Version2.1 2021-01-10T10:15:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 31-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccsc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H](c4ccccc4)[NH+](C)C C39675922 RHF 6-31G(d) (6D,7F) Cc1ccsc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H](c4ccccc4)[NH+](C)C C01[X(C25H36N4O2S1)] 198 C1 556 C[NH+]([C@H](c1ccccc1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1sccc1C)C C[NH+]([C@H](c1ccccc1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1sccc1C)C C[NH+](C)[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3sccc3C)c4ccccc4 InChIKey=LUGJPAUWPGVAAT-RTWAWAEBSA-P InChI=1S/C25H34N4O2S/c1-18-9-14-32-22(18)24(31)29-16-20(25(17-29)10-12-26-13-11-25)23(30)27-15-21(28(2)3)19-7-5-4-6-8-19/h4-9,14,20-21,26H,10-13,15-17H2,1-3H3,(H,27,30)/p+2/t20-,21+/m1/s1 InChI=1/C25H34N4O2S/c1-18-9-14-32-22(18)24(31)29-16-20(25(17-29)10-12-26-13-11-25)23(30)27-15-21(28(2)3)19-7-5-4-6-8-19/h4-9,14,20-21,26H,10-13,15-17H2,1-3H3,(H,27,30)/p+2/t20-,21+/m1/s1/fC25H36N4O2S/h26-28H/q+2 Cc1ccsc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H](c4ccccc4)[NH+](C)C C01[X(C25H36N4O2S1)] 198 C01 556 C[NH+]([C@H](c1ccccc1)CNC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1sccc1C)C C[NH]([C@H]([C]1[CH][CH][CH][CH][CH]1)CNC(=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)C1=[C]([CH]=CS1)C)C C[NH](C)[C@@H](CNC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)c3sccc3C)[C]4[CH][CH][CH][CH][CH]4 InChIKey=LLHIJVSJQQPWLE-RTWAWAEBSA-N InChI=1S/C25H36N4O2S/c1-18-9-14-32-22(18)24(31)29-16-20(25(17-29)10-12-26-13-11-25)23(30)27-15-21(28(2)3)19-7-5-4-6-8-19/h4-9,14,20-21,28H,10-13,15-17,26H2,1-3H3,(H,27,30)/t20-,21+/m1/s1 InChI=1/C25H36N4O2S/c1-18-9-14-32-22(18)24(31)29-16-20(25(17-29)10-12-26-13-11-25)23(30)27-15-21(28(2)3)19-7-5-4-6-8-19/h4-9,14,20-21,28H,10-13,15-17,26H2,1-3H3,(H,27,30)/t20-,21+/m1/s1/f/h27H 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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|A|A|A|A|A|A| 5.3644 18.1273 20.1639 28.7473 32.4969 43.6151 53.8912 58.9780 65.3992 68.1698 82.5311 100.4217 112.5687 121.1418 133.4165 167.6055 176.7596 189.5444 197.0811 212.5147 225.9712 238.6245 243.4756 253.2634 275.6779 279.3270 289.0834 295.4209 315.6829 335.2361 363.1871 367.9892 380.1057 402.8555 426.4611 434.2296 452.6489 454.3044 462.4697 488.4470 498.0527 511.3583 516.4460 543.8981 555.7893 573.6536 582.3846 605.6924 607.5859 650.2490 676.5717 678.7557 686.3825 725.5509 730.7637 781.3754 800.6461 819.2109 834.2934 844.6711 852.6074 859.2977 864.8196 873.9399 878.0070 896.9745 931.2233 940.4388 951.7559 960.2195 970.8116 992.3195 1006.8545 1033.1352 1036.7089 1052.7749 1056.0449 1058.8940 1070.9471 1079.8557 1087.5756 1094.6402 1109.5139 1114.5718 1116.6195 1117.2947 1131.0391 1132.9028 1136.2971 1144.0844 1154.0049 1155.2268 1165.7075 1168.0031 1188.7788 1197.1341 1208.0578 1225.9334 1235.2407 1243.0443 1274.1896 1278.7076 1285.9528 1297.0831 1308.4416 1312.0303 1320.2531 1331.1574 1347.8274 1348.8151 1353.2496 1359.6950 1363.8955 1366.2885 1404.6709 1408.4625 1444.9831 1451.2385 1456.4487 1461.6400 1464.7664 1483.9943 1485.9471 1502.5496 1514.9031 1519.7440 1523.1235 1536.8155 1548.6063 1550.7248 1556.9992 1560.8890 1562.1805 1571.4198 1572.1235 1581.5157 1585.2920 1586.7826 1618.2702 1619.2115 1624.1593 1625.6607 1627.0851 1637.4099 1637.8190 1642.2297 1643.6028 1644.4284 1648.4632 1649.5330 1660.6727 1666.0687 1670.8991 1679.3553 1688.6911 1719.0454 1779.7136 1783.3349 1800.2914 1826.6470 1935.3293 1937.2646 3185.6746 3198.0125 3220.0133 3237.5038 3237.5925 3238.6334 3263.4107 3268.3796 3274.1449 3274.2702 