Version2.1 2021-01-14T20:36:01Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 26-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc2c(c1)c(c[nH]2)CCNC(=O)CS[C@@H]3NN[C@@H](N3C[C@@H]4CCCO4)[NH+]5CCCCC5 C39470425 RHF 6-31G(d) (6D,7F) c1ccc2c(c1)c(c[nH]2)CCNC(=O)CS[C@@H]3NN[C@@H](N3C[C@@H]4CCCO4)[NH+]5CCCCC5 C01[X(C24H37N6O2S1)] 204 C1 573 O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]1CCCO1)[NH+]1CCCCC1)NCCc1c[nH]c2c1cccc2 O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]1CCCO1)[NH+]1CCCCC1)NCCc1c[nH]c2c1cccc2 O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]2CCCO2)[NH+]3CCCCC3)NCCc4c[nH]c5ccccc45 InChIKey=RXHYMQHRRSDDCD-WUMKDDEVSA-O InChI=1S/C24H36N6O2S/c31-22(25-11-10-18-15-26-21-9-3-2-8-20(18)21)17-33-24-28-27-23(29-12-4-1-5-13-29)30(24)16-19-7-6-14-32-19/h2-3,8-9,15,19,23-24,26-28H,1,4-7,10-14,16-17H2,(H,25,31)/p+1/t19-,23+,24+/m0/s1 InChI=1/C24H36N6O2S/c31-22(25-11-10-18-15-26-21-9-3-2-8-20(18)21)17-33-24-28-27-23(29-12-4-1-5-13-29)30(24)16-19-7-6-14-32-19/h2-3,8-9,15,19,23-24,26-28H,1,4-7,10-14,16-17H2,(H,25,31)/p+1/t19-,23+,24+/m0/s1/fC24H37N6O2S/h25,29H/q+1 c1ccc2c(c1)c(c[nH]2)CCNC(=O)CS[C@@H]3NN[C@@H](N3C[C@@H]4CCCO4)[NH+]5CCCCC5 C01[X(C24H37N6O2S1)] 204 C01 573 O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]1CCCO1)[NH+]1CCCCC1)NCCc1c[nH]c2c1cccc2 O=[C]([NH]CC[C]1=CN[C]2[C]1[CH][CH][CH][CH]2)CS[C@@H]1NN[C@@H](N1C[C@@H]1CCCO1)[NH]1CCCCC1 O=C(CS[C@@H]1NN[C@@H](N1C[C@@H]2CCCO2)[NH]3CCCCC3)NCCC4=CN[C]5[CH][CH][CH][CH][C]45 InChIKey=OKIRUTLKKGMWRM-WUMKDDEVSA-N InChI=1S/C24H37N6O2S/c31-22(25-11-10-18-15-26-21-9-3-2-8-20(18)21)17-33-24-28-27-23(29-12-4-1-5-13-29)30(24)16-19-7-6-14-32-19/h2-3,8-9,15,19,23-24,26-29H,1,4-7,10-14,16-17H2,(H,25,31)/t19-,23+,24+/m0/s1 InChI=1/C24H37N6O2S/c31-22(25-11-10-18-15-26-21-9-3-2-8-20(18)21)17-33-24-28-27-23(29-12-4-1-5-13-29)30(24)16-19-7-6-14-32-19/h2-3,8-9,15,19,23-24,26-29H,1,4-7,10-14,16-17H2,(H,25,31)/t19-,23+,24+/m0/s1/f/h25H 3832.4948794276 -1804.089499 1-A 18711.9791 127 446 573 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.05050 -20.69147 -20.62605 -15.80245 -15.72230 -15.70711 -15.70431 -15.67843 -15.66734 -11.47491 -11.45059 -11.44392 -11.40749 -11.39546 -11.39455 -11.38481 -11.37930 -11.37373 -11.35197 -11.34616 -11.34378 -11.33886 -11.33183 -11.33011 -11.32658 -11.32641 -11.31194 -11.29611 -11.29202 -11.28929 -11.28864 -11.28770 -11.28509 -9.06150 -6.74441 -6.74260 -6.74090 -1.51621 -1.50457 -1.49167 -1.44019 -1.36635 -1.34211 -1.33116 -1.24239 -1.20268 -1.19908 -1.17500 -1.17135 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.06507 0.06751 0.08141 0.09043 0.09423 0.10641 0.11096 0.11641 0.12366 0.13326 0.13790 0.14069 0.14634 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0.2908 0.3825 0.6949 0.7933 0.8565 0.7740 0.7371 0.7098 0.6143 0.8309 0.2285 0.4931 0.4337 0.3539 0.4411 0.2453 0.4069 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 6 6 6 6 6 6 6 6 7 1 6 6 7 6 8 6 16 6 1 7 7 6 1 7 6 6 1 6 6 6 8 7 1 6 6 6 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 31.97207 12.00000 1.00783 14.00307 14.00307 12.00000 1.00783 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 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 9924.3567 26966.9072 30290.3893 0.99994 -0.00801 -0.00740 0.00791 0.99988 -0.01337 0.00751 0.01331 0.99988 1 0.00873 0.00321 0.00286 0.18185 0.06692 