Version2.4 2021-05-24T13:09:36Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(C)c1ccc(cc1)Nc2nnc(s2)SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-] C13345736 RHF 6-31G(d) (6D,7F) CC(C)c1ccc(cc1)Nc2nnc(s2)SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-] C01[X(C21H18N5O3S2)] 141 C1 509 CC(c1ccc(cc1)Nc1nnc(s1)SCc1nc2cc(ccc2c(=O)[nH]1)C(=O)[O-])C CC(c1ccc(cc1)Nc1nnc(s1)SCc1nc2cc(ccc2c(=O)[nH]1)C(=O)[O-])C CC(C)c1ccc(Nc2sc(SCC3=Nc4cc(ccc4C(=O)N3)C([O-])=O)nn2)cc1 InChIKey=GKZXNHRTHASHNM-UHFFFAOYSA-M InChI=1S/C21H19N5O3S2/c1-11(2)12-3-6-14(7-4-12)22-20-25-26-21(31-20)30-10-17-23-16-9-13(19(28)29)5-8-15(16)18(27)24-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,28,29)(H,23,24,27)/p-1 InChI=1/C21H19N5O3S2/c1-11(2)12-3-6-14(7-4-12)22-20-25-26-21(31-20)30-10-17-23-16-9-13(19(28)29)5-8-15(16)18(27)24-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,28,29)(H,23,24,27)/p-1/fC21H18N5O3S2/h22,24H/q-1 CC(C)c1ccc(cc1)Nc2nnc(s2)SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-] C01[X(C21H18N5O3S2)] 141 C01 509 CC(c1ccc(cc1)Nc1nnc(s1)SCc1nc2cc(ccc2c(=O)[nH]1)C(=O)[O-])C O=C1NC(=N[C]2[C]1[CH][CH][C]([CH]2)[C](=O)=O)CSC1=N[N][C](S1)N[C]1[CH][CH][C]([CH][CH]1)C(C)C CC(C)[C]1[CH][CH][C]([CH][CH]1)N[C]2[N]N=C(SCC3=N[C]4[CH][C]([CH][CH][C]4C(=O)N3)[C](=O)=O)S2 InChIKey=PAEDZQAVCWTJLC-UHFFFAOYSA-N InChI=1S/C21H18N5O3S2/c1-11(2)12-3-6-14(7-4-12)22-20-25-26-21(31-20)30-10-17-23-16-9-13(19(28)29)5-8-15(16)18(27)24-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,27) InChI=1/C21H18N5O3S2/c1-11(2)12-3-6-14(7-4-12)22-20-25-26-21(31-20)30-10-17-23-16-9-13(19(28)29)5-8-15(16)18(27)24-17/h3-9,11H,10H2,1-2H3,(H,22,25)(H,23,24,27)/f/h22,24H 2923.4490638847 -2097.6274986 1-A 34112.8476 118 391 509 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.94339 -91.90945 -20.44178 -20.30676 -20.30624 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391.1622 401.0010 455.6802 465.1184 488.2765 488.9919 504.0109 519.9927 538.1229 589.2801 610.5919 610.9113 612.3567 632.6126 636.0108 636.4175 670.5240 679.5627 686.2276 704.0838 706.3812 765.3570 773.0145 793.1151 811.1590 811.5598 826.2218 862.8292 880.9989 889.8382 893.7700 903.2479 921.2412 926.3463 963.0218 964.9582 979.5720 1011.8033 1016.1329 1031.3810 1040.3666 1062.3046 1074.3416 1107.1234 1113.0666 1123.3971 1125.6855 1158.8626 1159.8310 1177.1207 1213.3931 1218.3746 1225.2318 1231.1625 1235.1186 1259.6518 1274.9286 1301.2974 1303.2841 1319.3811 1321.4212 1326.6102 1347.4668 1366.0921 1392.9252 1407.4148 1422.5483 1456.6369 1479.6813 1482.1030 1511.0460 1517.3443 1553.1256 1568.3984 1568.9356 1583.8093 1604.4457 1619.0729 1632.4392 1638.2135 1647.6418 1652.4515 1662.4779 1690.4684 1701.3955 1730.4576 1746.1727 1765.9631 1795.3024 1798.8901 1824.8862 1896.5299 1932.2792 1948.0729 3195.5915 3199.7236 3203.6098 3251.9692 3255.9530 3261.2979 3269.8447 3272.9609 3304.1654 3337.9469 3356.0020 3367.1860 3384.5817 