Version2.4 2021-05-26T21:17:30Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 11-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](c1ccc(cc1)C)NC(=O)C2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)Br C30979683 RHF 6-31G(d) (6D,7F) CC[C@@H](c1ccc(cc1)C)NC(=O)C2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)Br C01[X(C25H30Br1N4O2)] 180 C1 555 CC[C@@H](c1ccc(cc1)C)NC(=O)C1CC[NH+](CC1)Cc1onc(n1)c1ccc(cc1)Br CC[C@@H](c1ccc(cc1)C)NC(=O)C1CC[NH+](CC1)Cc1onc(n1)c1ccc(cc1)Br CC[C@H](NC(=O)C1CC[NH+](CC1)Cc2onc(n2)c3ccc(Br)cc3)c4ccc(C)cc4 InChIKey=SWOZUHFSELORNJ-QFIPXVFZSA-O InChI=1S/C25H29BrN4O2/c1-3-22(18-6-4-17(2)5-7-18)27-25(31)20-12-14-30(15-13-20)16-23-28-24(29-32-23)19-8-10-21(26)11-9-19/h4-11,20,22H,3,12-16H2,1-2H3,(H,27,31)/p+1/t22-/m0/s1 InChI=1/C25H29BrN4O2/c1-3-22(18-6-4-17(2)5-7-18)27-25(31)20-12-14-30(15-13-20)16-23-28-24(29-32-23)19-8-10-21(26)11-9-19/h4-11,20,22H,3,12-16H2,1-2H3,(H,27,31)/p+1/t22-/m0/s1/fC25H30BrN4O2/h27,30H/q+1 CC[C@@H](c1ccc(cc1)C)NC(=O)C2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)Br C01[X(C25H30Br1N4O2)] 180 C01 555 CC[C@@H](c1ccc(cc1)C)NC(=O)C1CC[NH+](CC1)Cc1onc(n1)c1ccc(cc1)Br CC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)[NH][C](=O)[C@@H]1CC[NH](CC1)CC1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)Br CC[C@H](NC(=O)C1CC[NH](CC1)CC2=N[C]([N]O2)[C]3[CH][CH][C](Br)[CH][CH]3)[C]4[CH][CH][C](C)[CH][CH]4 InChIKey=IZXWHXUAHUYWOY-QFIPXVFZSA-N InChI=1S/C25H30BrN4O2/c1-3-22(18-6-4-17(2)5-7-18)27-25(31)20-12-14-30(15-13-20)16-23-28-24(29-32-23)19-8-10-21(26)11-9-19/h4-11,20,22,30H,3,12-16H2,1-2H3,(H,27,31)/t22-/m0/s1 InChI=1/C25H30BrN4O2/c1-3-22(18-6-4-17(2)5-7-18)27-25(31)20-12-14-30(15-13-20)16-23-28-24(29-32-23)19-8-10-21(26)11-9-19/h4-11,20,22,30H,3,12-16H2,1-2H3,(H,27,31)/t22-/m0/s1/f/h27H 3331.8264969434 -3901.383605 1-A 37920.9284 129 426 555 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.13564 -64.54711 -58.68664 -58.68470 -58.68461 -20.80379 -20.62616 -15.86692 -15.74917 -15.71109 -15.68618 -11.50270 -11.47561 -11.45400 -11.45271 -11.45050 -11.43979 -11.38411 -11.38225 -11.38205 -11.38119 -11.35287 -11.35052 -11.33998 -11.33858 -11.32972 -11.32938 -11.30490 -11.30434 -11.30301 -11.30172 -11.29688 -11.29484 -11.29190 -11.28750 -11.28048 -9.79554 -7.54494 -7.53584 -7.53572 -3.28397 -3.27958 -3.27942 -3.26888 -3.26887 -1.68209 -1.51052 -1.49628 -1.40255 -1.33950 -1.32418 -1.26671 -1.25757 -1.22648 -1.21487 -1.17672 -1.16070 -1.15133 -1.12138 -1.10710 -1.08679 -1.08152 -1.06666 -1.04541 -1.03491 -1.00266 -0.98419 -0.97569 -0.96455 -0.92820 -0.91379 -0.91063 -0.90550 -0.88505 -0.87722 -0.87157 -0.86329 -0.85618 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1437.2212 1444.9273 1452.8259 1458.8435 1464.6643 1474.1284 1482.4097 1495.0879 1520.4493 1525.2549 1528.2542 1534.4032 1539.6406 1557.3516 1565.3896 1568.1974 1569.1035 1573.3116 1583.2147 1585.5562 1610.1757 1625.2692 1631.2974 1632.3888 1633.1655 1638.6540 1639.2002 1642.9006 1643.9117 1650.0742 1657.4717 1668.4306 1694.8992 1713.6270 1743.3217 1772.4859 1774.0252 1802.9002 1824.6434 1869.0349 1935.2119 3201.4017 3207.2285 3208.9178 3210.6737 3241.0642 3244.2502 3252.2260 3262.8687 3264.2933 3270.1932 3274.4128 3278.6685 3278.8763 3285.7517 3289.0286 3293.1169 