Version2.0 2020-02-03T22:18:56Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 24-Dec-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc2cc(c(=O)[nH]c2c1)[C@@H](c3nnnn3C(C)(C)C)[NH+](Cc4ccccc4)Cc5cccs5 C06409798 RHF 6-31G(d) (6D,7F) Cc1ccc2cc(c(=O)[nH]c2c1)[C@@H](c3nnnn3C(C)(C)C)[NH+](Cc4ccccc4)Cc5cccs5 C01[X(C28H31N6O1S1)] 195 C1 606 Cc1ccc2c(c1)[nH]c(=O)c(c2)[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cccs1)Cc1ccccc1 Cc1ccc2c(c1)[nH]c(=O)c(c2)[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cccs1)Cc1ccccc1 Cc1ccc2C=C([C@H]([NH+](Cc3sccc3)Cc4ccccc4)c5nnnn5C(C)(C)C)C(=O)Nc2c1 InChIKey=GXCUZWQKHGHJLI-VWLOTQADSA-O InChI=1S/C28H30N6OS/c1-19-12-13-21-16-23(27(35)29-24(21)15-19)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25H,17-18H2,1-4H3,(H,29,35)/p+1/t25-/m0/s1 InChI=1/C28H30N6OS/c1-19-12-13-21-16-23(27(35)29-24(21)15-19)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25H,17-18H2,1-4H3,(H,29,35)/p+1/t25-/m0/s1/fC28H31N6OS/h29,33H/q+1 Cc1ccc2cc(c(=O)[nH]c2c1)[C@@H](c3nnnn3C(C)(C)C)[NH+](Cc4ccccc4)Cc5cccs5 C01[X(C28H31N6O1S1)] 195 C01 606 Cc1ccc2c(c1)[nH]c(=O)c(c2)[C@@H](c1nnnn1C(C)(C)C)[NH+](Cc1cccs1)Cc1ccccc1 Cc1ccc2c(c1)N[C@H](C(=C2)[C@@H]([C@@H]1NNNN1C(C)(C)C)[NH](Cc1cccs1)Cc1ccccc1)O Cc1ccc2C=C([C@H](O)Nc2c1)[C@@H]([C@@H]3NNNN3C(C)(C)C)[NH](Cc4sccc4)Cc5ccccc5 InChIKey=VGZKLIMVHYMNOA-VJGNERBWSA-N InChI=1S/C28H37N6OS/c1-19-12-13-21-16-23(27(35)29-24(21)15-19)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25-27,29-33,35H,17-18H2,1-4H3/t25-,26+,27-/m0/s1 InChI=1/C28H37N6OS/c1-19-12-13-21-16-23(27(35)29-24(21)15-19)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25-27,29-33,35H,17-18H2,1-4H3/t25-,26+,27-/m0/s1 4173.6083398787 -1877.1900781 1-A 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3284.8741 3292.8924 3302.2388 3302.8455 3304.3561 3314.4234 3319.6385 3331.7724 3336.7863 3353.5444 3361.3106 3366.5647 3370.7775 3372.1190 3375.0435 3379.5207 3384.3286 3388.3406 3393.0822 3393.3802 3402.6875 3418.3118 3453.1856 3548.0312 3832.8265 5.6173 5.4914 5.3964 3.2060 6.0502 4.2343 4.1344 3.2312 4.3221 1.2818 4.8929 5.4188 4.8284 4.9434 4.7246 6.1662 5.7271 4.7861 6.1132 5.7819 4.7741 3.1180 1.4636 2.7072 4.3984 4.5084 2.2677 1.3062 2.2531 1.2692 2.5937 2.4009 3.0812 3.1432 2.9118 3.3336 3.8755 3.5530 2.9352 3.1550 3.6438 5.7605 4.0329 3.2347 4.1122 4.7467 4.1474 5.0123 4.5317 3.1848 3.1740 6.7925 3.4427 4.7285 6.2486 5.7278 1.3574 4.3748 2.8589 4.6928 4.9306 6.8740 8.8746 3.8955 1.1861 2.2936 4.5445 3.2621 5.1998 3.1167 4.8153 1.3246 3.8491 4.1012 3.9469 2.4583 1.2508 1.4427 2.0553 1.6854 1.6813 1.6587 2.8488 1.3778 1.2176 1.3913 1.4964 4.6595 2.4818 2.7630 1.4471 1.7382 1.4226 2.7232 2.5519 3.2503 1.9172 1.6478 1.6411 1.4499 1.5704 1.8494 1.1833 2.9034 2.0090 2.1547 2.8455 2.9797 1.8776 3.6988 6.0470 1.3898 1.8605 2.5346 1.4084 2.1695 1.4501 2.5797 2.3673 1.4119 1.8299 1.9259 2.6609 1.8605 2.4562 2.5364 1.3084 1.2883 1.6011 1.8315 1.6446 1.7614 1.3252 1.5955 1.2807 1.2626 1.3263 7.1581 1.2149 2.5182 5.3388 1.5343 2.0131 1.0690 1.0438 1.0701 1.2735 1.0804 1.7088 1.0835 1.1225 1.1053 1.0644 1.0616 2.1284 2.6839 10.6204 6.0330 5.2317 5.0805 5.0233 5.8382 5.9626 5.9890 1.0376 1.0373 1.0364 1.0396 1.1025 1.0682 1.1005 1.1013 1.1032 1.1036 1.1046 1.1023 1.0610 1.0869 1.1049 1.0908 1.1011 1.0899 1.0928 1.1082 1.0891 1.0921 1.0924 1.0967 1.0949 1.0946 1.0991 1.0940 1.1002 1.0801 1.0786 0.0008 0.0019 0.0024 0.0021 0.0056 0.0053 0.0060 0.0075 0.0102 0.0037 0.0157 0.0297 0.0362 0.0420 0.0544 0.0901 0.0868 0.0759 0.1379 0.1555 0.1396 0.0994 0.0560 0.1193 0.2187 0.2290 0.1216 0.0769 0.1468 0.0928 0.2054 0.1917 0.2760 0.2904 0.2769 0.3278 0.4099 0.3884 0.3616 0.3922 0.4902 0.8104 0.6182 0.5061 