3420.4840 3427.9897 3456.0375 3858.2900 3885.9251 7.0327 3.6505 7.7766 6.1161 8.2687 5.1251 6.0495 7.8237 6.4910 7.8932 4.9815 6.5449 3.9338 7.0780 9.6844 4.9435 6.9099 4.5004 1.6579 6.1398 1.6140 4.6762 1.2340 12.2499 4.7808 4.8950 4.0239 1.3416 5.7118 8.6001 5.1660 3.6325 3.6821 3.2427 6.8930 3.5821 8.2495 10.1962 4.1505 5.1998 2.4740 4.9542 1.4459 10.1964 6.2414 11.1785 7.4210 10.0973 3.0740 8.4767 5.4080 4.9328 4.1788 8.1949 3.5640 7.8609 3.6533 5.3019 6.1180 9.7527 7.3914 6.1903 1.4211 1.4040 2.5885 1.6674 1.1504 1.7009 5.0334 1.5721 1.4642 1.3516 1.3463 2.9828 4.3841 1.3177 2.6534 3.9278 3.0096 1.8725 2.3110 2.1116 5.8065 1.8378 2.5994 2.5838 2.3649 1.0917 1.3842 2.7248 3.7852 1.9821 1.8636 2.6016 2.2947 4.1072 1.6065 1.3270 1.6490 1.4784 12.4817 1.2670 1.3971 5.2269 1.9839 1.6209 1.3779 1.0465 1.0501 1.0512 1.0636 2.7577 2.1789 8.9688 2.5242 8.1310 8.6764 3.1069 6.1847 5.4416 8.9867 12.5421 9.3011 1.0364 1.0610 1.0606 1.1029 1.0588 1.1019 1.1029 1.1027 1.1073 1.0891 1.0913 1.0943 1.0906 1.0936 1.0921 1.0936 1.0789 1.0779 0.0003 0.0005 0.0023 0.0022 0.0085 0.0067 0.0096 0.0157 0.0186 0.0359 0.0279 0.0503 0.0393 0.0990 0.1365 0.0894 0.1520 0.1074 0.0588 0.2297 0.0633 0.2095 0.0570 0.6284 0.3168 0.3253 0.2917 0.1002 0.4479 0.7753 0.4894 0.4444 0.4693 0.4555 0.9711 0.5361 1.3142 1.7396 0.8492 1.1422 0.5440 1.0945 0.3409 2.4301 1.4894 2.9612 2.0192 2.8015 0.8979 2.4920 1.8665 1.7367 1.5487 3.1769 1.3830 3.1617 1.6025 2.4245 2.8542 4.5901 3.5530 3.0954 0.7185 0.7672 1.4201 0.9427 0.6939 1.0347 3.1546 1.0026 0.9735 0.9192 0.9722 2.1773 3.2599 0.9838 2.0995 3.1131 2.4570 1.6243 2.0212 1.8677 5.1856 1.6519 2.4301 2.4745 2.3595 1.0925 1.4197 2.8033 3.9249 2.1204 2.0491 2.9740 2.6781 4.8970 2.0083 1.7118 2.1342 1.9889 16.9314 1.8007 2.0248 7.5807 2.9321 2.4584 2.1281 1.6432 1.6604 1.6813 1.7112 4.4907 3.6686 15.2965 4.4535 14.6072 15.9424 5.9000 11.7917 10.6769 19.0445 27.5905 20.7968 6.2357 6.3999 6.4133 6.8718 6.6133 6.9053 6.9477 6.9594 7.1224 7.1498 7.2420 7.3098 7.3608 7.5384 7.5613 7.6960 9.4628 9.5903 2.8451 1.3024 3.9063 0.0629 2.9620 0.4160 0.1521 7.4758 4.5207 2.8523 1.4210 0.1191 7.3121 1.4977 0.8059 0.1434 3.0030 0.4490 0.1765 9.5440 1.1626 4.3703 0.0756 0.7931 0.1829 4.4904 1.7681 95.2667 5.5829 3.4380 7.1412 3.4307 0.8434 1.6860 2.4016 0.5718 14.7643 7.8734 17.9061 0.3598 14.8319 2.6605 53.6119 0.1742 21.0280 5.8816 4.4222 0.8346 8.6693 1.3843 5.7838 4.9020 35.3908 19.2629 3.0647 77.1029 94.2420 16.0425 4.6659 103.9716 7.3648 9.2278 27.8386 36.4216 0.1954 3.2382 0.8720 3.8390 19.0487 0.0183 14.8620 0.3553 1.5926 1.8727 11.0099 0.0255 11.4913 89.8767 16.5088 8.9542 14.4302 1.2599 31.7012 28.6446 1.2654 24.8633 10.9046 0.0183 5.9677 3.1059 118.6333 9.0498 72.7850 7.7682 279.5533 160.4121 121.9267 2.4479 44.1977 0.7968 674.5423 2.3373 30.5533 78.8350 98.6373 17.4406 16.5253 0.0004 1.5454 6.2181 6.7347 58.8257 75.5306 870.3790 250.4431 74.6319 339.2495 