0.05958 18.28 20.38 23.42 28.49 35.29 67.68 79.48 85.29 99.18 102.48 112.89 114.90 148.07 162.78 196.70 235.27 235.41 253.05 262.33 303.88 345.26 351.17 366.49 371.65 382.65 390.32 415.70 435.19 458.05 488.11 512.22 546.23 553.50 612.09 628.56 670.47 681.89 687.94 702.03 707.41 715.85 726.42 785.79 805.42 846.95 893.01 913.48 922.67 932.09 976.45 1003.71 1025.92 1071.92 1094.67 1125.18 1147.65 1153.09 1179.66 1210.86 1219.93 1224.98 1236.61 1260.37 1270.45 1277.50 1306.10 1328.76 1341.15 1370.77 1378.48 1381.85 1386.18 1388.78 1395.68 1418.29 1436.28 1459.76 1489.82 1514.12 1516.64 1525.35 1563.69 1576.49 1580.85 1586.23 1599.21 1603.85 1609.53 1623.49 1627.62 1662.09 1671.56 1680.44 1698.36 1700.58 1709.41 1724.59 1742.00 1746.26 1781.90 1787.06 1794.06 1796.95 1806.97 1818.56 1844.55 1860.11 1880.14 1910.99 1913.82 1924.07 1935.76 1939.31 1942.36 1982.48 2002.59 2003.92 2013.28 2018.31 2029.13 2045.46 2056.02 2058.03 2069.48 2091.49 2102.12 2111.47 2121.84 2125.52 2147.95 2154.30 2161.95 2163.60 2167.48 2188.32 2191.66 2210.74 2216.69 2237.75 2240.60 2245.29 2249.88 2280.93 2284.15 2298.20 2307.62 2334.81 2338.52 2347.02 2349.04 2355.81 2357.78 2364.90 2373.23 2379.62 2381.99 2392.16 2400.89 2404.84 2414.88 2420.38 2455.72 2470.63 2515.41 2563.36 2623.73 2755.28 4568.01 4583.61 4617.69 4624.10 4634.88 4643.69 4649.30 4659.97 4667.08 4671.97 4686.32 4689.38 4695.29 4699.73 4703.84 4707.13 4713.63 4722.48 4726.89 4728.83 4734.10 4750.32 4753.27 4764.40 4804.77 4811.05 4813.64 4837.73 4851.04 4851.88 4874.01 4942.83 5016.93 5315.94 5521.04 5571.95 5636.34 0.660307 0.689861 0.690805 0.594260 -1803.429192 -1803.399638 -1803.398694 -1803.495239 3.238135D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE c1ccc2c(c1)c(c[nH]2)CCNC(=O)CS[C@@H]3NN[C@@H](N3C[C@@H]4CCCO4)[NH+]5CCCCC5 C39470425 RHF 6-31G(d) (6D,10F) C1 473.269871 |X|Y|Z| 113.549211 61.642373 44.930242 68.003940 32 6 7 8 16 24 6 1 1 |36.858105| |13.564092|36.858105| |7.867149|13.860668|36.858105| |6.930519|8.044064|13.661549|36.858105| |7.960961|6.860479|7.787767|13.608438|36.858105| |13.857020|7.882381|6.751589|7.897008|13.607687|36.858105| |5.005396|4.542875|5.252794|8.326437|13.162309|7.266425|36.858105| |4.176210|4.188082|5.295148|8.544452|8.517477|5.259370|14.102953|36.858105| |4.648630|5.161042|7.596409|13.912774|8.529375|5.365713|8.523856|13.909809|53.358707| |3.938191|4.544824|6.654982|9.033055|5.965162|4.275540|5.982426|9.051713|26.114894|0.500000| |4.070113|3.540810|3.790483|5.083915|7.227036|5.728718|12.689357|7.455868|7.021829|0.115122|36.858105| |3.769880|3.252867|3.379668|4.265156|5.712008|5.073872|7.591940|5.455045|5.738621|0.097786|12.456235|36.858105| |3.103433|2.683775|2.723079|3.259498|4.119649|3.943176|5.028424|3.980294|4.393544|0.077915|7.750604|13.071613|53.358707| |2.709126|2.378416|2.392811|2.772390|3.345674|3.279231|3.854079|3.245860|3.736875|0.067852|5.114221|7.785435|19.392077|36.858105| |2.665739|2.373250|2.395135|2.748028|3.239149|3.161301|3.644629|3.155627|3.708149|0.067838|4.472550|6.850542|11.588089|15.769148|73.516695| |2.314184|2.047199|2.042092|2.312903|2.723609|2.718428|3.061693|2.653468|3.120101|0.057642|3.916971|4.995388|10.653790|12.493605|14.235181|36.858105| |2.335645|2.028743|1.977259|2.199344|2.607656|2.714188|2.819424|2.410623|2.895595|0.053480|3.530396|4.144891|7.972327|6.729059|9.014