Version2.1 2021-01-13T23:16:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 28-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)Nc3ccccc3C(=O)NC[C@@H]4CCCO4)Cl C30942254 RHF 6-31G(d) (6D,7F) c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)Nc3ccccc3C(=O)NC[C@@H]4CCCO4)Cl C01[X(C25H31Cl1N3O3)] 183 C1 546 O=C([C@@H]1CCC[NH+](C1)Cc1ccccc1Cl)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 O=C([C@@H]1CCC[NH+](C1)Cc1ccccc1Cl)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 Clc1ccccc1C[NH+]2CCC[C@H](C2)C(=O)Nc3ccccc3C(=O)NC[C@@H]4CCCO4 InChIKey=OSOOGWINJCAFPP-UXHICEINSA-O InChI=1S/C25H30ClN3O3/c26-22-11-3-1-7-18(22)16-29-13-5-8-19(17-29)24(30)28-23-12-4-2-10-21(23)25(31)27-15-20-9-6-14-32-20/h1-4,7,10-12,19-20H,5-6,8-9,13-17H2,(H,27,31)(H,28,30)/p+1/t19-,20+/m1/s1 InChI=1/C25H30ClN3O3/c26-22-11-3-1-7-18(22)16-29-13-5-8-19(17-29)24(30)28-23-12-4-2-10-21(23)25(31)27-15-20-9-6-14-32-20/h1-4,7,10-12,19-20H,5-6,8-9,13-17H2,(H,27,31)(H,28,30)/p+1/t19-,20+/m1/s1/fC25H31ClN3O3/h27-29H/q+1 c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)Nc3ccccc3C(=O)NC[C@@H]4CCCO4)Cl C01[X(C25H31Cl1N3O3)] 183 C01 546 O=C([C@@H]1CCC[NH+](C1)Cc1ccccc1Cl)Nc1ccccc1C(=O)NC[C@@H]1CCCO1 O=C([C@@H]1CCC[NH](C1)C[C]1[CH][CH][CH][CH][C]1Cl)N[C]1[CH][CH][CH][CH][C]1[C]([NH]C[C@@H]1CCCO1)[O] [O][C](NC[C@@H]1CCCO1)[C]2[CH][CH][CH][CH][C]2NC(=O)[C@@H]3CCC[NH](C[C]4[CH][CH][CH][CH][C]4Cl)C3 InChIKey=ZHJMHDJSBGCNHH-UXHICEINSA-N InChI=1S/C25H31ClN3O3/c26-22-11-3-1-7-18(22)16-29-13-5-8-19(17-29)24(30)28-23-12-4-2-10-21(23)25(31)27-15-20-9-6-14-32-20/h1-4,7,10-12,19-20,29H,5-6,8-9,13-17H2,(H,27,31)(H,28,30)/t19-,20+/m1/s1 InChI=1/C25H31ClN3O3/c26-22-11-3-1-7-18(22)16-29-13-5-8-19(17-29)24(30)28-23-12-4-2-10-21(23)25(31)27-15-20-9-6-14-32-20/h1-4,7,10-12,19-20,29H,5-6,8-9,13-17H2,(H,27,31)(H,28,30)/t19-,20+/m1/s1/f/h27-28H 3227.2647709687 -1812.0419802 1-A 26637.6164 121 425 546 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.95487 -20.63328 -20.62326 -20.60615 -15.83440 -15.68303 -15.65672 -11.45821 -11.43734 -11.43464 -11.42944 -11.42642 -11.42046 -11.38858 -11.37575 -11.37383 -11.37032 -11.36838 -11.36391 -11.36078 -11.35737 -11.35673 -11.34519 -11.33233 -11.32691 -11.32358 -11.31890 -11.31292 -11.30123 -11.30076 -11.28975 -11.28564 -10.68837 -8.15762 -8.15450 -8.15430 -1.50179 -1.47876 -1.47278 -1.45273 -1.35035 -1.32176 -1.31121 -1.24676 -1.24325 -1.22746 -1.19556 -1.18477 -1.13236 -1.12617 -1.11897 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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| 5.8740 13.6027 17.9087 29.6966 37.6986 44.1533 50.4110 54.1661 59.8388 62.3381 77.4249 94.3577 121.6438 127.2196 149.6121 156.3501 167.9471 197.8311 211.2022 230.8320 249.4342 271.4996 281.5014 282.2619 304.5973 319.0403 327.9380 356.4681 376.4130 410.6198 416.7310 430.4985 454.9603 475.4351 477.7332 493.7132 500.7888 505.6409 520.0955 554.4093 574.4268 597.4381 608.8291 638.9462 