Version2.0 2020-01-16T21:27:33Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 14-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CSc1ccc(cc1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F C39667400 RHF 6-31G(d) (6D,7F) CSc1ccc(cc1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F C01[X(C28H31F1N3O3S1)] 195 C1 606 CSc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F CSc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F CSc1ccc(CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4oc(cc4)c5ccc(F)cc5)cc1 InChIKey=BEGULWMGDKCNLZ-QHCPKHFHSA-O InChI=1S/C28H30FN3O3S/c1-36-22-8-2-19(3-9-22)16-31-26(33)23-17-32(18-28(23)12-14-30-15-13-28)27(34)25-11-10-24(35-25)20-4-6-21(29)7-5-20/h2-11,23,30H,12-18H2,1H3,(H,31,33)/p+1/t23-/m0/s1 InChI=1/C28H30FN3O3S/c1-36-22-8-2-19(3-9-22)16-31-26(33)23-17-32(18-28(23)12-14-30-15-13-28)27(34)25-11-10-24(35-25)20-4-6-21(29)7-5-20/h2-11,23,30H,12-18H2,1H3,(H,31,33)/p+1/t23-/m0/s1/fC28H31FN3O3S/h30-31H/q+1 CSc1ccc(cc1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F C01[X(C28H31F1N3O3S1)] 195 C01 606 CSc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2+]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F CSc1ccc(cc1)CNC(=O)[C@@H]1CN(CC21CC[NH2]CC2)C(=O)c1ccc(o1)c1ccc(cc1)F CSc1ccc(CNC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)c4oc(cc4)c5ccc(F)cc5)cc1 InChIKey=OPCWBIIYVZSCIT-QHCPKHFHSA-N InChI=1S/C28H31FN3O3S/c1-36-22-8-2-19(3-9-22)16-31-26(33)23-17-32(18-28(23)12-14-30-15-13-28)27(34)25-11-10-24(35-25)20-4-6-21(29)7-5-20/h2-11,23H,12-18,30H2,1H3,(H,31,33)/t23-/m0/s1 InChI=1/C28H31FN3O3S/c1-36-22-8-2-19(3-9-22)16-31-26(33)23-17-32(18-28(23)12-14-30-15-13-28)27(34)25-11-10-24(35-25)20-4-6-21(29)7-5-20/h2-11,23H,12-18,30H2,1H3,(H,31,33)/t23-/m0/s1/f/h31H 3992.6584793735 -1963.0704489 1-A 23061.9413 134 472 606 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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| 9.5626 13.4990 16.4403 19.3783 29.4138 30.6663 33.5513 46.8307 51.9728 64.2973 73.9302 81.4153 97.8496 120.9362 129.1521 148.0553 159.6144 179.6621 195.5410 199.5817 213.3852 221.7739 248.9454 253.2991 267.7069 277.4775 283.6860 298.2916 301.6067 323.4057 342.8592 378.1798 382.4534 396.0248 399.9907 413.1829 432.4581 450.9900 454.6170 463.2562 470.0340 477.0375 493.2941 494.1474 523.4224 536.5184 554.0279 585.0598 588.8930 634.2586 661.4984 672.8768 685.6858 694.6222 697.9479 699.8605 731.3935 758.3512 792.6524 797.8404 799.8117 801.9118 836.1634 845.2419 858.5116 869.8307 877.9367 900.7419 913.3322 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3260.3070 3274.8726 3280.2585 3290.0083 3294.7156 3296.8021 3303.1112 3317.5617 3321.8674 3325.1196 3334.7244 3342.1082 3353.3929 3361.0049 3380.2555 3386.7509 3389.1071 3405.4286 3409.9847 3410.8004 3452.2329 3470.0506 3659.8361 3729.1166 3881.2578 7.0303 6.3857 3.6546 6.0213 6.5189 4.1332 3.7142 4.5087 5.3364 4.9793 5.1748 8.3841 5.6003 6.2776 4.4676 5.3700 4.1066 3.9491 3.9113 3.2281 3.6950 5.0706 1.6368 3.1253 2.8045 2.6842 4.1369 5.8799 4.5607 3.3462 6.4005 2.7513 2.2016 3.5069 6.5859 3.8292 6.3519 3.0224 3.9071 3.0277 4.0125 3.3420 2.0690 2.7228 2.6776 2.6602 2.2645 2.7535 2.8995 4.7935 5.1293 4.6487 3.3754 6.6636 5.5302 5.5637 4.1579 4.6225 4.5971 3.6866 3.9429 4.1261 5.0529 5.5358 5.1983 3.0029 1.7850 6.6491 2.5112 1.3124 1.6912 1.3437 1.4965 1.2990 2.5089 1.6761 4.2622 2.7207 6.2955 1.4322 2.0977 1.7310 1.6384 1.3620 1.3709 1.4242 1.9643 1.4471 1.3640 1.3570 2.2913 2.2258 2.3523 2.6339 1.5934 2.4709 2.2378 2.2370 3.3573 3.4280 3.2257 3.3810 1.6532 2.2108 1.9132 1.6702 1.9310 1.1778 2.4053 2.6856 1.1811 2.5101 1.3468 2.3665 1.7242 1.5416 1.6923 1.8396 1.3784 2.1628 2.8292 5.1458 1.7483 1.3218 1.2890 1.2883 1.2778 1.3273 1.3048 1.5285 1.7348 2.4965 1.2601 1.5807 1.7651 1.4581 2.3887 1.8063 1.2281 1.8583 1.7490 3.1970 1.3771 1.0513 1.0574 1.0859 1.0945 1.0905 1.0956 1.1636 2.7389 1.0896 2.2017 1.1064 2.2195 5.0023 5.7122 6.6739 6.4600 5.3184 5.8552 1.0800 9.1560 12.0509 1.0839 1.0728 1.0307 