088|10.472702|388.023441| |2.284569|1.980113|1.894926|2.057136|2.404341|2.574776|2.492282|2.152789|2.662368|0.049474|2.944561|3.495539|5.968816|5.203663|8.190107|6.467292|73.610300|36.858105| |2.344218|2.012069|1.901817|2.046422|2.397166|2.620007|2.441651|2.099191|2.619094|0.048641|2.851110|3.268294|5.386158|4.347300|6.851494|5.047875|58.733815|17.603889|0.500000| |1.957453|1.731184|1.665574|1.789795|2.043002|2.160467|2.115560|1.873155|2.338906|0.043995|2.441397|2.837123|4.674061|4.084657|6.790630|5.156459|48.013082|13.131838|0.257465|53.358707| |1.904603|1.702098|1.647131|1.767491|1.997635|2.091017|2.070416|1.852815|2.321687|0.043840|2.358971|2.799880|4.515838|4.110081|7.328324|4.945025|37.386350|8.239054|0.168110|18.359295|53.358707| |2.131339|1.884600|1.804264|1.927173|2.193037|2.334014|2.233954|1.977763|2.496195|0.046869|2.518082|3.048661|4.780492|4.318792|8.014305|4.668262|35.049287|8.272008|0.177595|12.003830|18.102045|36.858105| |2.071574|1.832239|1.736575|1.830812|2.068495|2.229938|2.072923|1.842165|2.353415|0.044346|2.297324|2.708993|4.133529|3.551815|6.506533|3.776728|29.744755|6.840043|0.169575|10.356866|12.601800|17.593053|0.500000| |2.463704|2.129849|2.030858|2.199149|2.571855|2.769626|2.631819|2.267804|2.824428|0.052328|3.051810|3.796548|6.198888|5.656524|9.857937|5.967418|48.277829|13.038017|0.250315|11.369228|11.363824|13.143013|0.250951|53.358707| |2.904124|2.440662|2.270871|2.433201|2.888427|3.249440|2.846059|2.406317|3.040470|0.055854|3.223437|3.959610|6.004652|4.916062|8.623328|4.623290|37.867235|7.840502|0.213595|7.445566|7.117894|7.558014|0.195305|17.686140|36.858105| |3.250342|2.735427|2.536025|2.703569|3.193752|3.604055|3.074417|2.605359|3.337830|0.061095|3.348342|4.239440|5.859249|4.719066|9.111520|4.012755|28.876516|5.031377|0.132918|5.446675|5.670991|5.814121|0.150147|10.271817|12.527613|36.858105| |3.311091|2.813862|2.673007|2.923565|3.492500|3.799369|3.460545|2.910251|3.658503|0.066464|3.835412|5.229395|7.101705|5.900560|12.262242|4.562801|30.114458|4.828043|0.121820|5.221068|5.541066|5.381023|0.130128|9.609851|8.919685|17.599678|0.500000| |4.049283|3.278135|2.905686|3.008265|3.562321|4.307418|3.213223|2.701961|3.567068|0.064943|3.323907|3.949164|5.084922|3.755728|6.981385|3.211071|23.696340|3.854574|0.108759|4.300895|4.314019|4.051769|0.111303|6.675743|7.456663|12.327424|0.242109|36.858105| |3.407366|2.914638|2.581928|2.585836|2.905686|3.401273|2.624921|2.298345|3.102674|0.057726|2.651044|3.054444|3.967654|2.994968|5.676465|2.659357|19.488376|3.234263|0.091208|3.843320|3.952649|3.700973|0.106635|5.494849|5.478489|7.834077|0.164913|12.415452|36.858105| |2.867026|2.539293|2.335753|2.378524|2.638485|2.936658|2.470061|2.199875|2.937302|0.055096|2.526660|2.996411|3.954310|3.119218|6.181670|2.769457|19.530876|3.298233|0.089116|4.037571|4.374568|4.226038|0.119992|5.877101|5.368200|8.149613|0.181146|8.014200|12.538598|36.858105| |2.752617|2.405991|2.245864|2.347604|2.664057|2.934064|2.569424|2.257353|2.938303|0.054764|2.731295|3.349968|4.622463|3.812822|7.641772|3.403986|24.002267|4.291847|0.112075|5.133752|5.709621|6.083915|0.166312|8.544881|7.917448|13.351925|0.258690|8.046384|8.226565|13.405557|73.516695| |2.090686|1.876974|1.811300|1.929396|2.163961|2.270953|2.202647|1.978617|2.513766|0.047442|2.433566|2.985203|4.495488|4.093897|8.309186|4.107098|27.478769|5.237