Version2.3 2021-04-02T15:10:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 23-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@H](C(=O)N1CC(=O)Nc2c1cccc2)[NH2+]C[C@H]([C@@H]3CC=CS3)C4=c5ccccc5=[NH+]C4 C64697355 RHF 6-31G(d) (6D,7F) C[C@H](C(=O)N1CC(=O)Nc2c1cccc2)[NH2+]C[C@H]([C@@H]3CC=CS3)C4=c5ccccc5=[NH+]C4 C01[X(C25H28N4O2S1)] 174 C1 540 O=C1Nc2ccccc2N(C1)C(=O)[C@H]([NH2+]C[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1)C O=C1Nc2ccccc2N(C1)C(=O)[C@H]([NH2+]C[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1)C C[C@@H]([NH2+]C[C@H]([C@@H]1CC=CS1)C2=C3C=CC=CC3=[NH+]C2)C(=O)N4CC(=O)Nc5ccccc45 InChIKey=SGMMAJPXSLKXDN-ICPLQIHGSA-P InChI=1S/C25H26N4O2S/c1-16(25(31)29-15-24(30)28-21-9-4-5-10-22(21)29)26-14-19(23-11-6-12-32-23)18-13-27-20-8-3-2-7-17(18)20/h2-10,12,16,19,23,26H,11,13-15H2,1H3,(H,28,30)/p+2/t16-,19+,23+/m1/s1 InChI=1/C25H26N4O2S/c1-16(25(31)29-15-24(30)28-21-9-4-5-10-22(21)29)26-14-19(23-11-6-12-32-23)18-13-27-20-8-3-2-7-17(18)20/h2-10,12,16,19,23,26H,11,13-15H2,1H3,(H,28,30)/p+2/t16-,19+,23+/m1/s1/fC25H28N4O2S/h26-28H/q+2 C[C@H](C(=O)N1CC(=O)Nc2c1cccc2)[NH2+]C[C@H]([C@@H]3CC=CS3)C4=c5ccccc5=[NH+]C4 C01[X(C25H28N4O2S1)] 174 C01 540 O=C1Nc2ccccc2N(C1)C(=O)[C@H]([NH2+]C[C@@H](C1=c2ccccc2=[NH+]C1)[C@@H]1CC=CS1)C O=C1C[N]([C](=O)[C@H]([NH2]C[C@@H](C2=[C]3[C]([NH]C2)[CH]=[CH][CH]=C3)[C@@H]2CC=CS2)C)[C]2[C]([CH][CH][CH][CH]2)N1 C[C@@H]([NH2]C[C@H]([C@@H]1CC=CS1)C2=C3C=CC=C[C]3NC2)C(=O)N4CC(=O)N[C]5[CH][CH][CH][CH][C]45 InChIKey=RZRDLAFFICAHGD-ICPLQIHGSA-N InChI=1S/C25H28N4O2S/c1-16(25(31)29-15-24(30)28-21-9-4-5-10-22(21)29)26-14-19(23-11-6-12-32-23)18-13-27-20-8-3-2-7-17(18)20/h2-10,12,16,19,23,27H,11,13-15,26H2,1H3,(H,28,30)/t16-,19+,23+/m1/s1 InChI=1/C25H28N4O2S/c1-16(25(31)29-15-24(30)28-21-9-4-5-10-22(21)29)26-14-19(23-11-6-12-32-23)18-13-27-20-8-3-2-7-17(18)20/h2-10,12,16,19,23,27H,11,13-15,26H2,1H3,(H,28,30)/t16-,19+,23+/m1/s1/f/h28H 3376.5134333691 -1727.5526644 1-A 17072.5392 118 422 540 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -92.14477 -20.77352 -20.71610 -15.94743 -15.87411 -15.83282 -15.77962 -11.60160 -11.57990 -11.55511 -11.54835 -11.54608 -11.53939 -11.53121 -11.52306 -11.50796 -11.50712 -11.49682 -11.49216 -11.48212 -11.47582 -11.47558 -11.46726 -11.46374 -11.46035 -11.44629 -11.44568 -11.42231 -11.41847 -11.40546 -11.40398 -11.39893 -9.15575 -6.83861 -6.83738 -6.83524 -1.64880 -1.58759 -1.58004 -1.57729 -1.50310 -1.43572 -1.40313 -1.38617 -1.34328 -1.32883 -1.31490 -1.28005 -1.26596 -1.24550 -1.21451 -1.20611 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1.6476 3.7525 4.9921 4.2472 3.5261 1.6525 1.5545 2.7536 2.3621 1.7912 1.5935 3.7702 3.2794 1.6158 2.9310 3.5020 2.5800 3.0775 2.5605 2.3322 2.6477 1.7408 1.7186 1.3606 1.9976 2.3537 2.3436 2.3129 1.3259 3.4884 1.3752 2.2121 2.5405 1.3981 2.1431 2.3408 2.7915 2.8929 1.0897 1.8039 2.2652 2.1713 1.3920 1.1381 1.2430 1.5433 1.4198 1.1178 1.4499 2.4257 1.4038 1.8906 1.3184 1.4202 1.5208 1.9602 1.3257 1.3834 1.8079 1.4016 1.5232 1.7317 1.3794 2.1297 1.3605 1.9612 1.2936 1.4621 1.2772 2.5855 1.7710 1.6211 1.3009 1.3114 1.4038 1.1738 1.1051 1.0898 1.1097 1.5129 2.1407 