0.6859 0.8254 0.7652 0.9988 0.9855 0.7026 0.7307 1.6975 0.8791 1.2443 1.6966 1.6019 0.4219 1.5444 1.0205 1.7552 1.8563 2.6307 3.4402 1.5229 0.4718 0.9454 1.9494 1.4341 2.3774 1.4522 2.2961 0.6534 1.9284 2.0775 2.0544 1.3155 0.6945 0.8117 1.1608 0.9972 1.0224 1.0118 1.8595 0.9150 0.8123 0.9290 1.0332 3.2560 1.7582 1.9704 1.0478 1.2715 1.0535 2.0457 1.9346 2.5054 1.4895 1.2829 1.2787 1.1384 1.2719 1.5472 1.0297 2.6057 1.8052 1.9605 2.6360 2.8372 1.8278 3.6311 6.0498 1.4052 1.8824 2.6117 1.4736 2.3542 1.6024 2.9006 2.6731 1.6031 2.1115 2.2573 3.1275 2.2453 2.9968 3.1461 1.6676 1.6931 2.1763 2.5072 2.2613 2.4926 1.8981 2.2982 1.8484 1.8307 1.9624 10.6095 1.8208 3.8358 8.2478 2.3785 3.1282 1.6628 1.6262 1.6720 1.9911 1.6970 2.7258 1.7338 1.8018 1.7756 1.7160 1.7330 3.5111 4.4700 18.5240 11.0379 9.5892 9.5367 9.6671 11.3401 11.7474 12.6440 6.3208 6.3444 6.3623 6.4323 6.9654 6.7588 6.9967 7.0359 7.0879 7.0933 7.1060 7.1343 6.8891 7.1085 7.2479 7.2278 7.3295 7.2781 7.3156 7.4243 7.3094 7.3488 7.3717 7.4182 7.4272 7.4260 7.4977 7.5316 7.7296 8.0108 9.3357 0.1111 0.0764 0.9783 0.5488 1.8501 0.3553 0.1979 0.8712 0.4636 0.2991 1.7182 2.7334 1.2008 0.3988 0.7160 2.2594 1.9940 2.6160 1.5173 3.1366 2.3614 0.8977 0.4475 1.1572 2.6347 3.5769 2.6366 0.8020 5.9339 0.5041 7.0404 5.6402 3.1787 2.4127 6.9043 1.4118 2.2981 7.2509 0.2968 1.6737 0.9637 11.3338 8.4442 12.2046 17.4846 21.4208 7.7737 9.2231 9.1734 2.2119 30.0303 2.4273 2.2717 2.8815 0.3748 22.9366 64.7671 9.6710 22.6077 4.4880 9.9765 2.8784 1.6236 2.8077 78.9708 48.0033 9.4772 13.5313 12.9732 10.2415 15.1124 24.3122 11.8107 10.3499 24.7766 33.9894 0.7398 26.3891 48.3857 45.3114 0.2993 0.0243 5.7110 2.6545 1.7541 10.1858 12.2632 3.9252 13.5328 28.3639 4.0774 8.3182 4.3784 25.5440 23.5896 2.5083 6.8727 6.9742 3.8103 3.5572 6.2560 3.1746 2.7444 17.7875 4.9761 42.6182 11.0597 11.6596 8.3662 11.3750 13.4300 10.0841 9.4169 13.0675 5.3783 22.8524 83.3699 30.7701 51.7336 4.5782 41.9401 18.9267 24.0810 19.7264 34.2548 7.0259 5.4520 6.5044 7.3017 38.6564 3.2430 19.7162 15.3381 12.3259 7.7340 0.7480 304.6806 33.8771 10.4647 146.8967 36.0675 36.0820 15.9602 2.0826 7.2726 14.1904 67.2600 9.8431 41.3739 14.5844 2.4383 18.4771 10.9812 12.3891 16.2602 12.9813 7.6504 64.7459 1.5234 3.6162 0.5144 13.9934 308.9708 1156.8905 18.8108 20.4714 32.1201 5.0022 12.7776 7.4880 20.1033 77.0361 15.5093 6.3355 5.1351 39.8024 2.7086 8.6518 10.9154 7.6510 9.0762 3.2040 5.8846 1.1514 0.3217 8.8350 4.8669 11.6541 5.3997 5.8525 13.5519 2.1415 1.3592 159.1127 87.3486 2.6267 1.7788 5.4339 0.6911 5.3327 2.4976 5.9123 3.5883 4.1474 0.9769 0.7957 0.5197 2.3307 0.8422 2.9773 1.0009 0.7939 0.1099 2.1718 1.8075 2.8872 2.4752 0.9850 1.3168 1.4715 0.3166 0.4621 0.3226 2.0332 0.3336 0.7861 0.4819 1.0343 0.4743 1.1615 3.2622 1.7449 0.4990 0.1181 4.3988 1.9041 7.9184 2.0128 0.1968 0.8840 2.0319 5.0451 1.1365 3.3682 0.4817 9.1491 3.3078 0.3959 1.6814 5.8789 3.4051 3.5028 19.2242 6.4933 3.3591 10.1030 5.1253 1.6911 1.3439 2.4490 5.4580 1.0586 1.6293 6.3905 11.8022 6.2420 1.5669 0.5723 1.3279 8.7246 8.6360 1.6035 2.8543 6.5291 6.7453 5.8266 4.7835 5.8409 2.7079 0.4219 1.4448 4.4611 36.3473 0.5014 5.1275 3.4543 7.7321 2.4926 29.5034 4.1846 3.6723 3.6365 1.1697 1.3411 6.6327 0.2017 0.4501 10.7602 1.7194 3.7616 24.3336 8.7703 1.1032 6.6011 3.2193 13.2084 2.0722 4.6966 18.4347 5.5532 4.5483 12.1582 19.6834 187.2762 17.5665 32.7083 6.5312 2.7600 200.0042 98.5356 110.3857 40.7376 0.9459 9.8468 48.9486 62.5236 9.5237 3.9518 22.5514 1.0003 29.7411 9.5102 34.3786 0.9958 5.0021 124.8554 98.5290 1.5696 6.2977 21.4755 13.2420 13.1974 18.8064 56.0207 24.7368 5.7599 2.1770 15.5924 1.1838 0.7615 27.0229 8.3404 228.2210 4.8518 12.0784 44.1625 15.7041 