143|0.120746|7.335389|10.736456|12.749949|0.255915|10.479020|5.840113|5.704519|0.155193|3.963596|3.789634|4.764985|12.372068|53.358707| |2.276432|2.032490|1.945226|2.060589|2.315770|2.459002|2.320053|2.072422|2.654405|0.049923|2.528284|3.121003|4.549847|4.028872|8.306018|3.814111|25.810869|4.813093|0.116121|6.255011|8.005798|9.507881|0.226261|10.028736|6.586920|7.336911|0.190607|4.799008|4.680437|6.383288|19.179990|25.451964|0.500000| |1.830842|1.668280|1.610052|1.692568|1.863084|1.950067|1.883150|1.720672|2.213083|0.042221|2.042577|2.420473|3.572142|3.118296|6.163832|3.189907|21.876604|4.005434|0.097636|6.071010|8.575314|7.706622|0.208875|6.859614|4.225561|4.159052|0.110586|3.219113|3.276697|4.101751|9.279821|17.233398|0.258400|36.858105| |1.776707|1.642661|1.594268|1.665717|1.806210|1.873184|1.818199|1.684216|2.186674|0.041993|1.934992|2.282860|3.266161|2.801014|5.678996|2.757226|18.339416|3.134700|0.078242|4.525850|5.833504|4.999400|0.135059|5.255500|3.481113|3.707368|0.101228|3.000086|3.157441|4.108113|8.489841|10.431905|0.201445|12.492974|36.858105| |1.764289|1.644961|1.620261|1.710228|1.846450|1.878120|1.887966|1.765502|2.276002|0.043816|2.013530|2.401485|3.426332|2.985142|6.259059|2.893586|18.246710|2.961458|0.072762|4.198915|5.374363|4.355728|0.109913|4.896196|3.190539|3.456063|0.099987|2.803420|2.847647|3.622550|7.410335|8.853040|0.167272|7.525533|12.455688|36.858105| |1.994087|1.843340|1.824955|1.955765|2.140194|2.162253|2.214114|2.049454|2.607201|0.049722|2.392724|2.961395|4.242526|3.840531|8.622529|3.565410|21.350771|3.405642|0.081703|4.609889|5.886947|4.944809|0.116518|5.885274|3.767014|4.218429|0.129868|3.259512|3.162503|4.041175|8.733477|10.476986|0.203549|6.515349|7.586604|12.461906|36.858105| |2.060817|1.870833|1.839903|1.989141|2.223537|2.269660|2.320344|2.104615|2.638832|0.049868|2.588586|3.253846|4.944020|4.756574|10.505123|4.654903|27.477611|4.599384|0.104197|6.270278|8.750402|7.469507|0.154473|8.389429|4.726915|4.867845|0.149407|3.518566|3.262612|4.007317|9.503732|17.219355|0.258988|7.676454|6.510976|7.551890|12.499311|36.858105| |17.714331|8.880023|5.630532|4.981911|5.649342|8.956208|4.031728|3.410851|5.013034|0.089572|3.520518|3.363297|3.931911|2.572979|4.495403|2.240414|16.458145|2.314272|0.066927|2.701841|2.613691|2.163470|0.059197|3.393769|2.998710|3.326252|0.090914|4.319021|3.693172|2.984308|5.029145|2.863523|0.063907|1.852511|1.788504|1.751119|1.959844|2.034984|0.500000| |8.876178|17.720321|8.982473|5.688794|4.945941|5.634888|3.617188|3.422693|5.630696|0.106467|2.954454|2.767996|3.199832|2.123605|3.785384|1.857686|13.184991|1.833428|0.051955|2.206086|2.172733|1.765644|0.048113|2.679509|2.251618|2.512935|0.070671|3.021707|2.791406|2.422043|4.015800|2.399035|0.053021|1.585855|1.568876|1.561516|1.728196|1.743403|0.215536|0.500000| |5.601026|8.908475|17.714422|8.825641|5.567247|4.888449|4.287881|4.611077|9.125350|0.187766|3.226350|2.914682|3.269179|2.144644|3.840409|1.852962|12.707894|1.718073|0.047783|2.080849|2.067027|1.652940|0.044308|2.498195|2.027032|2.252593|0.065734|2.542548|2.319219|2.128711|3.619362|2.272261|0.049594|1.500162|1.496386|1.525204|1.702593|1.700663|0.123785|0.215219|0.500000| |8.943451|5.614725|4.887136|5.610965|8.829189|17.694088|6.441292|4.556980|5.905231|0.098998|6.046405|5.571310|6.124903|3.677119|6.135253|3.048703|22.278793|2.960469