233|3.461898|4.182841|3.629390|2.887034|6.016300|10.735480|10.334783|12.475203|36.858105| |1.274323|1.242574|1.276359|0.034225|1.417360|2.029908|2.261256|1.664675|2.037387|1.427953|1.331283|1.218211|1.148382|1.167848|1.266616|1.361694|13.319410|2.165988|2.523889|4.378797|4.002596|3.663577|4.328963|5.916880|6.390431|4.675835|3.761959|7.630658|9.483494|17.766202|7.671429|5.839737|36.858105| |1.240622|1.216942|1.244633|0.033224|1.376181|1.985032|2.196609|1.595306|1.955585|1.359912|1.269469|1.165138|1.099835|1.117488|1.208709|1.296537|12.506445|2.046549|2.318309|3.940366|3.691972|3.247896|3.977001|5.150664|4.807522|3.654226|3.151393|5.281551|7.251251|10.353825|5.930194|4.451264|12.473808|36.858105| |4.878717|7.510914|12.501507|0.252237|7.941860|9.479970|6.467497|4.343543|7.165103|4.319218|4.354055|4.088152|3.627639|3.429133|3.577308|4.010627|22.262714|2.795522|2.299050|3.867396|2.845558|1.811774|1.691801|1.508435|1.433434|1.506271|1.688188|1.289285|2.222708|1.657964|1.117536|1.071341|1.232016|1.209393|53.358707| |4.568492|6.757921|9.383495|0.183902|8.008126|11.745004|7.410997|4.587408|7.039278|4.010705|3.876351|3.521222|3.135998|3.034381|3.249313|3.678630|23.030644|2.998322|2.424662|4.008419|3.026399|1.910526|1.793170|1.587827|1.495767|1.564136|1.758396|1.339391|2.299429|1.723894|1.157824|1.104540|1.284029|1.265754|25.601714|0.500000| |4.337846|6.560687|7.472135|0.181775|5.063277|6.366162|4.799355|3.270014|5.192108|3.374977|3.449294|3.462170|3.211005|2.999266|2.987283|3.183363|17.969423|2.308299|1.955873|3.311597|2.461284|1.595209|1.506948|1.359175|1.294301|1.350530|1.494757|1.175380|2.029112|1.521465|1.032156|0.991511|1.132094|1.116499|17.381913|0.258253|36.858105| |3.778081|4.945825|7.634542|0.205517|6.417803|7.759348|5.981816|4.181015|6.752656|4.283745|4.802789|4.450602|4.180968|4.199120|4.486518|4.817110|22.300600|2.774060|2.309868|3.919234|2.847721|1.820738|1.691800|1.512429|1.444968|1.525217|1.708926|1.301665|2.259676|1.663154|1.123568|1.077131|1.224797|1.197702|17.321480|0.259854|7.789076|36.858105| |17.596199|8.875709|5.474826|0.139009|4.736731|5.581465|4.756418|3.544793|5.724215|3.972736|3.321968|3.302781|2.739049|2.397187|2.402543|2.753628|20.343135|2.507374|2.145040|3.695375|2.647627|1.713634|1.597743|1.439155|1.380334|1.453730|1.618643|1.246659|2.126374|1.626607|1.095471|1.064651|1.235368|1.207278|5.542762|0.108340|3.872112|3.210965|0.500000| |17.587741|8.728869|6.683838|0.162129|6.922699|7.631228|6.587428|5.145990|8.739073|5.638119|4.171888|3.838612|3.038317|2.687016|2.792124|3.369890|27.560690|3.229580|2.659392|4.558934|3.192105|2.016413|1.847378|1.638774|1.568480|1.669131|1.892342|1.397956|2.378582|1.808573|1.207266|1.170214|1.371896|1.331567|6.114892|0.122298|3.809911|3.602522|0.302881|0.500000| |17.552971|8.752919|6.762257|0.197385|5.596271|5.861772|5.023218|4.007618|7.172516|5.528745|4.527531|4.655460|3.594211|2.995732|2.958649|3.467627|22.786317|2.639649|2.255377|3.956144|2.723337|1.757396|1.614915|1.454047|1.407288|1.499502|1.678917|1.269414|2.179677|1.642200|1.106680|1.079077|1.236491|1.197859|6.107933|0.112278|4.041094|3.684350|0.302916|0.300067|0.500000| |8.858008|17.558296|8.861693|0.173676|6.891133|8.790152|6.290775|4.192359|6