Version2.4 2021-05-31T17:00:37Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCCCN1[C@@H]([C@H](C(=NC1=O)[O-])N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)N C64012144 RHF 6-31G(d) (6D,7F) CCCCN1[C@@H]([C@H](C(=NC1=O)[O-])N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)N C01[X(C23H33N6O3S1)] 192 C1 565 CCCCN1C(=O)N=C([C@@H]([C@H]1N)N(CC1=NC(=O)C2=C3[C@@H](SC2=N1)CCC3)CCC(C)C)[O-] CCCCN1C(=O)N=C([C@@H]([C@H]1N)N(CC1=NC(=O)C2=C3[C@@H](SC2=N1)CCC3)CCC(C)C)[O-] CCCCN1[C@H](N)[C@@H](N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)C(=NC1=O)[O-] InChIKey=GHFKQRIRACGASG-IPELMVKDSA-M InChI=1S/C23H34N6O3S/c1-4-5-10-29-19(24)18(21(31)27-23(29)32)28(11-9-13(2)3)12-16-25-20(30)17-14-7-6-8-15(14)33-22(17)26-16/h13,15,18-19H,4-12,24H2,1-3H3,(H,27,31,32)/p-1/t15-,18+,19-/m0/s1 InChI=1/C23H34N6O3S/c1-4-5-10-29-19(24)18(21(31)27-23(29)32)28(11-9-13(2)3)12-16-25-20(30)17-14-7-6-8-15(14)33-22(17)26-16/h13,15,18-19H,4-12,24H2,1-3H3,(H,27,31,32)/p-1/t15-,18+,19-/m0/s1/fC23H33N6O3S/q-1 CCCCN1[C@@H]([C@H](C(=NC1=O)[O-])N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)N C01[X(C23H33N6O3S1)] 192 C01 565 CCCCN1C(=O)N=C([C@@H]([C@H]1N)N(CC1=NC(=O)C2=C3[C@@H](SC2=N1)CCC3)CCC(C)C)[O-] CCCCN1[C](=O)[N][C](=O)[C@@H]([C@H]1N)N(CC1=NC(=O)C2=C3[C@@H](SC2=N1)CCC3)CCC(C)C CCCCN1[C@H](N)[C@@H](N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)C(=O)[N]C1=O InChIKey=RZFCXWGMOZSYFR-IPELMVKDSA-N InChI=1S/C23H33N6O3S/c1-4-5-10-29-19(24)18(21(31)27-23(29)32)28(11-9-13(2)3)12-16-25-20(30)17-14-7-6-8-15(14)33-22(17)26-16/h13,15,18-19H,4-12,24H2,1-3H3/t15-,18+,19-/m0/s1 InChI=1/C23H33N6O3S/c1-4-5-10-29-19(24)18(21(31)27-23(29)32)28(11-9-13(2)3)12-16-25-20(30)17-14-7-6-8-15(14)33-22(17)26-16/h13,15,18-19H,4-12,24H2,1-3H3/t15-,18+,19-/m0/s1 3689.3932132458 -1838.9943798 1-A 20378.2274 127 438 565 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 12.3125 14.0467 22.2354 24.2254 31.4307 34.1465 37.2012 54.5594 58.3118 64.2536 81.1737 100.0597 112.7218 114.5302 134.1285 148.1343 155.9547 157.2696 179.9030 186.7135 193.9141 198.1284 205.0703 221.7582 231.2214 242.3769 244.9789 256.4106 261.8570 263.1557 278.4394 297.6340 338.3927 363.3016 365.8746 398.4959 406.1558 420.1011 426.9527 444.9606 448.8536 469.3907 479.7195 488.8858 523.5404 526.4580 562.5892 582.4223 604.5955 615.4612 632.1985 634.4849 653.2160 657.2068 695.2585 712.4824 739.6242 762.2555 779.4181 784.5769 823.2293 851.1653 869.1157 869.6944 875.7202 887.0681 902.8722 903.9741 911.5428 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2.8993 3.8334 2.9753 3.1698 3.1546 1.4508 3.8313 0.4514 7.5378 13.7270 683.5636 1507.9350 77.8319 315.5676 813.2191 116.3323 417.6949 22.4544 27.3798 20.2450 83.3677 3.6712 34.0452 182.0046 52.2054 95.3844 23.4482 22.3423 57.1226 3.0982 45.3093 0.3709 37.2392 24.8543 165.4761 92.7196 12.8157 58.8412 27.9212 23.8116 46.7561 36.3824 40.4293 15.9783 35.1886 47.6598 18.3787 12.1633 1.3382 0.3059 2.4665 0.7326 1.2781 1.0114 0.2016 0.2944 0.6876 0.0650 0.4266 0.2571 0.6631 0.7545 0.1838 0.4909 0.7550 1.3097 0.2836 1.0674 1.0453 0.2455 0.3029 0.3970 0.6855 0.8974 0.7532 0.7468 0.5384 0.3483 0.1452 1.1043 0.3805 1.9952 3.2575 2.4615 1.0648 0.8945 3.7121 1.0529 1.2379 1.6273 1.7664 2.8151 7.9871 1.2068 1.0163 5.1802 2.8212 2.0862 0.4648 1.1898 1.2014 5.4091 4.1236 4.4682 1.2118 4.7751 2.0226 13.7866 7.3731 0.5611 1.3166 1.0890 1.0813 1.0883 0.1202 13.6462 2.6286 3.5771 7.4560 0.5955 3.5737 8.6425 3.7560 