81.6583 88.8052 61.1193 310.2108 617.0291 738.6957 31.7202 39.7676 29.1664 0.6687 8.7688 133.3220 33.2374 49.9644 2.2401 25.4186 22.8373 28.2064 8.6901 5.6544 1.5444 4.0546 65.8119 47.6634 0.0268 0.5813 0.2120 1.1105 0.7851 6.5244 0.3707 0.6387 0.9823 0.5446 0.6530 0.3049 2.5930 0.9095 2.1294 1.1373 1.3311 0.4865 0.8549 1.0441 0.8114 1.8007 0.1034 5.0697 0.7850 0.5518 0.1861 0.5798 2.0485 1.7469 0.3948 1.8908 1.3526 0.8772 0.4053 0.8833 1.1174 0.7740 0.8792 5.4678 0.4559 0.6069 2.6992 1.6741 3.1710 2.3426 5.0214 9.2638 0.3700 18.7588 31.9853 6.8136 1.4779 10.0945 2.7085 5.3249 2.7119 24.1363 0.6595 0.6288 4.5750 9.0211 2.0517 1.4657 10.0755 2.7656 0.5621 1.7788 15.0407 9.7983 1.8611 2.3238 1.0092 1.8628 1.7087 0.0886 4.1608 7.1780 3.7699 1.3681 3.1354 7.0671 49.7736 1.8379 0.3795 9.6547 39.3022 10.5293 56.7287 12.5595 8.2158 9.7482 0.3493 78.1692 122.7564 92.0032 15.4881 12.7186 64.4079 2.2795 41.7468 1.3062 3.0690 13.4662 4.4299 30.2205 5.7656 27.5200 4.6464 37.8311 8.1439 13.8774 20.8195 35.0925 1.0074 78.1270 517.7685 14.6080 71.1085 415.6820 240.6651 1.1995 29.4301 1.5786 123.7222 209.2673 7.2315 113.5877 222.7917 37.3708 74.4836 48.8688 50.0116 73.1569 128.5346 64.9872 132.8825 54.1717 62.5418 70.9568 84.0493 0.7500 0.7500 0.7112 0.7500 0.7500 0.7500 0.7500 0.6716 0.7500 0.7500 0.7500 0.1189 0.7500 0.7500 0.1892 0.7500 0.1280 0.1669 0.7500 0.7500 0.7500 0.7476 0.7388 0.3073 0.7500 0.2458 0.4314 0.7500 0.4289 0.6608 0.7500 0.7500 0.7500 0.7500 0.0507 0.0409 0.7290 0.3300 0.7500 0.2325 0.7497 0.3006 0.7500 0.7500 0.1502 0.7500 0.3223 0.2602 0.7500 0.3182 0.1443 0.7212 0.7500 0.1436 0.7500 0.3900 0.7500 0.2817 0.7500 0.0957 0.4666 0.0452 0.7500 0.7500 0.7473 0.7500 0.7500 0.7500 0.2454 0.7500 0.7500 0.7500 0.7500 0.1840 0.7477 0.7500 0.1204 0.6650 0.1456 0.7338 0.5559 0.7500 0.2412 0.4809 0.2020 0.4568 0.2722 0.7500 0.2051 0.3182 0.6961 0.2763 0.5628 0.2696 0.2474 0.2239 0.1653 0.7500 0.3065 0.1105 0.1777 0.7500 0.6513 0.7108 0.7273 0.3449 0.4352 0.7500 0.7500 0.7238 0.3327 0.7148 0.2872 0.3724 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0.4791 0.7192 0.8571 0.5489 0.4154 0.6412 0.3333 0.8571 0.3993 0.0868 0.8571 0.1040 0.7471 0.8571 0.8318 0.8571 0.7163 0.5290 0.3112 0.5865 0.3924 0.3784 0.3634 0.4197 0.2354 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 6 6 6 6 6 6 6 6 6 7 6 7 7 6 16 16 6 6 7 1 6 8 6 6 6 6 6 6 7 6 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 12.00000 31.97207 31.97207 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 15.99491 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 4170.8769 58563.2564 62333.1712 1.00000 -0.00102 -0.00000 0.00102 1.00000 0.00000 0.00000 -0.00000 1.00000 1 0.02077 0.00148 0.00139 0.43270 0.03082 0.02895 12.90 21.10 32.20 35.73 59.95 67.55 74.64 83.89 100.24 126.49 140.16 164.31 187.41 221.63 222.53 252.10 277.99 289.61 352.92 362.54 371.08 396.71 402.78 424.54 482.49 483.21 504.69 512.37 