3.2828 2.8536 5.1983 1.1919 4.5704 6.1750 5.3113 6.4374 6.1026 6.2744 9.4304 1.0714 1.0394 1.0851 1.0595 1.0910 1.0715 1.0901 1.1059 1.1053 1.0801 1.0740 1.1011 1.0905 1.0971 1.0917 1.1080 1.0909 1.0910 1.0955 1.0909 1.0988 1.0977 1.0997 1.1028 1.0602 1.0908 1.0790 1.0823 0.0006 0.0008 0.0030 0.0034 0.0061 0.0130 0.0118 0.0136 0.0295 0.0294 0.0310 0.0323 0.0571 0.0715 0.0579 0.0928 0.0776 0.1116 0.1566 0.1098 0.1433 0.0594 0.1452 0.1814 0.2015 0.2847 0.3295 0.3716 0.3413 0.2577 0.4780 0.5153 0.5875 0.7345 0.7097 0.6117 0.5858 0.5111 0.8962 0.8753 0.3568 0.7039 0.5884 0.6672 0.3620 0.9839 0.9151 0.7638 1.2455 1.0327 1.4747 1.3965 1.1282 0.9592 0.6039 1.4243 1.9637 1.7263 1.4688 0.7097 0.6705 1.2204 1.0637 0.8679 0.8486 2.0201 1.7680 0.9128 1.6837 2.0758 1.5631 1.9090 1.6507 1.5118 1.7202 1.1444 1.1586 0.9316 1.4024 1.6974 1.7036 1.6967 0.9835 2.6091 1.0380 1.6873 1.9711 1.1127 1.7901 1.9841 2.3998 2.5320 0.9897 1.6448 2.0801 2.0093 1.3427 1.1303 1.2630 1.5793 1.4858 1.1794 1.5426 2.6095 1.5320 2.1202 1.4863 1.7005 1.8312 2.3654 1.6172 1.7091 2.2722 1.7706 1.9732 2.2921 1.8297 2.8950 1.8672 2.7614 1.8363 2.1010 1.8701 3.7939 2.6160 2.4194 1.9496 1.9961 2.1712 1.8429 1.7435 1.7341 1.7676 2.4477 3.4826 5.4186 4.7487 9.3686 2.1804 8.5768 11.7579 10.2614 12.7799 12.3451 13.0530 22.3643 6.4170 6.3603 6.6454 6.5442 6.8074 6.7509 6.8840 7.0584 7.0554 6.9968 6.9779 7.2289 7.3442 7.3947 7.3946 7.5070 7.4127 7.4351 7.4794 7.4486 7.5430 7.5375 7.5782 7.6962 8.2366 8.9150 9.3600 9.4371 0.5019 0.4458 0.7906 1.6642 2.3580 1.3577 4.1201 0.4382 7.0241 0.7605 0.9594 1.4923 3.5673 1.5023 2.4226 1.3775 20.8602 3.6376 2.1371 3.1153 3.4816 0.2310 1.1380 5.0382 2.5203 3.2725 31.5788 20.8407 5.2323 0.8144 11.2618 15.0393 11.5384 14.7710 3.5412 13.2289 0.2810 4.2393 6.0688 12.5053 36.2828 9.5693 26.3398 25.5002 60.8096 50.2587 19.3232 35.1834 8.5080 4.5138 1.2834 39.8811 9.2965 23.9388 63.3460 6.4898 3.9476 10.5932 26.2271 58.4153 95.4998 9.4811 54.3663 5.9882 13.1319 2.4883 5.1019 1.5546 9.4129 4.8336 2.0870 4.6923 11.4022 1.5224 19.5549 0.8969 40.6469 1.7258 31.1321 26.6254 13.8720 5.5200 0.5049 15.0039 1.2104 3.3329 4.8282 1.4634 26.2149 38.5856 14.3346 5.7231 2.0499 27.5186 7.1077 20.4786 56.1514 14.7893 10.6219 30.7005 11.5161 3.5046 74.5349 8.7731 23.3494 31.4056 15.0480 26.1970 12.1490 23.5453 2.6733 12.4696 91.9447 8.5335 16.6041 18.7157 3.2386 152.8653 68.4915 37.1630 8.6540 217.4418 53.4690 67.0939 56.5111 45.3365 18.5738 275.1782 28.8189 17.2894 7.3447 14.4146 9.8242 23.6486 49.9907 153.0230 189.6445 16.6584 174.2965 73.2814 4.2760 69.6347 9.4393 450.2933 406.9211 641.2762 41.2422 8.1411 8.9840 22.1990 4.3554 3.1986 17.3100 8.6396 10.1782 0.7706 2.7276 1.5759 1.3208 11.7253 1.8563 0.4058 0.5128 0.9243 8.4962 1.1330 0.7312 7.2958 1.6015 3.1519 61.4659 78.6680 105.7351 217.2712 6.0853 3.6497 3.1090 2.1435 2.3732 1.1018 3.7995 4.7814 1.5147 3.3124 1.3000 3.8887 1.9117 2.7953 1.6093 0.5116 0.8178 1.9254 1.4287 0.9495 1.6781 0.3675 0.6330 2.0198 1.6137 1.1984 0.9614 2.0721 1.6415 3.6385 3.3898 1.1783 2.6113 2.8332 4.6831 1.6825 4.6496 2.0706 2.7498 3.2701 1.0710 4.0516 0.6859 5.0646 1.6861 1.7627 