1.0637 1.0601 1.0619 1.0644 1.0632 1.0645 1.1083 1.0996 1.0942 1.1085 1.1041 1.1084 1.1055 1.1116 1.1100 1.0896 1.0913 1.0952 1.0907 1.0900 1.0965 1.0964 1.0927 1.0970 1.1019 1.0571 1.0951 1.0795 0.0004 0.0007 0.0006 0.0013 0.0033 0.0023 0.0025 0.0058 0.0085 0.0121 0.0167 0.0327 0.0316 0.0541 0.0439 0.0694 0.0616 0.0751 0.0881 0.0758 0.0991 0.1469 0.0598 0.1181 0.1184 0.1218 0.1962 0.3082 0.2444 0.2062 0.4433 0.2318 0.1897 0.3241 0.6208 0.3852 0.6999 0.3622 0.4758 0.3828 0.5223 0.4481 0.2966 0.3917 0.4322 0.4512 0.4095 0.5553 0.5924 1.1362 1.3224 1.2401 0.9350 1.8943 1.5872 1.6056 1.3105 1.5663 1.7018 1.3826 1.4861 1.5633 2.0815 2.3302 2.2574 1.3386 0.8106 3.1784 1.2342 0.6628 0.8687 0.6915 0.7876 0.6847 1.3456 0.9044 2.4587 1.5805 3.8401 0.9047 1.3704 1.1445 1.1138 0.9298 0.9405 0.9847 1.3774 1.0230 0.9673 0.9647 1.6558 1.6220 1.7154 1.9305 1.1765 1.8395 1.6936 1.7074 2.6880 2.7885 2.6349 2.8212 1.3872 1.9454 1.7317 1.5427 1.8542 1.1429 2.3353 2.6410 1.2058 2.5729 1.3885 2.4811 1.8141 1.6541 1.8265 2.0197 1.5344 2.4264 3.2197 5.9450 2.0686 1.6209 1.5922 1.5994 1.5937 1.6680 1.6566 2.0036 2.3239 3.3489 1.7142 2.1647 2.4429 2.0585 3.3915 2.5678 1.7604 2.6924 2.5407 4.6842 2.0313 1.6238 1.6655 1.7202 1.7475 1.7477 1.7820 1.9003 4.4862 1.8032 3.6534 1.8484 3.7995 8.8114 10.4281 12.4883 12.4254 10.3024 11.4819 2.1203 19.5671 25.9334 6.5245 6.5230 6.3491 6.5977 6.5906 6.6244 6.6658 6.7185 6.7485 7.0683 7.0329 7.0067 7.1259 7.1598 7.2063 7.2017 7.2829 7.3049 7.2192 7.2632 7.3733 7.3712 7.3767 7.4918 7.5111 7.4894 7.7031 7.8174 8.3424 8.9727 9.5814 0.0516 0.5063 1.8928 0.1188 1.0606 1.7731 1.8147 0.6350 5.3790 9.8850 8.1222 5.5242 2.3877 1.1776 1.3723 6.8286 3.4447 6.4725 6.2589 3.4969 1.1875 9.3577 0.6621 4.9184 4.8350 5.6972 4.9274 3.2449 3.0581 3.9825 3.0356 8.7795 5.1212 1.9031 7.2640 4.8811 8.9097 6.9671 2.3071 0.2301 16.8539 19.1004 26.2641 14.5654 4.3797 6.1077 3.4426 13.9760 14.0260 12.4642 5.3592 9.8118 4.2810 0.9088 1.1481 0.4889 9.9853 6.2682 5.8225 7.2757 7.2608 1.6228 11.3006 38.9526 8.7861 19.6045 2.8121 12.1299 23.2850 71.4809 39.3481 9.9658 15.8514 6.1154 2.0101 60.9650 22.2490 3.2493 18.0452 2.0077 5.8572 9.1967 6.7635 1.2055 8.4161 1.5791 8.2079 6.9601 1.7291 0.0584 25.2809 1.3730 0.8911 13.9742 42.6826 0.7895 5.0268 5.4714 19.0509 5.7761 20.5753 30.9574 4.3545 21.8161 1.9855 15.0623 14.0624 17.8191 23.1770 0.5559 3.2437 21.9722 9.3092 2.8495 1.0663 21.2344 40.5740 51.7434 5.2390 11.5470 56.4679 99.2089 31.5823 1.8781 11.1964 13.8263 17.6000 9.4142 3.7568 118.8200 56.5927 12.0739 29.0434 60.6446 94.8901 26.7349 164.0145 216.3864 18.2116 22.3474 14.0639 18.0990 67.6293 10.6656 31.0012 0.3747 4.9710 3.5178 51.7793 16.2839 313.5151 4.9229 96.8294 19.1257 710.0743 62.1253 3.9359 11.0799 94.8852 33.7758 86.4289 112.0257 324.0318 522.3395 4.5654 35.3274 25.7466 10.7115 23.6649 20.8630 11.1844 7.1998 2.8920 14.0787 5.0044 27.2037 25.1167 3.1266 10.5549 5.6736 4.9554 5.4629 19.4376 15.2431 8.2361 6.4226 5.2802 5.6310 1.9794 8.5196 2.9194 0.9204 68.6550 90.3614 46.5632 0.6061 4.4491 3.4084 4.0741 3.5348 7.0720 1.2662 3.2052 0.4681 1.0502 0.4170 0.8717 1.9733 0.7795 0.7560 1.1347 0.1706 2.3473 0.7637 0.0826 0.6548 0.8751 1.1806 0.8775 2.1235 0.9158 0.5584 0.4189 1.0109 2.9298 1.4736 0.5874 0.3137 1.4389 3.2363 1.8792 3.2486 0.2444 0.6982 0.9265 0.6277 0.8742 0.9567 0.5300 0.7439 1.3177 1.1809 0.6697 0.1421 3.2538 0.8263 2.2920 1.8009 6.0827 5.8225 4.8765 6.0591 1.5925 7.9527 9.9474 7.3746 2.0327 3.8294 3.4130 14.7424 1.4901 2.5375 20.2249 7.2211 2.5308 2.5672 2.5308 2.1570 2.8641 1.3493 0.2438 7.2065 3.7525 22.7299 9.5480 8.0078 2.8517 4.2781 4.6148 2.1879 3.7601 4.3851 7.9315 0.1586 0.2384 11.4482 5.8212 1.6642 2.8662 97.7153 11.3209 3.9657 11.1778 6.3191 6.2832 15.5125 16.8286 7.5921 24.7561 7.5370 3.8189 13.2049 13.4278 13.6795 11.2657 17.0936 13.7483 2.2987 5.2314 2.2363 8.7352 10.8898 7.9669 4.6597 4.6024 50.9443 9.2478 6.2007 3.2437 6.3590 8.9105 21.9052 1.8468 2.3676 4.7316 6.9882 10.2434 3.4230 6.0757 4.1246 0.4962 11.8717 