524.92 562.80 576.95 655.62 669.20 702.52 703.55 725.16 748.15 774.24 847.84 878.51 878.97 881.04 910.19 915.08 915.66 964.73 977.74 987.33 1013.02 1016.32 1101.18 1112.20 1141.12 1167.08 1167.65 1188.75 1241.42 1267.56 1280.28 1285.94 1299.57 1325.46 1332.81 1385.57 1388.36 1409.39 1455.76 1461.99 1483.93 1496.86 1528.42 1545.74 1592.90 1601.45 1616.32 1619.61 1667.34 1668.74 1693.61 1745.80 1752.97 1762.84 1771.37 1777.06 1812.36 1834.34 1872.28 1875.14 1898.30 1901.23 1908.70 1938.70 1965.50 2004.11 2024.96 2046.73 2095.78 2128.93 2132.42 2174.06 2183.12 2234.60 2256.58 2257.35 2278.75 2308.44 2329.48 2348.72 2357.02 2370.59 2377.51 2391.93 2432.21 2447.93 2489.74 2512.35 2540.83 2583.04 2588.20 2625.60 2728.68 2780.12 2802.84 4597.74 4603.69 4609.28 4678.86 4684.59 4692.28 4704.58 4709.06 4753.96 4802.56 4828.54 4844.63 4869.66 4921.31 4932.11 4972.47 5551.22 5590.98 0.394295 0.420824 0.421768 0.331508 -2097.233204 -2097.206674 -2097.205730 -2097.295990 3.027335D-04 MUNgauss RevisionA2.1 retrievium 24-May-2021 DUDE CC(C)c1ccc(cc1)Nc2nnc(s2)SCc3[nH]c(=O)c4ccc(cc4n3)C(=O)[O-] C13345736 RHF 6-31G(d) (6D,10F) C1 452.085108 |X|Y|Z| 177.688849 47.519805 16.743096 52.094299 24 6 7 16 17 5 2 |36.858105| |12.410858|36.858105| |7.529415|12.410866|36.858105| |7.515484|12.520486|7.515489|36.858105| |5.305763|7.523054|5.305794|13.750316|36.858105| |3.991987|4.978379|3.991997|7.825163|13.721018|36.858105| |3.719315|4.390288|3.719314|6.760830|7.952163|13.738251|36.858105| |4.300502|4.986712|4.300488|7.882647|6.954817|7.958848|13.662748|36.858105| |6.047812|7.471925|6.047778|13.673329|8.043375|6.881959|7.901881|13.821204|36.858105| |2.943566|3.317827|2.943563|4.513933|5.128679|7.716782|13.559153|7.986808|5.200005|53.358707| |2.531908|2.829572|2.531927|3.641844|4.297365|6.243761|7.618480|5.151222|3.890227|19.039796|36.858105| |2.481208|2.799753|2.481230|3.535796|4.408454|6.397516|6.310296|4.343689|3.540998|10.994667|14.966323|53.358707| |2.113186|2.339370|2.113209|2.822849|3.380389|4.405330|4.360074|3.334646|2.823030|7.353351|8.637553|18.870269|53.358707| |1.951049|2.129311|1.951068|2.545033|2.927677|3.709291|3.919742|3.131175|2.620815|6.964266|7.983047|11.693776|20.480271|36.858105| |2.090718|2.271873|2.090736|2.773904|3.090686|3.976224|4.691668|3.786618|3.000975|9.634081|10.871798|10.170888|10.215645|10.855402|388.023441| |1.655401|1.780769|1.655418|2.061306|2.311632|2.769154|2.882849|2.442186|2.113702|4.783370|4.626936|6.607758|9.548697|10.836049|44.607288|388.023441| |1.611879|1.740204|1.611894|1.986032|2.262854|2.661277|2.632808|2.225851|1.979732|4.127310|3.871296|6.103773|9.017901|7.077502|30.846779|74.662470|36.858105| |1.431226|1.531090|1.431239|1.716919|1.921990|2.199454|2.181784|1.896850|1.712599|3.349718|2.985975|4.507464|5.921368|4.683041|23.906412|49.736029|12.651600|36.858105| |1.377643|1.472787|1.377657|1.632414|1.830011|2.059490|2.004921|1.754342|1.608305|2.999