2.7004 4.1247 1.6220 2.5107 3.0076 14.8672 18.8801 6.9310 7.8782 0.9821 0.7903 4.5411 1.8026 2.2244 9.8929 2.3962 3.8781 2.9934 1.6473 3.6264 8.5730 2.5564 1.9756 2.5206 5.5830 12.0485 21.6781 4.7794 3.1305 1.3584 1.1160 0.2785 5.6463 3.3260 4.3303 8.6196 2.7883 15.0253 2.1490 23.3995 6.0662 4.0258 1.3630 16.1017 11.5122 8.4027 10.6281 5.2552 3.3794 3.0129 8.4886 13.8592 10.9896 3.3634 17.9770 11.2645 7.5462 2.1812 15.8325 28.8130 8.3533 24.8582 29.9882 9.7814 36.5420 4.3578 1.7251 10.9101 5.9527 7.6454 6.6203 2.7275 11.3964 44.4545 1.6254 9.6886 2.9540 10.0950 11.5315 113.8085 47.3226 4.9403 9.5195 9.2592 8.1004 16.5786 20.8050 1.7740 14.6064 298.0156 16.3300 86.7289 21.7037 12.8074 14.7099 42.3323 21.3628 181.2760 20.2070 20.3579 76.1543 90.5132 38.6252 225.8767 50.6886 83.2098 75.4355 130.3432 97.6661 1.8186 82.0456 54.4871 51.2900 54.7670 96.4507 19.1182 38.7244 80.7827 107.1227 146.2095 105.6514 180.5607 240.4441 198.6194 30.1518 19.0733 81.4679 76.3336 0.7450 0.7500 0.7480 0.7490 0.7203 0.7153 0.7491 0.7228 0.7403 0.5744 0.6635 0.7429 0.7430 0.5924 0.5390 0.2108 0.4737 0.4246 0.3478 0.4584 0.7479 0.6813 0.6751 0.3530 0.4627 0.7301 0.7363 0.6289 0.7470 0.7264 0.4216 0.1903 0.5261 0.6985 0.2538 0.4101 0.1707 0.5621 0.2684 0.5770 0.6584 0.5263 0.6217 0.3397 0.2606 0.7486 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0.6868 0.5116 0.8056 0.8504 0.7356 0.8563 0.4864 0.6068 0.6097 0.1960 0.2283 0.3845 0.0722 0.6959 0.3473 0.5046 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 6 6 1 6 8 7 6 6 8 7 6 6 6 6 6 6 7 1 1 6 6 1 6 1 6 6 6 16 6 6 6 6 6 6 6 7 1 6 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 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 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 10315.5333 24561.5638 27653.1498 0.99997 -0.00450 -0.00630 0.00463 0.99976 0.02162 0.00621 -0.02165 0.99975 1 0.00840 0.00353 0.00313 0.17495 0.07348 0.06526 18.92 21.58 42.14 47.05 65.70 89.78 95.21 102.32 127.06 138.05 144.14 161.36 201.08 231.45 248.32 297.47 299.16 324.25 342.74 356.89 381.68 387.33 404.94 428.07 478.85 524.07 587.83 597.76 608.31 620.28 651.28 671.85 681.55 701.32 750.96 756.41 758.58 775.60 794.74 820.23 837.65 863.70 882.23 896.16 924.75 942.44 967.07 979.87 996.04 1033.99 1044.43 1072.62 1076.58 1132.90 1134.79 1154.80 1175.60 1195.01 1209.78 1228.42 1231.07 1247.87 1257.85 1304.74 1367.85 1372.05 1376.31 1408.84 1420.65 1443.12 1459.01 1476.31 1505.03 1509.17 1510.87 1519.79 1539.06 1551.06 1570.55 1591.77 1598.13 1605.44 1614.37 1621.08 1628.48 1637.08 1651.05 1672.23 1713.08 1725.72 1737.93 1753.60 1786.42 1789.89 1796.23 1803.14 1840.98 1868.03 1889.39 1896.17 1917.49 1925.38 1933.40 1944.15 1958.12 1984.97 1990.24 2051.08 2056.84 2059.05 2070.33 2083.43 2101.35 2106.77 2133.42 2156.47 2158.74 2185.43 2195.89 2224.19 2233.25 2246.97 2268.16 2270.61 2278.11 2289.91 2294.68 2312.51 2331.08 2348.65 2354.40 2364.41 2365.62 2384.20 2390.78 2408.17 2418.01 2516.37 2535.19 2567.75 2586.50 2605.38 2641.05 2665.98 2703.58 2886.56 4587.26 4636.70 4638.66 4658.49 4682.13 4704.91 4710.36 4735.54 4735.83 4770.77 4777.87 4802.67 4864.46 