516.4059 73.5176 270.5494 19.5337 79.7308 189.9061 131.4525 39.7103 36.8922 82.0256 71.6914 27.5630 30.6942 152.1569 98.4799 44.9399 47.5054 38.1590 104.8158 35.2127 70.3647 35.2810 72.2814 63.5253 108.1557 177.8055 41.7133 52.7216 302.1246 105.6702 166.5254 14.8555 47.7965 0.7468 0.7351 0.7470 0.7369 0.7308 0.7483 0.7489 0.7464 0.7384 0.7491 0.6531 0.5266 0.5522 0.5718 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12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 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 14302.3062 21599.0852 29603.4322 0.99997 0.00539 0.00513 -0.00526 0.99966 -0.02550 -0.00527 0.02547 0.99966 1 0.00606 0.00401 0.00293 0.12619 0.08356 0.06096 21.80 34.43 39.20 47.60 57.02 66.21 71.43 90.40 90.89 100.93 106.19 138.70 162.31 172.68 201.21 226.58 230.82 236.06 281.47 307.35 320.52 334.69 366.78 393.47 417.93 422.45 434.11 454.75 478.47 506.79 527.46 529.67 560.95 569.71 578.07 587.74 609.62 619.72 657.87 660.84 687.52 703.07 733.86 741.42 765.55 781.65 805.15 836.75 874.09 880.41 899.38 937.05 947.20 961.55 976.73 991.26 1045.03 1113.71 1119.91 1146.33 1150.13 1159.57 1167.05 1172.00 1182.26 1203.39 1227.65 1242.84 1267.42 1279.46 1294.34 1316.52 1326.76 1334.07 1352.33 1371.19 1396.75 1405.98 1408.70 1441.79 1461.72 1463.95 1514.37 1527.53 1530.98 1531.69 1557.52 1566.90 1577.69 1582.92 1594.96 1603.13 1613.04 1624.61 1632.04 1645.69 1652.18 1653.94 1654.58 1660.95 1686.90 1714.48 1748.53 1775.73 1776.78 1787.95 1804.12 1829.06 1849.41 1857.19 1874.86 1884.77 1885.44 1902.72 1917.31 1952.61 1970.38 1987.61 1991.80 1997.32 2013.51 2029.30 2032.16 2059.16 2070.46 2087.59 2116.18 2148.78 2185.31 2193.09 2197.89 2229.75 2243.28 2249.65 2251.91 2257.01 2280.05 2282.02 2294.77 2313.41 2329.79 2333.82 2336.61 2337.73 2339.67 2343.02 2343.76 2349.13 2367.39 2371.14 2374.83 2375.69 2379.98 2394.85 2407.49 2419.04 2475.51 2535.40 2537.69 2568.11 2600.30 2612.38 2631.00 2723.54 4626.48 4635.61 4644.33 4662.56 4711.36 4714.93 4726.20 4737.74 4751.19 4752.06 4754.23 4768.72 4776.22 4793.68 4800.89 4825.00 4836.18 4843.74 4849.80 4851.73 4855.93 4862.38 4869.29 4875.07 4881.89 4882.32 4895.71 4918.19 4968.36 5104.83 5514.58 0.596821 0.627254 0.628199 0.532252 -1876.593257 -1876.562824 -1876.561880 -1876.657826 3.218045D-04 MUNgauss RevisionA2.0 retrievium 03-Feb-2020 DUDE Cc1ccc2cc(c(=O)[nH]c2c1)[C@@H](c3nnnn3C(C)(C)C)[NH+](Cc4ccccc4)Cc5cccs5 C06409798 RHF 6-31G(d) (6D,10F) C1 499.228007 |X|Y|Z| 100.587886 79.048048 44.029572 70.479113 30 6 7 16 23 6 1 |36.858105| |12.632868|36.858105| |7.553480|13.518821|36.858105| |5.036838|7.902727|13.946802|36.858105| |4.424333|6.808611|7.915457|13.559360|36.858105| |3.318437|4.500623|5.092019|7.613885|13.262943|36.858105| |2.917908|3.771165|3.931845|5.105956|7.811352|14.173822|36.858105| |3.077712|3.937428|3.772833|4.490846|6.712870|7.845739|12.967038|36.858105| |2.661589|3.235034|3.064824|3.495983|4.707537|5.375339|8.051837|15.683745|73.516695| |3.865261|5.192202|4.593929|5.207768|8.010065|7.010327|7.965269|14.063430|15.151328|53.358707| |3.794996|4.790340|4.028610|4.270861|5.801940|5.126990|5.802489|9.574032|14.125959|25.953317|0.500000| |5.020743|7.929309|6.883959|7.920162|13.687765|7.861482|6.772051|7.816983|9.609534|18.791101|0.256636|36.858105| |7.581707|13.832220|7.921612|6.855167|7.862526|5.126650|4.527000|5.158533|7.288008|10.732483|0.202831|13.651778|36.858105| |2.372829|2.912074|3.061741|3.807578|4.956235|7.602614|12.485452|7.377263|11.641817|6.854094|0.116046|4.397522|3.327536|36.858105| |2.279684|2.781338|3.014053|3.803341|4.694313|7.257214|8.921495|5.538910|8.717670|5.737211|0.098404|3.946185|3.069450|17.671261|0.500000| |2.232653|2.687229|2.798812|3.376