3310.8358 3328.0144 3339.8235 3342.0787 3354.3197 3357.9349 3364.5739 3376.9622 3397.0124 3401.7304 3415.7975 3417.3611 3663.8265 3870.3624 5.7779 5.5459 5.4509 2.6822 3.9488 1.2537 5.0392 4.5357 5.0516 7.2953 5.9578 3.1470 4.7521 2.5039 3.1680 3.6775 5.5097 5.3177 5.2776 2.4229 2.1833 3.6680 2.7398 2.9326 3.1857 4.4461 4.5465 3.9022 2.9195 3.3121 3.4556 3.0573 6.6477 3.7510 2.9014 2.9248 2.2066 2.9475 5.0629 2.9800 1.9764 2.1842 2.6873 3.3080 3.6736 3.1111 3.3845 7.0876 6.7926 4.8056 5.6610 4.0135 3.2739 3.5756 4.2173 4.5541 1.8773 3.1266 2.9188 2.5154 1.9258 3.1410 1.5531 2.6336 1.2513 1.2477 1.6186 2.2050 2.2196 2.6342 2.3438 2.5794 2.6956 4.8685 1.4791 2.7607 1.5307 1.3771 2.0936 4.1431 1.3933 2.8971 2.1213 1.3719 2.4954 4.2046 3.6538 1.5466 4.0351 2.6226 1.7433 1.9618 1.9100 3.0703 2.2063 2.1946 2.2955 1.3944 3.8307 2.3691 1.1599 1.1732 2.9245 1.6856 2.1311 1.4419 1.2523 1.3059 1.2208 1.3165 2.0363 1.3282 1.3216 2.0130 1.2671 1.2731 1.2573 1.4483 1.8836 1.5777 1.5542 1.6826 1.4583 2.4597 1.2673 1.2939 1.6601 1.3680 1.9142 1.2764 1.1098 1.0780 1.1009 1.0519 1.0978 1.0928 1.0466 1.0938 1.0753 1.0947 2.4188 2.4498 1.9787 7.4030 5.3767 7.8811 5.4701 5.5064 10.5667 8.9924 1.0679 1.0383 1.0390 1.0865 1.0619 1.0625 1.0966 1.1013 1.0630 1.0667 1.1028 1.1012 1.0662 1.1031 1.1028 1.1029 1.0875 1.1105 1.1094 1.0882 1.1070 1.0893 1.0954 1.0957 1.0912 1.0906 1.0963 1.0968 1.0784 1.0786 0.0001 0.0003 0.0006 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14.6135 10.4758 10.8012 21.7484 19.8418 6.4488 6.2924 6.3036 6.5987 6.5722 6.5891 6.8338 6.9078 6.6737 6.7209 6.9663 6.9748 6.7537 7.0166 7.0290 7.0469 7.0234 7.2470 7.2908 7.1610 7.3385 7.2369 7.3057 7.3619 7.4190 7.4354 7.5364 7.5467 8.5294 9.5193 0.7627 0.5023 0.2913 0.7317 0.8192 0.4706 3.9595 0.6883 0.3621 0.2993 1.2441 2.3344 1.8120 2.6640 1.4473 4.5839 15.7660 6.2307 1.0427 2.3475 0.8133 1.4210 10.2080 2.6270 0.7711 0.4278 3.1694 4.2703 2.4147 6.0243 13.0026 7.7249 0.6233 0.9134 0.3963 0.2776 4.0155 5.1328 12.9003 25.1648 40.1916 50.9744 13.3687 12.1086 14.0482 6.0156 28.3143 0.8614 0.2631 4.1478 3.4930 3.0472 13.2208 6.4282 2.4851 2.5166 3.0139 16.1795 16.1490 26.3474 3.1828 11.7923 34.0911 9.4383 1.3493 0.0234 33.2268 11.9751 11.1121 152.3674 17.0326 83.7755 0.4871 21.2212 4.9435 13.8283 1.9773 0.3575 6.5114 31.8293 0.1728 1.3788 0.4088 0.0049 12.9057 4.3951 5.3186 8.4278 30.4917 5.1733 7.9756 3.1900 1.1254 62.9363 12.6069 3.3140 29.6648 5.7795 14.0947 3.5912 17.9018 4.5973 4.3099 63.1784 4.9778 76.6221 2.6155 15.8733 2.8554 3.0916 56.3385 29.3551 11.3025 36.7851 0.0885 32.4071 8.1370 20.5326 76.7774 51.6949 3.4329 45.8405 6.2005 187.3339 1.6025 1.5654 17.6720 47.3529 4.5161 130.3866 8.3621 11.1518 0.6172 6.1377 10.4149 4.2554 5.4052 20.7265 9.9035 28.3600 37.6325 27.5499 493.5120 22.4266 2.1034 17.6989 132.3118 5.2351 212.7466 248.3773 34.7626 37.4986 21.9510 20.2240 5.5508 1.9805 1.0979 25.1440 4.5682 5.8045 52.6016 53.9387 0.5259 21.1618 6.8266 6.6843 7.8980 6.1567 6.7905 19.4069 0.5692 11.2353 28.3368 11.6570 0.6745 0.9537 0.8451 0.5180 54.8776 28.5556 1.8878 3.5227 1.9294 4.4763 6.0088 1.1425 1.5489 2.2268 0.6040 0.1311 0.1754 0.4138 0.8233 0.4931 0.6495 0.6092 0.9930 0.4760 1.7898 0.0601 0.3537 0.2095 0.2867 0.6572 1.3509 2.5231 2.2241 