4866.40 4878.27 4879.00 4886.14 4893.35 4897.76 4897.91 4911.20 4911.82 4920.60 4951.82 5224.45 5358.56 5520.74 5534.97 0.540131 0.566583 0.567527 0.479940 -1727.012533 -1726.986082 -1726.985137 -1727.072724 2.937682D-04 MUNgauss RevisionA2.1 retrievium 02-Apr-2021 DUDE C[C@H](C(=O)N1CC(=O)Nc2c1cccc2)[NH2+]C[C@H]([C@@H]3CC=CS3)C4=c5ccccc5=[NH+]C4 C64697355 RHF 6-31G(d) (6D,10F) C1 448.193298 |X|Y|Z| 61.233743 46.166760 105.789868 66.873609 29 6 7 16 24 4 1 |36.858105| |12.425948|36.858105| |8.760602|17.647223|0.500000| |7.443498|12.342321|0.240696|36.858105| |5.781342|8.126976|0.168635|15.710529|73.516695| |5.892740|7.680095|0.192009|14.299914|15.002639|53.358707| |5.695780|6.498653|0.188344|7.672026|9.383314|17.722305|36.858105| |5.232037|4.985963|0.134781|5.616673|7.703058|10.674718|12.523457|36.858105| |5.124266|4.472089|0.123416|4.525553|6.437114|7.508580|8.006870|15.984068|73.516695| |4.285156|4.172624|0.108638|5.108931|7.595661|9.634671|7.930762|14.048228|14.989439|53.358707| |3.851905|4.060359|0.104634|5.490517|8.613899|10.828896|6.970304|7.844107|9.577015|18.485310|36.858105| |4.273020|4.984267|0.126541|7.874644|12.109665|18.008968|7.930816|6.664924|8.393774|10.779986|13.705619|36.858105| |3.472636|4.131928|0.106469|6.148033|11.227300|10.419690|5.282921|4.507045|6.260350|7.046051|7.902807|13.770068|36.858105| |2.846477|3.208555|0.083621|4.319588|8.018370|6.940575|4.059581|3.785030|5.455204|6.206123|6.863023|7.972395|13.786499|36.858105| |2.714134|2.919634|0.076296|3.768988|6.727953|6.184816|3.910190|3.967327|5.743083|7.029507|7.959426|6.914124|7.947791|13.723908|36.858105| |3.040456|3.171266|0.082656|4.066475|6.875846|7.046783|4.686060|5.201196|7.245824|10.651714|13.737572|7.941020|6.851202|7.914687|13.784422|36.858105| |7.716618|12.619304|0.253060|7.888510|13.492377|7.094944|4.361130|3.601840|5.901202|4.389289|3.254665|3.947385|3.592547|2.878829|2.577411|2.693586|53.358707| |7.649569|9.203322|0.210114|5.817609|9.878373|5.810755|3.816644|3.290450|5.590690|3.983678|2.879851|3.348247|3.043482|2.518138|2.302133|2.420998|25.701651|0.500000| |6.912873|9.417232|0.184064|8.001983|16.658614|6.987855|4.079989|3.496404|5.657623|4.430859|3.355797|4.086085|3.787626|3.045112|2.708884|2.803932|25.601372|0.323346|0.500000| |4.974527|7.477716|0.201921|6.105118|10.993011|6.144744|3.834561|3.091700|5.038247|3.826472|2.919646|3.587318|3.464755|2.791631|2.442294|2.480550|17.265013|0.255123|0.255762|36.858105| |3.828394|4.889093|0.128717|4.358150|8.506902|4.661901|2.956616|2.514022|4.159252|3.203702|2.457963|2.928434|2.930185|2.463147|2.165154|2.161195|10.292576|0.191975|0.197722|12.380915|36.858105| |3.861178|4.611468|0.120775|3.905420|7.424768|4.232405|2.758100|2.401184|4.047722|3.041965|2.288609|2.659811|2.609743|2.228487|1.998215|2.017265|9.748567|0.212933|0.185174|8.903102|17.538789|0.500000| |3.023717|3.730634|0.104476|3.432546|6.480949|3.929755|2.575628|2.196280|3.657124|2.807361|2.158883|2.536381|2.586925|2.223271|1.957030|1.933046|6.673376|0.129283|0.126602|7.431956|12.233724|0.249197|36.858105| |2.682113|3.189483|0.087604|3.007424|5.789618|3.489199|2.287734|1.991570|3.327756|2.