010|4.197985|5.712835|7.681470|5.840236|9.755568|5.934910|0.104578|3.852717|3.039811|12.583144|0.246892|36.858105| |2.236234|2.659579|2.678959|3.119836|3.878648|4.803953|6.401320|5.977089|10.743758|6.172724|0.112911|3.822446|3.073056|7.798360|0.159504|14.753960|53.358707| |2.064315|2.403077|2.433049|2.777249|3.282798|3.873383|4.611742|4.317997|7.667249|4.914140|0.092323|3.211259|2.700349|5.371183|0.125027|9.085842|19.547764|53.358707| |1.977191|2.298423|2.387439|2.757770|3.173069|3.816393|4.319047|3.770932|6.483224|4.363269|0.080871|2.974827|2.516264|5.257544|0.132093|8.932791|12.233822|20.718439|53.358707| |2.058445|2.434146|2.579696|3.077235|3.596267|4.643383|5.325616|4.220425|7.049735|4.709900|0.084855|3.234858|2.660842|7.338159|0.191576|14.161246|12.108682|12.371296|19.512089|53.358707| |1.935927|2.267213|2.466072|2.948550|3.273167|4.153871|4.331889|3.405590|5.622992|3.972564|0.071899|2.850912|2.400353|5.610007|0.173336|7.231399|7.145509|7.406610|10.643312|17.266203|36.858105| |1.751785|2.005673|2.160401|2.498083|2.692117|3.200588|3.292031|2.769241|4.666587|3.342598|0.061952|2.411994|2.098469|3.948000|0.115654|5.017753|5.785529|6.658955|9.804457|10.536235|12.422180|36.858105| |1.776989|2.062351|2.234732|2.649727|2.927474|3.708967|3.940260|3.135271|5.320176|3.621445|0.066191|2.572716|2.181112|5.358401|0.179529|5.883422|5.937554|5.795578|7.309843|10.417694|12.441004|7.653495|36.858105| |2.151214|2.557122|2.885442|3.561518|3.824319|4.879471|4.561383|3.458702|5.448257|4.179249|0.074266|3.151146|2.645179|5.257055|0.169772|5.872362|6.053491|5.997429|7.618409|10.501150|12.441141|7.619721|7.538123|36.858105| |2.139621|2.554421|2.611227|3.098723|3.887129|5.167438|7.577153|6.443194|12.559383|6.045558|0.109028|3.711455|2.934367|12.541481|0.253335|7.627502|8.523028|6.135228|5.764330|7.164107|4.262331|3.271521|4.494826|3.832595|53.358707| |2.197127|2.615494|2.605561|3.033097|3.858977|4.870385|7.339775|7.594362|17.837037|6.754731|0.124936|3.893881|3.078863|9.393883|0.183236|7.051718|9.279722|6.398534|5.635382|6.537262|3.766604|3.012334|3.788797|3.417000|25.480541|0.500000| |2.159727|2.571701|2.639375|3.118292|3.840297|4.917145|6.410584|5.656784|10.537215|5.751602|0.104560|3.646103|2.924303|7.657432|0.200869|4.967357|5.810174|4.558330|4.387460|5.287811|3.458314|2.736590|3.753363|3.312290|17.086356|0.256773|36.858105| |1.959088|2.269021|2.277217|2.586616|3.080453|3.630916|4.459849|4.463501|9.028834|4.860719|0.093526|3.062583|2.572786|4.952431|0.129158|3.791303|4.777145|3.897713|3.697575|4.230384|2.793528|2.321510|3.037601|2.645115|10.238084|0.197285|12.620386|36.858105| |2.000598|2.295333|2.240490|2.487068|2.975869|3.350910|4.121219|4.585997|10.025285|5.116564|0.102866|3.108600|2.653823|4.244497|0.105940|3.446098|4.607210|3.768340|3.473791|3.835952|2.485199|2.113816|2.607045|2.365470|8.106491|0.184178|7.553646|13.673903|36.858105| |1.801120|2.018631|1.959462|2.129491|2.472065|2.701531|3.175739|3.502956|7.408149|4.145063|0.085453|2.593870|2.296626|3.264373|0.083720|2.798645|3.798266|3.228588|2.994014|3.235394|2.134282|1.861822|2.246790|2.029504|5.794095|0.128266|5.023078|7.919005|13.765311|36.858105| |1.628043|1.809363|1.780513|1.933908|2.197780|2.410609|2.761370|2.907513|5.885520|3.483742|0.070842|2.252886|2.014962|2.912583|0.077220|2.523041|3.360812|2.920563|2.763351|2.995828|2.023533|1.779113|2.176350|1.917989|5.071878|0.106179|4.440664|6.850436|7.926596|13.729751|36.858105| |1.605832|1.796664|1.798858|1.979376|2.238428|2.507363|2.854232|2.874030|5.658955|3.399191|0.067564|2.235075|1.979069|3.108815|0.084824|2.645099|3.419888|2.975126|2.867616|3.167544|2.176371|1.894833|2.404079|2.055685|5.476565|0.108323|5.026142|7.905421|6.862800|7.