13.1230 3.2503 1.6263 1.3174 8.4972 9.0644 3.7556 0.9271 4.0596 4.1258 1.0231 1.1245 3.7929 0.4787 7.9667 13.4708 3.2079 5.6005 8.9756 6.3342 5.8905 5.9033 5.3720 8.2775 14.3048 1.0945 5.5384 4.1911 5.2634 8.7062 5.4194 4.6654 4.8195 4.7436 2.6108 5.1369 4.9921 1.5914 0.4099 4.4374 14.8286 4.1118 12.4506 27.5153 19.0117 1.8334 14.7526 5.4078 17.1415 4.1133 10.6663 11.4447 16.6627 0.8425 6.5242 3.8319 2.1785 3.9373 2.2630 1.5057 3.2968 2.2963 3.0938 12.8979 6.2948 11.6423 7.4990 33.8827 3.5288 33.0989 22.6630 6.1863 14.2648 14.3889 25.5891 1.0794 7.3266 1.0171 2.6740 117.3406 1.2086 5.9970 3.2471 181.8182 15.2012 18.8223 18.4841 27.5016 17.3201 58.0005 16.3846 19.9172 92.4495 208.9104 75.7840 234.4691 66.9179 146.0549 116.2133 82.7698 8.9849 65.0522 51.7982 141.2701 87.1195 176.5938 33.6682 99.0025 26.8076 47.5177 115.5359 81.5838 43.5423 133.8794 27.7913 79.7168 20.5543 97.4578 68.2541 0.7496 0.7499 0.7492 0.7430 0.7421 0.7477 0.7421 0.5181 0.7132 0.5455 0.5032 0.7352 0.5632 0.7278 0.6015 0.7385 0.7251 0.3732 0.7323 0.5641 0.4389 0.1777 0.6568 0.1268 0.4116 0.5229 0.5249 0.7076 0.3179 0.3542 0.2851 0.2371 0.2536 0.3106 0.2783 0.7409 0.7416 0.2355 0.5137 0.1438 0.7030 0.4520 0.3644 0.0748 0.3280 0.2941 0.5780 0.7499 0.7411 0.6892 0.7386 0.2026 0.0818 0.2972 0.6826 0.2542 0.4544 0.0588 0.3794 0.7447 0.5197 0.7103 0.7060 0.3863 0.5036 0.1702 0.6455 0.7065 0.3466 0.5815 0.6098 0.1284 0.1368 0.3703 0.2636 0.7159 0.7456 0.6232 0.6680 0.5247 0.5717 0.6942 0.5790 0.4627 0.5026 0.5784 0.7443 0.6733 0.6899 0.2315 0.4890 0.7432 0.4694 0.1413 0.3392 0.6516 0.4055 0.3634 0.6933 0.7500 0.5458 0.7126 0.6912 0.2978 0.6382 0.6644 0.6947 0.3586 0.2838 0.7091 0.7424 0.7173 0.7483 0.4519 0.7005 0.7252 0.4801 0.7303 0.7053 0.4666 0.7450 0.3594 0.7286 0.7464 0.4305 0.7420 0.5242 0.5748 0.5137 0.7206 0.5437 0.7437 0.4192 0.7479 0.6671 0.7487 0.4527 0.7080 0.5375 0.6577 0.6859 0.7195 0.7284 0.6988 0.7352 0.7354 0.7463 0.7309 0.6019 0.5808 0.4608 0.7138 0.1642 0.7036 0.7494 0.6891 0.3173 0.3678 0.5566 0.3593 0.5274 0.6945 0.7375 0.7255 0.5439 0.3564 0.0478 0.2203 0.0476 0.7437 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0.5288 0.8430 0.8548 0.6019 0.8519 0.6878 0.7300 0.6788 0.8376 0.7044 0.8530 0.5908 0.8558 0.8003 0.8563 0.6233 0.8291 0.6992 0.7935 0.8137 0.8369 0.8428 0.8227 0.8474 0.8476 0.8547 0.8445 0.7515 0.7348 0.6309 0.8330 0.2821 0.8260 0.8567 0.8160 0.4817 0.5378 0.7151 0.5286 0.6906 0.8197 0.8489 0.8409 0.7046 0.5255 0.0912 0.3610 0.0910 0.8530 0.0912 0.4755 0.4480 0.7482 0.1931 0.3439 0.7541 0.7952 0.2208 0.8565 0.5083 0.7594 0.7947 0.4299 0.6463 0.8570 0.6487 0.1200 0.8190 0.3741 0.2333 0.7914 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 61 62 63 64 65 66 6 6 6 6 7 6 1 6 1 6 7 6 8 8 7 6 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 1 16 6 7 7 1 1 1 1 1 1 1 1 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 12.00000 12.00000 14.00307 12.00000 1.00783 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 31.97207 12.00000 14.00307 14.00307 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 1.00783 1.00783 13676.5130 24706.1631 33198.6262 0.99991 0.00895 0.00961 -0.00883 0.99988 -0.01282 -0.00972 0.01273 0.99987 1 0.00633 0.00351 0.00261 0.13196 0.07305 0.05436 17.71 20.21 31.99 34.85 45.22 49.13 53.52 78.50 83.90 92.45 116.79 143.96 162.18 164.78 192.98 213.13 224.38 226.28 258.84 268.64 279.00 285.06 295.05 319.06 332.68 348.73 352.47 368.92 376.75 378.62 400.61 