Version2.0 2020-01-13T13:14:21Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 15-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE c1ccc(cc1)CC2CC[NH+](CC2)CCCNC(=O)c3ccc4c(c3)NC(=O)[C@H](S4)N5CCOCC5 C20724753 RHF 6-31G(d) (6D,7F) c1ccc(cc1)CC2CC[NH+](CC2)CCCNC(=O)c3ccc4c(c3)NC(=O)[C@H](S4)N5CCOCC5 C01[X(C28H37N4O3S1)] 213 C1 618 O=C1Nc2cc(ccc2S[C@@H]1N1CCOCC1)C(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1 O=C1Nc2cc(ccc2S[C@@H]1N1CCOCC1)C(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1 O=C1Nc2cc(ccc2S[C@@H]1N3CCOCC3)C(=O)NCCC[NH+]4CCC(CC4)Cc5ccccc5 InChIKey=ORHQEQPZEFKXHY-NDEPHWFRSA-O InChI=1S/C28H36N4O3S/c33-26(29-11-4-12-31-13-9-22(10-14-31)19-21-5-2-1-3-6-21)23-7-8-25-24(20-23)30-27(34)28(36-25)32-15-17-35-18-16-32/h1-3,5-8,20,22,28H,4,9-19H2,(H,29,33)(H,30,34)/p+1/t28-/m0/s1 InChI=1/C28H36N4O3S/c33-26(29-11-4-12-31-13-9-22(10-14-31)19-21-5-2-1-3-6-21)23-7-8-25-24(20-23)30-27(34)28(36-25)32-15-17-35-18-16-32/h1-3,5-8,20,22,28H,4,9-19H2,(H,29,33)(H,30,34)/p+1/t28-/m0/s1/fC28H37N4O3S/h29-31H/q+1 c1ccc(cc1)CC2CC[NH+](CC2)CCCNC(=O)c3ccc4c(c3)NC(=O)[C@H](S4)N5CCOCC5 C01[X(C28H37N4O3S1)] 213 C01 618 O=C1Nc2cc(ccc2S[C@@H]1N1CCOCC1)C(=O)NCCC[NH+]1CCC(CC1)Cc1ccccc1 O=C1Nc2cc(ccc2S[C@@H]1N1CCOCC1)C(=O)NCCC[NH]1CC[C@H](CC1)Cc1ccccc1 O=C1Nc2cc(ccc2S[C@@H]1N3CCOCC3)C(=O)NCCC[NH]4CC[C@H](CC4)Cc5ccccc5 InChIKey=QPDAUVNLWWVIPF-NDEPHWFRSA-N InChI=1S/C28H37N4O3S/c33-26(29-11-4-12-31-13-9-22(10-14-31)19-21-5-2-1-3-6-21)23-7-8-25-24(20-23)30-27(34)28(36-25)32-15-17-35-18-16-32/h1-3,5-8,20,22,28,31H,4,9-19H2,(H,29,33)(H,30,34)/t28-/m0/s1 InChI=1/C28H37N4O3S/c33-26(29-11-4-12-31-13-9-22(10-14-31)19-21-5-2-1-3-6-21)23-7-8-25-24(20-23)30-27(34)28(36-25)32-15-17-35-18-16-32/h1-3,5-8,20,22,28,31H,4,9-19H2,(H,29,33)(H,30,34)/t28-/m0/s1/f/h29-30H 3738.3668640166 -1921.5891048 1-A 43037.9930 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| -92.01684 -20.62618 -20.60964 -20.59923 -15.84501 -15.68940 -15.67465 -15.62741 -11.45005 -11.43669 -11.43646 -11.43440 -11.42679 -11.38717 -11.37369 -11.37158 -11.37044 -11.36768 -11.36736 -11.36382 -11.35334 -11.33526 -11.33492 -11.32789 -11.32587 -11.32514 -11.32497 -11.32429 -11.32074 -11.31322 -11.31309 -11.31093 -11.31049 -11.31012 -11.30725 -11.30617 -9.02715 -6.70992 -6.70853 -6.70663 -1.49531 -1.48768 -1.47327 -1.44075 -1.34240 -1.34127 -1.31055 -1.26122 -1.24381 -1.23621 -1.20245 -1.19820 -1.15726 -1.13970 -1.10991 -1.10168 -1.09912 -1.09602 -1.08597 -1.06054 -1.03212 -1.01680 -1.01129 -0.98207 -0.95127 -0.94862 -0.93947 -0.93589 -0.92774 -0.90940 -0.89517 -0.88307 -0.86471 -0.86164 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1.2286 7.9839 1.5560 12.6059 18.8637 5.6423 0.7931 4.2224 2.7944 6.2548 0.4572 1.1311 1.6863 2.7360 0.5218 6.4705 3.4221 0.9988 11.8472 2.5767 5.8235 3.5715 1.3479 5.0776 1.7921 4.5228 21.9725 23.1515 11.8454 20.8733 5.8879 14.7993 24.3518 4.3914 6.8613 5.3152 0.5618 4.8224 11.1840 8.7345 8.7003 289.7799 31.3976 81.2587 28.2336 9.1018 79.4932 88.5606 7.0801 15.5974 3.6706 108.9157 111.9983 89.9566 22.5370 24.5915 62.1118 18.0697 58.9350 48.9311 44.3647 115.4777 104.8107 76.9563 89.2118 17.2749 145.3382 95.4113 9.2604 75.3321 46.8644 58.5962 43.5791 98.4901 52.1142 54.6425 80.5452 251.4428 76.6139 19.0301 63.1865 40.9730 0.7459 0.7330 0.7499 0.7370 0.7454 0.6818 0.7490 0.5158 0.7500 0.7122 0.7421 0.5377 0.4737 0.7486 0.3137 0.0861 0.6499 0.7484 0.1890 0.6908 0.4300 0.5300 0.5260 0.2999 0.2794 0.7158 0.5384 0.4394 0.5971 0.7183 0.2635 0.5456 0.6180 0.5667 0.7061 0.4531 0.2642 0.4413 0.0428 0.6937 0.1541 0.7081 0.5169 0.4281 0.1207 0.6330 0.1795 0.7498 0.6819 0.1491 0.3700 0.7240 0.7213 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0.5723 0.3520 0.2788 0.5249 0.6940 0.4631 0.4640 0.5090 0.5468 0.6350 0.7486 0.1834 0.1161 0.2157 