3275.8694 3285.0598 3285.8731 3288.7223 3292.1465 3314.5588 3334.3668 3338.1950 3341.2156 3342.5757 3355.6363 3359.0722 3362.1828 3363.3842 3368.9981 3385.2937 3388.5038 3397.2017 3398.1995 3404.7913 3409.7675 3447.2235 3660.5531 3701.5560 3723.8823 3873.9083 4.6582 5.5597 4.9990 4.4007 4.2371 5.5614 4.7816 2.8327 4.3522 4.0925 3.6302 1.4607 3.2481 4.0595 3.0376 3.8093 3.8641 3.9823 3.4184 2.8304 2.1330 2.1578 2.2267 2.6101 1.3957 3.5364 3.5998 3.3773 2.8023 2.9448 3.5230 2.7316 2.4829 3.0623 2.9422 4.5704 3.3546 2.9029 2.5694 2.9052 3.3676 3.4714 3.6672 2.2920 2.9500 1.3482 5.3284 3.1702 3.4175 3.6236 6.3866 3.1986 4.0282 3.8076 4.9088 2.1503 3.1817 2.7552 1.9928 4.5376 1.7766 2.8990 2.8709 3.0424 1.9913 5.0338 3.0349 1.6163 2.2482 1.2525 2.5204 3.3766 3.9616 2.7329 2.9163 1.3007 1.4676 1.7607 3.2436 1.7225 4.8938 1.7962 1.9952 2.2847 1.3808 2.0699 2.2918 1.8958 1.7870 1.3572 2.3470 1.3604 1.5454 2.5943 2.2584 2.1209 2.0775 2.0277 1.6688 1.4780 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7.4208 7.4816 7.3822 7.5380 7.4510 7.4626 7.5282 7.7015 8.3384 8.7049 8.9563 9.5433 0.7680 3.2187 0.9503 0.2508 3.7390 4.7565 1.7261 2.8169 4.1728 8.0469 7.2192 0.7750 6.0329 6.2339 3.6313 0.7448 3.3841 4.3094 0.1211 4.9407 1.2975 0.2652 1.7421 6.2641 2.0240 4.1224 15.8197 0.7576 1.2284 7.7520 3.4201 1.5843 16.2850 7.5860 4.1241 2.5552 7.1870 0.4622 3.7613 1.7102 0.0997 11.6024 1.4294 24.5078 10.8520 69.5604 13.4777 6.3807 17.1503 0.4176 0.3565 4.8041 18.1840 3.5248 14.4256 27.7598 7.4928 24.6788 18.1786 19.5477 45.3375 19.7244 41.3520 0.8005 1.8010 11.0375 5.4295 16.1338 3.8600 0.3404 2.4773 113.0728 11.3842 8.0913 11.9157 1.5508 4.6331 23.8983 37.1779 5.4521 4.5092 19.9729 11.8159 2.5780 0.0115 6.3514 2.8642 3.7846 2.9674 10.0157 2.4790 0.0334 2.0140 5.5385 6.4481 6.1268 1.6520 2.8351 8.7608 14.9538 4.6993 2.6495 3.6647 30.2026 0.2476 7.0961 36.7603 4.9511 44.6466 27.8599 205.6025 12.1488 5.7736 7.1598 47.5670 62.3603 1.2454 18.9688 8.9109 16.3054 7.7710 231.5234 221.2488 10.4201 4.6004 35.1637 23.2350 139.2568 9.5428 27.9694 0.8788 44.1926 11.7946 9.7912 5.6787 50.8716 66.9512 37.7920 18.4676 104.6507 11.7687 6.4789 4.1087 0.4505 23.5652 16.4468 14.9688 9.1337 15.3941 23.2277 25.3111 27.4225 8.1359 1.3573 0.7386 447.8801 62.8781 5.4554 1.9015 111.8442 343.9585 240.1928 26.0039 12.7530 16.2645 4.5376 37.2718 27.1758 2.7250 3.5576 3.0603 12.2586 1.6126 8.5220 4.4516 12.8187 5.6498 2.7947 14.2167 4.6641 8.3980 7.2004 9.9694 2.7200 6.3870 0.6683 3.3983 1.5930 0.2475 0.1337 5.1758 1.8529 2.1652 0.9564 80.4038 44.6289 85.8439 40.5870 0.3168 0.8588 0.3818 3.3881 2.0530 0.6956 0.8993 0.6657 5.5234 3.6764 0.5489 0.6077 3.4800 0.7986 0.7218 0.7988 0.6365 0.5760 1.9113 0.2290 1.7043 0.6968 0.6811 0.2121 0.2076 2.1292 1.7857 2.0145 0.5302 2.3618 0.3785 1.7252 1.0117 1.3031 0.5407 2.1949 0.4609 0.0808 1.1808 0.7763 1.1880 3.0961 1.4052 1.7028 1.0193 1.3637 10.7398 1.1952 0.9623 1.8767 4.8214 0.7662 3.9524 3.0322 6.9569 0.5347 3.7235 3.9952 1.5524 13.9765 1.2552 6.8502 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68 6 6 6 6 16 6 6 8 7 6 6 1 6 6 6 6 7 1 1 6 6 6 8 7 6 6 1 6 6 6 6 6 6 7 1 6 6 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 1 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 9976.7029 25249.1269 32407.9089 0.99998 0.00139 0.00644 -0.00134 0.99997 -0.00718 -0.00645 0.00717 0.99995 1 0.00868 0.00343 0.00267 0.18090 0.07148 0.05569 7.72 26.08 29.01 41.36 46.76 62.75 77.54 84.86 94.09 98.08 118.74 144.48 161.96 174.30 191.96 241.15 254.32 272.71 283.56 305.76 325.12 343.33 350.31 364.39 396.64 401.89 415.93 425.04 454.20 482.33 522.55 529.45 546.89 579.62 613.58 624.76 651.26 