428.23 486.87 522.71 526.41 573.35 584.37 604.43 614.29 640.20 645.80 675.35 690.21 703.40 753.26 757.46 809.44 837.98 869.88 885.51 909.59 912.88 939.83 945.57 1000.32 1025.10 1064.15 1096.72 1121.41 1128.83 1184.44 1224.64 1250.46 1251.30 1259.97 1276.29 1299.03 1300.62 1311.51 1344.33 1376.37 1378.21 1406.37 1408.34 1439.06 1449.22 1461.63 1475.86 1499.27 1503.87 1507.18 1531.60 1536.12 1560.03 1564.45 1573.74 1601.19 1606.29 1627.92 1640.61 1652.73 1678.18 1725.07 1761.78 1770.17 1780.41 1789.31 1814.57 1842.08 1854.96 1859.96 1869.70 1886.17 1914.47 1935.68 1940.64 1955.95 1969.75 2005.03 2019.65 2026.78 2039.87 2053.29 2056.64 2066.86 2084.66 2086.01 2089.38 2094.28 2102.17 2121.32 2147.46 2156.16 2160.49 2167.99 2171.41 2188.29 2204.19 2214.33 2235.96 2242.31 2245.31 2250.59 2255.70 2260.44 2287.54 2311.34 2314.07 2324.14 2344.84 2351.58 2352.05 2357.19 2359.38 2364.02 2364.60 2365.81 2373.11 2381.90 2383.74 2385.43 2388.29 2481.16 2606.11 2620.63 2667.21 2681.41 2740.09 2846.73 4534.72 4540.83 4555.81 4561.68 4570.85 4574.22 4576.16 4585.12 4589.35 4589.57 4617.68 4625.91 4627.73 4638.94 4640.26 4640.51 4651.80 4658.85 4662.95 4671.86 4683.43 4693.79 4695.12 4698.43 4708.97 4710.59 4720.89 4728.77 4738.17 4746.41 4759.81 5364.27 5503.76 0.595499 0.627026 0.627971 0.527365 -1838.398881 -1838.367353 -1838.366409 -1838.467014 3.374308D-04 MUNgauss RevisionA2.1 retrievium 31-May-2021 DUDE CCCCN1[C@@H]([C@H](C(=NC1=O)[O-])N(CCC(C)C)CC2=NC(=O)C3=C4CCC[C@@H]4SC3=N2)N C64012144 RHF 6-31G(d) (6D,10F) C1 473.233486 |X|Y|Z| 81.363688 110.274812 39.965319 71.044437 20 6 7 16 14 5 1 |36.858105| |12.460290|36.858105| |7.466708|12.453763|36.858105| |4.865972|7.488338|12.430408|36.858105| |3.760498|4.941745|7.566371|13.181340|53.358707| |3.225514|3.990466|5.556398|7.634508|18.129796|36.858105| |3.196619|4.017691|5.252585|7.389458|12.711752|17.499773|0.500000| |2.601020|3.090866|3.973273|5.104930|10.750782|12.516043|0.245262|36.858105| |2.385521|2.760109|3.449583|4.159885|7.791711|8.939333|0.206064|17.557103|0.500000| |2.530917|2.931276|3.779953|4.538216|9.411941|7.684289|0.154147|12.337786|0.247314|36.858105| |2.806640|3.282866|4.333200|5.172513|10.870077|6.751655|0.138615|7.687830|0.159600|14.312431|53.358707| |3.398014|4.201695|5.939662|7.776110|18.378766|7.708315|0.159626|6.818647|0.139977|8.172900|19.343115|36.858105| |3.660098|4.533671|6.088405|7.234661|11.614787|5.374343|0.124293|4.777433|0.105959|5.510028|11.478700|15.624301|73.516695| |2.210657|2.487245|3.085850|3.525684|6.548220|5.423066|0.119847|8.087852|0.214731|15.630899|11.487504|5.497701|7.509462|73.516695| |2.384273|2.859402|3.483580|4.618547|8.601299|7.603825|0.196454|13.005668|0.251480|7.813950|8.251370|5.716673|7.795767|10.830937|53.358707| |2.026407|2.355806|2.775102|3.436827|5.938832|4.980287|0.130195|7.728751|0.197019|6.424901|6.740620|4.329707|6.301885|10.848323|17.792005|36.858105| |1.929268|2.230034|2.581103|3.151406|5.268551|3.979932|0.102940|5.410884|0.132628|5.463134|6.515997|4.157906|6.379857|9.417520|10.483812|12.437661|36.858105| |1.678150|1.895961|2.152381|2.522010|4.066018|3.094128|0.080908|3.995946|0.105497|4.178108|5.049834|3.211347|5.105037|7.897730|6.721759|7.376605|12.405833|36.858105| |1.545428|1.738477|1.939283|2.257230|3.530859|2.734488|0.074009|3.406109|0.093105|3.331212|4.034882|2.676450|4.305484|6.199163|5.740964|6.042284|7.445668|12.421983|36.858105| |1.603966|1.797692|2.013163|2.320081|3.649085|