1.3830 0.5525 1.0204 0.5766 1.0102 2.5963 3.4519 0.0537 0.1991 1.9410 0.4002 2.2799 2.2349 0.9904 3.6392 0.7275 0.4669 1.1255 0.5006 1.5432 7.8043 5.9744 4.2656 8.8105 1.3144 1.7871 1.5226 7.6476 10.3467 1.2304 2.2428 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 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 9109.3357 65386.5233 72238.8299 0.99992 0.01194 -0.00285 -0.01191 0.99987 0.01052 0.00297 -0.01049 0.99994 1 0.00951 0.00132 0.00120 0.19812 0.02760 0.02498 8.00 14.21 20.01 31.91 35.68 47.90 50.30 61.24 76.59 88.95 100.37 117.57 142.14 153.81 198.67 226.35 228.45 258.01 294.79 299.55 348.00 361.51 369.22 387.27 398.20 413.10 460.44 465.28 497.58 522.66 539.61 554.05 581.98 637.42 657.20 657.54 671.70 696.46 719.82 723.63 754.36 772.81 805.74 812.63 850.20 889.48 912.64 994.35 1013.14 1045.84 1120.23 1136.55 1153.67 1163.66 1174.82 1186.93 1207.37 1221.40 1224.47 1240.85 1266.89 1316.09 1329.98 1349.74 1371.88 1377.90 1384.72 1434.16 1439.38 1478.34 1479.40 1507.69 1517.10 1530.01 1557.86 1561.76 1571.66 1580.87 1587.97 1599.46 1606.63 1607.23 1613.02 1618.58 1645.54 1651.24 1665.17 1689.38 1691.56 1708.99 1725.32 1727.64 1735.28 1745.90 1752.93 1783.63 1802.48 1822.35 1852.39 1879.06 1885.50 1891.24 1897.72 1910.19 1931.37 1945.64 1987.22 2030.47 2049.96 2067.84 2078.93 2090.29 2098.95 2107.33 2120.94 2132.86 2151.10 2187.59 2194.50 2198.82 2207.66 2215.20 2240.68 2252.25 2256.29 2257.59 2263.64 2277.89 2281.26 2316.68 2338.40 2347.07 2348.64 2349.76 2357.66 2358.44 2363.77 2365.22 2374.09 2384.73 2400.50 2438.58 2465.53 2508.25 2550.21 2552.43 2593.97 2625.25 2689.12 2784.34 4606.10 4614.49 4616.92 4619.44 4663.17 4667.75 4679.23 4694.54 4696.59 4705.08 4711.15 4717.27 4717.57 4727.46 4732.18 4738.06 4763.55 4788.27 4805.26 4808.51 4826.12 4831.32 4840.87 4858.70 4887.54 4894.33 4914.57 4916.82 5271.43 5568.59 0.560481 0.589291 0.590235 0.491526 -3900.823124 -3900.794314 -3900.793370 -3900.892079 3.310716D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE CC[C@@H](c1ccc(cc1)C)NC(=O)C2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)Br C30979683 RHF 6-31G(d) (6D,10F) C1 497.155213 |X|Y|Z| 67.262037 28.418119 180.527948 70.140673 27 6 7 8 22 4 1 |36.858105| |12.465297|36.858105| |7.430909|12.421202|36.858105| |7.008341|8.916492|17.651934|0.500000| |4.862148|7.454609|12.523423|0.249404|36.858105| |3.896184|5.204877|7.560397|0.206640|13.748798|36.858105| |3.091253|3.948696|5.006722|0.134070|7.892495|13.724884|36.858105| |2.874037|3.693370|4.390738|0.110770|6.760919|7.884802|13.742660|36.858105| |3.212648|4.310341|4.989018|0.116686|7.891614|6.916577|8.003666|13.673493|36.858105| |4.142457|6.119160|7.476790|0.155422|13.675740|7.998131|6.916255|7.884211|13.791669|36.858105| |2.350223|2.878001|3.256853|0.084525|4.401413|5.003313|7.537047|12.609714|7.545131|5.012460|36.858105| |6.285585|7.747112|12.966164|0.259438|7.726336|5.511012|4.104182|3.767932|4.319565|6.051935|2.918024|53.358707| |4.805341|5.214577|7.727050|0.209015|5.805710|4.920329|3.791992|3.390753|3.660206|4.632921|2.710107|19.372820|36.858105| |4.338322|4.594487|6.720814|0.217185|5.373187|5.119491|3.896218|3.317095|3.395978|4.110535|2.677033|11.508074|15.834421|73.516695| |3.790594|3.932374|4.968354|0.130871|4.200294|3.674