Version2.1 2021-01-14T13:35:41Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 08-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[C@@H](C)[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)C(=S)Nc3ccccc3F)Cc4ccc(cc4)F C36024327 RHF 6-31G(d) (6D,7F) CC[C@@H](C)[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)C(=S)Nc3ccccc3F)Cc4ccc(cc4)F C01[X(C25H31F2N4O1S1)] 186 C1 561 CC[C@H]([C@@H]1[NH2+]C2(N(C1=O)Cc1ccc(cc1)F)CCN(CC2)C(=S)Nc1ccccc1F)C CC[C@H]([C@@H]1[NH2+]C2(N(C1=O)Cc1ccc(cc1)F)CCN(CC2)C(=S)Nc1ccccc1F)C CC[C@@H](C)[C@@H]1[NH2+]C2(CCN(CC2)C(=S)Nc3ccccc3F)N(Cc4ccc(F)cc4)C1=O InChIKey=UIJANNPZQKBCEN-VGSWGCGISA-O InChI=1S/C25H30F2N4OS/c1-3-17(2)22-23(32)31(16-18-8-10-19(26)11-9-18)25(29-22)12-14-30(15-13-25)24(33)28-21-7-5-4-6-20(21)27/h4-11,17,22,29H,3,12-16H2,1-2H3,(H,28,33)/p+1/t17-,22+/m1/s1 InChI=1/C25H30F2N4OS/c1-3-17(2)22-23(32)31(16-18-8-10-19(26)11-9-18)25(29-22)12-14-30(15-13-25)24(33)28-21-7-5-4-6-20(21)27/h4-11,17,22,29H,3,12-16H2,1-2H3,(H,28,33)/p+1/t17-,22+/m1/s1/fC25H31F2N4OS/h28-29H/q+1 CC[C@@H](C)[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)C(=S)Nc3ccccc3F)Cc4ccc(cc4)F C01[X(C25H31F2N4O1S1)] 186 C01 561 CC[C@H]([C@@H]1[NH2+]C2(N(C1=O)Cc1ccc(cc1)F)CCN(CC2)C(=S)Nc1ccccc1F)C CC[C@H]([C@@H]1[NH2][C@]2(N(C1=O)C[C]1[CH][CH][C]([CH][CH]1)F)CCN(CC2)[C]([NH][C]1[CH][CH][CH][CH][C]1F)S)C CC[C@@H](C)[C@@H]1[NH2]C2(CCN(CC2)[C](S)N[C]3[CH][CH][CH][CH][C]3F)N(C[C]4[CH][CH][C](F)[CH][CH]4)C1=O InChIKey=FWRVCVQWPIJIRK-VGSWGCGISA-N InChI=1S/C25H32F2N4OS/c1-3-17(2)22-23(32)31(16-18-8-10-19(26)11-9-18)25(29-22)12-14-30(15-13-25)24(33)28-21-7-5-4-6-20(21)27/h4-11,17,22,28,33H,3,12-16,29H2,1-2H3/t17-,22+/m1/s1 InChI=1/C25H32F2N4OS/c1-3-17(2)22-23(32)31(16-18-8-10-19(26)11-9-18)25(29-22)12-14-30(15-13-25)24(33)28-21-7-5-4-6-20(21)27/h4-11,17,22,28,33H,3,12-16,29H2,1-2H3/t17-,22+/m1/s1 3713.3216207005 -1853.605192 1-A 18048.0961 125 436 561 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.98091 -26.41241 -26.39816 -20.68091 -15.85876 -15.74677 -15.71673 -15.70923 -11.50405 -11.50255 -11.48155 -11.45520 -11.42479 -11.42087 -11.40221 -11.40092 -11.39313 -11.38789 -11.38415 -11.38166 -11.37791 -11.35328 -11.35241 -11.34935 -11.34772 -11.34304 -11.33852 -11.33686 -11.33579 -11.33458 -11.33305 -11.32944 -11.31044 -8.99258 -6.67591 -6.67304 -6.67203 -1.72986 -1.71819 -1.56242 -1.51354 -1.44013 -1.39504 -1.35820 -1.27226 -1.26194 -1.25397 -1.21541 -1.18662 -1.17256 -1.14704 -1.13335 -1.12818 -1.12236 -1.10526 -1.08635 -1.06477 -1.03987 -1.02837 -0.99081 -0.97593 -0.95992 -0.95798 -0.95308 -0.94114 -0.93962 -0.91138 -0.90810 -0.88281 -0.86208 -0.85128 -0.84209 -0.83423 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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| 14.7812 17.9352 21.3115 28.3378 36.7767 42.9059 46.5143 55.5359 63.5485 76.3503 81.1259 92.0595 103.9434 123.2742 143.7929 162.6648 187.7530 212.4240 233.3196 233.7437 249.2938 254.9646 270.1695 290.7258 300.2831 311.3814 336.3740 345.1892 358.9935 374.4008 385.9215 390.0448 420.0523 425.6364 442.1767 463.4879 467.0912 485.9820 496.0494 502.7329 504.2506 523.0615 548.5302 561.2715 578.2412 587.9248 606.0151 615.3852 622.3929 648.1560 667.2642 696.4145 706.5589 708.1499 739.7904 742.8355 761.1347 776.5519 813.1640 825.3852 838.6833 845.6914 861.2905 863.0225 879.2348 894.9558 915.2876 920.6444 938.9989 943.0546 945.6870 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3324.1873 3330.7266 3356.6739 3361.5914 3379.5942 3380.2146 3390.0188 