|0.084684|3.296188|3.142746|2.594388|0.068714|4.312096|3.813644|4.116782|0.119150|4.933552|3.675257|3.126353|5.710435|3.361941|0.074264|2.091779|1.975722|1.964886|2.273278|2.440294|0.215685|0.124004|0.106401|0.500000| |3.382369|3.409134|4.178151|5.885926|5.788307|4.088161|8.692764|17.782258|12.218552|0.212923|6.439932|4.937036|5.170777|3.148671|5.439614|2.609642|16.555545|2.056182|0.055281|2.462510|2.444543|1.892123|0.048769|2.923228|2.230598|2.386273|0.074137|2.418771|2.086149|2.029204|3.728608|2.584806|0.054690|1.660786|1.629149|1.723406|1.996244|2.044697|0.079556|0.080358|0.106628|0.103019|0.500000| |3.362578|3.043949|3.313842|4.332938|5.463275|4.396582|8.928653|7.025923|6.437200|0.110108|17.546112|8.871186|9.496042|4.814522|7.415984|3.848080|24.007358|2.747480|0.073302|3.164457|3.061787|2.347418|0.059351|3.797622|2.850612|2.908406|0.091788|2.830928|2.326898|2.254526|4.340304|3.094610|0.064630|1.929730|1.831720|1.923584|2.271388|2.452163|0.082239|0.072173|0.081003|0.126021|0.195150|0.500000| |4.200983|3.517343|3.613125|4.621410|6.647601|5.984146|8.949847|5.751454|6.025033|0.101043|17.496146|8.851489|9.797779|4.804458|7.215945|3.900521|26.858141|3.099612|0.085346|3.443513|3.248159|2.542690|0.065027|4.256059|3.355739|3.359172|0.103460|3.386046|2.671675|2.492045|4.808198|3.261928|0.069018|2.015877|1.885167|1.931353|2.266769|2.490047|0.103286|0.082060|0.085045|0.191481|0.139023|0.303334|0.500000| |4.399567|3.649466|3.667324|4.525107|6.279477|6.071839|7.055441|5.012413|5.691092|0.096478|8.830357|17.567332|12.400321|6.796112|11.631596|4.543134|28.484685|3.618609|0.095218|3.946612|3.913492|3.248409|0.080889|5.591556|4.572392|5.220910|0.184471|5.009558|3.661966|3.520329|6.961547|4.352623|0.095665|2.564706|2.422997|2.510587|3.104667|3.389291|0.109174|0.085490|0.086151|0.191585|0.120486|0.173793|0.207995|0.500000| |3.394906|3.059648|3.267234|4.116502|5.086665|4.337694|6.795104|5.578353|5.829318|0.101181|8.834765|17.628253|12.501119|7.114794|12.780304|4.615237|25.831387|3.145079|0.080541|3.597188|3.647330|2.895972|0.071210|4.717124|3.515089|3.871276|0.134373|3.561275|2.868777|2.901942|5.702204|3.996921|0.084986|2.402451|2.311787|2.490878|3.111343|3.314186|0.083876|0.073047|0.079939|0.124519|0.147403|0.215356|0.173716|0.303722|0.500000| |3.012196|2.591701|2.611748|3.103055|3.920963|3.814175|4.744013|3.757789|4.168179|0.074254|7.451877|8.991381|26.051727|9.449612|10.889515|7.476586|46.201852|4.426824|0.114250|4.680772|4.347332|3.303685|0.080680|5.820659|4.154053|3.849870|0.122334|3.438789|2.711262|2.650826|5.456695|4.099012|0.083854|2.441088|2.211050|2.286740|2.753382|3.218139|0.078600|0.063323|0.064091|0.123097|0.100026|0.195119|0.221872|0.193170|0.183044|0.500000| |2.123194|1.900234|1.894740|2.118798|2.444579|2.443066|2.702996|2.395996|2.864333|0.053470|3.308300|4.171099|7.834777|8.964863|13.664444|17.675287|55.649340|6.302864|0.131528|7.654906|8.069773|5.251057|0.113555|8.326219|4.430578|3.902721|0.122285|3.055131|2.607012|2.796705|6.187248|6.436888|0.116223|3.634569|3.092269|3.301359|4.111921|5.700596|0.057400|0.048330|0.048172|0.074926|0.065786|0.090481|0.090165|0.108789|0.112326|0.147751|0.500000| |2.178472|1.949539|1.966482|2.239344|2.611084|2.555960|2.997243|2.640751|3.071861|0.057065|3.871573|4.644189|9.611039|8.893509|11.013973|17.574981|57.952083|4.993155|0.116043|5.812915|5.510694|3.735