653.64 665.39 702.77 716.59 735.73 743.05 782.55 799.66 825.36 837.92 871.46 874.18 935.56 973.44 976.58 987.55 1043.91 1051.41 1124.22 1151.95 1178.66 1200.36 1215.29 1226.71 1236.34 1244.28 1257.40 1263.26 1290.55 1339.82 1353.08 1369.36 1381.54 1396.78 1427.73 1448.64 1486.45 1491.59 1514.71 1519.41 1523.51 1540.85 1553.67 1564.78 1574.94 1596.34 1603.62 1606.57 1607.54 1627.31 1629.99 1634.88 1646.08 1660.36 1662.11 1677.19 1680.50 1710.39 1722.41 1738.13 1763.84 1777.24 1788.46 1833.27 1839.78 1850.20 1866.21 1882.56 1887.72 1899.55 1915.24 1939.22 1940.64 1947.02 1956.30 1962.34 1965.78 2021.01 2026.46 2079.01 2088.01 2095.50 2102.97 2107.47 2135.14 2137.95 2161.83 2179.61 2186.57 2191.44 2211.13 2228.10 2231.15 2240.17 2245.77 2247.63 2260.92 2261.94 2275.45 2280.88 2283.03 2328.33 2329.68 2336.80 2338.96 2341.01 2355.87 2356.46 2362.80 2364.78 2365.97 2371.77 2373.31 2389.34 2397.10 2404.05 2416.22 2429.65 2473.32 2560.61 2565.82 2590.22 2628.14 2784.51 2787.29 4583.48 4601.23 4632.88 4658.05 4658.17 4659.67 4695.32 4702.47 4710.76 4710.94 4713.25 4726.47 4727.64 4731.74 4736.66 4768.91 4797.41 4802.92 4807.26 4809.22 4828.01 4832.96 4837.43 4839.16 4847.24 4870.68 4875.30 4887.82 4889.25 4898.74 4905.89 4959.79 5266.72 5325.71 5357.84 5573.69 0.640927 0.670593 0.671537 0.575197 -1731.609637 -1731.579972 -1731.579028 -1731.675368 3.231259D-04 MUNgauss RevisionA2.0 retrievium 10-Jan-2021 DUDE Cc1ccsc1C(=O)N2C[C@@H](C3(C2)CC[NH2+]CC3)C(=O)NC[C@@H](c4ccccc4)[NH+](C)C C39675922 RHF 6-31G(d) (6D,10F) C1 456.255898 |X|Y|Z| 114.278224 69.690895 31.207790 62.873482 26 6 7 16 22 3 1 |36.858105| |12.661775|36.858105| |7.413529|13.204043|36.858105| |5.101351|8.177107|14.208018|36.858105| |4.699324|7.391198|7.474369|11.053440|388.023441| |7.441836|14.067446|8.232808|7.686488|77.483411|36.858105| |6.068813|7.520563|5.078032|4.843128|47.894993|12.814242|36.858105| |6.052832|6.324608|4.385382|4.026267|35.607885|8.096479|15.902162|73.516695| |4.389129|5.205496|4.026400|4.087133|41.704447|7.744064|13.818715|15.194373|53.358707| |3.579475|3.885633|3.130504|3.137069|29.299694|5.034415|7.877446|12.795378|17.820121|36.858105| |2.966319|3.211498|2.719689|2.773391|25.223469|3.974984|5.229987|8.258681|11.002666|12.344686|36.858105| |2.981739|3.129006|2.639091|2.633794|23.016568|3.729539|4.775873|7.709583|9.135301|8.899820|17.500326|0.500000| |2.977014|3.392387|2.960821|3.134633|29.670494|4.308520|5.162428|7.478481|11.095822|7.788388|12.294123|0.248805|36.858105| |3.859113|4.606886|3.832049|4.006204|39.747383|6.284989|7.523596|9.529136|17.837036|7.953919|8.119126|0.201221|12.355286|36.858105| |2.683240|3.127189|2.832542|3.121352|30.467465|3.985777|4.543589|6.724136|8.732773|6.091867|7.380787|0.152297|12.319721|7.518950|36.858105| |2.512607|2.982002|2.837465|3.244721|31.068885|3.692041|3.813909|5.637342|6.572891|4.254464|4.830446|0.113168|7.436556|6.003692|12.494267|36.858105| |2.259791|2.602443|2.495391|2.780297|24.655438|3.080975|3.167328|4.802513|5.333669|3.603413|4.360313|0.108985|6.465334|5.061048|7.683426|12.641515|53.358707| |2.135995|2.463604|2.420429|2.725718|23.446652|2.857234|2.847667|4.352881|4.600380|3.074402|3.562149|0.091151|4.907450|4.233233|5.672210|9.161936|25.671196|0.500000| |2.070151|2.341023|2.233042|2.454451|21.414144|2.741888|2.878458|4.471634|4.821609|3.429352|4.249920|0.105893|5.821672|4.340919|7.056964|9.191331|25.659361|0.328118|0.500000| |2.424722|2.752345|2.591899|2.807391|24.368121|3.224612|3.342161|5.028297|5.714499|3.827902|4.850252|0.129468|7.448283|5.947442|6.477448|7.601652|17.230553|0.254728|0.255613|36.858105| |2.575427|2.862909|2.586099|2.723785|24.043968|3.