16.9637 2.2123 0.6663 1.6473 21.3883 0.4990 25.2525 10.8760 24.2160 1.0390 4.9402 8.4896 33.0759 399.8514 4.8237 4.1784 5.7605 6.9212 806.9378 6.7456 33.1624 50.2778 123.6430 402.2625 8.2639 3.4629 81.7153 23.8618 68.9407 124.2637 68.1824 83.9906 22.1499 83.2287 96.7892 79.6869 44.6504 51.5385 102.4739 26.8957 47.8005 62.7952 117.5393 75.5149 42.4341 56.8309 64.5613 96.7962 21.4447 57.1516 77.8521 153.7946 80.7394 72.8255 105.2418 66.6382 73.2204 27.7874 0.7055 0.7372 0.7206 0.7498 0.6941 0.7164 0.7429 0.6392 0.5287 0.6937 0.7457 0.7235 0.7426 0.6800 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0.4623 0.4743 0.4783 0.4365 0.7495 0.7480 0.2006 0.3351 0.1842 0.0251 0.1272 0.0242 0.2703 0.0819 0.1628 0.0939 0.6873 0.3058 0.2491 0.6382 0.7237 0.6961 0.6447 0.6616 0.6537 0.4504 0.3706 0.1989 0.7043 0.6941 0.1784 0.2195 0.2211 0.5691 0.2089 0.1121 0.5322 0.1323 0.8273 0.8487 0.8376 0.8570 0.8194 0.8347 0.8525 0.7799 0.6917 0.8192 0.8544 0.8396 0.8523 0.8096 0.8483 0.4421 0.4985 0.5610 0.7987 0.8570 0.5111 0.6081 0.3668 0.7884 0.2219 0.8418 0.5831 0.8427 0.1874 0.7292 0.8570 0.7568 0.8441 0.4966 0.8531 0.7397 0.8337 0.5553 0.8126 0.6599 0.8570 0.5748 0.8149 0.7909 0.8263 0.7601 0.5519 0.2971 0.7764 0.3270 0.8570 0.4836 0.4805 0.8351 0.5554 0.8018 0.0847 0.8483 0.5319 0.3564 0.8343 0.6208 0.1461 0.6695 0.1433 0.8275 0.7850 0.1990 0.2686 0.6579 0.1687 0.8435 0.7531 0.8544 0.2345 0.5947 0.3531 0.8427 0.2076 0.8443 0.6361 0.8017 0.7016 0.8441 0.8549 0.8127 0.7951 0.8481 0.6456 0.8571 0.8561 0.5383 0.7586 0.8432 0.4867 0.1362 0.5998 0.5836 0.2983 0.8422 0.6736 0.2043 0.8563 0.3140 0.8374 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 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 15646.2161 28827.9805 39949.6217 0.99995 -0.00142 0.01033 0.00144 1.00000 -0.00138 -0.01033 0.00140 0.99995 1 0.00554 0.00300 0.00217 0.11535 0.06260 0.04518 13.76 19.42 23.65 27.88 42.32 44.12 48.27 67.38 74.78 92.51 106.37 117.14 140.78 174.00 185.82 213.02 229.65 258.49 281.34 287.15 307.01 319.08 358.18 364.44 385.17 399.23 408.16 429.18 433.94 465.31 493.30 544.12 550.27 569.79 575.50 594.48 622.21 648.87 654.09 666.52 676.27 686.35 709.74 710.97 753.09 771.93 797.12 841.77 847.29 912.56 951.75 968.12 986.55 999.41 1004.19 1006.94 1052.31 1091.10 1140.45 1147.91 1150.75 1153.77 1203.05 1216.11 1235.21 1251.49 1263.16 1295.97 1314.08 1332.08 1343.36 1344.66 1359.84 1360.86 1372.70 1376.93 1423.64 1428.64 1463.95 1489.73 1515.01 1524.13 1545.50 1548.72 1552.55 1558.59 1569.58 1576.02 1578.49 1580.38 1593.41 1600.12 1600.70 1604.77 1610.65 1617.28 1630.66 1637.57 1677.21 1690.56 1694.11 1712.23 1717.04 1758.34 1783.31 1801.44 1836.74 1846.41 1846.95 1858.79 1893.92 1897.73 1903.25 1919.29 1922.63 1941.62 1947.30 1964.07 1977.63 1985.35 1999.59 2014.75 2038.93 2075.73 2083.26 2088.53 2093.36 2101.26 2112.04 2146.07 2169.46 2171.00 2186.28 2193.49 2205.13 2227.14 2233.49 2234.90 2244.19 2256.20 2259.20 2268.91 2276.53 2329.56 2352.47 2359.19 2368.44 2373.02 2390.49 2395.40 2398.94 2411.34 2414.59 2422.73 2452.43 2487.75 2532.61 2564.08 2599.60 2608.85 2624.86 2626.41 2740.18 2749.73 4598.83 4621.94 4652.20 4668.29 4673.64 4681.76 4690.85 4711.81 4719.56 4733.59 4740.36 4743.36 4752.44 4773.23 4779.43 4784.11 4797.92 4808.55 4824.78 4835.74 4863.43 4872.78 4876.17 4899.65 4906.21 4907.38 4966.99 4992.63 5265.69 5365.37 5584.26 0.598001 0.628880 0.629825 0.529249 -1962.472448 -1962.441569 -1962.440624 -1962.541200 3.373336D-04 MUNgauss RevisionA2.0 retrievium 16-Jan-2020 DUDE CSc1ccc(cc1)CNC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)c4ccc(o4)c5ccc(cc5)F C39667400 RHF 6-31G(d) (6D,10F) C1 508.207017 |X|Y|Z| 119.932318 85.264545 37.522270 72.666002 31 6 7 8 27 3 1 |36.858105| |10.546830|388.023441| |6.744185|76.347742|36.858105| |4.614449|50.116477|13.636515|36.858105| |3.644007|33.833899|7.908139|13.835712|36.858105| |3.537268|29.590177|6.786962|7.894545|13.660112|36.858105| |4.274499|33.181140|7.915384|6.910377|7.998462|13.778520|36.858105| |6.194714|48.256592|13.749487|7.959127|6.897447|7.883415|13.709543|36.858105| |2.783103|22.254417|4.413208|5.018759|7.546395|12.617771|7.556604|5.006444|36.858105| |2.509071|20.182467|3.805214|4.381394|6.173342|7.812341|5.513410|4.114046|13.014071|53.358707| |2.135168|16.843274|3.005745|3.387260|4.408185|5.134752|4.049881|3.209029|7.755924|19.390409|36.858105| |1.988030|15.452330|2.714687|3.015234|3.840424|4.484589|3.652863|2.915963|6.839935|11.598613|15.752752|73.516695| |1.957818|15.412733|2.649787|2.955617|3.622587|3.941694|3.300782|2.767376|4.993994|10.697757|12.476122|14.133411|36.858105| |1.979957|15.336630|2.623165|2.843495|3.400870|3.794698|3.321450|2.791506|4.645617|9.452132|9.052625|11.389449|17.497680|0.500000| |1.992673|16.089365|2.728603|3.126715|3.761025|3.784927|3.143270|2.738456|4.353914|8.767200|7.348952|9.406739|12.383320|0.247584|36.858105| |1.745939|13.882967|2.272679|2.544697|2.930439|2.935706|2.543800|2.275227|3.299411|5.971600|5.111039|7.454599|8.135015|0.192020|13.054793|53.358707| |1.614823|12.583524|2.052761|2.252944|2.590343|2.678573|2.363301|2.095483|3.096811|5.458039|5.013699|7.811670|8.078649|0.201223|7.874078|17.848169|36.858105| |1.692319|13.166292|2.195069|2.420822|2.869971|3.055463|2.640428|2.274365|3.758641|6.815942|7.280684|11.711126|12.319259|0.248498|7.839527|11.044437|12.387976|36.858105| |1.600793|12.184174|2.016785|2.168025|2.532599|2.773871|2.480091|2.131654|3.422736|5.785033|5.906546|10.864624|7.487216|0.201048|5.012414|6.977898|7.414505|12.384953|36.858105| |1.423208|10.778471|1.749670|1.873420|2.146389|2.304636|2.087583|1.831526|2.757072|4.402060|4.158043|7.947187|4.862094|0.128958|3.829154|5.668419|5.901688|7.440878|12.513113|36.858105| |1.394935|10.644973|1.726530|1.870101|2.152203|2.278544|2.034854|1.789129|2.736674|4.270980|4.019296|8.051499|4.399819|0.109277|3.628666|5.257176|5.020670|6.483155|7.729874|12.659967|53.358707| |1.299876|9.874576|1.584085|1.706450|1.938994|2.038738|1.841068|1.636506|2.401567|3.665581|3.316734|6.555930|3.581247|0.091154|3.082450|4.516283|4.178098|4.903005|5.691190|9.157838|25.693046|0.500000| |1.435130|10.929321|1.785457|1.933055|2.243148|2.402444|2.138169|1.862083|2.941865|4.497653|4.274706|9.152405|4.347799|0.107418|3.494786|4.805441|4.352386|5.909379|7.169155|9.208979|25.648886|0.327416|0.500000| |1.438106|11.146694|1.809026|1.994630|2.306834|2.382704|2.086827|1.844499|2.837251|4.529069|4.255135|8.120392|4.847239|0.113136|4.278716|6.405084|5.954877|7.427955|6.486913|7.627953|17.219554|0.254373|0.255649|36.858105| |1.622152|12.730468|2.110172|2.365000|2.812075|2.913602|2.477633|2.151801|3.578615|6.081639|6.188343|11.292567|7.428105|0.152503|6.202754|8.560458|7.535812|12.306556|7.520318|6.471193|10.487118|0.157813|0.198303|12.506796|36.858105| |1.663586|13.236473|2.111906|2.347198|2.613181|2.560676|2.267624|2.084055|2.758690|4.729079|3.790791|5.748152|5.208309|0.135175|7.500511|19.000176|7.910346|5.234043|3.874982|3.394620|4.327559|0.079034|0.080558|3.795512|4.525593|36.858105| |1.517699|11.908747|1.873001|2.048362|2.249605|2.226195|2.009086|1.859342|2.394723|3.982978|3.214380|5.053252|4.264042|0.114906|5.294874|11.626405|7.173384|4.612006|3.669534|3.380543|4.239480|0.079102|0.077431|3.640855|4.021721|15.832729|73.516695| |1.754964|14.216801|2.240602|2.519667|2.746857|2.599083|2.300602|2.158855|2.692364|4.508960|3.398289|5.140884|4.277028|0.111556|6.305494|10.563760|5.048948|3.979546|3.091232|2.732545|3.577820|0.066299|0.068361|3.092396|3.659177|12.939347|14.607082|36.858105| |1.672342|13.480223|2.067580|2.289971|2.421781|2.279378|2.063367|1.977450|2.309260|3.725599|2.758922|4.278659|3.312776|0.089069|4.400012|6.961104|3.857796|3.137217|2.575746|2.337931|3.062981|0.057840|0.058714|2.585956|2.928793|7.509983|11.625350|14.172591|36.858105| |1.779350|14.614079|2.209137|2.472503|2.557542|2.338902|2.116301|2.064738|2.304632|3.638141|2.608803|4.055575|2.989586|0.079835|3.919377|5.603673|3.182916|2.754773|2.290567|2.075941|2.761397|0.052286|0.053783|2