.654953|4.000178|3.482619|3.301055|2.806781|2.557514|2.636519|3.029551|21.860433|2.797301|2.300624|3.847474|2.866051|1.823780|1.712938|1.525028|1.442002|1.507675|1.688511|1.294455|2.206474|1.682601|1.129569|1.085432|1.271131|1.252400|9.506001|0.201385|6.250668|4.566100|0.213873|0.211316|0.172837|0.500000| |8.930049|17.591543|8.842088|0.214652|5.522606|6.295836|4.864507|3.487809|5.838561|3.934964|3.650736|3.746093|3.200582|2.796877|2.753535|3.075217|19.171932|2.381229|2.019623|3.456735|2.507934|1.623038|1.520909|1.371341|1.312301|1.377365|1.529368|1.189194|2.042497|1.544999|1.045142|1.010858|1.160657|1.138852|9.292601|0.161937|7.325367|4.666523|0.217612|0.173445|0.212078|0.301557|0.500000| |6.265271|5.189818|6.033410|0.190695|6.696050|6.494219|6.180242|5.858089|12.460082|17.629643|8.859053|7.319465|4.774402|3.978342|4.179455|5.573191|33.867332|3.392502|2.859087|5.160238|3.285214|2.083032|1.856387|1.654380|1.616755|1.761466|2.013223|1.441393|2.487662|1.835314|1.228672|1.199666|1.368463|1.306671|5.694533|0.106388|3.400962|3.930336|0.132218|0.191249|0.208452|0.118884|0.122065|0.500000| |4.220578|3.793804|4.498252|0.132681|5.670835|6.161082|6.690130|7.234691|12.593324|17.641150|8.857877|5.946895|4.324450|3.979675|4.588395|6.674800|50.752695|4.274434|3.605730|6.738001|3.936451|2.455748|2.125908|1.875478|1.846379|2.052670|2.397433|1.625716|2.812063|2.042517|1.357211|1.324932|1.512813|1.427881|4.796474|0.093648|2.848775|3.535204|0.096680|0.134102|0.125874|0.094303|0.090886|0.305402|0.500000| |4.492497|4.243381|5.009686|0.187109|4.526361|4.734380|4.344799|3.709501|6.761379|7.017402|8.901082|17.687703|8.922194|5.649841|4.956222|5.641791|22.899922|2.511285|2.214986|4.028863|2.629274|1.717537|1.555150|1.412531|1.391622|1.505655|1.683092|1.262430|2.203452|1.611406|1.093038|1.071749|1.190748|1.140407|5.346585|0.093970|3.440271|3.990390|0.103604|0.117144|0.156789|0.096029|0.113665|0.225429|0.154708|0.500000| |2.970686|3.037947|3.576072|0.123866|3.237983|3.679328|3.417233|2.783259|4.591721|4.093084|5.632518|8.910600|17.724073|8.916846|5.644795|4.951773|17.912892|2.074604|1.880084|3.424727|2.278903|1.516750|1.387216|1.275561|1.263287|1.360111|1.498478|1.159489|2.044047|1.478808|1.012601|0.993873|1.082026|1.038276|4.461668|0.078820|3.040889|3.666002|0.072881|0.077774|0.094419|0.072816|0.085284|0.113711|0.100285|0.215780|0.500000| |2.408532|2.535633|3.069167|0.098980|2.969128|3.538952|3.383018|2.722742|4.239504|3.543598|4.934781|5.643097|8.920152|17.727378|8.901008|5.642137|18.002791|2.128528|1.948846|3.550283|2.371917|1.584428|1.447227|1.332130|1.322008|1.426048|1.569996|1.214092|2.157377|1.535952|1.053212|1.029635|1.111411|1.065075|4.120597|0.075199|2.739009|3.689762|0.059524|0.065239|0.072419|0.063447|0.069480|0.090561|0.090618|0.124225|0.214772|0.500000| |2.444602|2.584085|3.232542|0.098874|3.435913|4.208759|4.215806|3.453648|5.123226|4.089286|5.636217|4.958967|5.648942|8.902564|17.724865|8.936859|23.361457|2.725217|2.471091|4.495979|2.954404|1.941517|1.745991|1.585437|1.568990|1.709504|1.915384|1.421006|2.527412|1.774743|1.205772|1.169985|1.275664|1.217042|4.369639|0.083012|2.720889|4.045149|0.059698|0.068756|0.071205|0.066245|0.067935|0.096091|0.107969|0.107594