720|2.613571|3.999649|5.036402|3.726068|19.908897|33.891900|7.867654|13.886203|53.358707| |1.433027|1.538251|1.433042|1.703579|1.928051|2.166164|2.074932|1.803576|1.661706|3.069278|2.675346|4.194364|5.267700|3.711190|19.692471|31.288270|7.448669|9.216157|26.011925|0.500000| |1.253857|1.332035|1.253869|1.459925|1.617105|1.791820|1.750197|1.556574|1.439887|2.590836|2.202406|3.296305|3.973171|2.964927|16.773269|26.272992|5.088281|7.830299|18.714022|0.261331|36.858105| |1.215407|1.289853|1.215419|1.401981|1.551747|1.699963|1.644602|1.469914|1.372828|2.399575|2.013315|3.023845|3.559747|2.594907|14.980908|21.805396|4.093029|5.430404|11.577625|0.219266|15.837783|73.516695| |1.191163|1.259529|1.191173|1.380307|1.512805|1.675881|1.662576|1.492344|1.375425|2.481603|2.095581|3.058774|3.649818|2.824199|16.422821|25.970235|4.504610|6.985628|10.929398|0.161654|13.054419|14.177327|36.858105| |1.095959|1.153443|1.095968|1.253506|1.362294|1.492541|1.482231|1.345868|1.249489|2.191897|1.818814|2.625954|3.050068|2.346814|14.139131|20.700421|3.385983|4.620567|7.054377|0.117950|7.666348|11.613949|13.630107|36.858105| |1.047344|1.098322|1.047352|1.192314|1.285720|1.406225|1.409779|1.290127|1.196447|2.090816|1.721203|2.446005|2.808838|2.194089|13.553853|19.353804|2.977479|3.878533|5.436541|0.093403|5.094619|7.904659|7.941618|13.874873|36.858105| |1.074551|1.126482|1.074558|1.229479|1.322521|1.455664|1.474770|1.350120|1.243100|2.211177|1.826345|2.564523|2.956677|2.364263|14.723099|21.456333|3.138462|4.061414|5.242305|0.089316|4.484723|6.672436|6.831474|7.894845|13.587249|36.858105| |1.162700|1.223422|1.162709|1.346907|1.457144|1.621996|1.649761|1.496235|1.365334|2.505746|2.103362|2.957559|3.485578|2.847902|17.322312|27.422243|3.954097|5.382323|6.354456|0.104230|5.087500|7.065893|7.895368|6.852182|7.933243|13.791087|36.858105| |1.232556|1.303558|1.232566|1.440166|1.575345|1.763463|1.774049|1.588884|1.448873|2.693443|2.297562|3.306081|4.001789|3.225352|18.669275|31.965116|5.154210|8.348730|9.643163|0.143580|7.715763|9.390286|13.611903|7.875714|6.860914|7.905101|13.686577|36.858105| |1.351962|1.437557|1.351973|1.607325|1.774144|2.019533|2.039213|1.798874|1.620958|3.151556|2.764153|4.011094|5.075132|4.227083|23.030275|47.510814|7.890272|15.139051|11.161040|0.164944|6.685227|8.367949|7.799389|5.133960|4.561733|5.182474|7.925809|13.610268|53.358707| |1.012476|1.056772|1.012483|1.149218|1.225161|1.341318|1.368755|1.266373|1.168262|2.047889|1.668519|2.309019|2.611766|2.095173|13.487257|18.468766|2.586104|3.134484|4.012769|0.071039|3.283007|5.124634|4.385974|4.968289|7.428738|12.251899|7.466389|4.962318|5.234743|36.858105| |0.954419|0.994100|0.954425|1.074745|1.142650|1.242126|1.262334|1.173438|1.089417|1.872071|1.512858|2.097912|2.348835|1.858689|12.042963|15.953116|2.268661|2.707249|3.577212|0.064459|2.973228|4.805274|3.829597|4.598053|6.876483|8.114795|5.287558|4.004501|4.329973|15.496425|73.516