0.2163 0.1869 0.1784 0.8545 0.8459 0.8571 0.8486 0.8541 0.8108 0.8565 0.6806 0.8571 0.8319 0.8520 0.6993 0.6429 0.8562 0.4776 0.1585 0.7878 0.8561 0.3179 0.8171 0.6014 0.6928 0.6894 0.4614 0.4368 0.8344 0.6999 0.6105 0.7477 0.8361 0.4171 0.7060 0.7639 0.7234 0.8277 0.6236 0.4179 0.6123 0.0820 0.8192 0.2670 0.8291 0.6815 0.5996 0.2153 0.7752 0.3044 0.8570 0.8108 0.2595 0.5401 0.8399 0.8381 0.8542 0.4131 0.8571 0.7901 0.2451 0.6160 0.4810 0.4922 0.8322 0.8288 0.2601 0.5011 0.2126 0.5896 0.6832 0.1516 0.7676 0.6342 0.1130 0.6990 0.6346 0.8565 0.7904 0.0773 0.7002 0.7538 0.8174 0.6934 0.8222 0.4168 0.8470 0.6565 0.5934 0.3450 0.7810 0.1810 0.8056 0.6345 0.8139 0.2541 0.7653 0.4893 0.8282 0.7976 0.6661 0.3062 0.6533 0.8571 0.4288 0.1227 0.4736 0.7730 0.8518 0.5329 0.1785 0.8565 0.8531 0.5207 0.8294 0.8500 0.5715 0.8447 0.6980 0.2362 0.8558 0.2742 0.8503 0.8366 0.2552 0.4985 0.5335 0.3399 0.4013 0.7760 0.6011 0.4979 0.2947 0.8497 0.7808 0.8571 0.3745 0.8486 0.8208 0.7114 0.6929 0.8524 0.4142 0.6916 0.5978 0.8570 0.8352 0.8537 0.5548 0.6829 0.6051 0.6179 0.6589 0.6294 0.8107 0.7792 0.8399 0.8544 0.5148 0.8459 0.7244 0.8476 0.8500 0.7994 0.8563 0.3538 0.3939 0.4103 0.8562 0.7950 0.8307 0.6119 0.4451 0.5629 0.8531 0.6536 0.7534 0.3864 0.4879 0.3813 0.2432 0.4131 0.7978 0.7682 0.4588 0.3010 0.0900 0.1091 0.2091 0.8452 0.5285 0.6899 0.7067 0.8213 0.4016 0.2838 0.2916 0.6966 0.3335 0.7280 0.5207 0.4361 0.6884 0.8194 0.6330 0.6339 0.6746 0.7070 0.7767 0.8562 0.3099 0.2081 0.3549 0.3556 0.3150 0.3027 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 6 6 6 6 6 6 6 7 1 6 6 6 6 6 7 6 8 6 6 6 6 6 6 7 6 8 6 1 16 7 6 6 8 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 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 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 31.97207 14.00307 12.00000 12.00000 15.99491 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 10835.9365 70362.3650 76908.2301 0.99998 -0.00632 0.00111 0.00632 0.99998 0.00079 -0.00111 -0.00079 1.00000 1 0.00799 0.00123 0.00113 0.16655 0.02565 0.02347 8.86 16.67 19.06 35.09 48.56 62.44 68.67 75.29 79.46 98.12 115.97 126.18 134.54 151.04 200.71 216.12 231.39 237.70 264.26 308.38 326.08 334.55 361.21 370.05 379.09 391.62 411.27 426.87 450.07 481.29 513.62 537.34 541.23 547.38 588.85 626.15 632.54 656.23 661.22 682.22 688.79 707.82 728.40 730.77 737.12 761.76 792.37 796.30 808.20 812.82 873.03 918.48 930.64 937.71 952.47 979.65 1005.28 1056.30 1123.15 1131.74 1140.89 1161.68 1167.82 1183.32 1213.43 1219.68 1235.45 1247.56 1267.13 1290.36 1295.78 1307.57 1352.75 1364.93 1375.44 1380.32 1396.71 1411.12 1438.09 1457.74 1471.18 1481.70 1491.40 1501.39 1507.57 1524.83 1549.02 1561.84 1568.06 1589.00 1598.81 1615.18 1626.06 1629.31 1632.52 1633.83 1635.59 1648.47 1672.05 1683.78 1707.24 1713.25 1723.74 1734.20 1745.31 1778.63 1785.42 1794.69 1812.65 1822.21 1840.77 1843.52 1857.78 1865.43 1876.04 1896.03 1899.61 1903.92 1932.31 1950.56 1961.39 1967.86 1990.91 2003.67 2025.20 2031.05 2039.21 2051.27 2059.98 2068.97 2081.86 2091.69 2108.31 2114.32 2125.10 2127.35 2140.05 2140.31 2166.55 2169.43 2188.57 2192.53 2203.28 2209.75 2224.53 2237.57 2244.90 2251.08 2259.02 2274.03 2286.16 2287.10 2295.05 2332.78 2340.75 2351.44 2353.86 2357.85 2359.48 2362.10 2368.27 2372.09 2375.15 2375.26 2381.30 2394.62 2396.47 2404.90 2408.72 2446.59 2540.06 2568.25 2592.72 2605.06 2773.64 2874.14 4558.47 4567.64 4589.77 4601.73 4602.65 4609.45 4615.62 4622.14 4651.70 4666.38 4670.13 4690.80 4691.49 4700.34 4707.06 4707.71 4712.41 4715.01 4729.58 4737.89 4742.85 4744.06 4774.95 4780.18 4791.58 4813.12 4818.12 4820.82 4850.49 4857.94 4865.33 4884.15 4885.21 4887.99 5298.37 5529.89 5601.82 0.677620 0.708681 0.709626 0.608686 -1920.911484 -1920.880423 -1920.879479 -1920.980419 