3401.5780 3403.1477 3406.4719 3407.7041 3409.9299 3669.0506 3748.5476 3823.9611 6.3764 7.2584 5.4191 5.7817 6.9580 3.2463 4.0593 6.5315 2.2491 5.3430 8.4410 3.3902 5.2653 5.4919 3.3537 5.5837 4.1830 3.9036 1.3501 2.0799 7.3246 2.4671 4.0129 2.2328 2.9114 4.1988 3.0761 3.6644 3.4152 3.6848 2.7612 3.6346 2.7518 2.5357 3.8378 3.3367 3.0264 2.8656 2.5925 4.0642 4.1395 3.9944 3.7589 3.3734 4.1729 3.7792 4.1268 3.7202 3.1478 3.7855 4.7289 6.8560 2.5726 2.9903 3.0624 3.5761 3.9832 4.2199 4.1003 4.0739 2.4600 1.6853 1.5595 1.6762 3.3544 2.1392 2.0050 4.3357 1.2525 4.8074 1.7327 1.8523 1.7948 2.2646 2.9746 2.5469 2.0101 2.0286 1.9355 1.4143 1.5563 1.4255 1.7929 1.3562 2.6187 2.5287 2.3702 2.0122 1.3685 2.0725 2.6686 2.3304 1.7897 2.8050 2.3325 2.0775 1.9554 2.3382 2.4111 2.2975 1.2719 1.7048 2.6423 1.7487 2.4035 2.7021 1.7274 1.8739 1.2618 1.5147 2.0590 2.3578 3.6179 1.7126 1.3499 1.5822 1.3647 1.4266 1.7253 1.4865 1.2856 1.4629 1.3480 1.3914 1.3605 1.6708 1.4451 1.3890 1.3871 2.1356 1.4405 1.2838 1.2822 2.6333 2.2740 1.0966 2.2466 1.0663 1.1209 1.1029 1.0840 1.0540 1.0464 1.0885 1.0525 1.1229 2.0316 2.0277 2.7186 6.5339 6.5635 6.4196 1.0826 5.5792 12.1796 1.0672 1.0563 1.0797 1.0683 1.0392 1.0610 1.0742 1.1009 1.1004 1.0883 1.0883 1.0736 1.1025 1.1001 1.0730 1.0946 1.0950 1.1058 1.0965 1.0913 1.0905 1.0890 1.0927 1.0960 1.0973 1.0961 1.0955 1.0981 1.0570 1.0954 1.0772 0.0008 0.0014 0.0015 0.0027 0.0055 0.0035 0.0052 0.0119 0.0054 0.0184 0.0327 0.0169 0.0335 0.0492 0.0409 0.0870 0.0869 0.1038 0.0433 0.0670 0.2682 0.0945 0.1726 0.1112 0.1547 0.2399 0.2051 0.2573 0.2593 0.3043 0.2423 0.3258 0.2861 0.2707 0.4421 0.4223 0.3890 0.3988 0.3759 0.6052 0.6201 0.6439 0.6664 0.6261 0.8221 0.7697 0.8930 0.8301 0.7184 0.9370 1.2405 1.9591 0.7567 0.8835 0.9875 1.1626 1.3596 1.4993 1.5974 1.6352 1.0195 0.7102 0.6816 0.7356 1.5278 1.0095 0.9896 2.1652 0.6507 2.5190 0.9130 1.0491 1.0203 1.3413 1.8017 1.5669 1.2691 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1.0218 2.2763 8.3402 0.4017 1.9346 3.5041 8.6878 24.6291 10.6004 6.9523 13.3763 10.5069 1.3894 0.9686 0.1562 3.7790 20.8913 16.8785 1.0491 27.4598 16.9783 17.2270 25.6557 1.6141 7.3202 6.7890 23.6187 0.7776 4.5150 33.8632 41.8607 11.5735 4.7715 1.1711 18.0087 0.2028 10.2275 50.1991 0.9420 2.3266 13.6764 15.9617 13.2099 11.8797 15.5794 37.1820 0.5687 16.3177 5.7901 4.2171 0.4543 6.5645 64.6631 27.9252 12.2318 2.3586 4.2953 20.8163 8.1784 6.7251 89.2586 37.3969 21.1978 14.0397 15.8860 28.6699 13.3183 13.4253 13.9775 13.9922 101.3079 19.9946 20.7385 20.8732 54.1541 9.8963 30.7422 135.4839 70.9344 169.6576 41.5341 21.3731 80.6817 33.0368 154.1000 198.0799 73.7434 27.5802 26.0170 0.2992 24.0229 16.0148 3.1087 21.1867 4.5354 262.1752 257.6720 71.8202 19.5115 24.1987 282.0094 18.1378 4.1179 14.4370 0.0508 3.4020 16.4590 16.3665 9.9262 13.8163 4.8700 4.4981 45.5749 80.5536 327.4551 132.9407 5.4088 20.5990 1.7685 61.3741 65.8617 414.5387 15.0689 20.0529 23.3894 8.5157 26.0344 14.0063 23.0476 41.4333 26.1775 5.1025 2.3708 16.5989 22.8407 14.8424 35.3838 16.3370 12.4781 5.3146 0.9000 14.6957 7.2764 0.4597 5.8820 6.1850 0.9061 1.5931 1.2631 2.7258 44.6510 62.0046 99.7081 0.9647 0.6793 1.6775 3.3318 3.7428 0.7013 2.9003 3.7361 0.7446 3.8951 0.2391 0.0805 0.8695 0.6135 0.1139 1.8634 1.4951 0.4883 0.6733 0.4506 1.5429 2.0908 1.0862 0.8175 0.8110 4.6910 2.3226 1.9329 3.0362 0.6987 5.0175 1.3000 0.7308 2.8855 0.3257 0.5474 0.0323 0.7983 0.6854 2.1437 1.7250 1.5702 1.6664 1.7570 2.5733 1.7808 3.8781 2.6828 