2.664797|0.069532|3.251057|0.084468|3.536902|4.590519|2.965559|4.913945|6.583704|5.210909|4.872224|7.565179|12.435513|7.577191|36.858105| |2.432391|2.975649|3.493600|4.779559|7.814064|6.549138|0.206709|7.551726|0.172599|5.111464|6.149328|4.763282|7.000635|7.484391|18.245461|7.836457|5.773364|4.065147|3.788062|3.307370|36.858105| |2.272075|2.720054|3.100775|3.974122|6.049824|5.439748|0.189159|5.815102|0.156791|4.029257|4.779902|3.649856|5.530068|6.282715|10.229916|5.866318|4.316687|3.407460|3.397836|2.785965|12.563366|36.858105| |2.141457|2.499390|2.871764|3.508928|5.464691|5.239657|0.174609|5.869001|0.181054|4.030917|4.579161|3.362171|5.046214|6.543095|8.988771|5.682260|3.996382|3.304921|3.326766|2.661590|7.802258|14.910208|53.358707| |1.978906|2.262793|2.526578|2.955466|4.386859|4.020493|0.131993|4.218599|0.131179|3.176476|3.721657|2.746222|4.246369|5.314001|6.073890|4.112579|3.150216|2.754589|2.853950|2.280876|5.113957|8.236779|18.723032|36.858105| |1.844297|2.067380|2.305446|2.616393|3.900074|3.560104|0.111548|3.777565|0.122083|2.962378|3.448624|2.497590|3.878204|5.110509|5.179628|3.659960|2.851529|2.577107|2.678744|2.143492|4.041021|5.581685|11.407620|15.925745|73.516695| |1.957541|2.243155|2.425793|2.823465|3.988383|3.453871|0.115078|3.442772|0.100816|2.697845|3.291695|2.494186|3.960118|4.464908|5.071727|3.401608|2.772033|2.438598|2.551441|2.077990|4.541805|7.095819|10.688454|12.850576|14.486568|36.858105| |1.803482|2.028532|2.147959|2.425729|3.361014|2.832994|0.091673|2.794459|0.081731|2.281919|2.827129|2.140212|3.457435|3.828332|4.026258|2.765765|2.336761|2.110243|2.223404|1.833163|3.461562|4.760318|6.997799|7.487147|11.483394|14.341527|36.858105| |1.625954|1.792879|1.894938|2.089702|2.915402|2.448536|0.076766|2.444738|0.072691|2.050587|2.536050|1.893021|3.071683|3.509227|3.443819|2.431373|2.078492|1.924576|2.039014|1.681830|2.821573|3.638592|5.555118|5.738966|10.698932|7.316526|12.690440|36.858105| |1.501985|1.644783|1.707589|1.867169|2.565811|2.096026|0.064974|2.084040|0.060782|1.787809|2.247987|1.686324|2.777578|3.061719|2.963453|2.107173|1.853945|1.734410|1.848255|1.541250|2.432494|3.007879|4.346912|4.061916|7.251038|5.167101|7.941643|12.261988|36.858105| |1.549468|1.715557|1.766842|1.957360|2.662402|2.143608|0.066995|2.125524|0.060839|1.817552|2.305401|1.746023|2.892127|3.080846|3.094400|2.186736|1.943106|1.802250|1.928962|1.607759|2.613098|3.241583|4.455661|4.005623|6.638811|5.501202|8.100568|7.705128|12.316350|36.858105| |1.770074|1.989466|2.054071|2.306482|3.108296|2.525930|0.081210|2.452330|0.069758|2.047975|2.596096|1.992327|3.278741|3.415510|3.571393|2.445309|2.137166|1.934493|2.037496|1.714101|3.111826|4.028929|5.417917|4.952466|7.658373|7.935677|12.686812|7.770033|7.974369|12.430296|36.858105| |1.824521|2.036919|2.077501|2.295709|3.042993|2.457812|0.079099|2.332501|0.066163|1.962657|2.509310|1.940934|3.212502|3.262737|3.324305|2.248210|1.977963|1.788552|1.858323|1.599079|2.859722|3.590644|4.838054|4.309879|6.861254|6.280275|8.987306|6.696357|7.056493|8.872098|17.530957|0.500000| |1.913161|2.202978|2.262266|2.619879|3.481359|2.761264|0.089923|2.669790|0.073529|2.213294|2.841404|2.216895|3.668879|3.625400|4.045159|2.715517|2.402743|2.126544|2.231507|1.890212|3.737337|4.810463|5.767414|4.693198|6.767761|7.124900|7.124607|4.739134|4.626268|6.500418|10.471375|0.221229|388.023441| |2.073265|2.427674|2.594039|3.111528|4.289804|3.570259|0.121014|3.500155|0.097207|2.746450