695| |1.032424|1.076721|1.032430|1.174892|1.248460|1.371558|1.412034|1.309548|1.202095|2.128020|1.731813|2.368816|2.672117|2.176235|14.233984|19.291095|2.589738|3.057835|3.783808|0.067417|2.968649|4.606023|3.818399|3.999956|5.260966|8.104737|6.871658|4.575093|5.176599|15.509799|15.155609|73.516695| |17.532968|8.773837|6.894539|5.480705|4.268258|3.326083|3.090635|3.475655|4.572787|3.443647|2.225523|2.995582|2.597815|1.767948|13.319694|10.822434|1.492996|1.337293|1.762791|0.037435|1.185822|2.052756|1.126507|1.041226|0.995492|1.018100|1.096394|1.160391|1.721579|0.960975|1.615858|1.738291|0.500000| |17.560174|8.760677|5.475971|6.892857|5.406473|4.137244|3.789960|4.222943|5.566264|4.103613|2.617134|3.519168|2.993917|2.020189|15.290099|12.156894|1.670721|1.479677|1.940016|0.041262|1.294463|2.230821|1.226843|1.126767|1.074741|1.101869|1.193732|1.268633|1.897112|1.035878|1.734815|1.876136|0.300943|0.500000| |17.541076|8.737901|6.792581|6.718296|4.670198|3.743963|3.702053|4.529414|6.470776|4.037881|2.510081|3.274774|2.795943|1.923506|14.935247|11.632516|1.572283|1.399312|1.822806|0.038477|1.221105|2.097004|1.167310|1.075495|1.032322|1.063285|1.150632|1.213490|1.811092|1.006015|1.684643|1.830098|0.301783|0.301719|0.500000| |8.954428|17.530639|8.954427|9.023365|7.449390|4.828582|4.000693|4.207319|5.601428|4.213522|2.729013|3.784153|3.188517|2.104320|15.575577|12.571049|1.756753|1.546777|2.042008|0.043807|1.356586|2.347183|1.274118|1.166555|1.105811|1.128622|1.223939|1.310453|1.963731|1.054832|1.766934|1.902836|0.215269|0.213615|0.173740|0.500000| |5.475971|8.760680|17.560172|6.892843|5.406522|4.137257|3.789949|4.222907|5.566198|4.103598|2.617164|3.519222|2.993975|2.020224|15.290306|12.157106|1.670749|1.479701|1.940051|0.041263|1.294485|2.230858|1.226862|1.126783|1.074755|1.101883|1.193747|1.268652|1.897140|1.035890|1.734834|1.876156|0.140888|0.122543|0.139027|0.213615|0.500000| |6.894557|8.773837|17.532968|5.480706|4.268270|3.326087|3.090634|3.475649|4.572777|3.443644|2.225535|2.995602|2.597837|1.767962|13.319780|10.822523|1.493008|1.337303|1.762805|0.037435|1.185831|2.052772|1.126515|1.041233|0.995499|1.018106|1.096401|1.160399|1.721592|0.960980|1.615868|1.738301|0.207445|0.140888|0.168902|0.215269|0.300943|0.500000| |6.792563|8.737907|17.541072|6.718322|4.670233|3.743982|3.702062|4.529411|6.470758|4.037886|2.510105|3.274809|2.795978|1.923529|14.935403|11.632651|1.572299|1.399326|1.822826|0.038478|1.221117|2.097025|1.167321|1.075505|1.032331|1.063294|1.150642|1.213501|1.811110|1.006023|1.684655|1.830112|0.168901|0.139027|0.200245|0.173740|0.301719|0.301782|0.500000| |5.001872|6.994050|5.001916|8.939962|17.697608|8.994802|5.671836|4.992984|5.685349|5.660807|3.740494|5.481978|4.365989|2.742143|19.790234|15.700829|2.219532|1.896778|2.492195|0.054062|1.621492|2.788618|1.504216|1.356803|1.274087|1.301472|1.428221|1.551448|2.365421|1.201754|1.999170|2.165328|0.117614|0.143857|0.