646.8539 659.1218 677.7353 728.7168 743.0824 754.0242 756.3311 784.2632 799.8551 831.5856 838.8724 851.0594 862.6017 864.5868 871.9397 895.7069 900.2075 918.5309 937.2271 940.0519 952.9633 967.2151 973.1905 982.0432 996.0975 1001.4402 1008.0885 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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 7 1 6 6 6 6 1 6 6 8 7 6 6 6 6 6 6 6 8 7 6 6 1 6 6 6 8 17 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 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 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 1.00783 12.00000 12.00000 12.00000 15.99491 34.96885 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 9010.8099 41124.8444 47144.4941 0.99990 0.01296 0.00475 -0.01293 0.99989 -0.00674 -0.00484 0.00668 0.99997 1 0.00961 0.00211 0.00184 0.20029 0.04388 0.03828 8.45 19.57 25.77 42.73 54.24 63.53 72.53 77.93 86.09 89.69 111.40 135.76 175.02 183.04 215.26 224.95 241.64 284.63 303.87 332.12 358.88 390.63 405.02 406.11 438.25 459.03 471.83 512.88 541.57 590.79 599.58 619.39 654.59 684.05 687.35 710.34 720.52 727.50 748.30 797.67 826.47 859.58 875.97 919.30 930.68 948.33 975.11 1048.46 1069.13 1084.87 1088.19 1128.38 1150.81 1196.47 1206.95 1224.48 1241.09 1243.95 1254.53 1288.72 1295.20 1321.56 1348.46 1352.52 1371.10 1391.61 1400.20 1412.94 1433.16 1440.85 1450.41 1456.69 1507.46 1509.84 1513.62 1535.69 1558.10 1578.28 1581.13 1612.07 1632.27 1633.93 1637.57 1638.99 1646.19 1654.95 1666.66 1670.15 1672.39 1722.45 1744.07 1749.76 1756.35 1782.89 1790.61 1796.29 1797.49 1827.05 1828.84 1846.00 1885.96 1896.46 1908.38 1911.64 1918.42 1922.02 1938.21 1985.13 1994.87 2000.99 2007.22 2036.60 2043.71 2063.20 2072.78 2093.75 2099.69 2115.10 2125.98 2131.35 2139.00 2158.97 2177.86 2208.26 2217.88 2226.09 2228.49 2266.67 2268.00 2293.04 2296.41 2322.10 2326.57 2342.22 2351.99 2353.95 2355.44 2360.96 2369.02 2376.13 2376.24 2379.02 2386.22 2421.59 2474.17 2510.57 2551.50 2583.82 2585.62 2607.89 2703.26 2802.91 4608.04 4615.01 4617.80 4621.60 4637.71 4642.18 4646.55 4663.46 4700.46 4709.89 4720.53 4726.31 4732.24 4738.32 4744.92 4747.28 4773.62 4810.71 4813.15 4835.29 4848.83 4857.93 4876.51 4878.61 4897.32 4898.77 4912.70 4985.23 5309.33 5383.15 5604.20 0.578150 0.605739 0.606683 0.513117 -1811.463830 -1811.436242 -1811.435297 -1811.528863 3.138219D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2021 DUDE c1ccc(c(c1)C[NH+]2CCC[C@H](C2)C(=O)Nc3ccccc3C(=O)NC[C@@H]4CCCO4)Cl C30942254 RHF 6-31G(d) (6D,10F) C1 456.205395 |X|Y|Z| 65.131581 31.440019 146.311006 66.914023 29 6 7 8 25 3 1 |36.858105| |13.770071|36.858105| |7.933588|13.743964|36.858105| |6.907026|7.980012|13.802454|36.858105| |7.881133|6.826246|7.865444|13.675170|36.858105| |13.758754|7.957480|6.882317|7.992345|13.704948|36.858105| |5.023976|4.432707|4.996642|7.500409|12.635252|7.592068|36.858105| |4.029917|3.719748|4.230885|5.908735|7.551102|5.401572|12.629521|53.358707| |3.926545|3.832540|4.606466|6.605860|7.195971|4.969830|9.342718|25.697865|0.500000| |4.054538|3.619920|3.865262|4.886682|6.198127|5.287872|7.583714|17.265096|0.258673|36.858105| |3.162237|2.959798|3.183639|3.809961|4.294888|3.776297|4.949572|10.433533|0.199385|12.511853|36.858105| |2.645142|2.488912|2.683719|3.200393|3.572815|3.138026|4.367220|8.831121|0.164545|7.543488|12.467889|36.858105| |2.645476|2.525867|2.803558|3.454123|3.803288|3.174235|4.966407|10.376672|0.198402|6.489204|7.566563|12.385918|36.858105| |2.600376|2.551118|2.899008|3.566869|3.726115|3.054510|4.619370|9.371137|0.210284|5.700937|6.825932|8.857034|17.506688|0.500000| |3.118165|2.911308|3.248614|4.214914|4.969221|3.945037|7.689554|17.240052|0.258800|7.669221|6.519473|7.536361|12.478455|0.246667|36.858105| |2.233771|2.135300|2.334978|2.789022|3.034937|2.623545|3.851378|6.782996|0.129976|4.408181|4.906281|7.504713|12.430207|0.246843|7.712879|36.858105| |2.198377|2.077921|2.248386|2.679853|2.968886|2.598112|3.836373|6.272095|0.115770|4.012668|4.122351|5.684365|8.036669|0.169318|7.200444|15.850520|73.516695| |1.984609|1.924044|2.100530|2.447376|2.586534|2.271397|3.110514|5.312357|0.106890|3.628541|4.256385|6.207750|7.930696|0.205287|5.188400|14.184088|14.854303|53.358707| |1.738028|1.688239|1.824346|2.083779|2.187415|1.959473|2.569114|4.157005|0.083518|2.885660|3.281990|4.386308|5.039081|0.133624|3.852959|7.653311|11.406224|18.408737|36.858105| |1.660452|1.600443|1.713250|1.949002|2.067494|1.873559|2.437977|3.809362|0.074982|2.635794|2.876258|3.721572|4.230095|0.108043|3.538582|6.336988|11.600573|10.589267|13.703561|36.858105| |1.482429|1.434063|1.525353|1.709625|1.798724|1.650826|2.074813|3.166044|0.062773|2.218530|2.402098|2.970221|3.244316|0.085098|2.817070|4.343334|7.962908|6.997931|7.927966|13.773296|36.858105| |1.390397|1.355477|1.442846|1.602234|1.665374|1.532310|1.887578|2.885366|0.058060|2.042954|2.243360|2.721137|2.906462|0.078569|2.496513|3.680836|6.390165|6.175729|6.825519|7.915940|13.775440|36.858105| |1.434961|1.407607|1.507526|1.674984|1.726441|1.578291|1.947106|3.028507|0.061777|2.152403|2.419373|2.949764|3.134298|0.086974|2.601225|3.897942|6.366967|7.039625|7.915886|6.896309|8.002804|13.801196|36.858105| |1.594390|1.564407|1.689194|1.899199|1.959690|1.768876|2.236624|3.575752|0.073350|2.525734|2.906164|3.678872|3.993452|0.112180|3.133833|5.137391|7.793747|10.731376|13.534046|7.872730|6.846753|7.865293|13.678755|36.858105| |1.622519|1.608865|1.748715|1.955795|1.986392|1.785574|2.227306|3.607918|0.075884|2.574868|3.047136|3.744512|3.957291|0.118060|3.049188|4.558033|6.639987|9.067389|7.495394|5.000181|4.443462|5.023351|7.588670|12.656607|36.858105| |1.769081|1.755235|1.916061|2.155160|2.187817|1.954115|2.451746|4.089475|0.086984|2.961770|3.661229|4.555041|4.658824|0.143738|3.413707|4.987377|6.899874|9.775638|6.507697|4.426085|3.769840|3.986255|5.306418|7.983333|15.622168|73.516695| |1.486181