184|0.087365|6.105072|3.701298|3.299698|0.102684|2.767034|2.331414|2.404670|5.083164|4.586535|0.087458|2.746111|2.425326|2.565791|3.081555|3.814880|0.058207|0.049166|0.049856|0.078583|0.073506|0.110828|0.106867|0.112402|0.121367|0.203691|0.303671|0.500000| |1.829526|1.629921|1.578574|1.700195|1.930511|2.020024|2.018281|1.800754|2.240540|0.042302|2.338127|2.670153|4.431415|3.821282|6.236089|5.050043|47.188739|9.104958|0.201849|25.975525|12.908736|6.194068|0.153293|8.216943|4.349819|3.360912|0.091451|2.748817|2.469472|2.575097|5.631388|5.970515|0.105030|3.810916|2.954403|2.806299|3.047566|4.016351|0.051298|0.042420|0.040411|0.062498|0.048701|0.062806|0.067385|0.074288|0.069453|0.092227|0.153306|0.122214|0.500000| |1.902659|1.708594|1.670338|1.809122|2.045183|2.108629|2.153461|1.933679|2.400151|0.045315|2.480470|2.987058|4.918857|4.685870|8.431524|5.903141|39.467796|7.322674|0.146577|13.038338|25.788170|9.548060|0.183517|10.226046|4.775941|3.999905|0.114117|3.041997|2.749384|3.059277|7.022063|10.113628|0.153952|5.713692|4.169741|4.124564|4.726958|7.472984|0.052713|0.044289|0.042811|0.064361|0.052448|0.066348|0.068861|0.083628|0.080451|0.095332|0.219493|0.131778|0.229985|0.500000| |2.727030|2.305950|2.120686|2.228794|2.598363|2.954509|2.518201|2.160972|2.773462|0.051387|2.784783|3.268646|4.844437|3.857536|6.774431|3.776108|31.904396|6.754875|0.207260|7.147391|6.664287|6.938326|0.212802|12.243705|17.467636|8.875762|0.174387|6.807272|5.670499|5.314233|12.899466|7.182651|0.164246|4.154951|3.391929|2.992163|3.360846|4.074042|0.079969|0.060019|0.052962|0.095128|0.055742|0.069184|0.081201|0.103116|0.081753|0.095597|0.102304|0.087378|0.115966|0.118476|0.500000| |3.192528|2.619780|2.428164|2.633254|3.212445|3.679308|3.170992|2.613241|3.265444|0.059370|3.685855|4.470642|6.907470|5.272434|8.576513|4.893004|43.013452|7.664873|0.228239|6.805909|6.091008|5.653845|0.145796|12.662310|17.608738|9.039728|0.213420|7.019120|4.831311|4.426059|10.220681|6.155345|0.135748|3.449704|2.931446|2.765108|3.256318|3.984925|0.091427|0.066326|0.059533|0.125302|0.066724|0.088930|0.110316|0.144153|0.105100|0.137310|0.122017|0.109957|0.115795|0.117426|0.301666|0.500000| |4.240842|3.319059|2.885789|2.975518|3.574991|4.502078|3.191636|2.652155|3.496230|0.063506|3.333306|3.800540|4.991694|3.577874|6.341250|3.149402|24.475883|3.956335|0.117207|4.333611|4.173899|3.816765|0.106754|6.435876|7.377580|8.673552|0.183002|17.582741|8.717177|5.782217|10.673498|4.812145|0.113702|2.926065|2.675335|2.492034|2.844570|3.131072|0.130794|0.085122|0.069737|0.150583|0.065756|0.078649|0.097865|0.130948|0.092591|0.097161|0.081743|0.076109|0.077326|0.080928|0.200827|0.218382|0.500000| |4.906821|3.893393|3.431984|3.574426|4.298157|5.293731|3.745597|3.107072|4.138954|0.074334|3.741605|4.462836|5.359801|3.819491|7.174659|3.137519|22.303258|3.413538|0.094802|3.840596|3.870876|3.500717|0.093814|5.720943|5.727295|8.773534|0.228635|17.591611|8.771473|6.577341|11.122137|4.789350|0.115646|2.886739|2.763491|2.668200|3.144132|3.302555|0.140575|0.097228|0.081805|0.163888|0.075755|0.086498|0.103611|0.165801|0.112051|0.098870|0.082024|0.076194|0.069575|0.077653|0.140285|0.160389|0.303332|0.500000| |3.074086|2.639328|2.333492|2.326266|2.602417|3.046398|2.369238|2.084336|2.809207|0.052576|2.415985|2.730023|3.636800|2.749943|5.103395|2.523032|19.076834|3.247161|0