580003|1.989853|2.308744|2.380766|2.086081|1.843317|1.807404|5.574105|0.109967|0.110858|5.504727|8.892689|0.210238|17.607568|0.500000| |2.865491|3.413179|0.099514|3.003842|5.410824|3.536319|2.417518|2.077586|3.526124|2.615031|1.969433|2.264184|2.258847|1.962374|1.761676|1.763056|5.808340|0.120035|0.105612|5.869032|7.318608|0.199173|12.312984|0.247318|36.858105| |2.465856|2.916784|0.086730|2.659584|4.743093|3.246981|2.252677|1.933603|3.277549|2.444167|1.850440|2.116078|2.137023|1.877663|1.684781|1.674015|4.625998|0.093149|0.085458|4.495721|4.999760|0.129267|7.777900|0.181633|12.636401|36.858105| |2.412441|2.909849|0.086391|2.757461|4.959809|3.402999|2.330827|1.978406|3.308652|2.522562|1.939993|2.244746|2.312971|2.028652|1.795398|1.762704|4.522696|0.087737|0.084813|4.480354|4.818476|0.116406|7.413005|0.174112|7.962630|14.486878|36.858105| |2.752589|3.465798|0.099899|3.410589|6.374595|4.076863|2.662777|2.223892|3.643510|2.865336|2.250988|2.686114|2.830907|2.426927|2.092476|2.030960|5.587323|0.102790|0.106985|6.030485|6.678228|0.141105|10.365117|0.221552|6.998132|7.290925|10.730984|388.023441| |3.488759|4.276973|0.107077|4.226679|9.079314|4.528954|2.777813|2.418599|3.956959|3.181249|2.495501|2.979386|3.079117|2.621689|2.277214|2.231494|8.296924|0.150097|0.192350|7.454314|12.560463|0.251234|7.533607|0.205520|4.895303|3.830297|3.892364|39.125466|36.858105| |3.135936|3.572819|0.088858|3.517517|7.466382|3.880975|2.427180|2.185615|3.622865|2.908302|2.260593|2.617570|2.690666|2.363683|2.094479|2.054867|6.557764|0.127849|0.155872|5.120909|7.432141|0.199721|5.460790|0.165400|4.043637|3.231302|3.199975|29.183798|14.103257|36.858105| |2.941412|3.179847|0.080048|2.999614|6.060574|3.381593|2.183700|2.004675|3.388121|2.648667|2.015156|2.273132|2.287336|2.040197|1.850307|1.838896|5.706028|0.120202|0.129802|4.237717|5.846339|0.187078|4.639687|0.142548|3.827194|3.022474|2.872058|24.190758|7.400202|13.128656|36.858105| |2.556621|2.682793|0.067809|2.586992|5.201779|2.992213|1.948687|1.823617|3.096767|2.439569|1.855315|2.056601|2.078921|1.893675|1.735853|1.719038|4.536683|0.095182|0.103125|3.294002|4.164374|0.127228|3.556158|0.109480|3.057688|2.534449|2.432183|19.965097|5.134879|7.943613|14.246006|36.858105| |2.357607|2.483365|0.062615|2.490688|5.100917|2.919915|1.882689|1.773158|2.986554|2.412809|1.860520|2.057313|2.117325|1.958415|1.789739|1.748916|4.059966|0.082427|0.093683|2.955416|3.589730|0.102885|3.134310|0.096119|2.655117|2.281024|2.249568|18.729835|4.638818|6.841928|7.829404|13.084381|36.858105| |2.425059|2.616797|0.065633|2.715460|5.728658|3.174573|2.006675|1.874359|3.114329|2.575967|2.023016|2.267681|2.384590|2.205812|1.982864|1.909303|4.256457|0.083506|0.100001|3.147150|3.788986|0.102903|3.289850|0.100290|2.687913|2.338144|2.363855|20.382456|5.273558|7.594187|6.582852|7.700779|14.100870|36.858105| |2.775349|3.118138|0.077592|3.260940|7.104147|3.702933|2.291278|2.091081|3.436844|2.850481|2.258300|2.602421|2.755879|2.478046|2.180043|2.096468|5.279631|0.100455|0.126750|4.032374|5.078358|0.130765|4.188518|0.126929|3.214284|2.739934|2.802548|25.502415|8.394140|13.081050|7.617230|6.823209|8