|1.485669|1.612769|1.779267|1.784808|1.615003|1.964916|3.108616|0.065870|2.217699|2.568210|3.001989|3.151868|0.094669|2.556309|3.499281|5.346342|6.268481|5.176534|3.960718|3.800265|4.524060|6.690473|7.876251|14.255201|15.181912|53.358707| |1.462738|1.476167|1.605569|1.751977|1.733710|1.572490|1.872740|2.949859|0.063383|2.122456|2.463450|2.764429|2.846114|0.087143|2.349576|2.985665|4.585545|5.037926|3.841684|3.083768|2.950858|3.373359|4.451998|5.017934|7.767603|12.204488|17.886179|36.858105| |1.311541|1.323648|1.427179|1.538981|1.523166|1.398024|1.629598|2.516600|0.053621|1.822425|2.076979|2.291469|2.331856|0.069780|1.985005|2.452510|3.884080|3.998369|3.129224|2.654949|2.645362|3.088018|3.918738|3.987993|5.210336|8.131851|10.704977|12.520476|36.858105| |1.281281|1.285849|1.376788|1.482443|1.478441|1.366289|1.582998|2.444586|0.051633|1.791546|2.050912|2.272346|2.268676|0.066809|1.929125|2.397471|3.813642|3.908559|3.098244|2.653752|2.677300|3.165635|4.014288|3.969102|5.023623|7.855379|9.584897|8.924481|17.556968|0.500000| |1.264597|1.286286|1.386720|1.479027|1.448915|1.334687|1.527558|2.336848|0.050133|1.696509|1.916670|2.056379|2.082072|0.062634|1.806601|2.133120|3.406011|3.363903|2.551445|2.211437|2.188338|2.475546|2.983479|3.065436|3.829749|6.436711|6.811231|7.436178|12.370953|0.242254|36.858105| |1.209738|1.234951|1.334681|1.420844|1.385215|1.274009|1.458920|2.204654|0.047334|1.578837|1.751647|1.874565|1.935907|0.058230|1.708090|1.997716|3.233143|3.111235|2.377639|2.100075|2.098504|2.367262|2.789944|2.813108|3.355751|5.528582|5.875780|5.643256|7.911026|0.163043|12.428215|36.858105| |1.175486|1.191889|1.283792|1.373587|1.351124|1.244371|1.436502|2.165707|0.046065|1.546137|1.708645|1.858323|1.930609|0.057355|1.702498|2.041554|3.333365|3.211947|2.537849|2.267608|2.322486|2.694607|3.189266|3.073137|3.542563|5.550407|6.410826|5.494233|8.187179|0.177374|8.050949|12.511892|36.858105| |1.252571|1.263509|1.362559|1.470607|1.456424|1.336179|1.564383|2.387845|0.050664|1.706768|1.909949|2.116947|2.200081|0.065368|1.901355|2.362238|3.808693|3.827191|3.087466|2.688764|2.752271|3.282067|4.107735|3.941190|4.723076|7.009438|9.603026|8.021027|13.462869|0.259634|8.048659|8.202590|13.503224|73.516695| |4.225208|4.777376|7.073042|10.880209|6.977962|4.754009|6.177079|7.833240|0.203727|4.367767|3.730540|3.299648|3.802409|0.116045|4.497651|3.070810|5.143140|3.704947|2.295425|2.114006|1.843218|1.734548|1.831428|2.098869|2.184666|4.283412|2.710058|1.965009|1.703993|0.045024|1.636548|1.583298|1.524603|2.904736|448.794386| |17.741296|8.912937|5.642973|4.971556|5.626703|8.928206|4.103745|4.649609|0.091323|3.545559|2.845579|2.411954|2.375712|0.064376|2.750024|2.042814|3.595705|2.489129|1.618993|1.556816|1.400066|1.315101|1.351827|1.490906|1.512158|2.916756|1.892213|1.368507|1.235805|0.033670|1.193240|1.141076|1.110708|2.099600|27.394996|0.500000| |8.913566|17.737387|8.942019|5.671854|4.929248|5.652367|