116876|0.230652|0.143860|0.117615|0.116877|0.500000| |3.380869|4.079428|3.380880|5.610704|8.911641|17.820125|8.919863|5.655148|4.964769|9.502580|6.806093|11.285506|7.327710|4.219414|29.919049|21.833732|3.031305|2.450154|3.129663|0.067953|1.971999|3.322176|1.822059|1.608001|1.502133|1.549848|1.736276|1.911634|3.008325|1.414641|2.323811|2.561063|0.080931|0.098463|0.087494|0.115188|0.098463|0.080931|0.087495|0.217555|0.500000| |3.715407|4.075092|3.715393|5.627285|4.991739|5.650041|8.886069|17.683782|8.960847|10.034980|4.832793|5.328634|4.248908|3.042770|27.330492|17.150428|2.149818|1.847936|2.309385|0.048022|1.512969|2.530014|1.464849|1.324940|1.278677|1.346094|1.491684|1.570100|2.414685|1.270788|2.090517|2.349514|0.085823|0.100898|0.112529|0.096546|0.100897|0.085823|0.112529|0.108157|0.124100|0.500000| |6.266033|6.892765|6.265976|8.875057|5.679170|4.956286|5.647602|9.012269|17.706813|5.763538|3.284933|4.061989|3.349500|2.327425|18.992383|13.669936|1.795697|1.573918|2.015783|0.042313|1.337071|2.270452|1.284566|1.174243|1.129720|1.174382|1.283344|1.352400|2.043734|1.110423|1.845805|2.034098|0.133417|0.150676|0.211820|0.139613|0.150674|0.133417|0.211818|0.124315|0.107716|0.218709|0.500000| |2.797344|3.080584|2.797323|4.064239|4.300410|5.749775|9.364014|7.686406|4.942243|26.102883|9.506133|8.117560|6.177035|4.619443|49.804870|23.781247|2.805964|2.325519|2.819883|0.058228|1.808609|2.971408|1.754888|1.559607|1.501187|1.598171|1.807581|1.917611|3.034218|1.493848|2.425754|2.778950|0.067139|0.078858|0.080145|0.078627|0.078857|0.067139|0.080145|0.098391|0.143049|0.236354|0.117488|0.500000| |1.679844|1.805244|1.651731|2.062136|2.371822|2.793213|2.720593|2.282687|2.038231|4.214392|3.951960|6.439219|9.493644|6.724928|29.898373|56.472859|17.602876|8.902450|9.584469|0.204095|4.721841|7.050081|4.060878|3.140442|2.754576|2.855084|3.485126|4.422842|8.306231|2.382700|3.764688|4.222821|0.043151|0.048795|0.045305|0.050860|0.047303|0.042526|0.044558|0.065019|0.089516|0.060702|0.051121|0.078585|0.500000| |1.651731|1.805262|1.679875|2.062155|2.371847|2.793239|2.720609|2.282700|2.038246|4.214392|3.951978|6.439295|9.493898|6.724985|29.898356|56.472839|17.602898|8.902430|9.584659|0.204103|4.721874|7.050146|4.060861|3.140429|2.754557|2.855055|3.485079|4.422789|8.306074|2.382675|3.764656|4.222773|0.042526|0.047303|0.044558|0.050860|0.048796|0.043151|0.045306|0.065020|0.089516|0.060702|0.051121|0.078585|0.303086|0.500000| |1.067287|1.122640|1.067296|1.213504|1.318891|1.435207|1.415420|1.288023|1.203380|2.073633|1.709639|2.480915|2.852541|2.158063|13.067158|18.455278|3.056766|3.997582|6.427126|0.113118|7.113631|12.861803|8.935741|17.729164|8.901267|5.610143|4.942320|5.629976|5.673250|4.050071|7.048893|5.919839|0.028253|0.030484|0.029020|0.031649|0.030484|0.028253|0.029020|0.036682|0.042960|0.035104|0.031440|0.040867|0.080355|0.080355|0.500000| 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