.316782|2.635709|5.197827|7.946297|8.593476|13.344699|36.858105| |1.957604|16.455116|2.541685|2.936086|3.078746|2.740694|2.417520|2.343066|2.682733|4.284585|3.012283|4.602443|3.404406|0.088606|4.682034|6.195345|3.384692|3.027520|2.458834|2.188750|2.942368|0.055103|0.057866|2.495874|2.932131|5.313803|7.542762|8.739298|8.569855|14.100178|36.858105| |1.939510|16.125312|2.573815|2.988330|3.281679|2.991456|2.582465|2.427879|3.040534|5.102953|3.688184|5.484806|4.402586|0.111106|6.830693|9.034635|4.411230|3.847486|2.970057|2.587413|3.462827|0.063806|0.067609|3.000953|3.667695|7.714373|9.574280|14.048691|8.614368|8.630717|14.171895|73.516695| |2.150529|18.705990|2.859990|3.407735|3.468649|2.937365|2.571612|2.542620|2.773342|4.268657|2.896530|4.470992|3.086457|0.079895|4.028574|4.990327|2.868786|2.705955|2.240166|1.997130|2.721412|0.051103|0.054385|2.285805|2.682765|3.922952|5.783447|5.358954|5.177270|7.372989|12.978049|14.103004|36.858105| |2.219859|19.643274|3.087608|3.863930|4.048928|3.288286|2.778224|2.711477|3.109411|4.714668|3.166344|4.917673|3.242680|0.081487|4.170484|4.937676|2.877978|2.825714|2.320719|2.064153|2.867171|0.053589|0.057937|2.431658|2.897927|3.648541|5.364667|4.574605|4.115859|5.067911|7.660952|11.900225|13.683009|36.858105| |2.371868|21.632895|3.314678|4.245465|4.205366|3.279595|2.798836|2.806064|2.991931|4.289244|2.830614|4.505766|2.781374|0.070757|3.351272|3.979144|2.429619|2.442628|2.066599|1.854556|2.591592|0.048801|0.052970|2.159082|2.525562|2.894950|4.405787|3.438620|3.200462|3.840794|5.068486|8.037273|7.894637|13.778240|36.858105| |2.457470|22.687412|3.256821|3.986445|3.674603|2.926640|2.605965|2.707165|2.612696|3.687978|2.431277|3.897788|2.403866|0.062678|2.835322|3.445433|2.139220|2.126779|1.837961|1.660523|2.297244|0.043591|0.046876|1.882757|2.160545|2.557229|3.975385|3.044374|2.963014|3.639212|4.507531|6.784092|6.906016|8.017826|13.813536|36.858105| |2.368320|21.326536|2.995704|3.493494|3.222519|2.668285|2.431761|2.539445|2.399842|3.453586|2.296196|3.655364|2.330030|0.061737|2.777075|3.447413|2.127333|2.067447|1.792108|1.620741|2.214656|0.042122|0.044831|1.807508|2.060480|2.633041|4.118069|3.225123|3.272267|4.230450|5.072550|7.073256|7.892169|6.864722|7.895524|13.813661|36.858105| |2.217540|19.420550|2.827209|3.275396|3.155137|2.676332|2.420551|2.470632|2.462433|3.669356|2.468054|3.870045|2.584812|0.068551|3.196708|4.020255|2.411357|2.287104|1.952150|1.756584|2.381587|0.045126|0.047771|1.960640|2.250995|3.163967|4.870471|4.106926|4.270601|6.074174|7.674716|9.308533|13.676728|7.943229|6.868162|8.021968|13.785307|36.858105| |2.531712|23.598246|3.234126|3.875693|3.440509|2.753485|2.499464|2.649766|2.431572|3.325350|2.193111|3.579141|2.129577|0.055844|2.430127|2.969547|1.890198|1.902012|1.673166|1.522956|2.114802|0.040351|0.043423|1.713901|1.942038|2.182246|3.450281|2.516953|2.457535|2.913063|3.432154|5.387720|4.666088|5.319526|8.182938|14.386151|8.174902|5.318927|97.533100| |17.615697|55.837413|6.183311|4.298734|3.527389|3.539005|4.397031|6.307518|2.809344|3.497399|2.184002|3.589256|2.017663|0.057409|2.044737|2.439842|1.661223|1.734767|1.648216|1.458112|1.927657|0.036607|0.040382|1.453896|1.641858|1.708354|2.774612|1.795748|1.711934|1.809702|1.979076|3.501407|2.143183|2.181264|2.283667|2.353682|2.308599|2.203401|5.342194|0.500000| |17.610812|57.827287|5.084707|3.848591|3.100155|2.970801|3.444972|4.596610|2.414949|3.011241|1.915551|3.187268|1.777980|0.049879|1.820109|2.198819|1.496281|1.555833|1.473625|1.321648|1.766314|0.033749|0.036975|1.338819|1.497723|1.553705|2.535289|1.645095|1.583667|1.692028|1.844316|3.215117|2.028442|2.077466|2.232328|2.352728|2.286949|2.121523|5.531381|0.301227|0.500000| |17.614419|55.946372|6.300241|4.400093|3.598977|3.592609|4.435020|6.332066|2.843268|3.401031|2.133115|3.576694|1.928442|0.054010|1.934640|2.306143|1.581364|1.674425|1.595842|1.421606|1.903271|0.036221|0.040188|1.433901|1.613188|1.602009|2.604169|1.673024|1.585007|1.672821|1.840999|3.276106|2.010572|2.100611|2.243376|