3.385544D-04 MUNgauss RevisionA2.0 retrievium 13-Jan-2020 DUDE c1ccc(cc1)CC2CC[NH+](CC2)CCCNC(=O)c3ccc4c(c3)NC(=O)[C@H](S4)N5CCOCC5 C20724753 RHF 6-31G(d) (6D,10F) C1 509.258638 |X|Y|Z| 191.667959 70.182958 37.086771 79.310996 34 6 7 8 16 28 4 1 1 |36.858105| |13.767838|36.858105| |7.933634|13.731295|36.858105| |6.820064|7.890882|13.715893|36.858105| |7.934097|6.890448|7.969424|13.683245|36.858105| |13.734322|7.955717|6.890525|7.891607|13.767376|36.858105| |4.421399|5.002267|7.530685|12.570856|7.548324|5.011133|36.858105| |3.719520|4.038097|5.397215|7.441460|5.856929|4.223397|12.379350|36.858105| |2.890657|3.107172|3.924978|4.881702|4.140712|3.212921|7.519607|12.430668|36.858105| |2.507741|2.645779|3.172727|3.738664|3.369584|2.758258|4.887165|7.507718|12.506366|36.858105| |2.492638|2.674997|3.175181|3.549193|3.147102|2.659263|4.347870|6.427874|7.623949|12.662883|53.358707| |2.422925|2.654484|3.180617|3.456209|2.980867|2.535861|4.281737|5.876267|7.146357|9.328854|25.684268|0.500000| |2.953123|3.184993|3.794269|4.220342|3.714049|3.138451|4.870650|7.510467|6.531860|7.684945|17.225413|0.258983|36.858105| |3.648483|4.114729|5.355924|6.143374|4.838673|3.867554|7.458150|12.436940|7.638976|6.534941|10.383407|0.198705|12.507328|36.858105| |2.136707|2.252359|2.571363|2.808592|2.589043|2.265056|3.255043|4.344464|4.962216|7.659845|17.241794|0.259879|7.573152|4.940176|36.858105| |2.011778|2.141350|2.403311|2.526620|2.317611|2.080607|2.825705|3.553417|3.806781|4.955644|10.281356|0.202013|6.151161|4.280610|12.483187|36.858105| |1.737370|1.827884|2.014335|2.108337|1.970162|1.795119|2.325831|2.810366|3.039902|3.842248|6.730390|0.133937|4.167031|3.195380|7.552120|12.418410|36.858105| |1.629903|1.723569|1.877645|1.925252|1.795200|1.659431|2.087314|2.444061|2.582316|3.078650|5.244666|0.108957|3.471409|2.803740|5.015103|7.747758|13.177997|53.358707| |1.575661|1.682738|1.839644|1.867686|1.722475|1.591897|2.035500|2.338068|2.494082|2.890740|4.834664|0.105447|3.167269|2.667549|4.290135|6.091768|7.855949|19.015515|36.858105| |1.620491|1.743084|1.930210|1.966582|1.793210|1.640464|2.182184|2.508726|2.743587|3.180045|5.315869|0.121023|3.332628|2.841882|4.594913|6.200617|7.054203|11.610922|15.814721|73.516695| |1.449553|1.546093|1.667664|1.672325|1.550534|1.451528|1.793087|2.011226|2.108290|2.367597|3.827825|0.082873|2.610216|2.276172|3.231265|4.225252|5.045574|10.633036|12.746256|14.302857|36.858105| |1.419224|1.505731|1.604382|1.600069|1.496081|1.415246|1.688506|1.884496|1.936006|2.156318|3.468105|0.073567|2.448454|2.141241|2.902923|3.745512|4.371842|8.902740|7.507456|9.401667|13.705978|36.858105| |1.311485|1.389170|1.467777|1.454670|1.365115|1.301262|1.522972|1.672979|1.710062|1.871786|2.942632|0.062391|2.098278|1.879289|2.400668|2.951432|3.327014|6.057553|5.025801|7.138361|7.951599|13.791486|36.858105| |1.242153|1.318828|1.395873|1.381750|1.293311|1.231374|1.452518|1.580196|1.628429|1.766109|2.735358|0.058555|1.928879|1.754750|2.200664|2.636204|2.937451|5.106627|4.455348|6.781116|6.845919|7.906278|13.724882|36.858105| 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|1.069112|1.137615|1.205304|1.191048|1.112319|1.058488|1.259287|1.333615|1.393560|1.470254|2.183237|0.047273|1.518346|1.435002|1.691433|1.893462|2.024558|3.144826|2.703505|4.756987|3.234400|3.027341|3.423127|4.550295|5.365920|4.138248|11.651462|15.991008|73.516695| |1.105541|1.175274|1.235983|1.214140|1.136962|1.089186|1.269692|1.350271|1.389109|1.469903|2.215819|0.047634|1.570654|1.474187|1.725003|1.971500|2.107328|3.371054|2.853037|4.779986|3.615806|3.697910|4.681786|6.814606|6.342287|4.378412|10.383644|12.453320|14.308230|36.858105| |1.040561|1.102156|1.155245|1.136244|1.068435|1.026033|1.185522|1.256077|1.291795|1.363497|2.037084|0.043577|1.445490|1.361689|1.583219|1.787143