.093999|3.914469|3.962007|3.695406|0.111267|5.369819|5.346490|6.490730|0.135770|8.772918|17.570748|8.879289|12.387631|4.959146|0.121793|3.245191|3.055009|2.684476|2.897682|3.044038|0.094200|0.071076|0.058658|0.092301|0.052926|0.059551|0.068656|0.088641|0.070807|0.070388|0.068899|0.061714|0.069638|0.074988|0.170180|0.130343|0.221637|0.174832|0.500000| |3.637761|3.164650|2.753729|2.685490|2.950190|3.471290|2.601838|2.306120|3.180986|0.059476|2.550516|2.869508|3.632716|2.688899|5.088286|2.377223|17.223624|2.757364|0.077825|3.319333|3.403241|3.069913|0.087666|4.513354|4.251127|5.687803|0.133701|8.679285|17.604453|8.740804|10.380286|4.323377|0.105597|2.823305|2.797275|2.573147|2.826156|2.837750|0.110904|0.085725|0.068975|0.100667|0.057806|0.062232|0.070979|0.095073|0.075636|0.069171|0.064511|0.058879|0.060322|0.066552|0.120373|0.109559|0.191783|0.220812|0.301596|0.500000| |2.503490|2.257067|2.085277|2.105560|2.299065|2.532061|2.166663|1.958043|2.625439|0.049760|2.214085|2.575804|3.447775|2.731976|5.365529|2.499162|17.762138|3.028344|0.082178|3.848660|4.215688|4.007648|0.118317|5.239314|4.522499|5.900711|0.136629|5.713636|8.666325|17.630293|16.662943|6.242372|0.165606|4.286480|4.425421|3.695465|3.865135|3.753982|0.072700|0.060626|0.053466|0.074284|0.050642|0.055693|0.060858|0.081776|0.069816|0.065021|0.071039|0.060910|0.068506|0.080857|0.130873|0.104257|0.128118|0.134446|0.219041|0.193757|0.500000| |2.931038|2.646115|2.466633|2.513655|2.751797|3.000352|2.576599|2.320069|3.117331|0.058601|2.591695|3.096967|3.972912|3.121276|6.351926|2.702590|18.415837|2.985496|0.079546|3.667233|4.004168|3.729947|0.102081|5.220444|4.527628|6.819505|0.176186|6.792235|8.774751|17.551873|16.468327|5.921983|0.156749|3.762856|3.969967|3.702565|4.229229|3.951357|0.082943|0.069868|0.062680|0.086602|0.059419|0.064257|0.069624|0.101365|0.085340|0.072893|0.075868|0.065752|0.066031|0.079847|0.118836|0.108499|0.137488|0.180650|0.174027|0.216859|0.300008|0.500000| |1.701714|1.556864|1.511617|1.595011|1.752100|1.819037|1.788986|1.642741|2.102337|0.040225|1.954461|2.295913|3.441418|3.019529|5.861811|3.207656|21.919052|3.943922|0.094986|6.371731|9.491274|6.967125|0.182330|6.296397|3.734891|3.543218|0.096158|2.806669|2.800081|3.351809|7.356626|12.383916|0.181346|17.635262|8.750547|6.716998|5.734030|7.036590|0.047659|0.041095|0.039243|0.054161|0.044376|0.051877|0.053662|0.066359|0.063433|0.065958|0.103923|0.077651|0.114477|0.178382|0.101596|0.087602|0.072350|0.070918|0.077427|0.068150|0.095902|0.086903|0.500000| |1.822932|1.654849|1.581888|1.649133|1.814841|1.923409|1.813399|1.652097|2.139027|0.040813|1.955672|2.283971|3.350451|2.852690|5.493059|2.926202|21.011495|3.955622|0.100080|6.030676|7.917827|7.359666|0.242691|6.631184|4.295865|4.120373|0.104578|3.275905|3.429800|4.219739|9.340912|12.351822|0.222416|17.630087|8.801560|5.485877|4.895531|5.605576|0.051789|0.043941|0.040926|0.057509|0.044074|0.051089|0.054184|0.067751|0.062178|0.064431|0.090034|0.070464|0.103938|0.137295|0.124473|0.096536|0.083866|0.079878|0.097639|0.081331|0.127112|0.103248|0.301920|0.500000| |1.624666|1.512238|1.468000|1.524625|1.640201|1.699316|1.647867|1.537372|2.005881|0.038734|1.744068|2.021659|2.885910|2.434709|4.832342|2.430393|16.410603|2.771193|0.070313|4.077957|5.117012|4.155082|0.116489|4.450515|2.983009|3.110642|0.084253|2.615082|2.783697|3.490