|0.124108|0.214671|0.500000| |3.102955|3.207464|4.168809|0.123170|5.110156|6.054912|6.500511|6.026906|8.902616|6.974565|8.880764|5.644061|4.950427|5.643888|8.941363|17.704372|40.025778|4.051458|3.436009|6.223128|3.872920|2.428468|2.123242|1.875326|1.838412|2.030113|2.355841|1.624921|2.850023|2.019209|1.349144|1.303439|1.465525|1.391609|5.184249|0.101224|2.993119|4.489946|0.073335|0.091500|0.089047|0.082183|0.079819|0.140188|0.188000|0.123910|0.107494|0.124209|0.216201|0.500000| |2.934195|2.861860|3.081894|0.078022|4.045220|6.345974|9.284341|6.648041|6.210940|3.686022|3.038781|2.518098|2.201598|2.205642|2.530829|3.045486|56.308544|17.616775|8.809040|10.978029|9.625389|4.689574|3.943130|3.083983|2.794720|3.033433|3.837233|2.289205|3.773439|2.864151|1.814612|1.703865|2.177359|2.082221|3.818361|0.084686|2.335226|2.694729|0.074036|0.095931|0.075517|0.082709|0.068418|0.092207|0.109610|0.067325|0.054919|0.055064|0.068009|0.097409|0.500000| |2.674859|2.720545|3.086920|0.079106|4.063435|6.431529|9.534682|6.702713|6.212226|3.685045|3.230078|2.622258|2.339847|2.423403|2.879383|3.457707|56.298302|17.621211|8.822368|11.013610|9.613110|4.696029|3.917877|3.074039|2.800458|3.057920|3.877037|2.300634|3.865849|2.824922|1.803058|1.682393|2.084879|1.993196|3.988927|0.088588|2.399978|2.964431|0.066696|0.084241|0.070119|0.077587|0.065924|0.088334|0.108039|0.067978|0.057615|0.060559|0.079421|0.116474|0.302269|0.500000| |2.126495|2.113866|2.263549|0.058728|2.748612|4.205093|5.334758|3.774975|4.046326|2.598027|2.316438|1.986373|1.809628|1.856202|2.117325|2.415048|32.146694|7.784714|9.499341|10.873313|26.048213|9.332882|7.684503|4.938231|4.078469|4.298964|5.743910|3.094223|4.952450|3.764783|2.292470|2.079990|2.829469|2.695680|2.949147|0.064853|1.873142|2.151589|0.055063|0.066172|0.055869|0.060940|0.052522|0.065840|0.076951|0.052758|0.045752|0.047522|0.058887|0.076710|0.212870|0.211240|0.500000| |1.724495|1.716483|1.802194|0.047199|2.092047|3.141377|3.704140|2.617712|3.000875|1.991461|1.822861|1.611399|1.495965|1.534945|1.714591|1.893884|21.117529|4.069169|4.839459|7.084766|10.018109|8.888836|17.692339|8.951368|5.644375|4.977482|5.636276|4.076384|6.117805|5.038794|2.914965|2.509184|3.842431|3.779467|2.386159|0.052082|1.561864|1.742105|0.045535|0.052556|0.045564|0.049568|0.043525|0.051616|0.058321|0.043137|0.038399|0.039952|0.048071|0.058530|0.114714|0.113134|0.236043|0.500000| |1.428004|1.414216|1.473560|0.039141|1.664454|2.435560|2.768886|1.999067|2.383471|1.631286|1.520737|1.370258|1.289416|1.324313|1.458978|1.578564|16.015986|2.779320|3.287636|5.369654|5.750942|5.652620|8.981054|17.749150|8.900633|5.663723|4.949145|6.850282|8.975638|8.847511|4.516369|3.504833|6.434298|6.306807|1.956767|0.042113|1.304648|1.437692|0.038061|0.042906|0.038179|0.040474|0.036400|0.042761|0.047794|0.036825|0.033434|0.034870|0.041115|0.047986|0.076894|0.076522|0.117211|0.217642|0.500000| |1.464915|1.421649|1.501137|0.040800|1.700087|2.392845|2.734191|2.099254|2.537751|1.814842|1.701976|1.526705|1.437814|1.483200|1.643299|1.779233|18.114034|2.884633|3.744066|7.192820|5.649217|5.666151|4.981937|5.678039|8.956055|17.745144|8.963719|7.207880|12.758846|6.789414|3.971024|3.854212|4.286492|3.313101|1