|1.910962|3.008676|2.496152|4.205792|3.066235|3.146800|3.886482|5.219256|4.874575|3.609303|7.976138|9.179408|13.643581|17.664526|0.500000| |1.129813|1.194732|1.253328|1.236099|1.163822|1.116483|1.288651|1.384424|1.418162|1.518565|2.309318|0.049121|1.645090|1.520642|1.829149|2.122847|2.318592|3.813965|3.154899|5.030675|4.191008|4.728981|6.962751|10.795215|6.928260|4.722185|8.554447|6.807048|8.781326|10.301058|0.226208|388.023441| |1.133025|1.210612|1.270144|1.237448|1.154233|1.108997|1.288188|1.360019|1.389155|1.454728|2.196215|0.047436|1.571989|1.491298|1.684484|1.920871|2.004703|3.172862|2.675168|4.549244|3.295550|3.370636|4.108957|5.364211|5.083327|3.862141|7.764699|7.797724|11.092683|13.328033|0.260378|48.000017|53.358707| |1.084066|1.154394|1.201401|1.166570|1.093544|1.057708|1.204121|1.264649|1.281212|1.335018|2.005073|0.042990|1.450972|1.383703|1.530776|1.730444|1.794254|2.804560|2.296599|3.887459|2.755367|2.904335|3.522654|4.229053|3.807867|3.065292|5.504580|5.099231|8.009842|7.863552|0.209548|40.003729|17.796006|36.858105| |1.091856|1.167263|1.211133|1.167614|1.091618|1.059114|1.200086|1.249292|1.259102|1.298262|1.943289|0.041790|1.415631|1.366399|1.463567|1.640868|1.671247|2.572473|2.095633|3.605204|2.438176|2.530431|2.929955|3.348287|3.145919|2.672838|4.520396|3.969394|6.601072|5.108177|0.136042|28.171376|10.668002|12.530002|36.858105| |1.180831|1.270409|1.319486|1.263988|1.175109|1.139968|1.297050|1.349284|1.353049|1.390291|2.097536|0.045338|1.537719|1.489174|1.568860|1.771064|1.779814|2.746599|2.248138|3.879318|2.604097|2.698817|3.069382|3.415450|3.233420|2.818482|4.486969|3.722101|6.049750|4.537412|0.113263|26.581778|9.255509|7.921644|13.609928|73.516695| |1.241324|1.342428|1.407292|1.350610|1.247100|1.201227|1.398161|1.460193|1.474762|1.518844|2.305470|0.050323|1.674649|1.617654|1.724521|1.962436|1.969638|3.063077|2.573062|4.490642|3.009650|3.027150|3.395915|3.884774|3.855001|3.355042|5.409909|4.411905|7.034957|5.073796|0.118908|28.312796|10.694228|6.785352|8.215512|24.245946|36.858105| |1.237034|1.331285|1.401606|1.358044|1.257628|1.206057|1.414551|1.496012|1.522207|1.591001|2.431960|0.052967|1.748906|1.660246|1.853611|2.142681|2.200987|3.516819|3.015600|5.145082|3.735694|3.789927|4.490087|5.582270|5.426068|4.328805|7.511144|6.198206|8.840112|7.717696|0.157655|40.425402|17.822127|7.911483|6.773559|14.088142|12.524140|36.858105| |17.725672|8.914010|5.642080|4.925112|5.643973|8.904072|3.538723|3.091433|2.491716|2.212984|3.014384|0.059876|2.592839|3.080788|1.938454|1.845832|1.614025|2.077756|1.475801|2.681659|1.369523|1.349677|1.254873|1.188691|1.202663|1.287472|1.542208|1.071764|1.822017|1.063734|0.027880|7.736700|1.485817|1.049794|1.059333|2.033862|1.195681|1.188428|0.500000| |8.918000|17.720494|8.919935|5.629730|4.961365|5.651034|4.084219|3.426549|2.747727|2.387117|3.338505|0.068450|2.884720|3.608210|2.097958|2.032902|1.748720|2.273602|1.642034|3.015504|1.523641|1.490007|1.383265|1.315832|1.339522|1.438733|1.718607|1.192904|2.025736|1.181696|0.030786|8.514763|1.666356|1.171618|1.191445|2.313751|1.370984|1.349389|0.214733|0.500000| |5.650129|8.932726|17.694121|8.905815|5.652821|4.959459|6.974672|5.156568|3.943875|3.180706|4.420734|0.093217|3.808343|5.407541|2.613000|2.477844|2.067103|2.643170|1.926891|3.624467|1.747992|1.671484|1.529292|1.460365|1.511457|1.652138|1.937048|1.328400|2.255183|1.297638|0.033590|9.298682|1.823611|1.262862|1.277866|2.487940|1.500955|1.487592|0.124242|0.216103|0.500000| |5.648814|4.958858|5.653008|8.891793|17.686328|8.945064|7.002823|5.937476|4.363579|3.563846|4.348162|0.082545|3.666322|4.553600|2.646102|2.317481|1.984062|2.433631|1.706060|3.159502|1.528615|1.471175|1.339945|1.269988|1.306836|1.429728|1.671882|1.142952|1.945000|1.113658|0.029118|8.122847|1.530887|1.064158|1.