|3.429606|2.660460|4.268985|4.445412|5.428066|3.531120|2.951095|2.533475|2.636490|2.181040|5.338714|8.432487|9.487837|7.623528|9.402671|13.088447|8.172802|5.012011|4.207876|5.008474|7.412926|0.164979|76.482694|36.858105| |2.224001|2.665301|2.901861|3.650159|5.114729|4.220500|0.145348|4.185649|0.111504|3.189800|3.987292|3.128825|4.962711|5.037956|6.955268|4.295859|3.542159|2.910068|2.973894|2.479409|7.901226|13.512035|10.754509|6.705689|8.391552|7.931306|5.415146|3.853978|3.307779|3.796365|4.993081|0.120264|50.359892|15.110642|53.358707| |3.271587|3.805538|5.302029|5.834952|10.789067|13.015671|0.251627|7.926885|0.211462|6.456748|7.742637|5.952885|8.025833|9.118488|6.950806|3.925927|3.234410|2.673552|2.387909|2.339041|4.457057|4.132375|5.872139|3.601202|6.009344|3.077482|2.614964|2.336062|1.995033|1.993545|2.316766|0.063599|17.276788|3.034091|4.588330|53.358707| |17.522346|8.768893|6.755585|4.492433|4.922952|3.242288|0.089661|2.594528|0.067192|2.502089|3.696462|3.212891|5.921082|3.916448|3.183483|1.993006|1.872030|1.636715|1.513670|1.552268|2.374655|2.260226|2.946398|2.020352|3.375496|1.989510|1.841308|1.670699|1.535599|1.569127|1.794231|0.051687|13.562796|2.074682|2.992494|4.664478|0.500000| |17.540113|8.786562|6.789073|4.501838|4.973747|3.089801|0.082703|2.543223|0.064616|2.550529|3.926872|3.471604|6.843435|3.979377|3.156748|1.990574|1.917257|1.675705|1.530498|1.615187|2.318785|2.138163|2.757033|1.862010|3.103959|1.823244|1.678327|1.523567|1.408021|1.448476|1.639312|0.046602|12.567859|1.921815|2.817333|4.304381|0.301830|0.500000| |17.519772|8.748974|5.445496|4.039334|4.339913|2.787048|0.077917|2.305951|0.059191|2.236090|3.341192|2.915632|5.595529|3.515063|2.936129|1.857587|1.781081|1.562496|1.451055|1.501888|2.227179|2.101483|2.688258|1.845630|3.060565|1.850333|1.723164|1.557643|1.454264|1.506271|1.712911|0.049283|13.178392|1.968265|2.848657|3.797446|0.301378|0.301288|0.500000| |8.863120|17.475277|8.824863|6.880866|6.244064|3.918028|0.115441|3.026038|0.075972|2.771715|4.090063|3.749933|6.897486|4.209455|3.870153|2.337179|2.184976|1.859298|1.727823|1.748922|3.054644|2.870117|3.563731|2.399120|3.864528|2.424145|2.199374|1.924368|1.767976|1.854031|2.178327|0.062591|17.247022|2.647669|3.919248|5.021817|0.210688|0.173068|0.212401|0.500000| |8.868433|17.514707|8.872142|6.894264|6.336791|3.654109|0.101558|2.942940|0.072266|2.834866|4.402043|4.171312|8.469779|4.284051|3.818731|2.331308|2.255522|1.915379|1.751721|1.838647|2.935866|2.630661|3.241812|2.145754|3.471451|2.140199|1.936395|1.708923|1.581029|1.663788|1.917056|0.054141|15.328707|2.349885|3.547407|4.578327|0.172976|0.211001|0.212599|0.303690|0.500000| |6.809467|8.839462|17.595982|8.940154|9.577234|5.037416|0.124733|3.834963|0.092142|3.909117|6.449153|6.575921|13.099353|5.691976|4.539867|2.715016|2.580224|2.166270|1.924789|2.052418|3.220000|2.810899|3.581812|2.311227|3.793611|2.195976|1.954037|1.744729|1.578281|1.627062|1.864575|0.052066|14.516474|2.329221|3.543288|6.735707|0.167103|0.202278|0.139593|0.173303|0.212755|0.500000| |6.891459|8.871069|17.481415|8.797028|9.187912|5.771332|0.152485|4.005171|0.099874|3.736751|5.554626|5.190343|8.766951|5.509188|4.599785|2.711648|2.465064|2.078554|1.886387|1.923308|3.355297|3.090144|4.011887|2.627091|4.311949|2.495593|2.217540|1.970594|1.759514|1.797928|2.094637|0.059250|16.039703|2.604701|3.889827|8.461769|0.204180|0.170217|0.140470|0.210908|0.173969|0.302458|0.500000| |4.514169|6.784654|8.847