Version2.0 2020-02-04T22:05:04Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 30-Sep-2019 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCc5cccs5 C39657584 RHF 6-31G(d) (6D,7F) Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCc5cccs5 C01[X(C27H32N3O5S1)] 198 C1 608 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCc1cccs1 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCc1cccs1 CC1=CC(=O)Oc2c(OCC(=O)N3C[C@@H](C(=O)NCCc4sccc4)C5(CC[NH2+]CC5)C3)cccc12 InChIKey=MEQLZGJPSAYJFQ-NRFANRHFSA-O InChI=1S/C27H31N3O5S/c1-18-14-24(32)35-25-20(18)5-2-6-22(25)34-16-23(31)30-15-21(27(17-30)8-11-28-12-9-27)26(33)29-10-7-19-4-3-13-36-19/h2-6,13-14,21,28H,7-12,15-17H2,1H3,(H,29,33)/p+1/t21-/m0/s1 InChI=1/C27H31N3O5S/c1-18-14-24(32)35-25-20(18)5-2-6-22(25)34-16-23(31)30-15-21(27(17-30)8-11-28-12-9-27)26(33)29-10-7-19-4-3-13-36-19/h2-6,13-14,21,28H,7-12,15-17H2,1H3,(H,29,33)/p+1/t21-/m0/s1/fC27H32N3O5S/h28-29H/q+1 Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCc5cccs5 C01[X(C27H32N3O5S1)] 198 C01 608 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCc1cccs1 O=C([C@@H]1CN(CC21CC[NH2]CC2)C(=O)COc1cccc2c1oc(=O)cc2C)NCCc1cccs1 CC1=CC(=O)Oc2c(OCC(=O)N3C[C@@H](C(=O)NCCc4sccc4)C5(CC[NH2]CC5)C3)cccc12 InChIKey=SQQUYGUWGXMXSD-NRFANRHFSA-N InChI=1S/C27H32N3O5S/c1-18-14-24(32)35-25-20(18)5-2-6-22(25)34-16-23(31)30-15-21(27(17-30)8-11-28-12-9-27)26(33)29-10-7-19-4-3-13-36-19/h2-6,13-14,21H,7-12,15-17,28H2,1H3,(H,29,33)/t21-/m0/s1 InChI=1/C27H32N3O5S/c1-18-14-24(32)35-25-20(18)5-2-6-22(25)34-16-23(31)30-15-21(27(17-30)8-11-28-12-9-27)26(33)29-10-7-19-4-3-13-36-19/h2-6,13-14,21H,7-12,15-17,28H2,1H3,(H,29,33)/t21-/m0/s1/f/h29H 4153.7403336279 -1976.0843435 1-A 22819.4793 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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| 9.1328 13.8888 19.4136 21.1444 27.6677 42.0841 51.0389 56.6537 58.4413 70.7216 88.0174 91.0662 108.4448 120.7863 126.1059 150.1826 154.2935 175.2309 186.7232 190.2251 219.4871 231.1800 245.5346 250.5748 265.9730 269.2813 295.2468 300.1616 318.0951 328.5842 346.3932 350.1510 363.1254 378.8736 396.2484 418.2567 439.5078 454.6098 468.9835 472.3592 487.2580 504.1089 512.4854 551.2615 551.9615 568.3460 574.6677 608.6193 620.6482 626.7098 643.2507 656.8229 662.0227 674.0597 699.7615 702.4446 722.7893 748.5845 764.2000 787.8474 799.4319 804.0434 808.0712 811.2279 827.5477 831.4747 851.0021 855.9668 874.6859 886.5200 892.1366 904.2964 924.9414 928.0283 934.4356 944.5213 969.1384 973.5463 979.5897 998.1689 1015.5654 1031.9601 1046.4836 1051.8560 1056.3804 1059.9643 