939252|13.765452|36.858105| |1.742062|1.983167|2.008666|2.256530|2.592062|3.001200|3.484405|3.389634|6.604824|3.877134|0.075249|2.539782|2.193920|3.923442|0.108343|3.174637|3.978910|3.384540|3.283703|3.728324|2.554906|2.164416|2.865918|2.408973|7.316245|0.136443|7.586081|13.712012|7.932006|6.884547|7.946007|13.743329|36.858105| |1.835754|2.135651|2.190519|2.541934|3.023378|3.811209|4.889612|4.338803|8.516887|4.515972|0.084514|2.886138|2.390778|7.434245|0.187546|6.443258|7.409721|5.919313|5.778222|7.021039|4.335077|3.430319|4.989959|3.607480|17.062939|0.253320|7.628532|6.268172|4.951524|3.919362|3.662469|4.096226|5.340833|36.858105| |1.730271|1.984127|2.000554|2.269987|2.674640|3.221678|4.061160|3.907007|8.040349|4.179742|0.080631|2.636400|2.230694|5.492829|0.132542|5.781810|7.793327|6.520752|6.015360|6.564134|3.877135|3.292018|4.180722|3.161904|10.223322|0.209029|5.123362|4.826111|4.380155|3.687193|3.403396|3.589604|4.229618|12.697112|36.858105| |1.699538|1.928691|1.908175|2.125297|2.501284|2.903813|3.631187|3.772731|8.222650|4.120065|0.082043|2.547562|2.189591|4.427214|0.105833|4.553066|6.708281|5.694664|5.012635|5.181600|3.110206|2.734975|3.237928|2.653892|8.103275|0.189884|4.532379|4.712473|4.739638|4.142957|3.702102|3.679095|4.086938|7.445808|14.122137|36.858105| |1.571484|1.758412|1.732682|1.902850|2.198200|2.489659|3.000315|3.129457|6.585538|3.573448|0.072189|2.250605|1.977767|3.518569|0.086225|3.842559|5.890898|5.478680|4.790818|4.657796|2.831823|2.609873|2.887700|2.405367|5.750171|0.130489|3.391785|3.490608|3.575464|3.312625|3.036995|2.977693|3.169357|5.046784|8.219981|13.298783|36.858105| |1.514015|1.692785|1.686831|1.859504|2.124300|2.421968|2.865847|2.876949|5.790863|3.315458|0.066049|2.135786|1.880190|3.436762|0.086025|3.959537|5.975279|5.977428|5.397972|5.088969|3.107796|2.946623|3.168522|2.551714|5.307275|0.114338|3.099806|3.061039|3.012259|2.772543|2.606564|2.631982|2.838730|4.836391|7.709751|8.246087|14.161578|36.858105| |1.588023|1.799708|1.826990|2.055536|2.357403|2.786032|3.321009|3.137341|6.114002|3.527192|0.068292|2.300131|1.986695|4.315264|0.109947|5.159620|7.098408|7.003282|6.840724|6.854712|4.137255|3.785991|4.404957|3.181953|6.571984|0.131439|3.631209|3.384817|3.133153|2.777944|2.640222|2.778517|3.139593|6.768043|11.001234|7.465741|7.472859|11.076910|388.023441| |17.558526|8.881552|6.759757|4.632423|3.975861|3.066869|2.693330|2.799579|4.354158|4.644209|0.092775|4.309788|5.903790|2.223350|0.060086|2.068897|2.789819|2.575879|2.487537|2.608058|1.824488|1.651716|1.696590|2.028560|2.758630|0.057349|2.080680|1.900613|1.932360|1.752165|1.596187|1.578717|1.706255|1.749405|1.638847|1.608234|1.484401|1.429772|10.682279|0.500000| |17.602142|8.834699|5.555880|4.173187|3.950679|3.061511|2.790363|3.044312|4.772977|5.265463|0.110306|4.743810|7.261388|2.283524|0.060230|2.160734|2.993396|2.761364|2.612576|2.693633|1.840835|1.673471|1.695689|2.009542|2.849739|0.060473|2.107553|1.939746|2.012433|1.824673|1.638498|1.599027|1.720540|1.800370|1.714884|1.704141|1.582238|1.514362|11.162837|0.301377|0.500000| |17.558699|8.884456|6.751001|4.632188|3.978642|3.073648|2.701296|2.798231|4.334908|4.643559|0.092523|4.314210|5.912563|2.239419|0.060045|2.148849|2.934829|2.755523|2.656837|2.740566|1.906945|1.746583|1.735371|2.129579|2.728971|0.056969|1.997995|1.810458|1.837420|1.661170|1.511933|1.497015|1.621912|1.742187|1.652244|1.617034|1.508249|1.464979|10.930621|0.302285|0.301454|0.500000| |7.035022|8.856699|17.727629|8.991207|5.633532|4.126329|3.282525|3.121962|4.653796|4.965981|0.091414|4.958510|5.646144|2.677016|0.074388|2.479964|3.222918|2.981787|2.961499|3.181158|2.281484|2.031362|2.080732|2.679940|3.148031|0.063664|2.346597|2.