717|3.081915|2.886255|3.133016|3.756424|2.406545|10.612982|12.445844|14.371485|36.858105| |3.486221|3.355108|3.956316|0.110669|3.307368|3.011361|2.566747|2.386078|2.532246|2.952406|2.043090|7.369872|7.638343|11.770270|12.418723|36.858105| |2.783901|2.700103|3.063584|0.084461|2.700148|2.497968|2.210892|2.098590|2.219301|2.507584|1.843455|5.357285|4.931103|7.929381|7.500523|12.516207|36.858105| |2.438487|2.447615|2.831212|0.078044|2.614481|2.479641|2.243933|2.135841|2.225304|2.452342|1.898319|4.812672|4.436555|7.420861|6.451698|7.649879|12.637261|53.358707| |2.400888|2.409082|2.821655|0.079509|2.615252|2.535924|2.291158|2.145891|2.198035|2.409201|1.908875|4.692043|4.433371|7.889622|5.937625|7.195903|9.290269|25.636144|0.500000| |2.523812|2.631228|3.115103|0.083496|2.968150|2.785848|2.541766|2.453811|2.583281|2.838035|2.164933|5.407667|4.937236|7.859187|7.505086|6.514827|7.670716|17.175744|0.258442|36.858105| |3.005843|3.221965|4.067663|0.108471|3.846257|3.567950|3.139119|2.960634|3.126038|3.544262|2.516790|7.494789|7.655511|11.548891|12.407012|7.589139|6.515236|10.418413|0.200502|12.519608|36.858105| |2.075010|2.072377|2.327776|0.064018|2.185706|2.088830|1.931375|1.862855|1.934255|2.090919|1.690624|3.806626|3.302866|5.595795|4.359583|4.982633|7.676049|17.372615|0.260108|7.624008|4.971081|36.858105| |1.860253|1.883539|2.125635|0.058772|2.047919|1.998988|1.882952|1.817139|1.856891|1.966630|1.673603|3.379982|2.902610|5.058691|3.604789|3.865459|5.025227|10.545518|0.207641|6.264809|4.361939|12.739190|36.858105| |1.680935|1.710200|1.907185|0.052416|1.862207|1.821589|1.741255|1.700124|1.735779|1.814333|1.587755|2.983800|2.491952|4.324411|3.007153|3.124323|3.881300|7.187815|0.139557|4.857262|3.578370|7.673125|15.064641|53.358707| |1.585371|1.621411|1.816342|0.050333|1.795013|1.786305|1.725036|1.675558|1.685198|1.741329|1.579723|2.790582|2.329058|4.131740|2.712199|2.785897|3.274334|5.882654|0.122968|4.105542|3.255012|5.382041|9.248280|18.694650|36.858105| |1.664812|1.702767|1.930949|0.054102|1.905305|1.917641|1.842622|1.764530|1.757508|1.821290|1.653985|2.961238|2.518292|4.566128|2.901762|3.007382|3.457366|6.338596|0.142848|4.321146|3.536556|5.338815|8.842912|11.621374|14.837474|53.358707| |1.865617|1.895143|2.166956|0.060800|2.099366|2.088616|1.968754|1.872689|1.883589|1.986479|1.725092|3.401485|2.971077|5.363894|3.560687|3.816235|4.596979|9.374409|0.224815|5.716025|4.401328|7.956556|14.573818|11.969692|9.054916|18.707478|73.516695| |1.422492|1.459061|1.617827|0.044732|1.615231|1.614472|1.579612|1.546977|1.549629|1.581870|1.479928|2.445460|1.999559|3.546693|2.271672|2.300748|2.628055|4.441099|0.091830|3.207362|2.666444|3.878474|5.481733|10.339110|12.970583|10.665717|9.573679|36.858105| |1.346682|1.384671|1.536081|0.042725|1.545099|1.563491|1.542230|1.504599|1.489889|1.508502|1.452022|2.288954|1.864786|3.351885|2.068260|2.085370|2.313803|3.820077|0.080840|2.778668|2.412399|3.165242|4.205478|6.891242|7.672332|8.964568|7.995203|13.677144|36.858105| |1.232762|1.268323|1.394639|0.038707|1.409202|1.426695|1.417821|1.392300|1.377421|1.385147|1.357074|2.058352|1.654088|2.964632|1.813009|1.818171|1.994870|3.199094|0.066931|2.349059|2.078678|2.617680|3.280049|5.280993|5.081992|6.071295|6.043252|7.927814|13.808617|36.858