.080925|13.420221|36.858105| |2.806018|3.260955|0.081465|3.588103|8.085798|4.092894|2.471677|2.220826|3.589524|3.055318|2.480607|2.928444|3.217081|2.869214|2.449694|2.309073|5.370525|0.097816|0.128423|4.244482|5.044322|0.120660|4.256580|0.124623|3.185449|2.793032|2.961540|28.313260|8.270878|8.448841|5.292802|4.670042|5.274788|7.738733|14.597300|53.358707| |2.561223|2.935629|0.073939|3.309610|7.377426|3.900332|2.360157|2.142124|3.449103|2.994155|2.463874|2.884729|3.253696|2.985987|2.532275|2.340267|4.614722|0.084409|0.108526|3.592815|4.046304|0.098573|3.576989|0.104117|2.778289|2.509304|2.689800|25.104765|5.821739|5.914599|4.232008|3.958887|4.656841|6.836733|9.307715|25.959086|0.500000| |3.199119|3.964281|0.099673|4.364784|9.955815|4.805690|2.849649|2.467344|3.951679|3.327149|2.704967|3.307822|3.620661|3.075353|2.577988|2.452312|6.807648|0.117810|0.159690|5.942592|7.116075|0.150366|5.674409|0.155281|3.914715|3.373600|3.654037|38.576744|12.644388|8.200466|5.061287|4.101885|4.149983|5.190503|8.358252|17.914418|0.244388|36.858105| |17.564136|8.793462|0.211297|5.447973|8.101918|6.154462|4.569707|4.251508|7.789047|4.794581|3.179277|3.462989|2.927381|2.459648|2.353489|2.600678|9.576338|0.227845|0.166367|4.761820|3.785486|0.110574|3.027574|0.074592|2.970670|2.524953|2.414087|19.057211|3.334380|3.041305|2.950752|2.556969|2.308734|2.327211|2.636365|3.553717|0.065857|2.957940|0.500000| |17.627384|8.771820|0.208578|6.641662|8.899520|8.412938|6.815661|6.846113|12.648685|6.966612|4.261203|4.491860|3.498532|2.896481|2.834159|3.282162|7.574441|0.150139|0.142382|4.080370|3.211349|0.088841|2.648618|0.065788|2.538769|2.246463|2.217006|17.715281|2.967593|2.689025|2.526828|2.242035|2.099898|2.166728|2.442905|3.398923|0.064492|2.810433|0.303826|0.500000| |17.565350|8.780922|0.172364|6.885410|10.701860|7.292762|4.826641|4.733145|8.127105|5.703909|3.837198|4.190094|3.461443|2.882382|2.764188|3.084172|9.513133|0.192612|0.202299|4.531965|3.712462|0.104845|2.893337|0.072817|2.686291|2.304690|2.261825|18.549529|3.567796|3.311358|3.118710|2.744587|2.549019|2.619474|2.969283|4.034479|0.075208|3.282486|0.299468|0.302071|0.500000| |6.645741|7.588018|0.250552|7.131016|8.723326|12.178293|17.717599|8.971847|13.500010|7.898863|5.049305|5.677959|4.244615|3.361322|3.214489|3.717432|6.532001|0.119118|0.118321|4.160048|3.125643|0.082040|2.716603|0.066209|2.606330|2.408253|2.453381|19.591768|2.834117|2.465837|2.246051|1.985642|1.888553|1.989507|2.275842|3.292044|0.063313|2.813962|0.152032|0.225770|0.142851|0.500000| |4.355321|5.035887|0.152432|5.894582|7.930616|12.497982|17.588387|8.876198|11.350015|9.218249|6.513174|7.271101|5.282759|4.157361|3.993992|4.680440|5.049930|0.091023|0.096606|3.472407|2.731945|0.070207|2.456112|0.060763|2.316979|2.210494|2.318728|18.640371|2.568809|2.241790|2.013874|1.806537|1.755761|1.877460|2.136256|3.164264|0.062279|2.678225|0.102934|0.137889|0.105598|0.302787|0.500000| |3.772655|3.538500|0.092371|4.123388|6.404543|7.074604|5.742118|9.462735|13.607949|25.959888|9.125444|5.782413|4.251906|3.994112|4.731281|7.157832|3.861328|0.072982|0.079992|2.482232|2.125164|0.056640|1.875715|0.048310