.949417|0.041046|1.289406|1.455351|0.038635|0.044115|0.040076|0.039675|0.036611|0.047199|0.055005|0.040813|0.037129|0.038977|0.046409|0.054303|0.074923|0.075771|0.098263|0.107989|0.124480|0.500000| |1.794746|1.732448|1.855397|0.050254|2.166801|3.053656|3.625503|2.860806|3.334003|2.362595|2.165830|1.887135|1.744589|1.799868|2.038147|2.275010|26.893307|4.431152|6.842239|14.946762|9.498642|8.896778|5.643705|4.955049|5.629019|8.937903|17.829490|4.131803|6.958477|4.540449|2.746082|2.626106|3.193702|2.709993|2.373740|0.050113|1.536461|1.773553|0.046636|0.054972|0.049011|0.048188|0.043947|0.060207|0.073401|0.050067|0.044363|0.046507|0.057172|0.071301|0.108756|0.110638|0.143003|0.123913|0.107607|0.216424|0.500000| |1.098802|1.079629|1.111733|0.029982|1.218337|1.734970|1.902785|1.398964|1.738332|1.228032|1.164329|1.075923|1.026508|1.049418|1.131239|1.198057|11.004391|1.743363|1.977827|3.468745|3.037221|2.654705|3.013544|3.842306|4.215297|3.368658|2.764904|5.845894|9.208735|12.555647|17.594273|8.848292|7.400588|6.783235|1.475140|0.031234|1.004756|1.085870|0.029632|0.032492|0.029770|0.030578|0.028260|0.032729|0.035871|0.029156|0.027008|0.027990|0.031860|0.035569|0.048104|0.047507|0.060197|0.077079|0.118142|0.092087|0.068151|0.500000| |1.110561|1.094746|1.137179|0.030767|1.249540|1.775891|1.954516|1.443773|1.791164|1.269023|1.211410|1.116049|1.068986|1.100365|1.191836|1.257770|11.452731|1.811022|2.077880|3.675790|3.185230|2.824058|3.151793|4.069846|4.771424|3.820313|3.026143|7.488480|13.966665|12.527977|17.654523|8.872516|5.698053|4.846656|1.512303|0.031964|1.026222|1.122669|0.029786|0.032816|0.030189|0.030892|0.028645|0.033606|0.037165|0.030077|0.028056|0.029399|0.033778|0.037497|0.049183|0.049680|0.062381|0.078795|0.120355|0.107189|0.074502|0.303644|0.500000| |1.111744|1.079938|1.109406|0.030098|1.214843|1.709873|1.875790|1.401180|1.751936|1.254314|1.185110|1.097769|1.044616|1.062827|1.141845|1.211972|11.181312|1.731532|1.987346|3.587428|2.967548|2.583662|2.752274|3.349369|3.974143|3.503310|2.836637|5.292480|8.818413|9.288172|8.748927|17.545543|6.247503|4.628376|1.456041|0.030630|0.990881|1.070572|0.029999|0.032938|0.030308|0.030383|0.028268|0.033562|0.036966|0.029855|0.027525|0.028304|0.032009|0.035855|0.047624|0.046336|0.057412|0.068772|0.093761|0.102484|0.072016|0.209628|0.172955|0.500000| |1.034308|1.011204|1.042630|0.028349|1.136084|1.598008|1.743125|1.298547|1.631408|1.169601|1.116043|1.037324|0.994149|1.016486|1.090580|1.148061|10.274696|1.582099|1.795852|3.235968|2.667488|2.291833|2.443018|2.943641|3.428237|3.040508|2.496790|4.632239|8.584797|7.559253|8.850072|17.545302|4.559116|3.818563|1.377770|0.028946|0.940597|1.018732|0.027883|0.030479|0.028249|0.028419|0.026568|0.031239|0.034309|0.028129|0.026240|0.027206|0.030734|0.033905|0.043221|0.042860|0.051962|0.061813|0.083686|0.089434|0.063957|0.214361|0.213270|0.302002|0.500000| |1.122151|1.093641|1.133328|0.030854|1.244158|1.746980|1.922824|1.443967|1.803295|1.295902|1.233102|1.138907|1.088176|1.114708|1.203045|1.272347|11.629932|1.794617|2.084382|3.807761|3.099230|2.733058|2.852626|3.493526|4.419364|4.004429|3.110913|6.412984|12.738007|9.272647|8.821972|17.609158|5.100133|3.846447|1.490377|0.031291|