050526|2.008664|1.780811|1.637561|1.660111|1.839765|1.983091|1.817961|1.732989|1.586526|1.553534|11.949888|0.192826|0.140723|0.192272|0.500000| |4.103692|5.623696|8.981996|17.709630|8.873250|6.965813|4.676843|3.903292|5.570263|5.734865|0.098088|5.638517|4.942137|3.723997|0.107960|3.311834|4.051421|3.662997|3.738278|4.237928|3.105222|2.619909|2.799990|3.910580|4.087198|0.079745|3.031518|2.497816|2.352281|2.024674|1.866630|1.936488|2.217088|2.513103|2.220783|2.051023|1.839695|1.816748|14.468893|0.108960|0.095988|0.108954|0.216552|0.500000| |3.007556|3.929267|4.681926|7.027492|8.850469|17.712150|9.063577|5.578026|7.613898|6.836867|0.110451|5.633599|4.169796|7.026860|0.220135|5.446804|5.911561|4.987788|5.177528|6.529853|4.654065|3.483340|4.170702|5.964845|6.478009|0.118766|4.590259|3.391846|3.037738|2.493686|2.280998|2.418341|2.905594|3.718090|3.088272|2.724151|2.354897|2.332289|19.474230|0.078694|0.076227|0.078914|0.111016|0.211598|0.500000| |6.996694|8.931387|5.625870|4.942594|5.617640|4.174428|3.950877|4.758402|7.137014|9.788712|0.218962|8.897765|17.715059|3.018843|0.076564|2.803071|3.958579|3.501236|3.214756|3.339280|2.196185|1.946098|2.010035|2.364173|3.747955|0.081785|2.736582|2.478419|2.621798|2.302080|2.003302|1.937554|2.116578|2.271566|2.158584|2.158720|1.966379|1.852749|13.666381|0.152107|0.222190|0.152415|0.123915|0.107338|0.096289|0.500000| |1.638164|1.859921|1.973541|2.252261|2.447018|2.881699|3.049332|2.637304|4.557897|3.162949|0.059361|2.241885|1.961588|3.708331|0.105943|4.767010|5.736879|6.811171|9.879493|9.557794|8.745455|17.616355|6.934508|5.510643|4.388060|0.083243|2.666740|2.307463|2.110290|1.873299|1.796926|1.910872|2.166562|3.527699|3.526250|2.908173|2.835687|3.311753|30.962218|0.042951|0.043839|0.045244|0.051508|0.064731|0.085013|0.051126|0.500000| |1.667896|1.895378|2.060028|2.369963|2.497096|2.928149|2.938751|2.479806|4.170219|3.036365|0.056454|2.221883|1.955791|3.449816|0.103987|4.070198|4.727026|5.219183|6.966995|7.646843|8.940626|17.579888|7.127398|6.994033|3.975690|0.074260|2.531440|2.166240|1.962698|1.743948|1.684058|1.804808|2.052379|3.068633|2.896739|2.437157|2.324723|2.597814|23.263018|0.044023|0.044079|0.046310|0.054460|0.070087|0.090109|0.050315|0.301024|0.500000| |1.812003|2.069278|2.224487|2.550558|2.726725|3.163447|3.205771|2.743505|4.582716|3.375259|0.062729|2.457610|2.156701|3.662874|0.104123|4.711578|5.734255|6.911497|10.151241|9.457420|8.734605|17.636466|5.522186|6.975161|4.099759|0.078899|2.535101|2.166306|2.006805|1.773078|1.681483|1.769617|2.003315|3.060436|2.994964|2.561271|2.475337|2.768836|24.149411|0.047129|0.048053|0.050616|0.058190|0.073894|0.094306|0.055576|0.302122|0.301225|0.500000| |1.858855|2.177805|2.369509|2.850560|3.193151|4.183522|4.486580|3.446506|5.806847|3.910633|0.070736|2.769953|2.314695|6.414996|0.243631|6.083218|5.936528|5.419434|6.381881|9.187554|8.682461|5.505909|17.569833|6.870943|7.292311|0.118756|4.574012|3.532496|2.929067|2.478880|2.402895|2.698731|3.317387|5.789619|4.393402|3.381354|2.907747|3.086202|29.996968|0.049508|0.049177|0.049951|0.060864|0.083816|0.132869|0.058909|0.140209|0.144562|0.122349|0.500000| |1.684243|1.935290|2.114103|2.482783|2.663459|3.271194|3.341691|2.715439|4.591476|3.224563|0.059360|2.333536|2.013965|4.222507|0.140340|4.465384|4.800017|4.781904|5.906225|7.583259|8.883931|7.114613|17.590188|6.854357|4.970369|0.087410|3.227553|2.684168|2.319927|2.034254|1.994460|2.208153|2.591357|3.989542|3.429278|2.762546|2.511611|2.747268|25.907175|0.044959|0.044477|0.045922|0.055445|0.073990|0.103638|0.051560|0.174610|0.220116|0.144021|0.304364|0.500000| |1.661499|1.909071|2.034124|2.368430|2.630693|3.256653|3.573084|2.967814|5.199853|3.412576|0.063334