|1.759109|1.647642|1.691907|13.515412|2.121641|1.970803|1.816622|1.691791|1.678522|1.780683|1.942229|2.805466|0.056382|2.205928|0.088709|0.124457|0.104802|0.128870|0.143004|0.500000| |3.441447|4.301512|0.111664|6.369922|12.451039|9.506509|4.811657|3.919389|5.632970|5.718409|5.637964|8.940268|17.762885|8.913004|5.646870|4.944374|5.317648|0.090080|0.114408|3.952335|3.329986|0.080171|2.946997|0.074831|2.510481|2.377817|2.617295|23.619805|3.530646|2.992025|2.480931|2.225447|2.264966|2.583694|3.064766|5.028422|0.103341|4.338336|0.081602|0.093321|0.094466|0.113357|0.133821|0.097975|0.500000| |2.525913|2.853187|0.074969|3.699906|7.064602|5.619197|3.379614|3.132841|4.663392|4.937508|4.948986|5.663195|8.936213|17.743641|8.903813|5.639491|3.605506|0.064791|0.077959|2.633161|2.381512|0.059599|2.185852|0.057573|1.917062|1.850609|2.017255|17.211838|2.569303|2.328219|2.000075|1.868168|1.953554|2.221643|2.484771|3.971354|0.086268|3.078296|0.061707|0.070426|0.071161|0.080540|0.096775|0.090760|0.214747|0.500000| |2.366060|2.510383|0.066068|3.117628|5.622446|4.923866|3.227124|3.318107|4.988961|5.691299|5.663180|4.974963|5.653096|8.911581|17.738325|8.961832|3.078094|0.056843|0.065953|2.161352|1.952251|0.050353|1.785525|0.047136|1.615507|1.554232|1.654769|13.565624|2.060813|1.919929|1.710297|1.621272|1.682743|1.859996|2.015182|3.062600|0.065242|2.325783|0.057956|0.068383|0.067174|0.075960|0.092043|0.111810|0.124146|0.214736|0.500000| |2.778936|2.809247|0.073803|3.427742|5.780651|5.724923|4.062945|4.791100|7.047835|9.719150|8.921186|5.647289|4.941520|5.632117|8.906810|17.726081|3.275023|0.061137|0.069213|2.210617|1.948352|0.051089|1.754626|0.045801|1.618504|1.540394|1.611131|12.998710|2.002468|1.867177|1.694919|1.597483|1.623841|1.755622|1.901772|2.810640|0.058112|2.168049|0.067084|0.084281|0.078513|0.092515|0.112817|0.212382|0.107394|0.123996|0.215571|0.500000| |4.594151|7.116692|0.194471|6.987457|12.874726|7.070407|4.188032|3.263032|5.166358|4.094228|3.225460|4.136429|4.117322|3.209276|2.726166|2.728082|12.415740|0.180872|0.217960|17.711345|8.713320|0.173604|6.471148|0.138846|4.962403|4.188890|4.489281|46.617147|6.850634|4.681657|3.737557|3.010680|2.807782|3.080099|3.972643|6.077005|0.107146|6.605139|0.116384|0.109357|0.117246|0.121702|0.107385|0.072727|0.136871|0.084114|0.066292|0.066412|0.500000| |4.733284|6.784941|0.213979|5.193394|8.651359|5.644399|3.769898|3.018208|5.011819|3.651716|2.729991|3.277826|3.118987|2.551003|2.266788|2.323489|12.428647|0.224782|0.180934|17.663889|8.798407|0.209167|7.041206|0.141578|6.659602|5.103715|4.884144|41.830895|5.477504|4.132333|3.648512|2.911075|2.598019|2.711676|3.336351|4.711078|0.083723|4.552546|0.132260|0.110863|0.114518|0.118126|0.096349|0.066092|0.096912|0.066822|0.056056|0.058110|0.303360|0.500000| |3.232226|3.874270|0.116302|3.246686|5.673842|3.802715|2.641480|2.250920|3.846889|2.785087|2.070248|2.377314|2.322572|1.998761|1.806190|1.830428|6.584360|0.140129|0.113789|6.592390|7.052476|0.202247|8.647909|0.175402|17.495535|8.926748|6.345157|41.481669|4.559007|3.769477|3.608965|2.896363|2.509385|2.529289|3.003894|4.056674|0.072589|3.661507|0.095010