909|17.484065|12.583284|7.419960|0.242745|4.923451|0.115389|4.061442|5.846113|5.729879|9.249917|5.771736|6.269604|3.408101|3.040731|2.446807|2.241586|2.222093|5.172226|4.539168|5.329529|3.318825|5.113148|3.238918|2.752687|2.321762|2.062649|2.177089|2.625082|0.073004|21.483216|3.637613|5.831897|7.633917|0.119617|0.110949|0.107806|0.204228|0.168033|0.174673|0.213656|0.500000| |4.590578|7.031809|8.920507|17.623068|12.607539|5.775629|0.156808|4.447776|0.100930|4.127530|6.623108|7.303903|14.135137|5.808430|5.916238|3.326296|3.185806|2.542761|2.269452|2.385935|4.590264|3.706367|4.352911|2.708839|4.256191|2.633472|2.280661|1.965343|1.781221|1.888851|2.206603|0.060696|18.178327|2.965171|4.783098|6.116581|0.112298|0.120522|0.110025|0.176136|0.213182|0.212594|0.174011|0.302338|0.500000| |1.964999|2.247033|2.665981|3.193997|5.570397|4.823013|0.121659|7.800294|0.226060|7.102843|6.831314|4.140293|5.978655|13.818266|12.511215|17.635883|8.903530|6.896426|5.546097|4.608270|5.833643|4.892456|7.068448|3.921773|6.510484|3.161228|2.616509|2.357664|2.030441|2.066206|2.287039|0.058884|17.498979|3.149285|4.984073|5.531117|0.054175|0.053947|0.049861|0.061532|0.061154|0.073251|0.073627|0.087099|0.084300|0.500000| |1.897862|2.194572|2.527695|3.091874|5.077637|4.296542|0.119334|5.966175|0.165306|4.807544|5.307299|3.572768|5.375676|8.302697|12.382626|17.504249|8.768336|6.607684|6.608413|4.418208|7.583204|6.602592|8.888657|4.711190|7.329270|3.846797|3.080639|2.690073|2.316417|2.416249|2.688227|0.067353|21.234005|3.964515|6.526189|4.744185|0.052054|0.051383|0.048772|0.061374|0.060243|0.067795|0.069102|0.087709|0.083275|0.303751|0.500000| |1.938291|2.261042|2.570484|3.180704|5.116356|3.740403|0.100008|4.714511|0.114280|4.538809|5.771453|3.952471|6.278331|7.488091|9.398646|8.815004|17.455903|8.834602|6.834457|6.841572|6.090293|4.432098|5.280538|3.090043|4.876883|2.813509|2.373168|2.083584|1.879835|2.003833|2.210022|0.056583|18.153983|3.100133|5.173614|4.080124|0.051825|0.053226|0.050065|0.061954|0.064319|0.070728|0.067286|0.086156|0.091705|0.173939|0.211518|0.500000| |2.046390|2.367590|2.783278|3.391984|5.832191|4.209125|0.104373|5.686336|0.132797|6.558642|8.250160|4.962220|7.549890|10.998205|9.891430|8.979757|17.580432|8.860891|5.472918|7.127698|5.233397|3.864147|4.887959|2.865012|4.652779|2.538013|2.160502|1.930922|1.727644|1.802243|1.988613|0.051783|15.822302|2.696592|4.371561|4.663423|0.054859|0.057083|0.052100|0.063390|0.066812|0.078862|0.073080|0.087967|0.095904|0.213001|0.174288|0.303596|0.500000| |1.654021|1.851449|2.118351|2.443999|3.986497|3.093667|0.079624|4.068201|0.110996|4.419163|5.154029|3.167175|4.973978|8.997607|6.372551|6.912170|8.933409|17.502502|8.912044|8.939387|3.725018|3.209594|4.396966|2.715385|4.615283|2.359976|2.052302|1.895990|1.697019|1.738935|1.861600|0.048056|14.268539|2.395225|3.682912|3.739977|0.045114|0.046044|0.042618|0.050253|0.051505|0.059560|0.057466|0.065589|0.067381|0.212272|0.167509|0.174344|0.212978|0.500000| |1.546089|1.748064|1.928778|2.259905|3.470298|2.644344|0.072692|3.198688|0.085823|3.070871|3.820012|2.607369|4.254588|5.519971|5.515927|5.413202|6.779818|8.764654|17.499320|6.791448|3.858656|3.447647|4.432258|2.809993|4.605371|2.584669|2.256398|2.046247|1.876358|1.990735|2.101573|0.052987|16.713718|2.740468|4.244536|3.105737|0.041855|0.042384|0.040526|0.048484|0.049276|0.052897|0.051719|0.062738|0.063921|0.129944|0.168283|0.203768|0.140319|0.173460|0.500000| |1.427638