3.546492|4.204962|0.088615|3.054919|2.593228|2.209268|2.225614|0.062670|2.505998|1.912615|3.309825|2.376717|1.548846|1.471170|1.329387|1.263536|1.311710|1.447874|1.492631|2.882097|1.891267|1.388350|1.254083|0.033864|1.226317|1.179585|1.135745|2.128979|31.703900|0.214388|0.500000| |5.639892|8.885872|17.755371|8.949202|5.622410|4.959887|4.081498|4.957312|0.112607|3.328713|2.875561|2.466279|2.589802|0.075719|2.915713|2.186798|3.723532|2.720916|1.749399|1.637255|1.466790|1.397444|1.465465|1.636969|1.707461|3.316379|2.163937|1.596511|1.423229|0.037971|1.393768|1.347382|1.288620|2.417131|54.433010|0.123954|0.214771|0.500000| |8.943305|5.660278|4.956513|5.667106|8.925379|17.712031|7.067919|7.028819|0.124799|5.320779|3.757422|3.179756|3.159768|0.082128|3.951010|2.651020|4.741119|3.098257|1.973005|1.906408|1.679452|1.548829|1.583887|1.768606|1.766147|3.422020|2.165158|1.537424|1.370955|0.037412|1.302072|1.240563|1.218619|2.332710|31.446081|0.216121|0.124346|0.107636|0.500000| |4.789781|3.988820|4.178347|5.573782|8.883598|7.332618|17.642900|12.413776|0.182372|7.077540|4.636067|4.220548|4.599806|0.113349|6.980104|3.741355|6.878724|4.080428|2.514075|2.434625|2.077749|1.873124|1.909073|2.172353|2.129388|4.129022|2.553564|1.775011|1.556861|0.042306|1.454004|1.387253|1.374791|2.663940|36.868150|0.114117|0.090779|0.096156|0.226506|0.500000| |4.278739|3.981790|4.634993|6.825869|8.869353|5.823289|17.643391|12.432017|0.222078|5.596825|4.168883|3.933308|4.781759|0.126669|7.437258|3.892894|7.046909|4.268434|2.611010|2.496975|2.124037|1.923671|1.975498|2.263912|2.237092|4.319998|2.698205|1.880114|1.636074|0.043895|1.531605|1.476138|1.458336|2.818115|53.326699|0.098982|0.090670|0.109573|0.149938|0.302200|0.500000| |4.918168|4.331167|4.537698|5.620221|7.159031|6.394238|7.109901|12.369176|0.223361|17.657794|8.780216|5.486247|4.872028|0.127803|5.606242|3.559852|5.843668|4.158088|2.503960|2.300130|1.975540|1.840773|1.939832|2.244041|2.314167|4.701659|2.767216|1.977825|1.715256|0.046778|1.618065|1.509069|1.467100|2.851850|36.680742|0.116880|0.099585|0.105583|0.169911|0.178926|0.144031|0.500000| |3.899053|3.347591|3.435403|4.207403|5.534531|5.155979|7.003863|12.444512|0.181991|17.599089|8.788966|6.799271|5.760024|0.132975|7.052604|4.278258|7.273696|4.723542|2.821679|2.646557|2.232983|2.032486|2.108117|2.442324|2.431564|4.878258|2.852723|1.984780|1.723460|0.047401|1.597711|1.490378|1.471938|2.888037|29.645137|0.097784|0.079355|0.082188|0.157877|0.215977|0.145494|0.301017|0.500000| |3.116300|3.027825|3.347896|3.977733|4.203222|3.609276|4.590672|9.354376|0.209767|8.874309|17.520414|8.816885|6.753323|0.199149|5.680954|4.477343|6.585193|5.557749|3.165429|2.723217|2.298279|2.182762|2.390358|2.883650|3.134040|6.835304|3.637081|2.622277|2.186346|0.059374|2.038217|1.856509|1.787159|3.541214|32.638530|0.077078|0.074046|0.085617|0.095991|0.113822|0.110698|0.214720|0.173196|0.500000| |3.024085|2.803164|2.921709|3.353