1.3502 1.2644 2.3248 5.9368 3.2190 5.4053 11.2594 3.8988 5.7044 1.9234 1.9780 2.3448 3.2258 0.3150 5.0186 4.1092 16.8672 2.0597 11.6119 22.5552 2.2751 0.6949 5.2851 2.6146 1.5115 4.5896 1.3489 3.3217 0.5648 1.3830 8.2401 2.3061 0.9218 0.7719 3.3495 0.1065 0.1703 6.9055 3.1063 7.4446 0.7079 14.0998 14.4448 2.9616 0.7167 5.7524 1.2655 3.1843 3.0126 7.0849 3.4013 0.7193 3.4550 3.5325 2.7580 5.1460 6.0055 5.9216 5.2668 4.0308 2.4098 9.4884 7.1039 2.4194 8.8476 1.5317 9.2139 1.7404 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1.00783 1.00783 12210.3306 22467.1874 30879.0346 0.99942 0.03104 -0.01387 -0.03116 0.99948 -0.00867 0.01359 0.00910 0.99987 1 0.00709 0.00386 0.00280 0.14780 0.08033 0.05845 21.27 25.80 30.66 40.77 52.91 61.73 66.92 79.90 91.43 109.85 116.72 132.45 149.55 177.36 206.89 234.04 270.13 305.63 335.69 336.31 358.68 366.84 388.71 418.29 432.04 448.01 483.97 496.65 516.51 538.68 555.25 561.19 604.36 612.40 636.19 666.86 672.04 699.22 713.70 723.32 725.50 752.57 789.21 807.54 831.96 845.89 871.92 885.40 895.48 932.55 960.04 1001.99 1016.58 1018.87 1064.39 1068.77 1095.10 1117.29 1169.96 1187.55 1206.68 1216.76 1239.20 1241.70 1265.02 1287.64 1316.89 1324.60 1351.01 1356.85 1360.63 1410.66 1413.29 1442.56 1458.79 1470.23 1489.42 1521.22 1536.70 1552.64 1555.40 1563.03 1567.66 1580.70 1601.23 1609.19 1616.67 1619.62 1622.81 1631.47 1645.48 1672.30 1714.17 1732.14 1748.27 1751.75 1780.98 1788.30 1824.28 1832.36 1849.32 1855.35 1873.19 1882.38 1893.75 1896.38 1906.14 1920.54 1944.56 1987.77 2001.74 2018.65 2019.58 2039.23 2048.30 2051.69 2057.95 2089.19 2102.13 2120.91 2133.25 2156.95 2177.42 2180.81 2188.59 2197.26 2218.01 2222.12 2234.96 2252.02 2259.24 2264.20 2270.66 2272.83 2281.59 2329.30 2337.54 2349.90 2353.11 2356.25 2359.00 2359.15 2370.46 2381.74 2389.09 2389.50 2408.20 2442.83 2447.32 2576.38 2580.85 2610.18 2616.17 2621.75 2888.21 4594.57 4601.00 4612.59 4619.11 4627.58 4654.43 4673.47 4676.63 4714.79 4719.69 4721.48 4724.77 4732.28 4732.55 4757.17 4759.91 4782.76 4792.17 4829.51 4836.58 4862.48 4863.37 4877.48 4894.11 4896.37 4901.15 4902.93 4906.13 5278.95 5393.32 5501.83 0.578220 0.607052 0.607996 0.514200 -1853.026972 -1852.998140 -1852.997196 -1853.090992 3.145933D-04 MUNgauss RevisionA2.0 retrievium 14-Jan-2021 DUDE CC[C@@H](C)[C@H]1C(=O)N(C2([NH2+]1)CCN(CC2)C(=S)Nc3ccccc3F)Cc4ccc(cc4)F C36024327 RHF 6-31G(d) (6D,10F) C1 473.218665 |X|Y|Z| 106.432821 74.229067 34.787719 65.016738 25 6 7 21 4 |36.858105| |12.454032|36.858105| |7.408428|12.346024|36.858105| |6.995633|8.854249|17.507480|0.500000| |6.007831|7.483235|12.405820|0.245908|36.858105| |4.896659|7.581041|12.373029|0.247495|7.525543|36.858105| |4.566349|7.133130|8.782192|0.174353|6.606810|17.590836|0.500000| |4.221428|5.896354|7.300766|0.195008|4.868797|12.468998|0.246795|36.858105| |4.464996|6.023941|6.267206|0.176024|4.207529|7.891346|0.182850|16.029743|73.516695| |3.292277|4.220732|5.247345|0.145475|4.068850|8.108532|0.182259|14.001374|14.883357|53.358707| |3.039459|3.854804|5.010034|0.132439|4.325702|7.795416|0.186869|8.083117|9.680118|17.824436|36.858105| |3.729964|4.922468|7.490530|0.184636|6.566065|12.662204|0.253080|8.212160|9.775756|11.493895|12.504323|53.358707| |3.736109|4.662122|7.343236|0.206155|6.710810|9.212050|0.182183|6.982370|8.986882|9.838276|9.152934|25.670213|0.500000| |3.484531|4.489427|6.436892|0.152196|6.730403|9.018875|0.228950|5.938131|7.811016|8.240299|9.016829|25.721215|0.326472|0.500000| |2.726440|3.446836|4.126434|0.