1.010601|1.104924|0.030110|0.033219|0.030701|0.030653|0.028619|0.034449|0.038313|0.030800|0.028602|0.029737|0.033927|0.037786|0.048580|0.048286|0.059213|0.069927|0.094879|0.124007|0.079359|0.173464|0.213245|0.300412|0.301204|0.500000| |1.229492|1.193400|1.220791|0.032833|1.348349|1.918737|2.124001|1.571739|1.939583|1.369197|1.277059|1.174524|1.107906|1.123041|1.211929|1.300251|12.547414|2.002042|2.312581|4.069289|3.572425|3.178521|3.574523|4.528685|5.031282|4.065496|3.333376|6.040221|8.327968|12.497185|7.284930|6.548612|17.547213|8.889413|1.599027|0.033888|1.083549|1.166006|0.033213|0.036697|0.033231|0.033829|0.031047|0.036628|0.040322|0.031995|0.029086|0.029724|0.033824|0.038668|0.055999|0.053235|0.069857|0.089341|0.131150|0.108637|0.081208|0.201423|0.145078|0.223721|0.140118|0.151751|0.500000| |1.370849|1.331456|1.368120|0.036607|1.530795|2.196583|2.469766|1.823163|2.212664|1.545728|1.429399|1.300685|1.219125|1.237489|1.347064|1.458999|14.764120|2.433851|2.890152|4.993008|4.661521|4.392509|5.222197|7.148480|7.583420|5.534673|4.481157|7.364314|9.037865|12.464892|5.660566|4.747408|17.659872|8.870001|1.787770|0.038086|1.200519|1.302364|0.036840|0.041244|0.036882|0.037856|0.034384|0.041080|0.045710|0.035323|0.031810|0.032572|0.037579|0.043796|0.068244|0.064295|0.090499|0.124593|0.197935|0.134304|0.103047|0.146303|0.127877|0.141463|0.105468|0.123989|0.305576|0.500000| |1.276543|1.259434|1.292660|0.034392|1.434609|2.084256|2.315203|1.668339|2.032039|1.402446|1.310079|1.198033|1.130989|1.152519|1.251385|1.343518|13.033520|2.168431|2.450783|4.097617|3.985548|3.521367|4.546159|6.016981|5.083592|3.757393|3.296864|5.258349|7.222333|9.275557|5.201847|3.861868|8.762982|17.575459|1.717539|0.036835|1.161997|1.251293|0.034421|0.038083|0.034135|0.036114|0.032680|0.037284|0.040795|0.032479|0.029590|0.030495|0.035080|0.040213|0.061284|0.059250|0.082120|0.123148|0.231837|0.092025|0.077624|0.157593|0.127729|0.107111|0.093616|0.096193|0.173183|0.210050|0.500000| |1.159481|1.139983|1.165418|0.031185|1.280187|1.840780|2.021214|1.467959|1.813063|1.265816|1.189015|1.096637|1.039875|1.057648|1.139949|1.215561|11.422587|1.844171|2.065821|3.535789|3.234344|2.792231|3.324904|4.181258|4.045616|3.178681|2.746510|4.696426|6.832460|9.268430|6.373844|4.670102|8.750100|17.579246|1.546894|0.032969|1.054155|1.127925|0.031393|0.034399|0.031165|0.032547|0.029757|0.033842|0.036805|0.029821|0.027344|0.028101|0.031940|0.036104|0.051900|0.050196|0.065664|0.088553|0.139026|0.082298|0.066832|0.234515|0.144588|0.132657|0.115559|0.107645|0.211140|0.173023|0.302309|0.500000| |1.258213|1.229869|1.249440|0.033281|1.379295|1.990535|2.196770|1.592036|1.954996|1.357536|1.260589|1.159147|1.090684|1.102841|1.189225|1.279083|12.406590|2.025247|2.268588|3.843544|3.583574|3.074584|3.696660|4.467987|4.108397|3.296683|2.945196|4.253681|6.054944|7.570656|4.592230|3.792004|8.852748|17.545649|1.647568|0.035220|1.119820|1.191169|0.034149|0.037559|0.033660|0.035247|0.031962|0.036406|0.039537|0.031640|0.028641|0.029154|0.033116|0.038021|0.057966|0.054431|0.073222|0.099933|0.144871|0.083298|0.071334|0.143168|0.106833|0.113639|0.092337|0.092595|0.215094|0.214819|0.301114|0.302314|0.500000| |4.319620|6.170927|6.895