567|3.766047|3.512143|4.117847|7.608251|0.145424|8.973962|17.577409|8.809737|5.498975|0.139551|4.891805|4.066956|6.278679|5.008903|2.969314|2.639184|2.249660|2.120108|2.278423|2.685337|2.817992|5.960530|3.277380|2.329927|1.994973|0.055324|1.851126|1.680202|1.637311|3.242330|25.546319|0.077426|0.069309|0.073611|0.098902|0.111475|0.096970|0.212610|0.213959|0.304025|0.500000| |2.351938|2.248729|2.421222|2.813195|3.036156|2.708427|3.545099|6.643209|0.132057|5.508673|8.854907|17.598879|8.801004|0.215865|5.498419|6.760639|8.879966|9.113792|4.769176|3.846557|3.098644|2.912860|3.254830|4.158962|4.411151|10.128171|4.677999|3.159226|2.571954|0.071354|2.279579|2.040583|2.019407|4.145099|23.686975|0.060140|0.056282|0.062912|0.075618|0.094762|0.091010|0.123271|0.139238|0.215683|0.210295|0.500000| |2.559287|2.360893|2.489924|2.933065|3.358197|3.049414|4.135813|7.699034|0.135551|6.759280|8.835684|17.529323|8.833247|0.173905|6.759551|7.018486|10.542339|7.681851|4.261355|3.813140|3.047672|2.737063|2.887913|3.505125|3.408929|7.035683|3.759500|2.513748|2.130073|0.059331|1.907197|1.745978|1.748974|3.532823|23.543448|0.065809|0.058452|0.063190|0.088515|0.117623|0.103126|0.138757|0.198756|0.173300|0.215023|0.303181|0.500000| |3.042939|2.762044|2.978887|3.752183|4.599773|3.883854|7.062680|12.371215|0.181626|7.004063|5.752088|6.775450|8.802907|0.173550|17.654539|7.061304|13.635400|6.468333|3.703685|3.563920|2.846621|2.477510|2.524219|2.978500|2.818772|5.495653|3.232316|2.166936|1.859214|0.050672|1.688857|1.597886|1.605173|3.181931|30.250301|0.075995|0.066440|0.073785|0.113496|0.211423|0.184287|0.143845|0.212730|0.132230|0.128972|0.138838|0.198062|0.500000| |2.987467|2.847078|3.239496|4.231770|4.775888|3.715996|7.255356|12.363902|0.223969|5.607851|4.893747|5.484570|8.791004|0.214810|17.650246|6.968316|12.403419|6.656580|3.760075|3.508993|2.812564|2.485159|2.572158|3.070594|2.964866|5.756131|3.434004|2.314636|1.961156|0.052473|1.788855|1.713901|1.712720|3.383147|38.819453|0.072910|0.068308|0.081859|0.101331|0.175303|0.235505|0.126647|0.144520|0.127583|0.107765|0.123101|0.138743|0.302370|0.500000| |1.998304|1.954425|2.143946|2.484357|2.586684|2.267647|3.041394|5.292112|0.109863|3.701807|4.579246|6.583499|7.717987|0.226991|4.854081|9.454222|10.802560|25.900284|9.447335|5.798650|4.315629|4.091909|4.931347|7.673661|8.078281|18.742471|7.136090|4.286192|3.256594|0.087891|2.728576|2.474051|2.512311|5.371744|22.350904|0.051042|0.049381|0.057008|0.062511|0.080132|0.084066|0.087475|0.095535|0.127070|0.109730|0.219853|0.153606|0.119476|0.125015|0.500000| |1.749456|1.671751|1.784959|2.046510|2.202259|1.994654|2.646506|4.096598|0.079008|2.799324|2.974368|3.860151|4.492590|0.110107|3.921949|6.993787|15.157883|9.670461|8.933878|17.831632|8.940976|5.648954|4.973031|5.623332|4.078794|6.795179|4.509208|2.694790|2.338078|0.064708|1.993930|1.902979|2.028558|4.187482|17.664826|0.045536|0.042480|0.047030|0.056829|0.074426