105| |1.189069|1.221930|1.333241|0.036789|1.345290|1.350871|1.342614|1.329156|1.325166|1.332732|1.297611|1.970828|1.569759|2.784195|1.728959|1.730721|1.911823|3.029251|0.062162|2.233591|1.962304|2.511559|3.072716|5.073296|4.506025|5.123719|5.396300|6.904731|7.978231|13.737362|36.858105| |1.238738|1.270554|1.383775|0.037996|1.389024|1.381628|1.365483|1.356585|1.365083|1.380786|1.316105|2.064965|1.644905|2.888182|1.839093|1.844438|2.073363|3.303558|0.066593|2.432501|2.087450|2.817499|3.464959|6.037762|5.086853|5.367269|5.791767|7.926162|6.857269|7.897317|13.776205|36.858105| |1.354853|1.387963|1.522100|0.041789|1.519110|1.505266|1.476042|1.460253|1.474712|1.503300|1.402550|2.298847|1.852414|3.244021|2.108127|2.126211|2.439955|4.004141|0.080300|2.921424|2.427380|3.541019|4.622651|8.907076|7.704643|7.077081|7.446774|13.716210|7.914104|6.859669|7.980248|13.769913|36.858105| |1.067670|1.097132|1.186563|0.032724|1.201674|1.208618|1.208919|1.202496|1.196677|1.196120|1.185137|1.734864|1.365206|2.421626|1.482464|1.478907|1.609694|2.485204|0.050894|1.840300|1.654451|2.017327|2.358261|3.724251|3.114863|3.747935|4.151417|4.099293|4.614140|6.711156|10.089155|6.715591|4.612526|2539.412838| |17.566764|8.814256|5.448045|0.142447|4.048928|3.337168|2.757565|2.619354|2.931475|3.656236|2.188651|6.463502|3.802115|6.185971|3.181176|2.980373|2.471070|2.963928|0.059316|2.243594|2.599176|1.890755|1.702608|2.114014|1.465594|2.080809|3.019993|1.325393|1.256523|1.157091|1.120736|1.167410|1.270079|34.450899|0.500000| |17.548548|8.779689|6.763988|0.208905|4.553249|3.894307|3.062905|2.764850|2.980865|3.725188|2.277067|7.593065|4.665801|8.040104|3.613204|3.439495|2.726399|3.264247|0.066683|2.441535|2.908645|2.039206|1.839719|2.254324|1.573694|2.267689|3.317848|1.410810|1.342693|1.227680|1.178622|1.222386|1.336167|36.012044|0.301934|0.500000| |17.556071|8.743525|6.667413|0.171828|4.423432|3.559744|2.866191|2.691344|3.020874|3.864450|2.221842|9.393168|5.358459|8.170419|4.373445|4.086896|3.196809|3.689237|0.073222|2.778277|3.296019|2.284449|2.009848|2.454247|1.682081|2.398041|3.550507|1.498117|1.407228|1.282859|1.239683|1.298754|1.428679|37.686568|0.302073|0.301654|0.500000| |8.858519|17.566268|8.954586|0.211418|7.088225|5.348881|4.136266|3.844141|4.380111|5.903171|3.002897|7.682611|4.227940|7.024195|3.284163|2.864707|2.363241|2.968925|0.060151|2.336364|2.815129|1.873850|1.727465|2.151333|1.512219|2.162832|3.108445|1.371999|1.311600|1.207623|1.162535|1.202570|1.305488|35.732040|0.213861|0.210675|0.172726|0.500000| |8.841454|17.513789|8.811084|0.174243|6.683471|4.596068|3.705086|3.670549|4.532727|6.557551|2.889751|9.590470|4.731252|7.127384|3.824675|3.206764|2.648843|3.277827|0.064840|2.626846|3.164572|2.058362|1.866195|2.323182|1.608129|2.276172|3.298651|1.452354|1.372195|1.260578|1.221387|1.275297|1.391590|37.377197|0.213008|0.172829|0.209766|0.304956|0.500000| |3.904040|4.877267|7.032921|0.230205|8.927311|17.709374|8.934239|5.632760|4.974112|5.666506|4.088928|7.131649|5.013651|10.157660|3.659506|3.101276|2.539485|3.417331|0.072526|2.752960|3.522541|2.105246|2.016673|2.482842|1.798322|2.655850|3.792161|1.618645|1.574071|1.431652|1.348159|1.374133|1.499128|40.975264|0.091898|0.113814|0.098958|0.138932|0.114776|0.500000| |2.734832|3.336