057938|2.015492|1.203588|1.219994|0.124255|0.107630|0.124049|0.500000| |8.908558|5.652751|4.961384|5.628414|8.930581|17.720195|4.091395|3.630652|2.879608|2.537731|3.308225|0.063899|2.822831|3.319700|2.115714|1.942207|1.698119|2.136770|1.499346|2.732429|1.372167|1.343289|1.238795|1.171798|1.191212|1.285019|1.525726|1.053461|1.792444|1.038026|0.027240|7.586532|1.434634|1.008086|1.007571|1.920006|1.133716|1.140540|0.214633|0.124165|0.107640|0.216315|0.500000| |3.984292|4.263128|5.781948|8.911540|6.968408|4.681641|17.537797|8.891938|7.076083|4.611728|5.257452|0.104801|4.076679|5.486542|2.996873|2.573560|2.168687|2.642822|1.895277|3.614816|1.675718|1.575972|1.428175|1.368837|1.433297|1.585510|1.845066|1.253231|2.140873|1.205277|0.031383|8.680531|1.658842|1.140359|1.135375|2.169078|1.312403|1.328946|0.090689|0.098431|0.147784|0.203309|0.110710|0.500000| |3.977352|4.759710|7.261980|8.896797|5.610913|4.192247|17.533000|8.842791|6.861119|4.555512|5.732315|0.121829|4.545197|6.828878|3.160824|2.810212|2.314389|2.860993|2.084754|4.018919|1.841263|1.721659|1.556177|1.493474|1.570403|1.744710|2.017467|1.367511|2.329495|1.314594|0.034023|9.412127|1.823820|1.248438|1.249397|2.409760|1.468802|1.478239|0.090541|0.113238|0.221582|0.141504|0.096461|0.304177|0.500000| |3.801755|3.887367|4.870362|6.902768|6.439905|4.563041|8.890149|17.501218|8.914597|6.861418|7.785589|0.136575|6.870979|8.924147|4.178838|3.373869|2.721762|3.200608|2.211434|4.150583|1.911699|1.809810|1.609771|1.513418|1.572074|1.759586|1.986042|1.335554|2.255760|1.290250|0.033455|9.471479|1.761995|1.209326|1.191198|2.276995|1.377261|1.415296|0.088181|0.090644|0.122225|0.199164|0.111855|0.213476|0.174182|0.500000| |2.769570|2.908886|3.597304|4.556215|4.061610|3.140616|6.824877|8.780145|17.567199|8.992162|7.591515|0.145185|4.897243|5.525927|4.141164|3.233384|2.701564|3.147673|2.237113|4.348506|1.916165|1.766436|1.574881|1.508107|1.598700|1.802890|2.048040|1.370433|2.336190|1.301392|0.033794|9.424469|1.767439|1.201579|1.181320|2.244128|1.369829|1.411587|0.066695|0.071295|0.098402|0.124314|0.079531|0.211240|0.167800|0.214991|0.500000| |2.744803|3.031045|3.864182|4.538990|3.708434|2.955451|6.931004|8.805082|17.504909|8.874887|9.300473|0.208453|5.690113|6.815753|4.597176|3.724855|2.989801|3.523805|2.566305|5.124664|2.172535|1.972344|1.746269|1.677196|1.796097|2.049204|2.295046|1.525740|2.592794|1.441902|0.037154|10.366425|1.970505|1.328712|1.310269|2.511007|1.550006|1.593613|0.066098|0.075850|0.113165|0.104635|0.073140|0.177871|0.207722|0.173909|0.304004|0.500000| |2.507077|2.576928|3.020851|3.611041|3.418910|2.812760|4.486127|6.748408|8.779269|17.605059|12.433904|0.182156|7.030815|5.764553|7.077864|4.583727|3.687679|3.996836|2.690342|5.116806|2.229075|2.062593|1.796495|1.684909|1.772532|2.029099|2.222794|1.469236|2.474015|1.400162|0.036224|10.367319|1.879945|1.275164|1.237267|2.345946|1.430813|1.501122|0.061753|0.064190|0.081883|0.103375|0.073123|0.120429|0.111138|0.201563|0.214447|0.173137|0.500000| |2.216648|2.336132|2.757951|3.171244|2.884551|2.412754|4.057160|5.470307|8.782855|17.626446|12.380549|0.224584|5.614232|4.901866|7.223151|4.773948|3.919038|4.240242|2.969383|5.929060|2.414049|2.164524|1.879979|1.790118|1.924351|2.236139|2.431632|1.592161|2.692138|1.493432|0.038517|10.924523|1.999813|1.341260|1.299677|2.462474|1.519038|1.598993|0.054998|0.059352|0.077692|0.084652|0.062304|0.110230|0.109150|0.140084|0.213228|0.215213|0.301281|0.500000| |2.954686|3.069790|3.545568|4.043128|3.783796|3.222275|4.476420|6.758726|5.772014|7.041135|12.440434|0.182175|17.601544|8.775866|7.009874|5.481833|3.971939|4.453019|2.909076|5.315112|2.428162|2.314128|1.994108|1.824621|1.879607|2.144166|2.311357|1.531639|2.546099|1.486490|0.038203|11.156479|2.015091|1.375202|1.337760|2.566922|1.559034