594|6.885436|7.605702|0.146186|8.967520|17.572766|8.785006|5.507356|4.895573|0.045556|0.040369|0.038493|0.049570|0.041442|0.046134|0.047378|0.059177|0.056804|0.054898|0.075177|0.060401|0.075338|0.100626|0.082465|0.071197|0.065923|0.067209|0.076163|0.069678|0.106648|0.093546|0.213933|0.212608|0.500000| |1.885547|1.742298|1.679417|1.741628|1.884637|1.970631|1.872435|1.730875|2.266425|0.043476|1.969392|2.322337|3.257765|2.746746|5.585512|2.634404|17.713167|3.023937|0.076893|4.215982|5.197908|4.676896|0.130130|5.161636|3.616750|4.047450|0.108309|3.321923|3.642715|5.034326|9.938191|9.358029|0.212510|8.884865|17.522511|8.826423|6.758203|5.652869|0.052962|0.046370|0.043737|0.057551|0.046160|0.051297|0.053281|0.069612|0.065161|0.061065|0.080109|0.064317|0.075954|0.102087|0.098838|0.083894|0.080630|0.084482|0.096923|0.089316|0.158008|0.135020|0.173097|0.216526|0.303757|0.500000| |1.636521|1.529822|1.513530|1.602098|1.726914|1.746517|1.781386|1.673716|2.147749|0.041477|1.912764|2.258543|3.270251|2.857112|5.870573|2.856716|17.924548|2.868929|0.070143|4.185974|5.410227|4.083807|0.102601|4.565450|2.904430|3.029698|0.087691|2.487840|2.492621|3.047355|6.221889|7.684553|0.136682|6.724532|8.845504|17.523649|8.849395|6.775683|0.045054|0.040351|0.039690|0.050788|0.045733|0.051321|0.051086|0.064509|0.065076|0.061203|0.092120|0.071317|0.079306|0.117749|0.075978|0.071080|0.062634|0.065960|0.066120|0.062960|0.086029|0.085527|0.195172|0.138217|0.215447|0.173583|0.500000| |1.713456|1.614997|1.596411|1.674608|1.786098|1.807751|1.817336|1.717794|2.234258|0.043275|1.909061|2.251762|3.144607|2.676760|5.589754|2.552854|16.159318|2.564630|0.064169|3.583750|4.396343|3.546945|0.091833|4.165296|2.815556|3.113734|0.090197|2.620560|2.708831|3.437922|6.639387|6.660421|0.134178|5.498382|8.840612|17.581860|8.822153|5.502735|0.047138|0.042781|0.042012|0.051959|0.046642|0.050734|0.050609|0.065449|0.065469|0.058357|0.079177|0.063888|0.067288|0.093101|0.073919|0.068892|0.064571|0.070322|0.070500|0.069421|0.098519|0.100516|0.137966|0.123337|0.209154|0.216044|0.303564|0.500000| |1.936250|1.807044|1.813409|1.959484|2.129657|2.111301|2.238998|2.099032|2.651916|0.050785|2.421631|2.996587|4.273556|3.872469|8.842644|3.557434|20.480332|3.103416|0.074666|4.178373|5.169196|4.096367|0.097074|5.129767|3.300711|3.653305|0.115297|2.923627|2.792172|3.424886|7.114749|7.625572|0.147547|4.885866|5.505367|8.783265|17.580278|8.982044|0.052311|0.046909|0.047204|0.061118|0.057460|0.064731|0.062870|0.085210|0.089836|0.076515|0.114357|0.087391|0.078719|0.118845|0.081466|0.082090|0.071769|0.080316|0.070953|0.070747|0.090218|0.101424|0.128477|0.107727|0.123095|0.138541|0.214985|0.208900|0.500000| |2.179037|2.011940|1.983620|2.117351|2.316219|2.352992|2.363261|2.179101|2.795762|0.053134|2.514644|3.139708|4.344365|3.831902|8.729320|3.393406|20.687461|3.296942|0.080694|4.302847|5.257593|4.651715|0.112791|5.834454|3.985893|4.831231|0.151298|3.728978|3.661185|4.920056|10.424044|9.455412|0.216905|5.692696|6.763007|8.803079|17.529494|8.881157|0.059448|0.052339|0.051234|0.068372|0.058330|0.065312|0.065832|0.093985|0.091836|0.077533|0.104211|0.081359|0.078366|0.113481|0.098159|0.095109|0.087507|0.100946|0.090382|0.090815|0.127180|0.150488|0.132197|0.128011|0.138420|0.196596|0.173322|0.214404|0.304084|0.500000| 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