|0.075665|0.067202|0.079388|0.076802|0.075299|0.106018|0.113012|0.113512|0.108472|0.144957|0.500000| |1.429248|1.377644|1.456907|1.626590|1.718346|1.589162|1.977719|2.961714|0.058301|2.075658|2.205291|2.674859|2.903634|0.075561|2.613775|3.778711|7.248490|5.676281|5.653039|8.972813|17.723692|8.921599|5.672083|4.938926|3.552791|5.543046|4.277731|2.537131|2.322467|0.065378|1.961274|1.898085|2.095511|4.315110|13.950179|0.037659|0.035544|0.038864|0.045135|0.055542|0.056380|0.051631|0.058656|0.058290|0.057735|0.076085|0.077342|0.074625|0.072882|0.098731|0.216836|0.500000| |1.290587|1.259663|1.334897|1.470556|1.524258|1.412787|1.710204|2.579839|0.051950|1.835353|1.997430|2.368514|2.498521|0.067785|2.193936|3.055791|5.376611|4.918336|4.929212|5.633164|8.894300|17.739635|8.930473|5.617224|4.102775|5.946178|5.350526|3.056918|2.919910|0.083999|2.368686|2.290673|2.648796|5.630982|12.709548|0.034056|0.032771|0.036010|0.039690|0.047272|0.048397|0.046388|0.050874|0.054114|0.052920|0.069998|0.066431|0.060761|0.060817|0.092707|0.124153|0.214021|0.500000| |1.354123|1.334759|1.427209|1.571625|1.607601|1.476706|1.788145|2.763329|0.056783|1.979158|2.226849|2.645624|2.760536|0.077728|2.319489|3.274918|5.344938|5.701382|5.632922|4.966900|5.689926|9.000399|17.745473|8.913200|7.052404|8.779183|10.177704|4.942487|4.612717|0.134779|3.363341|3.125055|3.702590|8.849139|13.778888|0.035526|0.034729|0.038740|0.041035|0.048566|0.050256|0.050124|0.053626|0.061777|0.058833|0.081524|0.071499|0.062289|0.063693|0.116273|0.107913|0.124826|0.217226|0.500000| |1.406536|1.405573|1.522187|1.674446|1.680311|1.525449|1.849660|2.880875|0.060705|2.039511|2.313664|2.687519|2.857224|0.084639|2.377364|3.230305|5.085165|5.643815|4.900704|3.959871|3.988642|4.985123|7.468589|7.425756|9.401148|10.887083|26.075125|9.156511|7.449954|0.184810|4.768381|4.410044|5.240225|14.785024|15.023020|0.036640|0.036601|0.041735|0.041818|0.049278|0.052207|0.052096|0.053995|0.066257|0.060369|0.083433|0.069814|0.061938|0.065967|0.123946|0.091170|0.091762|0.122789|0.255840|0.500000| |1.497457|1.523457|1.671773|1.824849|1.784808|1.606293|1.920001|3.014194|0.065617|2.135503|2.450918|2.709160|2.857871|0.089509|2.385563|2.950530|4.536532|4.871779|3.605018|2.921585|2.761821|3.075804|3.910663|4.461951|6.459969|10.783572|12.398282|17.529269|8.861124|0.174432|7.010220|5.988558|5.416629|12.510938|16.714767|0.038740|0.039798|0.046486|0.043311|0.050074|0.053934|0.055558|0.054990|0.073455|0.063645|0.084405|0.067695|0.060394|0.066139|0.114688|0.072063|0.066636|0.077562|0.116115|0.205411|0.500000| |1.521054|1.533276|1.664182|1.813695|1.797748|1.634354|1.933561|3.080197|0.066308|2.255868|2.676639|2.982623|2.975011|0.091280|2.423849|3.036459|4.602492|5.088968|3.731187|2.975572|2.797102|3.124959|4.036333|4.688844|7.328092|13.643527|12.542828|17.641071|8.845437|0.217833|6.551231|4.717468|4.387294|10.220124|16.197323|0.039536|0.040038|0.045865|0.044378|0.050870|0.053