103905|3.753792|6.078056|0.178890|5.905247|7.921400|10.270542|12.358855|10.497913|0.159586|0.208478|36.858105| |2.252600|2.722693|3.128561|0.081827|2.902479|4.147315|0.118816|4.335535|6.343137|7.655885|7.428762|6.768146|0.117039|0.135614|12.434841|36.858105| |2.080809|2.448824|2.862163|0.076799|2.732845|3.610226|0.098982|3.706822|5.496635|6.540024|6.480233|6.213224|0.114904|0.126245|7.691277|13.120689|53.358707| |2.175424|2.540645|3.038997|0.084313|2.849044|3.798360|0.098444|4.054042|5.959085|7.604233|7.361708|6.736607|0.132286|0.128339|6.488080|7.901763|17.791564|36.858105| |2.590964|3.089323|3.933050|0.109919|3.648581|5.103317|0.124215|5.245840|7.197644|10.247004|12.404383|10.519382|0.213789|0.185488|7.477240|6.583680|10.554098|12.394927|36.858105| |1.928709|2.235082|2.595965|0.069239|2.579506|3.146457|0.087505|3.077505|4.651032|5.068362|4.900344|5.380069|0.101523|0.115869|5.787532|7.770705|18.939084|7.761319|5.816804|36.858105| |1.937784|2.251380|2.581709|0.067090|2.646621|3.089261|0.089394|2.875444|4.374282|4.466068|4.262362|5.144413|0.094773|0.117796|5.423914|6.207987|9.642557|4.901764|4.464898|11.378650|388.023441| |1.752053|1.987593|2.293468|0.062300|2.296048|2.681758|0.073318|2.649964|4.093747|4.298874|3.924441|4.496101|0.088558|0.095375|4.210594|5.234092|11.250021|6.636411|4.908789|14.135299|51.646609|53.358707| |1.628036|1.827672|2.081277|0.057357|2.047935|2.406659|0.065210|2.456755|3.871070|4.001438|3.447621|3.912160|0.078199|0.080385|3.567766|4.492529|8.990768|6.136350|4.303276|7.685133|34.471755|18.164928|36.858105| |1.532209|1.718264|1.919114|0.052692|1.867125|2.220379|0.060925|2.303407|3.688377|3.717593|3.088216|3.491884|0.068871|0.071229|3.297482|4.301636|7.746859|5.006392|3.608123|6.064005|30.352597|10.537499|13.720876|36.858105| |1.421712|1.576756|1.743009|0.048304|1.686078|1.986070|0.054182|2.087461|3.403352|3.329060|2.662403|3.059034|0.061055|0.061669|2.762096|3.446724|5.758453|4.061351|3.070913|4.254862|23.174345|6.966323|7.921754|13.770041|36.858105| |1.391762|1.529091|1.697063|0.047556|1.645614|1.906923|0.051371|2.005186|3.283602|3.183702|2.521515|2.942863|0.059828|0.058986|2.520107|3.010256|5.027475|3.823210|2.975038|3.694349|20.410712|6.168389|6.857694|7.940570|13.730528|36.858105| |1.460589|1.602433|1.803340|0.050826|1.762748|2.017532|0.053769|2.100280|3.405306|3.349960|2.699896|3.175182|0.065516|0.063751|2.628692|3.065636|5.307615|4.247115|3.321362|3.971438|21.482707|6.993066|7.884332|6.856210|7.920871|13.762317|36.858105| |1.581860|1.752772|2.001621|0.056040|1.973186|2.266851|0.060407|2.324025|3.696065|3.754053|3.153020|3.670985|0.075511|0.074540|3.084246|3.634192|6.773650|5.391501|4.042235|5.337413|26.865014|10.676149|13.779052|8.000891|6.935563|8.019476|13.827177|36.858105| |1.651226|1.820654|2.109823|0.059480|2.109964|2.358514|0.062071|2.375072|3.750816|3.805137|3.244518|3.894789|0.082056|0.079548|3.062326|3.413094|6.258045|5.265772|4.314901|5.000311|26.306620|9.512904|8.172562|5.307939|4.674409|5.308675|8.156707|14.334825|97.533100| |2.782494|3.367210|3.858936|0.110476|3.126641|5.077530|0.124725|7.778106|12.042674|17.629628|7.312949|7.028119|0.134168|0.116124|5.576987|5.129175|6.143282|5.400239|5.985627|3.440073|20.839047|4.107338|2.955018|2.827014|2.598913|2.490699|2.572150|2.799706|6.206991|36.858105| |2.575177|2.967946|3.421652|0.103031|2.853941|4.097291|0.098632|5.575501|9.242075|10.312143|5.506217|5.888684|0.122696|0.099531|4.166253|4.011165|5.349697|5.067323|5.522508|3.117867|18.564022|3.921329