411068|3.796557|5.748349|6.960367|4.998674|7.455739|0.201680|12.391049|7.405764|7.562995|6.487207|10.480033|0.157759|0.196527|12.497964|36.858105| |2.438471|2.594117|2.262526|2.317980|20.421185|3.091422|3.859951|6.496486|6.998552|7.379422|12.517575|0.253504|7.229112|5.022422|6.115596|4.193828|5.335285|0.090167|0.113787|4.092294|5.815889|36.858105| |2.173294|2.334843|2.088904|2.172735|19.002117|2.754173|3.276343|5.451362|5.745900|5.309670|7.916076|0.176997|6.465370|4.359437|6.280657|4.454062|5.879250|0.098218|0.133139|4.296480|5.865455|15.832698|73.516695| |2.356871|2.434548|2.110226|2.123406|18.212708|2.829878|3.559879|6.356652|5.982900|6.458794|7.872171|0.196858|4.974580|4.025737|4.378155|3.267413|4.171728|0.073248|0.088240|3.198634|4.217412|14.029899|15.102204|53.358707| |2.012439|2.063122|1.825290|1.840171|15.422157|2.342698|2.826748|5.101274|4.513946|4.377474|5.025160|0.131826|3.744528|3.111097|3.511898|2.778628|3.626593|0.064982|0.078286|2.723560|3.403361|7.751413|12.157136|17.989758|36.858105| |1.937461|1.984353|1.763977|1.780423|14.854816|2.242671|2.691090|4.974129|4.142838|3.923452|4.049490|0.103238|3.187675|2.759388|3.152681|2.541004|3.231652|0.058813|0.069236|2.362074|2.828159|5.487119|8.964634|10.585936|12.348196|36.858105| |1.947463|2.026549|1.812021|1.850258|15.631485|2.316561|2.769331|5.058722|4.295620|4.023446|4.117893|0.100719|3.335625|2.848896|3.456406|2.756442|3.438903|0.062412|0.074075|2.451764|2.904265|5.599836|9.597146|9.490129|8.877841|17.616758|0.500000| |2.077788|2.090360|1.834286|1.825021|15.098704|2.341769|2.853443|5.493422|4.237584|4.040607|3.817141|0.099154|2.982456|2.716615|2.892928|2.353746|2.955812|0.054239|0.061960|2.185790|2.595814|4.624192|7.107558|8.866147|7.477141|12.563442|0.247023|36.858105| |2.213085|2.239235|1.957908|1.950652|16.238023|2.523198|3.097325|6.113739|4.472484|4.196765|3.676106|0.092926|2.952954|2.764832|2.942114|2.397862|2.934642|0.054099|0.060818|2.140748|2.499838|4.170862|6.442498|7.185387|5.269591|7.574301|0.204761|13.715989|36.858105| |2.308732|2.284340|1.985281|1.946977|15.892964|2.521516|3.074808|6.320270|4.224265|3.802320|3.213939|0.083470|2.643431|2.581137|2.595973|2.167981|2.658131|0.049512|0.054402|1.957002|2.253081|3.412169|5.278879|5.627782|3.992051|5.018854|0.133312|7.906260|13.736046|36.858105| |2.243637|2.164299|1.879101|1.817998|14.546246|2.337491|2.816241|5.799258|3.837002|3.405205|2.954671|0.079671|2.427771|2.394405|2.321121|1.966190|2.457388|0.045968|0.050233|1.839060|2.118477|3.103108|4.795453|5.182507|3.739204|4.430021|0.110863|6.842568|7.935784|13.759085|36.858105| |2.103622|2.029212|1.769056|1.714871|13.707858|2.191034|2.629268|5.263429|3.684956|3.319587|3.025178|0.083470|2.442979|2.362235|2.295470|1.940649|2.468506|0.046031|0.050841|1.866540|2.174938|3.274754|5.047842|5.715036|4.324611|5.005342|0.116227|7.901642|6.874863|7.938032|13.729067|36.858105| |2.032656|1.999362|1.751074|1.718697|13.938783|2.194377|2.646559|5.149288|3.851126|3.577949|3.405552|0.093065|2.683720|2.503394|2.526318|2.101649|2.686770|0.049675|0.055989|2.025394|2.396498|3.931453|6.039384|7.380837|6.118637|7.518693|0.154907|13.663176|7.938169|6.874488|7.934925|13.763184|36.858105| |1.680161|1.711701|1.545273|1.560050|12.762673|1.900492|2.212612|4.073095|3.332682|2.986599|3.111034|0.081628|2.591617|2.276033|2.590146|2.177366|2.825096|0.052239|0.060954|2.055383|2.391282|3.985901|6.974703|6.818802|7.515116|12.436179|0.253559|7.649500|5.402258|4.059864|3.780946|4.350159|6.134992|53.358707| |1.652593|1.664823|1.499899|1.502473|12.170855|1.830884|2.127661|3.945221|3.173330|2.830388|2.935823|0.078991|2.436439|2.171883|2.383451|2.021814|2.645588|0.