171|0.193855|4.574538|5.467004|4.296589|3.043602|4.943365|3.388813|3.567740|3.769849|3.547375|3.214925|3.083132|3.223316|17.129242|2.160587|1.855252|3.180118|2.324267|1.516891|1.428271|1.295315|1.241907|1.300253|1.434667|1.132144|1.960585|1.465188|0.997001|0.961879|1.088586|1.069990|12.300209|0.180546|17.643653|6.913653|0.107313|0.102515|0.117644|0.149495|0.209521|0.096708|0.079014|0.105819|0.095424|0.081759|0.076864|0.081919|0.060290|0.061771|0.048699|0.040848|0.034493|0.034665|0.041155|0.026933|0.027535|0.026714|0.025381|0.027277|0.029035|0.032024|0.030824|0.028111|0.029798|0.500000| |3.499767|4.837443|5.517929|0.139299|4.251715|5.631388|4.404048|2.966542|4.539772|2.964616|3.084986|3.077227|2.952489|2.848346|2.851236|2.960799|16.684059|2.187706|1.869522|3.156462|2.376065|1.548226|1.471741|1.331354|1.265723|1.315055|1.449165|1.152840|1.993963|1.492833|1.015137|0.972862|1.107431|1.095597|12.375245|0.219352|17.653842|7.421410|0.088692|0.088264|0.091544|0.133981|0.144526|0.081404|0.071046|0.083326|0.077986|0.073723|0.073781|0.078201|0.061146|0.063988|0.050399|0.042471|0.035625|0.034868|0.041206|0.027477|0.028114|0.026940|0.025682|0.027521|0.029399|0.032515|0.031746|0.028803|0.030457|0.299723|0.500000| |4.627144|7.253811|6.712997|0.155565|4.741430|6.173478|4.665112|3.133359|4.879718|3.146087|3.089184|3.083666|2.821403|2.619423|2.619774|2.823201|17.313957|2.256878|1.914255|3.226876|2.424981|1.573647|1.494540|1.348454|1.279905|1.329957|1.469127|1.162804|1.999830|1.512025|1.025217|0.984449|1.130905|1.119202|12.246495|0.225815|17.701511|5.641598|0.119203|0.111060|0.114628|0.211357|0.236512|0.089818|0.074833|0.087108|0.074910|0.066739|0.066711|0.074828|0.064473|0.064644|0.051495|0.043195|0.036058|0.035206|0.041776|0.027796|0.028241|0.027397|0.025940|0.027798|0.030098|0.033329|0.032334|0.029338|0.031303|0.298774|0.300858|0.500000| |3.702611|4.580529|7.141622|0.191227|7.402931|8.953037|7.161197|5.089159|8.150656|4.945244|5.597316|4.725121|4.324812|4.509299|5.245141|5.996447|26.316578|3.206286|2.619322|4.431873|3.180878|2.007677|1.845273|1.636106|1.562819|1.660748|1.879791|1.397570|2.426591|1.774363|1.193195|1.142135|1.303205|1.268809|12.255440|0.222827|5.635712|17.703867|0.086432|0.102146|0.100486|0.118595|0.114585|0.118737|0.113104|0.113399|0.101379|0.107010|0.131341|0.161109|0.084752|0.096513|0.066565|0.052656|0.042928|0.043904|0.054473|0.031920|0.033142|0.031489|0.029917|0.032633|0.034358|0.038629|0.036892|0.033088|0.034958|0.142134|0.148415|0.126080|0.500000| |3.206849|4.112929|5.575635|0.146808|4.960858|6.591360|5.289616|3.588303|5.438092|3.481138|3.840201|3.611853|3.530766|3.655724|3.889427|3.994211|19.893557|2.572936|2.169725|3.659113|2.720879|1.752947|1.645731|1.476718|1.406044|1.473557|1.640257|1.271451|2.209665|1.627610|1.102493|1.053629|1.196130|1.175407|12.320854|0.225415|7.195384|17.654628|0.078217|0.085421|0.086055|0.110618|0.110649|0.089507|0.083017|0.091147|0.088354|0.093035|0.102224|0.106562|0.069576|0.077447|0.057491|0.047292|0.039205|0.039016|0.046936|0.029657|0.030683|0.029025|0.027739|0.029966|0.031582|0.035196|0.034203|0.030829|0.032424|0.170127|0.229218|0.147998|0.300137|0.500000| 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