2.286216|2.174736|2.044744|5.316142|0.298075|0.300998|0.500000| |4.244921|48.419352|8.885077|17.719648|8.961262|5.631305|4.971611|5.653896|4.097171|5.115246|3.035370|4.842784|2.726597|0.072253|2.962696|3.344862|2.155743|2.280017|2.026863|1.774495|2.428201|0.045472|0.050918|1.921742|2.258679|2.308211|3.585095|2.527473|2.326226|2.567834|3.073827|5.398274|3.725394|4.309858|5.089996|4.916315|4.104988|3.666152|11.051754|0.107602|0.103099|0.110242|0.500000| |3.076294|28.093442|5.639547|8.983823|17.694570|8.884510|5.666849|4.963028|6.991154|8.587272|4.690426|7.245434|3.867141|0.096968|4.150580|4.338922|2.769779|3.081121|2.644603|2.249314|3.119517|0.057146|0.066240|2.511100|3.108928|2.821295|4.264026|2.984205|2.590751|2.746091|3.387614|6.511651|3.874918|4.816816|4.981598|4.053374|3.439156|3.389564|8.333578|0.082578|0.074984|0.084237|0.217469|0.500000| |3.814684|27.453439|5.649267|4.970303|5.663436|8.927499|17.701950|8.951677|6.989458|7.066027|3.997590|6.573250|3.247458|0.092800|2.979100|3.334937|2.330561|2.627363|2.539413|2.131809|2.799089|0.051713|0.060344|2.069772|2.433747|2.174201|3.463198|2.166088|1.946091|1.967210|2.211864|4.230228|2.304341|2.456571|2.443610|2.283937|2.158451|2.169270|4.933213|0.111785|0.087119|0.112027|0.107821|0.124182|0.500000| |7.312276|45.139010|8.882287|5.641531|4.968916|5.646387|8.968000|17.765800|4.101422|4.733533|2.822804|4.629483|2.481870|0.070512|2.435649|2.815085|1.928606|2.077383|1.979475|1.715958|2.268657|0.042607|0.048116|1.701508|1.956525|1.911393|3.068412|1.970246|1.825210|1.897075|2.115437|3.872241|2.269319|2.378283|2.453168|2.406307|2.294267|2.234014|5.346508|0.224120|0.143939|0.217454|0.123869|0.107765|0.218410|0.500000| |2.695262|20.616070|3.961828|4.182778|5.584704|8.881219|7.273408|4.756542|17.594680|12.396385|6.830617|11.818082|4.564392|0.123811|3.799508|4.090921|2.923753|3.568196|3.439628|2.772015|3.689980|0.066341|0.081824|2.717073|3.331342|2.530431|3.982314|2.432097|2.111845|2.086591|2.375367|4.748011|2.421948|2.653212|2.561008|2.286698|2.130562|2.185261|4.842251|0.076440|0.065006|0.077573|0.096248|0.140654|0.222607|0.113740|0.500000| |2.569479|20.688575|3.954958|4.633593|6.828670|8.852712|5.808071|4.261204|17.606479|12.510491|7.073529|12.612726|4.600981|0.113806|4.073386|4.303282|2.989109|3.673454|3.326761|2.748914|3.842119|0.068923|0.085545|2.956977|3.718411|2.649744|4.108455|2.584430|2.219576|2.221439|2.590639|5.206094|2.702308|3.107057|3.030862|2.603942|2.348322|2.386563|5.501412|0.070723|0.062781|0.073506|0.109518|0.196873|0.149096|0.098830|0.303661|0.500000| |2.649087|21.595406|4.086965|4.713136|6.433520|7.590332|5.611903|4.347241|9.019505|26.062619|9.402057|10.869653|7.486712|0.198477|7.094181|6.325981|4.037608|4.682982|3.912183|3.011907|3.908461|0.069244|0.082058|3.072616|4.048529|3.749573|5.514976|3.668362|3.015606|2.963520|3.531547|7.507374|3.499554|3.774144|3.366422|2.917602|2.776786|2.996648|5.820465|0.076204|0.064716|0.071945|0.112037|0.177025|0.142068|0.101406|0.192157|0.184624|0.500000| |2.021112|16.621000|2.830498|3.353428|4.111571|3.952727|3.174743|2.778351|4.519060|8.728655|6.976250|9.362164|8.732907|0.175065|17.604303|12.284141|6.094064|6.482400|4.338403|3.489103|4.762493|0.083260|0.095100|4.271126|6.274922|6.303475|8.173192|5.944673|4.231232|3.963599|4.992995|13.013905|4.492360|4.989581|3.908101|3.163729|3.011312|3.436321|6.037233|0.056875|0.051320|0.054633|0.089608|0.133333|0.081868|0.067798|0.105518|0.122804|0.186964|0.500000| |2.158214|17.552492|2.988499|3.409433|4.032056|4.019550|3.385297|2.984926|4.360660|8.670395|6.243672|8.051451|8.705169|0.224123|17.627923|12.286286|5.980088|5.694182|4.178821|3.265445|4.152318|0.073653|0.082370|3.453249|4.605935|6.841985|8.741788|6.570720|4.694499|4.285232|5.198984|13.229973|4.442560|4.401756|3.513402|3.027653|3.026173|3.544337|5.772172|0.062064|0.054541|0.057538|0.089265|0.120119|0.088050|0.073473|0.105407|0.108822|0.223022|0.303333|0.500000| |1.490030|11.586368|1.863429|2.041900|2.317072|2.366325|2.103388|1.888384|2.699009|4.555