049120|0.056712|1.952219|2.271605|3.657464|6.258576|6.354430|6.816087|9.231415|0.182343|7.329735|4.997162|3.980614|3.929667|4.803028|6.998952|25.713929|0.500000| |1.559555|1.601250|1.461473|1.486530|12.134748|1.776263|2.033857|3.667140|3.095258|2.708378|2.941137|0.077488|2.529120|2.178350|2.554363|2.182913|2.893293|0.053622|0.063546|2.089821|2.408731|3.815289|7.166222|6.033564|6.512421|7.479254|0.188542|4.947764|3.916159|3.117004|2.930745|3.293166|4.277950|17.326998|0.259605|36.858105| |1.594577|1.625904|1.479003|1.496092|12.154702|1.794446|2.063830|3.829008|3.040368|2.654025|2.665812|0.069367|2.290451|2.056132|2.343167|2.006272|2.572211|0.048100|0.055146|1.845910|2.097424|3.240496|5.696744|5.233474|4.925067|7.593804|0.200938|6.388582|5.363359|4.149107|3.749381|4.051110|5.143100|17.282748|0.260669|7.775496|36.858105| |17.658461|8.820473|5.485306|4.244163|30.537182|6.962978|6.885606|13.284422|6.665802|4.099324|3.301948|0.093495|3.189865|4.135197|2.801782|2.549090|3.129811|0.059619|0.058937|2.492512|2.725680|2.680437|4.164679|3.572671|2.211113|2.116762|0.058582|2.297748|2.440025|2.561098|2.511613|2.358176|2.265369|2.472670|0.049831|1.671932|1.710928|0.500000| |17.558402|8.939847|6.555443|4.643481|29.615719|5.940142|5.059272|9.597735|5.103833|3.185781|2.641792|0.073052|2.623883|3.262757|2.427621|2.280490|2.787218|0.054071|0.052582|2.159496|2.281675|2.232699|3.562590|2.976179|1.894965|1.853461|0.051820|2.005388|2.160157|2.289833|2.227270|2.059477|1.965535|2.204106|0.044287|1.496823|1.553704|0.302679|0.500000| |17.560150|8.919908|6.783687|4.688668|29.231073|5.785474|4.787939|8.244778|5.151051|3.147903|2.723265|0.077421|2.765401|3.537494|2.473372|2.358176|2.951440|0.057421|0.055122|2.356654|2.470596|2.257642|3.612267|2.963014|1.876959|1.792386|0.049815|1.905092|1.999683|2.073791|2.038654|1.939225|1.880130|2.137586|0.043080|1.469576|1.486498|0.300144|0.302245|0.500000| |6.721165|8.591868|17.745786|8.941110|37.771480|5.733439|4.051531|6.544628|4.523563|2.698546|2.385601|0.065094|2.561886|3.204187|2.449019|2.465973|3.019286|0.060304|0.055656|2.309919|2.294453|2.022020|3.337710|2.594706|1.669927|1.617993|0.045938|1.685890|1.791699|1.829468|1.749676|1.650854|1.624238|1.949137|0.038786|1.356718|1.375331|0.136543|0.178514|0.190530|0.500000| |4.048103|5.659560|8.782534|17.785836|55.409145|5.405468|3.846944|5.875475|4.640221|2.720405|2.467691|0.065158|2.801172|3.422507|2.850578|3.055256|3.611651|0.073772|0.065248|2.634045|2.497301|2.108754|3.568021|2.630785|1.698226|1.648697|0.047708|1.678198|1.787873|1.779199|1.663045|1.573510|1.580581|1.986862|0.039020|1.400488|1.406685|0.095866|0.105977|0.107196|0.204289|0.500000| |3.261302|3.562682|2.943390|2.995906|28.066346|4.568529|6.743189|11.832054|12.392998|17.572804|8.666032|0.175425|6.293010|6.002621|5.948048|4.131684|4.629615|0.081385|0.091548|3.425259|4.261782|7.038733|9.429532|8.844217|4.569137|4.380050|0.130232|4.553936|5.023712|4.389389|3.702325|3.500819|3.803442|4.416552|0.083679|2.886970|2.933955|0.101438|0.083249|0.079165|0.070824|0.073055|0.500000| |3.754969|3.834182|3.029441|2.932427|25.940170|4.689275|7.296927|13.882233|12.334870|17.613479|8.676227|0.226319|5.724554|6.168248|4.550572|3.452128|4.150048|0.073910|0.081207|3.297378|4.210137|6.171195|7.996742|8.546993|4.335264|3.904055|0.106509|4.262186|4.380564|4.141438|3.846604|3.766415|3.951233|4.063527|0.080397|2.652110|2.645754|0.124933|0.093035|0.091479|0.073709|0.070616|0.303346|0.500000| |3.998791|4.529365|3.733947|3.733016|33.593473|5.651431|6.496840|8.805983|12.270830|6.626262|7.074465|0.210500|8.776477|17.492569|5.492967|4.725671|6.005524|0.105566|0.107043|5.615553|7.065257|4.557334|