380|4.096596|0.115104|5.637235|8.940161|17.706400|8.924597|5.667992|4.973690|6.977572|4.725276|3.342001|6.306869|2.776166|2.375936|2.070580|2.887630|0.060830|2.371247|2.873243|1.843046|1.819042|2.297279|1.691364|2.473375|3.416568|1.557267|1.535446|1.415067|1.332990|1.345717|1.448483|40.969420|0.068470|0.076762|0.070776|0.097494|0.086398|0.216906|0.500000| |2.887138|3.739982|4.075819|0.096459|5.631909|4.973076|5.670789|8.903538|17.697047|8.956052|7.003673|5.044858|3.180995|5.199729|2.841267|2.325827|2.081580|2.847749|0.056903|2.430622|2.853009|1.846471|1.776673|2.284098|1.625128|2.283158|3.173931|1.506379|1.446038|1.345142|1.302528|1.344609|1.445717|40.232507|0.074871|0.073783|0.076315|0.105047|0.113188|0.107856|0.124303|0.500000| |4.379900|6.477473|6.889931|0.139676|8.864867|5.658995|4.972645|5.636622|8.985930|17.689973|4.101887|8.339925|4.489123|6.784694|3.793867|2.980797|2.551429|3.341270|0.065927|2.837156|3.470402|2.104759|1.954713|2.460960|1.715915|2.419332|3.460012|1.559045|1.475844|1.357478|1.314915|1.371003|1.493648|40.192260|0.109293|0.104503|0.115725|0.163842|0.222996|0.124067|0.107843|0.218176|0.500000| |2.277085|2.773527|3.021774|0.078695|3.961122|4.383222|6.095380|8.853673|6.442022|4.513495|17.539689|3.633530|2.453474|4.305962|2.182147|1.880385|1.701211|2.360992|0.048363|1.951346|2.240965|1.556267|1.535246|1.988401|1.451113|2.060287|2.802930|1.365497|1.341027|1.259908|1.209066|1.225781|1.300423|37.825350|0.059763|0.061274|0.059229|0.082104|0.077636|0.102027|0.160642|0.176599|0.106054|0.500000| |2.213265|2.680499|3.007856|0.077165|3.939871|4.221681|5.709561|8.833843|6.952152|4.662230|17.561749|3.800909|2.606412|4.505905|2.376744|2.009436|1.837403|2.595414|0.052866|2.199050|2.520677|1.710470|1.699652|2.211051|1.613562|2.281197|3.092759|1.518738|1.486296|1.393015|1.337771|1.359933|1.446682|41.615550|0.057492|0.059027|0.058927|0.076201|0.076218|0.097583|0.145658|0.204645|0.110791|0.302310|0.500000| |2.196508|2.631588|3.009987|0.080340|3.939036|4.719383|7.170162|8.836768|5.591137|4.176553|17.581969|3.704293|2.597884|4.666045|2.313906|1.988671|1.800921|2.547156|0.052778|2.120093|2.453545|1.671087|1.671207|2.159492|1.594712|2.287440|3.093499|1.498196|1.482381|1.386170|1.317387|1.327169|1.411291|40.972722|0.056675|0.059993|0.057887|0.076052|0.072133|0.112496|0.217895|0.141413|0.096348|0.302108|0.301612|0.500000| |5.796935|7.096825|8.988224|0.181059|6.594718|4.685804|3.728873|3.614377|4.331788|6.078896|2.845937|26.053596|9.460209|10.868027|7.467738|5.107068|3.919333|4.765956|0.091988|4.021367|5.332365|2.812745|2.474221|3.000514|2.037558|2.899156|4.335949|1.792231|1.665205|1.502563|1.449822|1.529017|1.701952|43.481569|0.128704|0.134918|0.183895|0.144260|0.209996|0.119400|0.087591|0.106992|0.190240|0.072663|0.077187|0.072721|0.500000| |3.846489|4.006186|4.772246|0.119160|4.059472|3.420569|2.918871|2.823615|3.165154|3.831328|2.365428|10.263912|8.772965|10.444815|17.522731|8.843736|6.723632|7.648799|0.135556|6.734482|8.838794|4.116794|3.364909|3.927255|2.561166|3.627800|5.694652|2.176086|1.967632|1.741934|1.681868|1.803194|2.057957|49.366545|0.091188|0.097849|0.126082|0.091647|0.113499|0.091877|0.072283|0.081384|0.112602|0.059990|0.065629|0.062286|0.240427|0.500000| |3.892868|3.550380|3.992866|0.111656|