|1.588442|1.758486|2.010737|3.108129|2.394519|0.064691|2.913801|0.080627|2.910346|3.572597|2.369643|3.862007|5.511653|4.675748|4.598162|5.439856|8.757453|17.514354|6.995342|3.118017|2.868316|3.881024|2.521866|4.291720|2.275426|2.022227|1.886261|1.726162|1.788944|1.863364|0.047435|14.300561|2.323566|3.487928|2.913624|0.038909|0.039404|0.037372|0.043780|0.044459|0.048714|0.047673|0.055335|0.056147|0.124253|0.136185|0.140165|0.122944|0.211600|0.301384|0.500000| |1.558740|1.754164|1.963391|2.288186|3.592147|2.867067|0.078486|3.616916|0.102087|3.396341|3.994817|2.657573|4.213921|6.347654|6.098410|6.635661|6.692580|8.715846|17.561203|5.486706|4.041824|3.786685|5.214901|3.281509|5.504939|2.860996|2.467939|2.267278|2.026462|2.100179|2.217633|0.055699|17.059014|2.895504|4.406550|3.417996|0.042687|0.042649|0.040590|0.048749|0.048663|0.053664|0.053586|0.063903|0.062994|0.173012|0.227864|0.166594|0.137683|0.213513|0.301428|0.302173|0.500000| |1.673628|1.872034|2.112215|2.419465|3.840752|2.749284|0.070393|3.337127|0.085335|3.825679|5.124554|3.233779|5.402861|7.146114|5.168220|4.596849|6.939290|8.775043|5.496611|17.558823|3.208746|2.665051|3.466890|2.177882|3.646773|1.982482|1.751257|1.607459|1.471342|1.529331|1.639484|0.042829|12.827087|2.078896|3.218751|3.302995|0.044848|0.047196|0.043345|0.050057|0.053330|0.060639|0.055774|0.063276|0.069346|0.123807|0.110809|0.169262|0.216068|0.214072|0.139126|0.142126|0.122535|0.500000| |1.473948|1.633611|1.814014|2.055506|3.190429|2.350405|0.061698|2.820116|0.074996|3.051822|3.947702|2.565508|4.284449|5.796796|4.379858|4.020498|5.481655|8.745006|6.929455|17.510567|2.833087|2.471785|3.268116|2.102360|3.561116|1.921360|1.716066|1.593913|1.468729|1.523883|1.606492|0.041671|12.442775|1.993531|3.028443|2.870417|0.039777|0.041272|0.038498|0.044231|0.046275|0.051383|0.048482|0.054970|0.058390|0.109652|0.105126|0.139760|0.143740|0.213145|0.168186|0.211027|0.141697|0.301040|0.500000| |1.603216|1.805682|1.998249|2.316968|3.572460|2.567695|0.067981|3.049862|0.078332|3.223867|4.288451|2.874220|4.852528|5.778956|4.994758|4.468931|6.825714|8.765490|6.834150|17.504760|3.318402|2.780420|3.531769|2.233319|3.689894|2.073543|1.833224|1.670015|1.543494|1.627861|1.735462|0.044898|13.810410|2.214889|3.447660|3.034269|0.042849|0.044714|0.041925|0.048967|0.051754|0.056313|0.052582|0.061921|0.067203|0.112046|0.115948|0.202363|0.174995|0.173682|0.200514|0.171676|0.139049|0.301464|0.301230|0.500000| |2.776016|3.528116|4.170866|6.210397|9.573330|7.227524|0.242220|6.799585|0.149919|4.852729|6.290286|5.343023|7.967158|6.878234|12.472697|5.703335|4.739577|3.464405|3.191251|2.968701|17.565767|9.089867|8.318304|4.442062|6.358795|4.183411|3.280658|2.666838|2.331596|2.519428|3.040997|0.079448|26.457916|5.069569|10.021438|6.380833|0.074415|0.072669|0.070192|0.101485|0.097081|0.103716|0.108229|0.195047|0.166874|0.128345|0.148142|0.141003|0.127907|0.088978|0.090982|0.075017|0.092170|0.081784|0.071147|0.083654|0.500000| |2.235261|2.704688|3.071240|4.067271|6.308321|4.861316|0.146568|5.587961|0.133245|4.335786|5.421659|4.149158|6.416127|6.624128|12.635436|7.447735|6.314853|4.407869|4.222677|3.609852|17.523551|9.128285|8.307484|4.432511|6.361421|4.150196|3.259334|2.674185|2.362078|2.585593|3.018453|0.076111|26.584119|5.057873|10.144015|4.877412|0.060060|0.059524|0.057631|0.076946|0.075760|0.079887|0.080755|0.119702|0.114495|0.147787|0.214707|0.209813|0.150102|0.106777|0.125515|0.094573|0.122350|0