6.997258|5.177624|2.973914|2.599334|0.072913|2.580650|2.580899|2.443025|2.322659|2.322053|2.442371|2.954890|0.058340|2.081085|1.949450|0.121173|0.091859|0.105132|0.088658|0.088985|0.137658|0.162710|0.500000| |3.875647|4.932915|4.320553|4.777337|50.495543|6.833779|6.745662|8.486949|12.350787|5.768183|5.715467|0.143875|8.613817|17.698929|7.011778|6.716235|7.377280|0.130412|0.122561|6.099950|6.313308|4.058392|6.617208|4.540965|2.693093|2.443937|0.070736|2.403148|2.472854|2.330654|2.158236|2.110826|2.216867|2.801521|0.054476|1.986356|1.888585|0.109763|0.091164|0.099674|0.098196|0.112849|0.135071|0.131086|0.303217|0.500000| |2.874822|3.410384|3.056917|3.399204|34.848220|4.498224|5.251907|7.711060|9.963455|6.706015|6.674322|0.137388|8.752672|7.123713|17.588563|9.014647|7.631350|0.127141|0.143784|4.880390|5.501337|5.543782|9.510259|5.801492|3.418112|3.204176|0.099088|3.020130|3.186223|2.825190|2.472756|2.391429|2.600709|3.544804|0.066338|2.509109|2.401702|0.083205|0.072841|0.072082|0.072453|0.085196|0.199234|0.135122|0.141783|0.188980|0.500000| |2.369282|2.685906|2.450687|2.663771|24.752739|3.303215|3.781466|5.894658|6.863371|5.357247|6.840723|0.142692|8.795496|5.510582|17.617478|8.920063|9.392340|0.144390|0.206185|5.646834|6.733531|6.938262|14.673976|6.498777|3.936714|3.500987|0.109065|3.075180|3.071073|2.636647|2.345463|2.345765|2.637642|3.907746|0.072189|2.888469|2.568564|0.069042|0.060376|0.061023|0.059915|0.068569|0.152793|0.115672|0.123091|0.140432|0.303333|0.500000| |2.761720|3.387930|3.284604|3.885581|38.630228|4.250054|4.137383|5.930016|6.889718|4.119165|4.400605|0.106387|6.612503|6.488286|8.700541|17.640120|12.429861|0.224254|0.181031|6.963875|5.708326|3.662067|6.608225|4.026720|2.511881|2.319992|0.069110|2.200723|2.264732|2.088980|1.905729|1.866298|1.989785|2.718401|0.052001|1.979802|1.855613|0.076502|0.068999|0.072094|0.078034|0.101423|0.109083|0.094293|0.140712|0.234053|0.213847|0.173078|0.500000| |2.286008|2.694108|2.610085|3.007587|28.046061|3.268856|3.341994|5.088111|5.480597|3.671070|4.019758|0.095013|5.440478|4.586671|8.786361|17.628601|12.361064|0.223065|0.223816|5.581994|4.883802|3.721954|7.201698|4.071535|2.622150|2.456436|0.075093|2.262090|2.323281|2.095047|1.886254|1.852057|2.005128|2.904872|0.054660|2.154366|1.995257|0.063990|0.058608|0.059548|0.063679|0.080395|0.103281|0.084503|0.104372|0.139975|0.212527|0.217364|0.301802|0.500000| |2.650009|3.065951|2.922020|3.194198|27.565316|3.582158|3.559912|5.240581|5.933462|3.736235|4.427559|0.119966|6.648310|6.447329|5.720767|6.980063|12.436319|0.223944|0.181068|17.623362|8.721977|3.600053|6.451040|3.962568|2.473621|2.183150|0.062737|2.063381|2.045970|1.899774|1.790834|1.801784|1.926529|2.590171|0.050490|1.910562|1.727351|0.074651|0.064791|0.072143|0.071856|0.083018|0.091962|0.090378|0.173563|0.203536|0.128857|0.131703|0.210540|0.143583|0.500000| |2.178756|2.423843|2.308277|2.472594|20.626673|2.757329|2.838029|4.380776|4.674456|3.228180|4.035862|0.111720|5.444312|4.546085|4.872713|5.578170|12.355586|0.223219|0.223482|17.629041|8.771089|3.600790|6.846328|3.949692|2.543670|2.199574|0.062882|2.025317|1.963283|1.799690|1.707380|1.746932|1.896619|2.654201|0.051734|2.008874|1.749265|0.062103|0.054332|0.059530|0.058134|0.065313|0.081237|0.079669|0.125528|0.127896|0.107566|0.127012|0.143437|0.126450|0.301387|0.500000| |2.288561|2.501115|2.274584|2.387064|20.704239|2.931738|3.290041|5.163163|5.843261|4.526652|6.918039|0.185268|8.842607|5.464237|6.754830|5.665936|9.418881|0.144606|0.207185|8.899723|17.563911|6.497419|13.058151|6.207710|3.779955|3.048681|0.086943|2.705734|2.551512|2.259683|2.124568|2.209962|2.482531|3.528541|0.067997|