|2.913985|2.749682|2.600895|2.584937|2.715540|2.892718|6.506965|12.560213|36.858105| |2.169850|2.445215|2.764714|0.081913|2.407357|3.224105|0.080547|4.029549|6.766740|7.070776|4.390275|4.739432|0.098606|0.084031|3.609409|3.762715|5.280630|5.058533|4.812747|3.100761|17.969733|4.038923|3.149341|3.018938|2.943811|2.977515|3.097840|3.194762|6.995657|7.560145|13.728882|36.858105| |2.000969|2.193384|2.460481|0.073905|2.185277|2.745851|0.068696|3.281105|5.631133|5.358962|3.486429|4.019217|0.085803|0.072683|2.919602|3.017930|4.346787|4.061442|3.918634|2.687600|15.814286|3.623748|2.871355|2.737866|2.751285|2.895583|3.052018|3.040257|6.767600|5.007660|7.879938|13.736309|36.858105| |2.112866|2.274019|2.557316|0.078867|2.263321|2.758889|0.067896|3.264568|5.699559|5.087862|3.278546|3.980305|0.087295|0.071594|2.691709|2.672891|3.810839|3.499788|3.624756|2.415544|14.593329|3.250949|2.510622|2.359113|2.347469|2.477820|2.652927|2.673196|6.154442|4.451162|6.892583|8.022092|13.847717|36.858105| |2.477138|2.668449|3.039219|0.096852|2.613946|3.232865|0.077360|3.917360|6.926739|5.928237|3.648072|4.565767|0.102150|0.080077|2.884004|2.742717|3.816040|3.481104|3.874082|2.412515|14.844678|3.175634|2.377314|2.215743|2.155542|2.231612|2.394348|2.480281|5.795048|5.003116|7.889037|6.881493|7.904483|13.789130|36.858105| |2.811522|3.152920|3.661137|0.116694|3.010891|4.089698|0.095329|5.402351|9.417983|8.518099|4.711526|5.694266|0.125494|0.095806|3.537067|3.264069|4.400875|4.047766|4.719104|2.697301|16.574992|3.444050|2.529273|2.358895|2.246907|2.271092|2.418521|2.563516|5.937286|7.518547|13.674171|7.968787|6.869261|8.011436|13.790282|36.858105| |1.911411|2.014979|2.236791|0.068739|2.022598|2.354025|0.058659|2.690543|4.734532|4.061891|2.706581|3.381701|0.074285|0.062125|2.286650|2.282171|3.278244|2.925693|2.994112|2.137587|13.081882|2.927403|2.276685|2.145909|2.169803|2.331146|2.500551|2.466219|5.714495|3.400472|4.662027|5.318191|8.185081|14.405640|8.179587|5.319821|97.533100| |17.550877|8.775242|6.755139|0.209041|5.329414|4.594549|0.113577|4.209283|8.099701|4.517010|2.999263|4.925278|0.104034|0.091820|2.620362|2.193892|2.792592|2.184005|2.607828|1.891214|13.289031|2.359890|1.625339|1.526688|1.425140|1.405002|1.478978|1.594043|3.755968|2.853478|2.713989|2.272140|2.117386|2.276338|2.717985|3.058693|4.640823|0.500000| |17.581610|8.851883|5.446120|0.142488|4.604293|4.098235|0.110875|3.708495|7.192700|4.007457|2.702256|4.336625|0.087257|0.083509|2.488227|2.091818|2.615096|1.988955|2.315356|1.784635|12.799449|2.211736|1.518730|1.442457|1.344728|1.313199|1.368360|1.472460|3.432057|2.560961|2.362970|2.016091|1.864089|1.957420|2.266652|2.549681|4.009601|0.302433|0.500000| |17.577746|8.697423|6.598968|0.170478|6.511941|4.393739|0.115472|3.653764|6.578336|4.045416|2.849042|4.827844|0.099888|0.095038|2.580687|2.143000|2.727186|2.084281|2.479553|1.885598|13.619674|2.342681|1.590222|1.489297|1.379460|1.353160|1.425783|1.548444|3.660511|2.513174|2.350836|2.012189|1.871272|1.974272|2.287239|2.551909|4.058532|0.301119|0.303151|0.500000| |8.838883|17.506720|8.852911|0.174213|7.048757|6.765096|0.207483|5.082884|8.913187|5.218518|3.656077|6.279402|0.116852|0.123455|3.458958|2.722077|3.291952|2.444676|2.920827|2.234918|16.403253|2.684272|1.798457|1.697952|1.550414|1.492744|1.557483|1.708376|3.974587|3.083805|2.680444|2.254422|2.018640|2.062551|2.366764|2.766300|4.138123|0.172783|0.212366|0.210416|0.500000| |8.921893|17.621831|8.837328|0.208010|5.498327|7.272028|0.191327|6.777155|