.094910|0.084863|0.103992|0.308385|0.500000| |1.558913|1.716622|1.832092|2.026360|2.875877|2.430981|0.075120|2.491390|0.075104|2.096199|2.563736|1.887548|3.047359|3.632835|3.524889|2.549329|2.163461|2.027372|2.174466|1.754937|2.835779|3.641350|5.752051|6.021063|12.230352|6.695832|8.973262|17.606831|8.593259|6.112548|5.841062|0.137923|29.395755|4.607375|5.039913|3.159699|0.044408|0.040875|0.041335|0.050651|0.045592|0.047263|0.052832|0.061784|0.053019|0.069289|0.079454|0.059749|0.055362|0.055774|0.060148|0.056032|0.068090|0.046325|0.046396|0.048134|0.072899|0.074987|0.500000| |1.660232|1.816008|1.920935|2.089090|2.906980|2.457362|0.076875|2.416730|0.072413|2.034263|2.516907|1.880281|3.048094|3.484107|3.316457|2.317219|1.979141|1.830210|1.911435|1.605810|2.671915|3.380240|5.232043|5.293900|10.420390|6.144547|8.870536|17.567082|8.611307|5.736668|6.128054|0.167233|28.814825|4.352404|4.740490|3.265740|0.047815|0.043125|0.044108|0.054212|0.047657|0.049037|0.056146|0.064468|0.054051|0.063199|0.069962|0.054657|0.051641|0.050508|0.052855|0.049286|0.058722|0.042962|0.042307|0.044073|0.071007|0.069276|0.304734|0.500000| |1.390485|1.514072|1.574178|1.714794|2.372702|1.929955|0.058990|1.944549|0.056875|1.688784|2.121564|1.578437|2.605374|2.920244|2.769069|2.003590|1.777056|1.686217|1.813533|1.502101|2.238859|2.714022|3.941712|3.600010|6.600018|4.283884|5.850731|8.645564|17.589072|8.675264|5.699717|0.140994|27.361065|3.576520|3.980359|2.510940|0.039427|0.036428|0.037423|0.044849|0.040583|0.040742|0.044955|0.052026|0.045640|0.053952|0.061349|0.049912|0.045894|0.045948|0.051046|0.047460|0.055303|0.039697|0.040035|0.041727|0.059171|0.060936|0.219561|0.185501|0.500000| |1.497086|1.626614|1.674436|1.808067|2.459501|1.997164|0.061788|1.957067|0.056889|1.691627|2.142472|1.615027|2.673836|2.891752|2.745274|1.934578|1.713796|1.601657|1.688213|1.435130|2.238534|2.715540|3.896548|3.548307|6.370002|4.387994|6.316894|8.736008|17.553141|8.792315|6.774407|0.196665|29.375297|3.697290|4.047543|2.618148|0.042707|0.038865|0.040432|0.048761|0.043273|0.042913|0.048135|0.055515|0.047819|0.052015|0.058227|0.048200|0.044788|0.043662|0.047511|0.043951|0.050974|0.038294|0.038021|0.039908|0.060486|0.060047|0.175787|0.223772|0.303290|0.500000| |1.497760|1.663193|1.722656|1.923936|2.643876|2.123901|0.065873|2.145712|0.061353|1.839499|2.325506|1.749308|2.894815|3.132714|3.178573|2.286445|2.039725|1.906058|2.074017|1.694175|2.686783|3.324660|4.543476|4.020684|6.618395|5.356310|7.044449|6.582238|8.727663|17.556224|8.834371|0.174142|44.506482|5.017855|5.294018|2.662849|0.041912|0.039114|0.040369|0.049543|0.045098|0.044340|0.048381|0.058966|0.051920|0.059661|0.071232|0.058716|0.051999|0.050797|0.059878|0.053421|0.063036|0.044394|0.044684|0.047797|0.070791|0.075191|0.165531|0.135412|0.216680|0.173618|0.500000| |1.493311|1.643400|1.671823|1.835196|2.469133|1.958753|0.060782|1.927958|0.054724|1.670648|2.141392|1.628739|2.723672|2.830624|2.796009|1.973657|1.782066|1.659442|1.768586|1.498641|2.347394|2.821189|3.813985|3.295773|5.499432|4.304028|5.723480|5.572479|8.631687|17.586825|8.663278|0.215301|40.343664|4.161145|4.497182|2.490109|0.041929|0.038750|0.040619|0.049419|0.044439|0.042833|0.047096|0.056490|0.049523|0.051839|0.059892|0.051251|0.046224|0.044417|0.050890|0.045838|0.052886|0.039713|0.039563|0.042319|0.063726|0.064963|0.128424|0.127994|0.195520|0.218412|0.301314|0.500000| 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