2.671660|2.237173|0.067443|0.057208|0.060955|0.056706|0.061470|0.111815|0.107867|0.144712|0.132098|0.138355|0.195842|0.131683|0.127628|0.172947|0.215896|0.500000| |2.655579|2.883969|2.580667|2.653090|22.664627|3.349914|3.719334|5.697459|6.589476|4.734335|6.772081|0.216559|8.770830|6.926383|5.492569|4.874326|7.631937|0.127089|0.144077|8.995739|17.563703|5.184554|8.771523|5.478231|3.258365|2.685323|0.074851|2.510541|2.395894|2.192325|2.099647|2.174722|2.375321|3.114684|0.061340|2.289277|2.000357|0.078818|0.064714|0.071787|0.064170|0.067240|0.108786|0.117193|0.218063|0.160360|0.123012|0.138019|0.128171|0.107569|0.213150|0.212543|0.303602|0.500000| |2.558968|2.594234|2.208588|2.187586|18.629954|2.997870|3.875118|7.155906|6.359191|7.188204|7.555598|0.203931|4.693760|4.092103|3.999808|3.045221|3.858748|0.068511|0.079847|3.008058|3.916862|9.349233|10.858534|26.044391|9.077936|6.692685|0.161875|6.822102|5.628780|4.614724|4.367739|4.859432|6.106064|6.124679|0.121565|3.837753|3.590439|0.080718|0.065835|0.065238|0.055439|0.054833|0.192337|0.221081|0.109770|0.093151|0.111126|0.115032|0.078662|0.077020|0.077952|0.075679|0.112418|0.107423|0.500000| |1.940616|1.958744|1.733971|1.731233|14.260858|2.187627|2.612525|4.754510|4.084851|3.852658|4.364957|0.122225|3.321995|2.847029|3.036468|2.476217|3.290950|0.059623|0.070558|2.520225|3.120098|5.983960|9.434960|12.499830|17.561512|8.760648|0.173733|6.683018|4.630207|3.735335|3.711842|4.547196|6.549158|9.384669|0.201436|6.034667|4.539079|0.059448|0.050812|0.050689|0.044405|0.044440|0.107737|0.110475|0.077641|0.068753|0.081728|0.092087|0.063106|0.064696|0.064119|0.066360|0.095471|0.085598|0.220359|0.500000| |1.892389|1.961647|1.757929|1.790224|15.013948|2.229274|2.634576|4.650436|4.245549|3.952474|4.778724|0.124022|3.771644|3.030891|3.627996|2.899282|3.860380|0.068905|0.085367|2.861996|3.557248|7.639537|14.545618|12.756330|17.694658|8.748594|0.216856|5.476669|4.270901|3.338377|3.110211|3.491612|4.607174|9.220728|0.163659|7.237670|4.589011|0.057085|0.049418|0.049344|0.044709|0.046224|0.113729|0.104763|0.080047|0.073795|0.095349|0.117377|0.071475|0.076570|0.070816|0.075016|0.114263|0.092759|0.181460|0.301898|0.500000| |2.198007|2.271077|2.002530|2.023887|17.090550|2.594720|3.163449|6.118431|4.612928|4.261313|3.729829|0.091257|3.075144|2.844857|3.189881|2.582343|3.103954|0.057141|0.064507|2.218413|2.566982|4.255710|6.757101|6.858729|4.947154|7.025316|0.227421|8.894057|17.702562|8.933943|5.650674|4.951863|5.637683|6.923615|0.123777|3.880733|5.260161|0.066466|0.059606|0.054984|0.050611|0.051689|0.148945|0.116927|0.072215|0.071388|0.097981|0.093506|0.067220|0.070418|0.058728|0.056152|0.072829|0.067086|0.140794|0.115717|0.117446|0.500000| |2.372474|2.356548|2.055276|2.016631|16.400463|2.591717|3.121999|6.500410|4.164880|3.606121|2.986884|0.076949|2.532810|2.519436|2.529502|2.139139|2.593706|0.048609|0.052740|1.893686|2.146981|3.081573|4.838938|4.835376|3.370967|4.097657|0.114272|5.636507|8.923551|17.737290|8.916204|5.645186|4.954346|4.661749|0.092062|2.742278|3.595658|0.072402|0.066310|0.058675|0.052614|0.051211|0.116917|0.107076|0.065725|0.064122|0.077739|0.070551|0.057779|0.057821|0.051489|0.048232|0.059228|0.057784|0.108103|0.087098|0.081033|0.216081|0.500000| |2.250899|2.136874|1.859362|1.782004|14.025704|2.266179|2.684319|5.586719|3.562004|3.052626|2.638075|0.071816|2.218510|2.231187|2.119733|1.824929|2.285157|0.043053|0.046448|1.713912|1.950090|2.698782|4.216765|4.349717|3.106358|3.544723|0.090823|4.937745|5.645682|8.919860|17.737526|8.912633|5.647079|4.266873|0.090616|2.523837|3.153833|0.069872|0.062926|0.056869|0.048474|0.045329|0.090637|0.095928|0.060560