|1.631778|0.072536|0.076537|0.095255|0.106706|0.082145|0.107871|0.111003|0.202179|0.129336|0.132530|0.212961|0.144303|0.500000| |2.788957|3.036786|3.514491|3.692935|3.266320|2.873187|4.045379|5.478455|4.900543|5.611819|12.352818|0.224003|17.662671|8.806189|7.085365|7.082392|4.554754|5.325432|3.535533|6.481418|2.903467|2.747765|2.324396|2.107534|2.176486|2.519023|2.637862|1.733839|2.854180|1.685507|0.042826|12.647969|2.302880|1.559305|1.518701|2.952880|1.813229|1.900951|0.069142|0.078368|0.099893|0.087771|0.072125|0.094989|0.108930|0.140433|0.107864|0.127749|0.144137|0.126703|0.301262|0.500000| |3.421120|4.029905|5.340459|5.577914|4.219014|3.478390|6.874976|8.810031|6.825882|5.703869|9.324852|0.209247|8.878737|17.497945|4.584632|4.204425|3.150525|3.853226|2.772484|5.347370|2.372814|2.208658|1.942314|1.827247|1.918189|2.179435|2.402434|1.602551|2.684373|1.545164|0.039488|11.225071|2.141748|1.453034|1.441991|2.812289|1.731933|1.766899|0.081046|0.101420|0.165164|0.108140|0.082784|0.141522|0.206356|0.174011|0.139372|0.199471|0.132596|0.128053|0.173107|0.215480|0.500000| |4.318383|4.910863|6.267640|6.821192|5.445722|4.486060|6.755166|8.789921|5.528255|4.897566|7.593688|0.145346|8.989726|17.595736|4.117234|3.756798|2.893963|3.539447|2.461753|4.566201|2.145006|2.055454|1.819792|1.691349|1.741078|1.948501|2.172902|1.461968|2.445424|1.428034|0.036716|10.509606|1.975061|1.357193|1.345260|2.611712|1.582919|1.615142|0.099769|0.117475|0.166698|0.134673|0.104542|0.138817|0.167029|0.215184|0.123267|0.139354|0.129090|0.107869|0.213893|0.213956|0.304071|0.500000| |2.149309|2.223539|2.503545|2.767170|2.623604|2.307356|3.137321|4.195383|4.585139|6.922224|12.403693|0.182238|7.062245|4.625711|17.608178|8.716753|6.511021|6.079700|3.706211|6.744809|2.907319|2.694065|2.254148|2.052873|2.143012|2.513132|2.605066|1.691423|2.799156|1.617250|0.041493|12.293823|2.145285|1.445647|1.381268|2.620165|1.603359|1.719993|0.054360|0.057190|0.069272|0.075496|0.060564|0.081090|0.082359|0.118834|0.110237|0.112691|0.210812|0.173726|0.216022|0.178335|0.113636|0.111419|0.500000| |1.969499|2.071594|2.362256|2.585777|2.391004|2.091674|3.035767|3.918398|4.778006|7.427827|12.473738|0.222113|5.595228|4.164407|17.617119|8.848756|7.179252|6.505443|4.253648|8.424973|3.189909|2.800758|2.334998|2.176208|2.344905|2.821653|2.874712|1.839333|3.057843|1.721302|0.044005|12.883384|2.271780|1.509150|1.438842|2.724024|1.689573|1.822099|0.049807|0.053757|0.066930|0.068463|0.054559|0.079622|0.082783|0.104157|0.115203|0.126166|0.185160|0.234830|0.145682|0.143671|0.110600|0.096975|0.301812|0.500000| |2.013821|2.178873|2.467637|2.555016|2.296230|2.058602|2.883720|3.550570|3.839747|4.745131|9.763084|0.227279|5.794371|4.342418|8.873546|17.587506|8.954115|9.909646|6.835868|13.836759|4.603911|3.902870|3.075337|2.791634|3.019081|3.804574|3.545523|2.224655|3.607461|2.097448|0.052369|15.802055|2.804387|1.836026|1.748649|3.384238|2.140054|2.333034|0.051218|0.057893|0.072084|0.063079|0.052928|0.072405|0.081782|0.090492|0.089579|0.109294|0.115707|0.129123|0.133995|0.188244|0.125863|0.104470|0.173204|0.206242|0.500000| |2.107614|2.238089|2.482436|2.582391|2.384339|2.165923|2.808231|3.514799|3.550239|4.410540|8.912600|0.169026|6.493943|4.409321|8.778664|17.584807|8.871262|9.463993|5.335948|8.996112|4.003979|3.766097|2.977813|2.601899|2.677532|3.215826|3.125039|2.002441|3.238828|1.939711|0.048870|15.016495|2.591149|1.732885|1.647670|3.177515|1.962753|2.132421|0.053891|0.059167|0.070621|0.065638|0.056165|0.070220|0.076840|0.094155|0.083957|0.095086|0.117505|0.112839|0.165630|0.234240|0.117897|0.112021|0.214376|0.173458|0.301603|0.500000| |1.704694|1.771471|1.932975|2.035045|1.933173|1.772088|2.218032|2.679061|2.854368|3.607994|6.059093|0.115036|3.916504|3.001529|6.716982|8.804159|17.587833|12