|0.078937|0.082162|0.080888|0.069721|0.051861|0.071045|0.053603|0.045765|0.046715|0.146344|0.237645|0.500000| |2.659657|3.048810|0.087145|2.686543|4.877483|3.176632|2.182540|1.914822|3.279018|2.423760|1.815149|2.057819|2.048692|1.803057|1.633776|1.637150|5.172705|0.110563|0.096482|4.788918|6.207456|0.189885|8.781572|0.229123|17.570259|8.802808|5.918296|37.455227|4.520096|4.010908|4.042216|3.243835|2.745896|2.705699|3.158295|4.115628|0.073343|3.550183|0.077553|0.065503|0.070316|0.065113|0.057871|0.045689|0.062511|0.049031|0.041876|0.042033|0.112722|0.143890|0.303674|0.500000| |2.251677|2.595489|0.077479|2.359544|4.168187|2.926191|2.066160|1.795435|3.073354|2.266644|1.702242|1.919210|1.926737|1.711607|1.552344|1.548178|4.013009|0.082200|0.074436|3.689208|3.991979|0.107682|5.511614|0.138501|8.433595|17.741284|9.059407|37.158268|3.186430|2.788990|2.681889|2.299169|2.071520|2.098465|2.402005|3.299804|0.061269|2.839305|0.064672|0.057602|0.058443|0.061515|0.056567|0.042723|0.058777|0.046854|0.039998|0.039862|0.095704|0.116585|0.196375|0.205193|0.500000| |2.181072|2.595141|0.077250|2.505184|4.481770|3.167011|2.192402|1.870910|3.130032|2.397594|1.848820|2.122426|2.203220|1.956868|1.736020|1.695874|3.900525|0.075579|0.073934|3.690691|3.835969|0.094386|5.288100|0.132740|5.559825|8.903075|17.772627|54.836960|3.273697|2.763082|2.495867|2.164079|2.033685|2.143047|2.496152|3.620149|0.068545|3.196522|0.060353|0.056523|0.056899|0.063587|0.061482|0.044817|0.068931|0.054429|0.044708|0.043190|0.105550|0.110578|0.132958|0.126165|0.207739|0.500000| |3.046963|3.267013|0.083397|2.956797|5.783640|3.337129|2.193091|2.007265|3.426050|2.613942|1.962766|2.204981|2.186159|1.940298|1.771360|1.777970|5.956836|0.132021|0.129123|4.430222|6.179333|0.226223|4.923662|0.147753|4.300400|3.261204|2.992562|24.359475|6.511586|8.660557|17.748344|9.066938|5.576098|4.801975|5.473883|5.823810|0.097903|4.398515|0.087294|0.072171|0.088194|0.063636|0.056077|0.049796|0.065562|0.052494|0.045414|0.045689|0.104141|0.109275|0.114191|0.130991|0.080816|0.071446|0.500000| |2.385008|2.449840|0.062538|2.330667|4.582778|2.732409|1.808972|1.708477|2.930678|2.277908|1.714684|1.877188|1.881352|1.725346|1.599015|1.593172|4.057430|0.086918|0.090120|2.917862|3.580506|0.111734|3.149758|0.096088|2.831898|2.367500|2.241828|17.830219|4.101225|5.620728|9.068862|17.753426|8.751767|5.587639|4.931857|5.032760|0.090106|3.354087|0.067251|0.058541|0.070864|0.051454|0.046661|0.044169|0.055403|0.047185|0.041673|0.041444|0.073773|0.073506|0.075160|0.085020|0.060659|0.055786|0.216944|0.500000| |2.126256|2.204217|0.055973|2.213900|4.466629|2.640487|1.721692|1.639792|2.777257|2.241412|1.721513|1.877832|1.929453|1.809343|1.671347|1.633667|3.510411|0.071707|0.079871|2.538078|2.991327|0.085953|2.679302|0.081544|2.332856|2.040093|2.010287|16.380094|3.676901|4.937924|5.644935|8.768686|17.726028|9.097105|5.700985|5.725196|0.108707|3.396043|0.058042|0.053252|0.063848|0.047875|0.044777|0.043657|0.056732|0.050266|0.044011|0.042462|0.067413|0.063098|0.061567|0.067305|0.052126|0.051060|0.124047|0.215460|0.500000| 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