14.081623|6.219839|3.906677|6.330859|0.120583|0.114195|3.498438|2.792846|3.366541|2.573905|3.082748|2.219369|15.676215|2.682384|1.831851|1.738710|1.603145|1.550545|1.613285|1.753187|4.056094|3.724325|3.211771|2.607595|2.313076|2.388389|2.818339|3.395436|4.716519|0.211195|0.217727|0.173105|0.303247|0.500000| |5.245008|6.716448|8.741173|0.172770|17.528368|6.873330|0.195610|4.455047|6.855521|5.163294|4.151562|8.237719|0.156771|0.188953|3.866433|2.962939|3.734219|2.765949|3.449430|2.626380|19.824222|3.141559|2.035840|1.866587|1.674649|1.619200|1.723359|1.935198|4.617494|2.942613|2.630120|2.252670|2.033520|2.072615|2.347527|2.696586|4.181264|0.123851|0.119319|0.158521|0.207084|0.141106|0.500000| |4.634099|5.428014|8.643803|0.212086|17.519048|6.681429|0.157623|4.575315|6.844574|5.580273|4.595418|9.814629|0.227642|0.214171|3.859404|3.008671|3.978180|3.096818|4.082729|2.788146|20.153139|3.401496|2.207367|1.978891|1.777930|1.745805|1.893720|2.142254|5.243384|3.149109|2.938407|2.499083|2.281596|2.366186|2.719663|3.101113|4.762571|0.122173|0.103157|0.137700|0.141321|0.122299|0.300301|0.500000| |6.767288|6.925325|8.806196|0.210405|17.628132|5.487098|0.138122|4.020255|6.536085|4.628045|3.508869|6.592815|0.141587|0.136142|3.096889|2.493700|3.232274|2.481286|3.081207|2.263244|16.493341|2.792530|1.852003|1.697154|1.548190|1.520223|1.626278|1.801637|4.339006|2.736125|2.559179|2.188069|2.021862|2.118568|2.443948|2.746259|4.323029|0.165451|0.139960|0.234785|0.178881|0.140074|0.302870|0.305608|0.500000| |2.682990|3.358726|4.051936|0.099981|3.945212|5.643865|0.172003|4.888556|6.775263|7.674038|8.825517|10.197432|0.156367|0.243721|17.578457|9.028802|9.431290|5.608879|6.531250|6.134301|47.159576|5.933453|3.512851|3.184859|2.640203|2.415324|2.543580|3.024538|6.879497|4.303846|3.469636|3.075833|2.583100|2.420641|2.585915|3.075742|4.719681|0.070770|0.067793|0.072047|0.095871|0.091535|0.116937|0.114596|0.089641|0.500000| |2.879003|3.733406|4.255428|0.104438|3.732104|6.415945|0.209576|6.418549|8.810446|9.927178|8.795328|9.096210|0.139232|0.176700|17.570379|8.838898|7.624442|4.910640|5.492004|4.489549|31.593633|4.701382|3.031798|2.895714|2.488333|2.269882|2.328889|2.658307|5.893637|5.502475|3.943782|3.370949|2.735087|2.541157|2.746666|3.387218|4.875370|0.075793|0.073904|0.074580|0.106080|0.107958|0.108644|0.101850|0.086013|0.301275|0.500000| |2.109304|2.528269|2.831163|0.073199|2.681169|3.636165|0.108012|3.680864|5.565058|6.009890|5.478838|5.682300|0.099119|0.118673|8.908084|17.692685|12.478207|5.703549|4.915102|7.368951|49.639724|6.765180|4.210243|4.199201|3.340421|2.854260|2.851014|3.342498|6.985870|4.082374|3.295978|3.142737|2.602442|2.328996|2.377868|2.767866|4.561349|0.056532|0.054971|0.056118|0.071588|0.071685|0.077621|0.076410|0.064652|0.223474|0.212243|0.500000| |2.201035|2.644525|2.975616|0.079075|2.686020|3.902958|0.110201|4.392871|6.624791|7.953279|6.578398|6.002261|0.106486|0.115004|8.770536|17.578965|12.622878|7.239582|5.825885|5.841589|33.211599|6.074551|4.184744|4.212472|3.516944|3.061746|3.043756|3.475999|7.194316|6.016909|4.499192|4.291671|3.315482|2.859516|2.902217|3.491022|5.424635|0.060057|0.057232|0.057506|0.072620|0.077032|0.075149|0.076336|0.064937|0.175056|0.214290|0.303539|0.500000| |2.011819|2.299341|2.735476|0.076800|2.626821|3.266987|0.084529|3.407589|5.149851|5.997587|5.478313|5.701451|0.117077|0.111478|4.878908|5.691788|12.366210|17.742139|8.970417|7.334382|32.663530|10.448695|7.576417|5.476137|4.454659|4.393999|5.260124|7.271588