.617513|5.798242|9.069469|4.266283|3.960794|3.098622|2.709810|2.801468|3.391860|3.257134|2.057566|3.329742|1.965670|0.049999|15.562914|2.537523|1.690001|1.572384|2.957817|1.816743|2.021858|0.044181|0.046947|0.054437|0.054440|0.046963|0.057823|0.060446|0.073808|0.071536|0.076285|0.100483|0.100896|0.109129|0.116969|0.080219|0.076840|0.187131|0.174076|0.174686|0.215993|0.500000| |1.661820|1.747695|1.935188|2.038552|1.903209|1.724471|2.280209|2.735708|3.062281|3.905836|6.475823|0.131534|3.796738|3.009551|7.099981|8.837382|17.573228|12.469155|7.257273|13.204431|4.736933|3.929745|3.090642|2.827896|3.088126|3.927664|3.635739|2.244944|3.655680|2.078934|0.052596|16.003777|2.673599|1.747746|1.627378|3.059714|1.912265|2.135829|0.042837|0.046374|0.055276|0.053585|0.045375|0.059803|0.063340|0.073227|0.076599|0.084526|0.102745|0.116415|0.100137|0.110168|0.083073|0.074758|0.165439|0.224285|0.210506|0.174086|0.301853|0.500000| |1.547891|1.624850|1.750521|1.790771|1.687494|1.574330|1.917098|2.221834|2.317880|2.727605|4.509623|0.091976|3.078548|2.524011|4.206434|5.889638|9.077571|26.088895|9.380399|10.955109|7.398428|7.256819|4.855533|3.911878|3.932259|4.928812|4.237066|2.597497|4.060991|2.505164|0.062431|20.835622|3.171258|2.078876|1.887081|3.552362|2.199849|2.546071|0.040531|0.043861|0.049980|0.046734|0.041630|0.049773|0.053323|0.060102|0.058362|0.064030|0.073688|0.076260|0.082570|0.095703|0.070116|0.066132|0.109814|0.111409|0.149464|0.159968|0.235656|0.192328|0.500000| |1.479075|1.563074|1.660111|1.658470|1.557773|1.476893|1.739799|1.957677|1.989773|2.231578|3.629615|0.075776|2.608101|2.245407|3.074658|4.046007|4.719642|9.738507|6.836173|8.600663|8.844715|17.732968|8.981292|5.647943|4.940789|5.632211|4.938324|3.063275|4.604410|3.120425|0.075702|27.896269|3.967247|2.598810|2.309127|4.397558|2.715627|3.261630|0.039095|0.042870|0.047766|0.042551|0.038992|0.044941|0.048901|0.052597|0.050261|0.055708|0.059867|0.061501|0.069140|0.082394|0.063611|0.060309|0.080476|0.080584|0.113009|0.117789|0.122589|0.111978|0.241616|0.500000| |1.282386|1.352720|1.417991|1.401591|1.322853|1.269437|1.454217|1.591081|1.610522|1.753711|2.740855|0.057566|1.984701|1.785535|2.221277|2.691765|2.988576|5.243605|4.084068|5.956353|5.652058|8.937933|17.733791|8.948314|5.651169|4.969836|5.695194|3.774416|5.435437|4.296261|0.102656|47.448098|5.254924|3.506326|2.911855|5.384803|3.219050|4.117993|0.034244|0.037508|0.040866|0.036029|0.033674|0.037896|0.041105|0.042780|0.041332|0.045419|0.047126|0.048597|0.052869|0.061055|0.050947|0.048503|0.058771|0.059561|0.076649|0.076913|0.079338|0.076491|0.118966|0.217088|0.500000| |1.368687|1.467068|1.593641|1.599055|1.472540|1.371090|1.737000|1.915055|2.053943|2.264398|3.531147|0.078407|2.341805|2.112432|2.869872|3.456113|3.900063|6.596543|7.269041|13.545872|8.956564|5.655556|4.970292|5.639532|8.912429|17.739704|9.884058|4.813891|7.286891|3.886302|0.091338|27.722099|4.770277|2.797229|2.497862|4.675868|3.151796|3.892879|0.035849|0.040206|0.046793|0.040399|0.035941|0.045550|0.050235|0.049990|0.052410|0.060096|0.058243|0.065755|0.059935|0.070011|0.062173|0.054626|0.070736|0.082251|0.108376|0.087290|0.091897|0.112930|0.121908|0.124020|0.107847|0.500000| |1.185837|1.264914|1.355844|1.350947|1.254802|1.181765|1.447590|1.558467|1.652083|1.775396|2.674343|0.058436|1.818975|1.687828|2.113651|2.417066|2.653767|4.235633|3.895916|6.941851|4.830735|4.044555|4.283403|5.776166|9.259937|7.411433|25.987439|9.607658|14.303482|5.659684|0.132020|33.858628|6.270303|3.436695|2.943667|5.217429|3.525238|4.539010|0.031339|0.034931|0.039701|0.034396|0.031161|0.038326|0.041857|0.040995|0.042919|0.048191|0.046289|0.051313|0.047283|0.053641|0.049445|0.044345|0.053740|0.060376|0.073034|0.063132|0.066398|0.076151|0.083714|0.091680|0.098254|0.222334|0.500000| |