3.212530|2.874820|2.435168|2.272948|2.435257|2.871433|1.946174|7.328834|6.795350|10.347458|8.779945|17.570718|8.992487|7.601516|0.145618|4.893935|5.507448|4.147901|3.269802|3.715801|2.443643|3.537302|5.676792|2.061499|1.879521|1.659945|1.591505|1.694493|1.930845|46.822624|0.092314|0.106208|0.132598|0.083118|0.093996|0.082252|0.062433|0.062393|0.081859|0.050308|0.052973|0.052320|0.143108|0.215481|0.500000| |3.349089|3.218148|3.863102|0.113354|3.256321|3.072744|2.607384|2.371231|2.458516|2.833463|2.035104|6.762356|7.258270|13.450775|8.872778|17.573580|8.856703|9.330067|0.210066|5.672180|6.785491|4.618182|3.789518|4.140320|2.794161|4.229216|7.028975|2.302806|2.117518|1.838038|1.729332|1.822479|2.094855|50.262078|0.079322|0.095174|0.105638|0.077836|0.083280|0.090529|0.068029|0.062142|0.077599|0.051981|0.055097|0.055664|0.123441|0.174219|0.303899|0.500000| |2.741993|2.663273|2.948007|0.079347|2.611629|2.375372|2.119879|2.047641|2.198365|2.484970|1.805608|5.166878|4.461313|6.891711|6.712207|8.747125|17.602852|12.416753|0.181698|7.050330|5.755560|7.076985|4.624566|5.118909|3.097687|4.285364|7.137468|2.536136|2.212422|1.929761|1.877402|2.058800|2.414217|54.095252|0.068482|0.073055|0.088246|0.064509|0.074185|0.065989|0.054782|0.057983|0.071584|0.046462|0.050366|0.048606|0.109728|0.195660|0.213615|0.172673|0.500000| |2.584043|2.456538|2.732155|0.076629|2.409526|2.260385|2.012246|1.902796|1.992997|2.231174|1.687870|4.584160|4.101513|6.928855|5.471922|8.804739|17.625105|12.354534|0.222950|5.603681|4.890992|7.224838|4.831350|5.109568|3.195594|4.610004|7.962005|2.575454|2.277256|1.966560|1.882930|2.036914|2.389618|54.066783|0.064469|0.071356|0.081845|0.060482|0.066443|0.064517|0.052899|0.052064|0.062836|0.043567|0.046571|0.046042|0.092061|0.138246|0.213287|0.214940|0.300955|0.500000| |2.497185|2.600808|2.997534|0.078649|2.852896|2.618991|2.405192|2.371894|2.549110|2.805400|2.102455|5.221281|4.475027|6.856383|6.738315|5.776692|7.070444|12.421382|0.181936|17.604666|8.751956|7.030762|5.518389|6.275696|3.760572|5.102601|8.330962|3.035722|2.601572|2.239699|2.174355|2.403205|2.869495|61.494475|0.062314|0.065999|0.076987|0.063873|0.073656|0.070789|0.061821|0.067727|0.079808|0.052978|0.059870|0.056558|0.112834|0.196773|0.129685|0.132545|0.215119|0.144723|0.500000| |2.253785|2.370601|2.794135|0.075406|2.748275|2.645772|2.475983|2.401166|2.483797|2.653171|2.158218|4.637697|4.106288|6.845718|5.474347|4.886463|5.601049|12.320673|0.222773|17.642936|8.811708|7.147608|7.235072|7.785668|4.949989|7.116776|12.040553|3.761582|3.219744|2.666465|2.508815|2.733278|3.341679|68.970125|0.056188|0.060972|0.067654|0.059507|0.065702|0.072567|0.065024|0.065310|0.072741|0.053776|0.061341|0.059307|0.095000|0.138526|0.107717|0.127213|0.144507|0.126419|0.300839|0.500000| |2.891516|3.089455|3.967465|0.110684|3.802419|3.717402|3.265460|2.980406|3.034211|3.382402|2.541927|6.852904|7.257154|13.073061|8.856987|6.786574|5.683026|9.355302|0.211408|8.860651|17.566364|4.615923|4.297037|4.755042|3.311922|5.115888|8.320166|2.702455|2.493241|2.131902|1.979899|2.075588|2.405850|56.702434|0.069312|0.079776|0.086312|0.076384|0.082173|0.105393|0.084785|0.075862|0.089213|0.062616|0.069807|0.070114|0.127591|0.174026|0.138871|0.198104|0.132375|0.127625|0.172721|0.214