330|0.058477|0.058264|0.079900|0.070943|0.096988|0.074592|0.061961|0.065266|0.124021|0.073124|0.067154|0.078423|0.120692|0.181192|0.301681|0.500000| |1.327715|1.356668|1.467962|1.563037|1.521896|1.398213|1.595470|2.453253|0.053059|1.785954|2.030824|2.152564|2.169163|0.066006|1.876916|2.179032|3.449533|3.413173|2.521443|2.165669|2.104797|2.335370|2.800461|2.970392|3.783519|6.673774|6.414848|7.268154|8.675644|0.186324|17.572708|8.669615|5.750639|10.513281|13.935443|0.034713|0.035935|0.041112|0.037720|0.041945|0.044290|0.047526|0.046335|0.060773|0.054450|0.066488|0.054861|0.048379|0.051464|0.078011|0.054708|0.052431|0.061389|0.085271|0.119120|0.205853|0.198176|0.500000| |1.201921|1.219752|1.306166|1.385642|1.361937|1.264087|1.430055|2.176453|0.046422|1.594289|1.797002|1.917059|1.915684|0.056961|1.674368|1.959590|3.154040|3.059563|2.328065|2.048244|2.045064|2.313393|2.740754|2.765626|3.347987|5.672004|5.703114|5.624621|8.787789|0.227434|17.574292|8.802607|6.731707|11.385492|12.169691|0.031645|0.032409|0.036425|0.034356|0.038007|0.039670|0.042391|0.041937|0.052756|0.048704|0.058940|0.049839|0.043816|0.045841|0.068347|0.051540|0.051350|0.062262|0.086151|0.112215|0.142001|0.148540|0.302694|0.500000| |1.261069|1.293450|1.407529|1.501444|1.454012|1.328642|1.530799|2.313810|0.050044|1.640910|1.814036|1.935621|2.026200|0.061663|1.791073|2.079544|3.354758|3.227342|2.435123|2.138473|2.110651|2.349168|2.763190|2.847119|3.416822|5.687537|5.893249|5.650310|6.641047|0.136566|8.777220|17.556141|8.855425|12.347088|13.594653|0.032910|0.034272|0.039621|0.035778|0.040185|0.043231|0.043592|0.042784|0.053776|0.047927|0.058208|0.049698|0.046185|0.050276|0.071474|0.054063|0.052967|0.062479|0.084071|0.121713|0.186631|0.129841|0.218353|0.174274|0.500000| |1.146812|1.173051|1.263345|1.335360|1.299059|1.200978|1.358602|2.036670|0.043669|1.463201|1.611869|1.706814|1.753168|0.052450|1.565170|1.796907|2.932202|2.756542|2.095163|1.877775|1.882258|2.103266|2.424324|2.429047|2.825562|4.732419|4.732958|4.327810|5.688329|0.131003|8.670957|17.591134|8.709234|10.359638|11.875890|0.030136|0.031262|0.035527|0.032473|0.035946|0.038142|0.039088|0.038454|0.047392|0.043178|0.051263|0.044371|0.040833|0.043621|0.060445|0.047716|0.047819|0.057069|0.074709|0.098459|0.125964|0.106504|0.192822|0.219477|0.301442|0.500000| |1.159907|1.177412|1.270559|1.360574|1.336215|1.228298|1.422863|2.130827|0.045314|1.507256|1.648843|1.793929|1.888495|0.056075|1.681154|2.009486|3.310118|3.137197|2.489728|2.254100|2.321687|2.679124|3.108303|2.971318|3.317190|5.172692|5.820955|4.667456|5.950312|0.135091|5.726823|8.662263|17.620982|16.709548|12.180159|0.030421|0.031162|0.035473|0.033391|0.037810|0.040382|0.039719|0.039919|0.047788|0.043668|0.053589|0.046997|0.044046|0.047398|0.067284|0.056208|0.058557|0.073578|0.098583|0.136128|0.133887|0.104585|0.127143|0.136485|0.218324|0.193640|0.500000| 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