|16.685981|4.326088|4.388372|4.606911|3.977925|3.454816|3.341755|3.688703|6.671405|0.056408|0.051157|0.054064|0.061427|0.064104|0.070532|0.080313|0.064560|0.126092|0.108028|0.127273|0.146496|0.500000| |2.125556|2.471693|2.891907|0.081153|2.639136|3.596055|0.093065|4.083316|6.169003|7.841248|6.483562|5.958686|0.117267|0.110143|5.706172|7.139425|12.482594|17.641967|8.738830|5.821666|28.613831|7.130543|5.417609|4.867198|4.180207|3.936213|4.198278|4.921407|10.288289|6.415585|6.146952|6.604452|4.886677|3.951979|3.821960|4.495532|7.231012|0.059707|0.054412|0.055956|0.065580|0.070904|0.070792|0.078076|0.064567|0.130788|0.129508|0.145726|0.218010|0.304848|0.500000| |2.636039|3.077814|3.938434|0.115939|3.586000|4.829011|0.112904|5.193739|7.344722|9.852790|8.828583|9.195936|0.213632|0.155251|5.486812|4.943563|7.642549|8.800543|17.580145|4.505761|25.525275|5.600167|3.829646|3.249781|2.878684|2.878234|3.250404|3.821125|9.393050|6.151580|6.550927|5.538939|4.603211|4.388657|4.807174|5.881925|7.938643|0.075365|0.065065|0.069774|0.078850|0.085666|0.091064|0.112064|0.085767|0.135304|0.124040|0.108409|0.131066|0.213721|0.212686|0.500000| |2.545029|3.000657|3.863652|0.106349|3.826893|4.789624|0.118989|4.469850|6.270431|7.695106|8.947093|10.336050|0.218240|0.208438|6.610721|5.718647|9.540364|8.977714|17.522165|6.196894|35.347595|7.188194|4.319169|3.498279|2.940371|2.863262|3.255424|4.071512|10.283478|4.513004|4.253248|3.828245|3.302188|3.137065|3.339478|3.878027|6.047443|0.070547|0.062882|0.069037|0.079904|0.080927|0.101480|0.123950|0.089394|0.186531|0.136287|0.127667|0.133349|0.223701|0.174380|0.301428|0.500000| |1.672899|1.881840|2.158743|0.058434|2.200886|2.476625|0.068181|2.402801|3.743256|3.791530|3.417609|4.103482|0.081284|0.088718|3.675988|4.323492|8.170997|5.027050|4.119038|9.696852|51.501583|25.963578|9.233998|6.288551|4.486367|4.064508|4.601523|6.623303|14.300268|2.635586|2.526904|2.581374|2.359232|2.153709|2.113947|2.269160|4.426095|0.045837|0.043179|0.046011|0.052187|0.051437|0.061889|0.066672|0.055038|0.109211|0.085804|0.118820|0.103095|0.158135|0.114693|0.098425|0.127161|0.500000| |1.540390|1.737982|1.926445|0.052328|1.873189|2.246735|0.062606|2.320648|3.715803|3.718636|3.099556|3.498974|0.067820|0.071951|3.466069|4.691212|8.004113|4.687466|3.468784|6.381583|33.527062|9.680753|8.946108|17.729356|8.903462|5.642110|4.944454|5.680607|9.619988|2.804847|2.643945|2.840535|2.535105|2.201227|2.098106|2.263224|4.486678|0.042348|0.040429|0.041552|0.048102|0.048936|0.052551|0.054702|0.047162|0.093384|0.085385|0.134506|0.126555|0.132713|0.126335|0.085152|0.093460|0.166142|0.500000| |1.356316|1.500994|1.639913|0.045329|1.580361|1.863054|0.051190|1.967136|3.241746|3.100767|2.436892|2.819012|0.055947|0.056776|2.559325|3.179821|5.027136|3.485695|2.721404|3.665634|20.983258|5.650389|5.643184|8.935843|17.739088|8.903669|5.639672|4.986148|8.323986|2.442291|2.421694|2.733809|2.555871|2.185497|2.010124|2.095762|4.565825|0.037707|0.035843|0.036488|0.041122|0.042575|0.043752|0.045894|0.040457|0.067728|0.065328|0.087386|0.091803|0.102045|0.101482|0.071116|0.072031|0.103934|0.214838|0.500000| |1.311157|1.430065|1.573617|0.044252|1.522436|1.750947|0.047163|1.849186|3.064282|2.899848|2.252360|2.662285|0.054301|0.053176|2.238881|2.622693|4.215482|3.225899|2.605482|3.064462|17.598384|4.913179|4.945349|5.648121|8.908069|17.733869|8.945284|5.686787|9.610888|2.288963|2.400026|2.783940|2.772523|2.382741|2.123984|2.131812|5.132247|0.036864|0.034502|0.035390|0.038730|0.