1.099200|1.167934|1.211734|1.176316|1.105598|1.071995|1.209522|1.274534|1.284943|1.343181|2.026181|0.043236|1.475620|1.400569|1.553263|1.766001|1.835022|2.888517|2.336414|3.892172|2.824424|3.081853|3.838281|4.448030|3.765609|3.050739|5.137940|4.477500|6.847761|6.818672|0.177917|43.553919|12.255456|17.468190|8.879507|12.483688|5.838507|6.974938|0.029614|0.032929|0.035280|0.029874|0.028413|0.031757|0.034706|0.033963|0.033421|0.036845|0.035771|0.037334|0.038979|0.044258|0.040689|0.038313|0.040923|0.042292|0.051723|0.049548|0.048282|0.049200|0.060091|0.077327|0.110381|0.075843|0.088662|0.500000| |1.023124|1.085412|1.128351|1.099293|1.034178|1.000795|1.135167|1.190635|1.209528|1.260745|1.879749|0.040164|1.355743|1.293537|1.437905|1.611633|1.680993|2.605807|2.117944|3.595591|2.513869|2.632680|3.164287|3.795705|3.464961|2.802577|5.153662|4.915870|8.134714|7.346832|0.238128|37.186544|12.467622|17.570390|8.903969|10.177076|5.064066|5.707610|0.027554|0.030550|0.032849|0.028030|0.026567|0.029986|0.032627|0.031715|0.031653|0.034781|0.033545|0.035289|0.035845|0.040229|0.037589|0.035217|0.037862|0.039565|0.047211|0.044674|0.044228|0.045766|0.053859|0.065799|0.087821|0.071855|0.090914|0.300367|0.500000| |1.057238|1.126838|1.162759|1.119456|1.050677|1.023887|1.144455|1.188138|1.191939|1.226347|1.829310|0.039141|1.340383|1.296869|1.375543|1.534001|1.559232|2.383826|1.913576|3.281463|2.200663|2.309707|2.659192|2.952872|2.736679|2.365243|3.865957|3.314956|5.571564|4.184585|0.115580|24.944237|7.692583|8.855217|17.616095|16.901616|5.895256|5.044286|0.028595|0.032011|0.033973|0.028273|0.027118|0.030108|0.033004|0.031578|0.031137|0.034330|0.032597|0.034008|0.035345|0.039882|0.037866|0.035637|0.036268|0.037476|0.045091|0.043009|0.041048|0.042067|0.048824|0.059474|0.074935|0.061438|0.070742|0.217712|0.210268|0.500000| |1.063257|1.137389|1.182489|1.141176|1.065833|1.032402|1.176363|1.219983|1.234843|1.269041|1.887835|0.040695|1.367930|1.326363|1.416858|1.576160|1.603720|2.446840|2.001155|3.487334|2.300363|2.336688|2.655603|3.060857|2.983447|2.557138|4.437510|3.967996|6.938636|4.787665|0.131300|25.235079|9.528122|8.874456|17.516712|16.548770|7.322295|5.895348|0.028632|0.032233|0.034706|0.028722|0.027279|0.031007|0.034105|0.032259|0.032275|0.035810|0.033528|0.035418|0.035869|0.040528|0.038957|0.036160|0.037080|0.038901|0.046763|0.043667|0.041837|0.043724|0.049572|0.059144|0.072201|0.067681|0.081960|0.173993|0.218062|0.300151|0.500000| |1.327674|1.445177|1.516657|1.445737|1.327393|1.278593|1.493605|1.557385|1.563607|1.602527|2.449469|0.053736|1.792898|1.740787|1.815430|2.074416|2.047331|3.173878|2.663009|4.676234|3.058400|3.064547|3.328939|3.644990|3.641494|3.321211|4.910441|3.774316|6.031358|4.149272|0.098176|25.092110|7.703472|5.045213|5.892952|16.918722|17.605629|8.856397|0.035473|0.041150|0.045185|0.035421|0.033384|0.038720|0.043760|0.040619|0.040127|0.045789|0.041777|0.044272|0.046063|0.054262|0.052149|0.047430|0.046707|0.049056|0.063366|0.057957|0.052205|0.054837|0.062748|0.077414|0.087562|0.087109|0.090611|0.130811|0.110660|0.132279|0.148269|0.500000| |1.205997|1.304956|1.371453|1.318173|1.215736|1.168635|1.369974|1.423472|1.446171|1.482765|2.230996|0.048846|1.608656|1.563569|1.661268|1.868826|1.874874|2.878647|2.425979|4.312590|2.786929|2.730617|3.005425|3.476479|3.601236|3.168084|5.319579|4.438098|7.482702|4.766597|0.115379|25.369204|9.570107|5.916270|7.325445|16.550503|17.511646|8.874726|0.032240|0.036995|0.040703|0.032637|0.030638|0.035865|0.040115|0.037219|0.037459|0.042411|0.038703|0.041400|0.041566|0.047971|0.046608|0.042324|0.042827|0.045553|0.056720|0.051442|0.047977|0.051122|0.057088|0.068080|0.078381|0.085179|0.099225|0.134404|0.133139|0.148243|0.219794|0.300101|0.500000| 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