747|0.500000| |2.954567|3.295221|4.198197|0.107959|4.225304|3.876371|3.484736|3.370275|3.610125|4.045974|2.839791|7.547480|6.822655|10.104529|8.772056|5.506769|4.889914|7.600493|0.145998|8.989766|17.570110|4.133708|3.807020|4.473331|3.035579|4.400542|6.771907|2.558681|2.333717|2.035759|1.931835|2.049600|2.355721|55.868908|0.071443|0.078266|0.088305|0.080523|0.091700|0.102208|0.087034|0.091592|0.109314|0.069138|0.080091|0.076114|0.154712|0.215125|0.123101|0.138930|0.129097|0.107716|0.213089|0.213811|0.303958|0.500000| |2.043078|2.046615|2.269002|0.061485|2.138251|2.018243|1.875658|1.834126|1.926553|2.080565|1.669494|3.720269|3.134621|5.172164|4.156115|4.529330|6.773038|12.286870|0.181309|7.108252|4.626657|17.659720|8.965063|9.696580|4.818171|6.076585|10.368620|3.682214|2.972883|2.515414|2.474398|2.831819|3.541291|68.214775|0.052084|0.055105|0.062692|0.051304|0.057231|0.055834|0.049412|0.051594|0.058888|0.042796|0.047246|0.045521|0.078103|0.115322|0.108684|0.111769|0.204614|0.170100|0.216399|0.182133|0.113923|0.111596|0.500000| |2.021531|1.984387|2.200380|0.061126|2.042079|1.956466|1.802332|1.729609|1.790901|1.940466|1.572505|3.553801|3.062176|5.266652|3.906011|4.757125|7.358417|12.372899|0.218805|5.585210|4.157410|17.607542|8.996888|8.518265|4.727931|6.485065|11.977964|3.543380|2.953857|2.473028|2.375278|2.643643|3.260161|65.701289|0.051413|0.055598|0.061955|0.049987|0.054437|0.055238|0.047979|0.047456|0.054309|0.040486|0.043948|0.043239|0.072429|0.102330|0.114548|0.125578|0.183865|0.231754|0.145728|0.143816|0.110404|0.096833|0.300452|0.500000| |1.381231|1.420975|1.586536|0.044423|1.597242|1.630308|1.607115|1.554211|1.527215|1.546516|1.497335|2.355697|1.933994|3.520036|2.125602|2.148292|2.353604|3.899169|0.084566|2.820370|2.492095|3.144490|4.165713|6.355465|7.065994|10.001899|8.518264|8.886436|17.742349|8.957468|5.667321|4.945772|5.634210|130.555562|0.035680|0.038450|0.039989|0.037447|0.038887|0.045889|0.044698|0.040918|0.041759|0.038326|0.042351|0.042706|0.047210|0.055473|0.053523|0.061454|0.061572|0.064470|0.071866|0.090860|0.073000|0.066581|0.080147|0.081903|0.500000| |1.183574|1.218685|1.338676|0.037276|1.357447|1.383280|1.381006|1.353386|1.330385|1.332064|1.326468|1.959087|1.569366|2.830656|1.698430|1.700676|1.840443|2.915042|0.061458|2.143417|1.935095|2.336771|2.858712|4.425657|4.127926|5.259545|5.370279|5.638993|8.926554|17.762795|8.912834|5.634784|4.948656|220.395787|0.030901|0.032838|0.034060|0.032378|0.033564|0.038650|0.038512|0.036064|0.036130|0.034272|0.037740|0.037818|0.039579|0.045212|0.043309|0.048051|0.049282|0.050499|0.056570|0.066969|0.055546|0.052811|0.062131|0.061810|0.215529|0.500000| |1.193119|1.222345|1.321997|0.036177|1.326168|1.313021|1.298712|1.296989|1.311049|1.325390|1.260983|1.969487|1.555825|2.716165|1.737103|1.739456|1.953190|3.058758|0.061010|2.258881|1.948019|2.601414|3.082573|5.260184|4.133863|4.493467|5.067132|5.639556|4.947360|5.633032|8.924792|17.762296|8.912437|220.430203|0.031359|0.032612|0.034754|0.032160|0.034211|0.036161|0.035467|0.036044|0.036724|0.032745|0.036272|0.035193|0.040710|0.047748|0.044748|0.047428|0.054480|0.053317|0.062950|0.069451|0.053324|0.053377|0.074007|0.068222|0.107462|0.124133|0.500000| 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