|2.378399|2.034372|4.872936|0.151261|5.551125|5.920049|5.901159|7.328913|9.529509|8.779674|6.934051|17.580989|5.484171|6.055990|0.105734|3.633011|3.045475|2.627166|2.287583|2.229991|2.463883|2.908970|5.435652|4.774448|3.576374|3.227258|3.660868|38.779948|0.044051|0.044432|0.045038|0.052632|0.068364|0.097740|0.052763|0.206583|0.173649|0.140940|0.299586|0.302166|0.500000| |2.297058|2.740100|3.097769|3.803835|4.039125|4.924091|4.488020|3.501583|5.437988|4.349501|0.077250|3.336397|2.820257|4.780246|0.142470|5.579218|6.159149|6.309692|7.914899|9.701807|8.787816|6.856746|5.487512|17.584440|4.771987|0.089983|3.026650|2.457939|2.251221|1.940151|1.816700|1.918107|2.218341|3.233106|2.934740|2.526491|2.323079|2.454741|21.092648|0.059443|0.059397|0.063875|0.079740|0.114799|0.160023|0.069694|0.140700|0.168239|0.205848|0.140653|0.139986|0.122853|0.500000| |2.004088|2.341084|2.660020|3.212804|3.308133|4.014755|3.702868|2.921623|4.671661|3.610638|0.065137|2.753303|2.374455|4.162284|0.134957|4.454743|4.860282|4.897599|6.072008|7.608171|8.855948|7.089754|6.812224|17.584528|4.428706|0.080950|2.921008|2.391108|2.137623|1.862517|1.782857|1.919842|2.227059|3.147401|2.779858|2.361487|2.165503|2.304818|20.180239|0.053035|0.051854|0.055448|0.070192|0.100051|0.135889|0.059261|0.142896|0.214952|0.177479|0.168818|0.202649|0.139660|0.301253|0.500000| |2.308927|2.799075|3.211632|4.129931|4.512500|6.203677|5.500652|3.899262|5.978509|4.655421|0.081026|3.551088|2.904800|6.253662|0.221379|6.081767|6.058441|5.589119|6.594249|9.269153|8.727269|5.504896|6.917897|17.579993|5.882158|0.104391|3.832087|2.948818|2.595456|2.193211|2.064845|2.227328|2.654410|3.867967|3.243863|2.726288|2.412945|2.503693|22.062545|0.060743|0.059534|0.062691|0.081776|0.128364|0.235930|0.071037|0.122534|0.143386|0.140604|0.207007|0.170871|0.140986|0.300489|0.303335|0.500000| |2.439679|2.968181|3.039481|3.642474|4.654755|5.970503|7.781112|6.924988|11.838224|7.009634|0.123429|4.420296|3.432153|7.435541|0.191070|4.747589|5.651656|4.420038|4.219625|5.034879|3.294981|2.618238|3.424902|3.300438|12.363432|0.220909|17.694600|8.892016|6.886567|4.661533|3.994819|4.292472|5.844034|5.597893|4.203256|3.864089|3.018054|2.767658|22.457584|0.065248|0.065880|0.061844|0.073742|0.096347|0.146534|0.087943|0.069790|0.067424|0.068584|0.113816|0.083095|0.089893|0.085476|0.080552|0.108045|0.500000| |2.053536|2.431325|2.553930|3.040532|3.611760|4.665583|5.553193|4.576660|8.089799|4.926753|0.089359|3.293917|2.687840|6.940624|0.216218|4.649173|5.223418|4.260799|4.258427|5.246053|3.627290|2.835682|4.145845|3.499993|12.381349|0.181189|17.612153|8.858580|5.582904|4.186354|3.985115|4.779204|7.313731|7.142447|4.643937|3.951380|3.068645|2.898565|24.843314|0.055411|0.055110|0.053158|0.063960|0.084568|0.129762|0.069173|0.076187|0.074085|0.071774|0.147618|0.100100|0.109393|0.086289|0.087134|0.114341|0.302492|0.500000| |2.194676|2.543119|2.439626|2.703137|3.318259|3.688531|4.676316|5.716813|13.660591|6.244170|0.128000|3.593495|3.023146|4.534542|0.108492|3.693533|5.087277|4.068796|3.667019|4.011748|2.541149|2.157799|2.589803|2.438243|8.306496|0.208617|6.982034|8.876677|17.719183|8.934979|5.644773|4.946996|5.637440|4.699552|4.298970|4.716525|3.609469|3.028527|22.136914|0.058272|0.061769|0.055629|0.059960|0.069682|0.089786|0.083778|0.059538|0.055178|0.057549|0.080051|0.063665|0.071902|0.065401|0.060545|0.074322|0.197951|0.140461|0.500000| |1.792932|1.987739|1.901856|2.036755|2.353092|2.512739|2.923650|3.321160|7.073122|4.047092|0.085701|2.520837|2.272067|2.930674|0.074595|2.580731|3.583272|3.078910|2.827717|3.003237|1.973617|1.743143|2.044692|1.884717|4.984366|0.113006|4.095373|5.640165|8.938300|17.729143|8.908328|5.647307|4.958