|0.056449|0.062779|0.058883|0.049623|0.048685|0.046758|0.044323|0.053884|0.054004|0.100910|0.086401|0.073763|0.124294|0.214883|0.500000| |2.016731|1.920533|1.681404|1.619199|12.761606|2.043020|2.413139|4.804035|3.352850|2.945171|2.728878|0.076930|2.239459|2.185682|2.085544|1.789212|2.301308|0.043149|0.047315|1.754060|2.030126|2.905670|4.531477|4.932890|3.738254|4.083588|0.096148|5.632165|4.954324|5.646048|8.905513|17.734707|8.932137|5.094956|0.117435|2.962059|3.483373|0.062767|0.054949|0.052171|0.043928|0.041380|0.084043|0.093114|0.060541|0.054538|0.059793|0.058901|0.048052|0.047356|0.047213|0.045951|0.057194|0.057036|0.115464|0.113078|0.086186|0.107528|0.124109|0.214785|0.500000| |1.911113|1.877278|1.654908|1.625070|13.094465|2.048389|2.437706|4.655431|3.581849|3.280038|3.269105|0.091590|2.593051|2.393444|2.413404|2.026254|2.637322|0.048814|0.055281|2.005351|2.378364|3.831580|5.989629|7.166581|6.398148|6.907738|0.139357|8.824804|5.625461|4.949483|5.656950|8.978318|17.669265|8.559723|0.221911|4.562974|4.878420|0.058959|0.051067|0.049656|0.042813|0.041677|0.094007|0.099790|0.065687|0.058907|0.067695|0.070415|0.053124|0.053569|0.052687|0.052711|0.069252|0.066093|0.159292|0.218702|0.134868|0.123498|0.107492|0.124520|0.217515|0.500000| |1.576570|1.637016|1.500397|1.539556|12.675652|1.830428|2.089512|3.729336|3.207776|2.790464|3.053219|0.078618|2.672429|2.266598|2.777329|2.367513|3.119862|0.057650|0.069266|2.210226|2.532266|4.014305|7.890014|6.026153|6.113347|6.971609|0.205893|4.576201|3.838691|3.024393|2.764411|3.002411|3.790026|12.301611|0.181300|17.643600|6.878223|0.046707|0.041983|0.041173|0.038545|0.040380|0.083697|0.074181|0.059362|0.057708|0.075680|0.089219|0.058922|0.065638|0.055741|0.058769|0.078590|0.065646|0.103978|0.144922|0.203117|0.110828|0.075315|0.066529|0.074525|0.107754|0.500000| |1.439634|1.472804|1.353278|1.374924|11.103222|1.618874|1.831350|3.310065|2.747425|2.355560|2.521472|0.067055|2.214012|1.939352|2.242883|1.957281|2.605794|0.048834|0.057037|1.879270|2.127724|3.137716|5.864619|4.845533|4.814955|5.511345|0.142561|4.146786|3.415126|2.820768|2.690582|3.005629|3.753594|12.320187|0.219536|17.657203|7.427795|0.042673|0.038576|0.037821|0.035086|0.036153|0.069417|0.064469|0.051724|0.049626|0.061416|0.069577|0.049704|0.053999|0.048053|0.050543|0.064964|0.056517|0.088599|0.130523|0.143588|0.093773|0.069828|0.065400|0.076554|0.111582|0.299601|0.500000| |1.573220|1.610694|1.467304|1.488480|12.130710|1.784128|2.043724|3.662417|3.136916|2.750723|3.076177|0.082673|2.625193|2.240693|2.590094|2.212867|2.984104|0.055098|0.065776|2.189237|2.553212|4.045198|7.644905|6.413530|7.194039|6.688840|0.160547|4.583500|3.580033|2.913621|2.802550|3.210239|4.174764|12.215747|0.227002|17.688688|5.636061|0.046981|0.041697|0.041383|0.037858|0.038901|0.079551|0.075167|0.060099|0.056388|0.069450|0.081266|0.055682|0.059976|0.055228|0.058912|0.079772|0.068022|0.111893|0.200277|0.238592|0.096787|0.071124|0.067473|0.081667|0.129581|0.298808|0.300996|0.500000| |1.656610|1.677215|1.517642|1.525825|12.358686|1.844559|2.133408|4.022807|3.097329|2.710798|2.641346|0.068902|2.253005|2.059869|2.287779|1.955741|2.485250|0.046542|0.052711|1.793090|2.037737|3.125568|5.331676|5.117996|4.572947|7.078369|0.182512|7.413596|6.521914|5.085780|4.544405|4.816063|5.960982|12.244123|0.222888|5.628629|17.702624|0.049567|0.045086|0.042700|0.039233|0.039717|0.083847|0.076265|0.054327|0.052499|0.065992|0.068496|0.050748|0.053809|0.047031|0.046976|0.059545|0.054310|0.101262|0.118971|0.113121|0.167885|0.119366|0.103886|0.111498|0.146365|0.141687|0.148413|0.125972|0.500000| 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