091|4.070616|6.682261|5.715765|0.143283|5.816961|12.445679|17.625454|8.594370|6.203345|5.911402|7.196364|0.126395|0.121170|6.643929|7.096059|7.240921|13.437391|4.707754|3.733886|3.054261|3.174726|7.151954|2.689958|2.696306|2.290343|2.024271|2.014130|2.275724|4.043322|0.042385|0.038602|0.040587|0.054863|0.069103|0.057569|0.048539|0.071077|0.073758|0.092698|0.139911|0.129333|0.500000| |1.595029|12.282826|1.991297|2.147743|2.436518|2.552061|2.304019|2.052405|2.910838|5.052889|4.482841|7.008679|6.869313|0.203821|6.365010|12.322134|17.527384|8.738625|7.113088|5.651159|6.025257|0.105433|0.107968|4.742866|5.504195|6.878018|12.221796|4.594818|3.682782|3.019574|3.127716|6.991820|2.653656|2.608773|2.230967|2.001712|2.014351|2.281078|4.002567|0.045935|0.041092|0.043308|0.056811|0.070868|0.063837|0.053003|0.077916|0.076583|0.105724|0.135774|0.151772|0.303799|0.500000| |1.604714|12.107159|1.993454|2.113456|2.436178|2.684705|2.453815|2.122037|3.232360|5.446323|5.203344|9.000007|6.755023|0.214101|4.724516|6.681438|6.985968|8.787585|17.566155|8.993325|7.645091|0.127088|0.145096|4.883174|5.483098|3.842041|6.594664|3.060554|2.582775|2.279256|2.413362|5.135751|2.182162|2.219813|1.977744|1.781233|1.756588|1.921211|3.648051|0.046273|0.041051|0.044278|0.054732|0.069499|0.070430|0.055217|0.091478|0.084900|0.105996|0.109739|0.115275|0.158332|0.221356|0.500000| |1.662230|12.593510|2.108591|2.258988|2.671454|3.000007|2.676274|2.258497|3.843066|6.336593|6.701511|13.964825|7.018523|0.186868|4.570756|5.869042|5.480135|8.852220|17.590371|8.916987|9.466093|0.145503|0.210652|5.646794|6.682286|3.337285|5.533175|2.786140|2.347427|2.136080|2.317342|4.903568|2.159303|2.267632|2.051067|1.823241|1.761042|1.894328|3.765765|0.047467|0.042296|0.046386|0.058044|0.076931|0.077145|0.058179|0.110392|0.104334|0.113751|0.114065|0.108455|0.130676|0.145384|0.303432|0.500000| |1.364248|10.344075|1.661608|1.777942|2.013004|2.130550|1.940510|1.725223|2.487532|3.978416|3.630762|6.634607|4.413560|0.118853|3.716028|5.863413|6.364123|6.633328|8.714397|17.618644|12.435631|0.222248|0.181036|7.051954|5.744326|3.629288|6.696850|2.851697|2.455394|2.141934|2.222753|4.668633|1.997454|2.037251|1.817168|1.634700|1.609422|1.757735|3.360466|0.038864|0.035348|0.037666|0.047143|0.058660|0.054685|0.045023|0.068753|0.068534|0.077499|0.093286|0.088710|0.194693|0.174560|0.212762|0.173012|0.500000| |1.372961|10.287422|1.662220|1.759575|2.000298|2.166777|1.994182|1.753318|2.576560|3.994012|3.659597|7.127902|4.047956|0.111393|3.230486|4.654161|4.523423|5.440903|8.774213|17.626466|12.354489|0.224029|0.222118|5.588481|4.862543|2.882679|5.138538|2.387843|2.083742|1.870574|1.961374|4.045427|1.808674|1.865508|1.697594|1.534143|1.498459|1.611455|3.192172|0.039129|0.035462|0.038245|0.046175|0.057570|0.057206|0.046014|0.073432|0.071203|0.075848|0.082492|0.079025|0.124755|0.126280|0.212075|0.216306|0.301008|0.500000| |1.376109|10.653840|1.709767|1.876848|2.138887|2.188425|1.938100|1.734337|2.542153|4.063727|3.687343|6.724059|4.391245|0.106069|4.103422|6.650473|6.401228|6.599104|5.737197|7.044807|12.449571|0.222964|0.181155|17.633982|8.699202|4.110583|7.323963|3.252724|2.737039|2.400586|2.535915|5.416095|2.277237|2.377425|2.092551|1.839311|1.786401|1.955870|3.751492|0.038732|0.035741|0.037931|0.050569|0.064366|0.053295|0.044653|0.067614|0.072477|0.078685|0.111464|0.093272|0.229428|0.141585|0.129101|0.131881|0.215344|0.144746|0.500000| |1.396118|10.843296|1.750662|1.937277|2.231390|2.279848|1.994310|1.773430|2.690866|4.159208|3.775696|7.350020|4.036535|0.095078|3.700924|5.355955|4.563111|5.436072|4.876671|5.590480|12.358424|0.224006|0.222393|17.626803|8.787181|3.309708|5.634017|2.814572|2.394577|2.186328|2.362545|4.951959|2.202014|2.374368|2.136156|1.857715|1.767078|1.897007|3.832648|0.038967|0.036203|0.038785|0.052197|0.067946|0.054699|0.045436|0.071310|0.079578|0.078031|0.106890|0.084976|0.139529|0.104676|0.107593|0.126966|0.144730|0.126490|0.301383|0.500000| |1.688144|13.257148|2.226031|2.507789|3.041391|3.194722