040380|0.041539|0.044643|0.039328|0.059511|0.056864|0.069467|0.074944|0.100395|0.093721|0.071119|0.069466|0.092198|0.124051|0.214552|0.500000| |1.420751|1.544277|1.736299|0.049332|1.701527|1.914822|0.050699|1.991122|3.251569|3.139321|2.496446|2.994728|0.062610|0.059928|2.384279|2.695238|4.530439|3.714569|3.059779|3.365512|18.911568|5.700109|5.641244|4.945960|5.619940|8.839495|17.745797|8.981088|16.722593|2.408623|2.598278|2.968429|3.032134|2.683139|2.395376|2.365742|5.824680|0.040168|0.036960|0.038606|0.041514|0.043103|0.045920|0.050886|0.043923|0.064263|0.059173|0.069516|0.074488|0.126466|0.102424|0.085532|0.083792|0.107683|0.107428|0.123590|0.213125|0.500000| |2.468823|2.961413|3.342850|0.093236|2.823603|4.370812|0.113416|5.921252|9.201164|12.412747|6.902678|6.298536|0.117625|0.109356|6.040674|6.299067|7.268196|6.173240|5.952207|3.863582|22.722771|4.543021|3.309391|3.236244|2.945734|2.756947|2.796163|3.050852|6.563712|17.641685|8.877671|7.309566|4.773414|3.999839|4.178172|5.577810|7.071018|0.069343|0.063820|0.062840|0.077529|0.089567|0.075555|0.079479|0.068834|0.125619|0.162582|0.134676|0.232291|0.131759|0.221531|0.157253|0.124607|0.079528|0.090149|0.077085|0.069722|0.071320|0.500000| |2.878480|3.484708|3.783259|0.107655|2.998779|4.831504|0.122020|7.730323|14.289600|12.695034|5.641420|6.079751|0.115336|0.102760|4.745797|4.332341|5.066024|4.174532|4.543739|2.957481|18.584624|3.556611|2.564852|2.500363|2.330331|2.228575|2.270194|2.432081|5.373722|17.640757|8.890200|6.055963|4.374993|4.019028|4.569548|6.587395|7.100322|0.082008|0.074814|0.070933|0.088328|0.111410|0.078817|0.081629|0.073891|0.105012|0.140285|0.101113|0.140821|0.096787|0.133180|0.128769|0.101901|0.064511|0.069675|0.061854|0.057661|0.059437|0.304703|0.500000| |2.025555|2.295449|2.567137|0.074301|2.264036|3.036117|0.077887|3.725374|6.208629|6.580198|4.270441|4.484365|0.090805|0.081122|3.728361|4.137641|5.812930|5.415311|4.660606|3.336436|18.960013|4.337441|3.466153|3.428041|3.364716|3.328354|3.357947|3.433775|7.221060|7.004263|8.898732|17.702280|8.969071|5.695438|4.955533|5.650022|9.639436|0.058124|0.052674|0.052406|0.059759|0.067918|0.059826|0.065080|0.057013|0.087452|0.096574|0.095881|0.137032|0.134666|0.213180|0.138307|0.103498|0.075962|0.089766|0.087286|0.085897|0.087149|0.224260|0.158302|0.500000| |1.799016|1.957248|2.172219|0.064482|1.962879|2.406807|0.061223|2.802935|4.819685|4.503400|3.034825|3.528190|0.074727|0.065105|2.636335|2.793628|4.082932|3.715719|3.433505|2.572399|15.103511|3.543783|2.887317|2.797578|2.901238|3.123592|3.248394|3.112009|6.791607|4.077520|5.608432|8.846160|17.747466|8.967502|5.644055|4.952671|16.714629|0.052552|0.046877|0.047072|0.050580|0.057023|0.051220|0.056939|0.050741|0.065627|0.068638|0.068057|0.085109|0.104127|0.123213|0.108121|0.082485|0.064337|0.071096|0.075187|0.084787|0.090774|0.113190|0.101307|0.214610|0.500000| |2.529355|2.649001|2.989165|0.097104|2.592276|3.045810|0.072887|3.566402|6.421796|5.117333|3.222997|4.227919|0.095794|0.075031|2.587907|2.431166|3.373162|2.998167|3.376208|2.180716|13.680636|2.882419|2.140282|1.992553|1.940888|2.014862|2.165948|2.239929|5.290141|4.069735|5.609693|4.958930|5.648531|8.956604|17.744203|8.864374|16.742140|0.078536|0.064193|0.065084|0.064745|0.077037|0.064037|0.074746|0.068585|0.065666|0.068996|0.059442|0.070409|0.080921|0.088807|0.114067|0.083705|0.054006|0.052585|0.050461|0.053576|0.060723|0.095875|0.106851|0.107615|0.124653|0.500000| 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