943|3.366772|3.298242|3.802410|3.171087|2.634891|18.234452|0.048365|0.050980|0.045880|0.048055|0.053376|0.063975|0.064328|0.048769|0.045314|0.046534|0.061795|0.051662|0.057807|0.050607|0.048116|0.056137|0.109952|0.096245|0.216098|0.500000| |1.518397|1.667142|1.634780|1.755933|1.969932|2.128782|2.398783|2.531945|5.071175|3.100597|0.063654|2.027219|1.842844|2.507205|0.066795|2.223262|2.988602|2.642110|2.504315|2.681824|1.824251|1.627077|1.952686|1.732747|4.211988|0.088451|3.551234|4.941226|5.643240|8.910337|17.729589|8.922451|5.649636|3.086933|2.955106|3.241724|2.773512|2.395788|16.922798|0.041476|0.042606|0.039286|0.042045|0.047131|0.056202|0.051238|0.045777|0.042968|0.042892|0.059144|0.050188|0.055715|0.045820|0.045061|0.051392|0.090894|0.090698|0.124227|0.214846|0.500000| |1.486996|1.649934|1.660644|1.817989|2.023180|2.250840|2.509671|2.493387|4.818750|2.996734|0.059556|2.004729|1.795009|2.738151|0.076040|2.376524|3.063635|2.715122|2.646387|2.909905|2.034754|1.792864|2.268001|1.923294|4.637226|0.090686|4.101232|5.635204|4.947895|5.644111|8.912563|17.732070|8.923297|3.573168|3.178203|3.213878|2.693786|2.430825|18.250390|0.040784|0.041045|0.038694|0.042945|0.049809|0.061139|0.048772|0.050346|0.047870|0.046411|0.070180|0.058706|0.064788|0.049737|0.050474|0.057499|0.099202|0.113773|0.107443|0.124103|0.214803|0.500000| |1.691836|1.926943|1.982041|2.243772|2.542224|2.980301|3.379957|3.148405|5.928291|3.625896|0.069479|2.431313|2.101392|3.908180|0.113223|3.161601|3.856964|3.324954|3.297853|3.800709|2.678759|2.256595|3.101830|2.525217|6.955839|0.122965|7.026187|8.889852|5.635044|4.956295|5.654897|8.938049|17.694068|5.337334|4.053435|3.718563|2.951808|2.733925|22.212845|0.046175|0.046043|0.043992|0.050775|0.062221|0.082399|0.055747|0.062552|0.060055|0.057359|0.101639|0.078653|0.087092|0.063579|0.065504|0.077618|0.150032|0.224672|0.123791|0.107597|0.124347|0.216147|0.500000| |1.743778|2.009620|2.057999|2.362917|2.764398|3.392634|4.178205|3.814497|7.507096|4.104493|0.077854|2.652341|2.233256|5.689394|0.153371|4.781525|5.714787|4.757345|4.671342|5.503089|3.618267|2.958646|4.261636|3.129699|12.415888|0.199607|7.931464|7.587813|5.467790|4.409730|4.313968|5.131660|7.109026|17.695777|8.988058|6.620052|4.586242|4.269344|38.854112|0.046578|0.047588|0.045812|0.052108|0.065073|0.092568|0.059249|0.084339|0.075607|0.073710|0.138632|0.099653|0.127849|0.078072|0.078079|0.093840|0.153111|0.216562|0.133306|0.101320|0.098698|0.122804|0.200840|0.500000| |1.800535|2.095510|2.186541|2.561078|2.993530|3.831770|4.691849|3.923110|7.255706|4.198733|0.077682|2.774822|2.306946|7.430403|0.213067|6.831677|7.168227|6.027384|6.317769|8.190376|5.344396|4.048270|6.821387|4.209504|12.296179|0.183728|6.284305|4.964090|3.967381|3.257647|3.122629|3.534082|4.512377|17.683937|8.876086|5.570694|4.285330|4.428924|47.841613|0.047740|0.048634|0.047816|0.055384|0.071693|0.108421|0.060237|0.115457|0.100538|0.096585|0.228870|0.142355|0.213351|0.100753|0.101851|0.124270|0.136692|0.185210|0.105771|0.079136|0.074795|0.088782|0.133451|0.304119|0.500000| |1.750738|1.986010|1.946443|2.156719|2.553873|2.928572|3.681463|3.986566|9.088130|4.350707|0.087888|2.644476|2.275506|4.280697|0.102042|4.115357|6.006926|4.985257|4.392370|4.602526|2.813242|2.458104|2.922112|2.482615|8.177991|0.203452|4.926985|5.573477|6.095858|5.296942|4.473826|4.243862|4.633382|6.605393|8.883954|17.729922|8.616967|5.740286|37.692303|0.046136|0.049019|0.045890|0.048921|0.057322|0.075218|0.062799|0.071213|0.061593|0.064491|0.086494|0.070230|0.087132|0.065945|0.061611|0.072024|0.117095|0.114303|0.167411|0.134129|0.106345|0.099366|0.111044|0.178152|0.135542|0.500000| 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