|2.671443|2.283905|4.084793|6.761640|7.139470|14.918339|6.948488|0.143321|5.516698|6.814783|5.527873|8.785411|6.643416|5.607349|9.404243|0.144951|0.208509|8.933113|17.628770|3.769036|5.937701|3.225751|2.633857|2.438372|2.745988|5.964096|2.593931|2.865223|2.554015|2.174097|2.042648|2.194542|4.442256|0.047245|0.043100|0.046980|0.065953|0.093979|0.072989|0.057341|0.105296|0.122543|0.118428|0.162806|0.118884|0.141471|0.122989|0.136753|0.191368|0.131545|0.125965|0.173168|0.217897|0.500000| |1.638768|13.034493|2.148704|2.445661|2.894674|2.899914|2.442944|2.150835|3.449241|5.857431|5.509987|9.369835|6.662920|0.137442|6.827273|9.695160|7.200125|8.755694|5.490592|4.890149|7.644978|0.127220|0.144646|9.023858|17.580656|5.174851|7.860635|4.235232|3.302020|2.971789|3.362335|7.676717|3.044508|3.327985|2.829397|2.376982|2.259226|2.493244|4.743763|0.045886|0.042146|0.045016|0.065824|0.090880|0.065504|0.054018|0.086806|0.100000|0.111751|0.211978|0.137150|0.196217|0.142587|0.123209|0.137247|0.129868|0.107600|0.214059|0.212241|0.303225|0.500000| |1.551157|12.322690|1.872982|2.043107|2.149412|2.051382|1.882116|1.807399|2.087864|3.330723|2.494354|3.927877|2.991666|0.081838|3.769065|6.140143|3.641288|2.916947|2.458117|2.271763|2.949642|0.056263|0.056140|2.458568|2.707032|6.574735|11.978280|8.855406|17.816147|8.464543|5.837523|10.450286|4.053686|3.351710|2.722045|2.564269|2.824769|3.547653|4.900708|0.044229|0.040987|0.040929|0.057394|0.063184|0.049815|0.046804|0.053779|0.055787|0.074033|0.098933|0.109701|0.100413|0.099369|0.069210|0.061817|0.067219|0.056591|0.073356|0.063134|0.067340|0.083218|0.500000| |1.723278|14.100203|2.083945|2.304655|2.335660|2.132942|1.957739|1.937237|2.078396|3.208397|2.288232|3.608492|2.566094|0.069181|3.220763|4.561220|2.712303|2.386572|2.031950|1.863259|2.484029|0.047449|0.048554|2.058700|2.299866|4.079106|6.577005|5.855497|8.499825|17.812819|8.792596|10.454564|6.360220|4.443416|3.581032|3.564071|4.318430|6.148630|6.506292|0.048593|0.045936|0.044841|0.067106|0.068928|0.050626|0.049851|0.052685|0.055792|0.072016|0.090606|0.097113|0.073070|0.072405|0.056346|0.053015|0.053388|0.047121|0.059211|0.054446|0.059706|0.071078|0.193661|0.500000| |2.110637|18.324503|2.958889|3.702922|4.114460|3.414824|2.814903|2.666894|3.369292|5.247382|3.610494|5.580231|3.717435|0.090289|4.926056|5.717826|3.268782|3.246897|2.592189|2.294488|3.225837|0.059772|0.065125|2.798963|3.418341|4.085377|5.869910|4.965128|4.181766|4.778732|7.066992|13.255369|8.907669|17.744000|8.957320|5.687908|4.949896|5.647777|9.632213|0.057798|0.054541|0.056172|0.110353|0.141195|0.069706|0.064803|0.078982|0.095133|0.114378|0.177081|0.137161|0.084934|0.080138|0.067787|0.070155|0.062666|0.056938|0.075428|0.076012|0.093749|0.112554|0.094494|0.112591|0.500000| |2.361447|21.500532|3.342823|4.363011|4.410816|3.390523|2.850321|2.832612|3.109883|4.330936|2.861870|4.638662|2.732305|0.068825|3.194430|3.769198|2.349653|2.416616|2.057546|1.853703|2.623100|0.049420|0.054100|2.183767|2.550440|2.679970|4.113398|3.064231|2.814637|3.238817|4.110150|6.934249|5.611374|8.858155|17.741153|8.963180|5.643272|4.951782|16.749940|0.062448|0.061551|0.062974|0.145938|0.150563|0.068954|0.068419|0.073494|0.089989|0.091795|0.104785|0.090675|0.061736|0.059613|0.054183|0.057319|0.050055|0.047251|0.058116|0.060733|0.072973|0.079044|0.067658|0.083914|0.213846|0.500000| |2.360729|21.036868|2.830878|3.184610|2.876258|2.425823|2.262965|2.402433|2.173046|3.087364|2.059686|3.308914|2.084424|0.055850|2.431366|3.054557|1.919003|1.864668|1.640480|1.492640|2.033060|0.038867|0.041185|1.642584|1.850320|2.338229|3.722579|2.808888|2.902268|3.667127|4.115465|5.903422|5.612001|4.950497|5.642287|8.958481|17.749184|8.866354|16.711674|0.063776|0.064379|0.059752|0.103266|0.083171|0.056184|0.061222|0.054319|0.058914|0.068596|0.071992|0.073439|0.050670|0.050984|0.044906|0.044861|0.041224|0.038590|0.045189|0.044652|0.051005|0.055746|0.071350|0.107501|0.107520|0.124622|0.500000| 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