1081.0382 1085.8324 1105.3900 1110.4605 1115.1345 1119.3925 1125.3820 1127.2312 1136.8199 1141.4145 1155.9351 1169.6614 1172.4821 1178.6731 1180.4928 1196.3784 1214.4802 1226.3779 1236.4858 1242.5718 1268.9891 1285.5850 1288.1056 1318.8668 1322.9904 1327.4032 1341.5711 1344.8592 1349.0866 1369.0722 1375.4587 1379.4262 1395.3695 1404.7712 1408.3776 1409.9613 1431.4640 1441.7188 1442.3854 1446.4568 1449.9675 1466.4140 1468.4391 1502.5743 1514.9456 1517.7896 1518.8306 1529.9257 1541.7062 1546.9665 1553.3386 1554.8316 1564.6818 1568.5748 1578.7494 1583.0154 1623.0582 1624.8648 1629.0851 1630.6197 1633.1235 1636.2828 1640.9514 1641.2392 1643.3715 1647.7892 1651.1330 1652.8194 1661.5035 1667.5656 1673.4463 1751.1816 1768.9837 1779.0059 1810.1720 1827.1547 1839.6387 1912.3010 1935.2114 1969.1837 3202.7191 3210.8424 3214.1814 3218.0735 3248.7146 3248.8895 3259.6840 3269.0854 3270.4037 3278.1296 3278.9328 3284.7874 3302.6426 3305.2527 3315.9434 3318.1394 3329.1140 3330.7699 3336.6081 3345.1746 3363.6266 3385.0700 3387.9444 3396.1548 3404.0248 3405.5493 3414.4223 3418.7915 3445.8482 3669.3173 3733.7557 3833.0609 5.6371 7.2269 6.3849 5.2105 4.8899 5.6533 4.6934 5.0121 4.5756 6.3758 5.4403 5.6630 5.0897 3.5180 5.2921 5.0135 3.7252 5.3276 2.9658 2.2400 4.6062 1.4990 4.5910 5.2162 2.7160 5.5614 3.5795 2.8334 2.9652 2.8785 3.2325 4.1296 5.0784 3.0357 2.4158 2.7319 5.1403 5.3842 7.5445 2.7845 2.7354 2.7687 4.1686 4.4957 6.1576 2.6499 5.6098 3.5749 3.3354 3.8324 3.6965 4.7371 4.4704 6.5361 1.8846 1.5880 3.7816 3.6417 2.7983 6.0486 3.7945 4.0726 3.0366 1.2771 2.8749 4.2526 3.3580 2.2413 1.6541 3.4144 1.8443 3.5019 4.1546 5.6025 1.5330 2.6750 1.4008 1.5225 2.4335 5.5548 2.3738 1.4018 2.0300 1.3555 5.1908 2.4044 2.1109 1.8587 2.3308 1.3296 1.9297 3.9574 2.1939 1.7625 2.2486 2.1092 1.9477 1.5630 2.5055 4.4073 2.2843 1.8609 1.1651 1.4486 2.4720 2.1399 2.9126 1.6880 4.1499 2.0444 1.7737 1.8089 1.3893 1.3537 1.6434 2.2678 1.8433 2.6811 1.5000 2.0392 1.4186 1.7342 1.4937 1.4361 1.7448 1.2463 1.2450 1.1215 1.3478 1.4511 1.3842 2.2870 1.9279 1.3936 1.4056 1.4368 1.3274 1.2857 1.4573 1.3335 1.5345 1.4261 2.5315 1.0440 1.5146 1.1280 1.1954 1.9359 1.0997 1.4137 1.0961 2.6498 2.4719 1.0988 1.0992 1.0996 1.1740 1.9031 5.5263 5.4904 6.9973 1.0768 7.6702 7.3828 10.4694 11.4618 1.0748 1.0743 1.0658 1.0383 1.0726 1.0635 1.0691 1.0921 1.0733 1.1022 1.0609 1.0633 1.0880 1.0909 1.1025 1.1087 1.0929 1.1049 1.1113 1.1098 1.0965 1.0924 1.0895 1.0962 1.0936 1.0943 1.0966 1.0946 1.0997 1.0560 1.0959 1.0812 0.0003 0.0008 0.0014 0.0014 0.0022 0.0059 0.0072 0.0095 0.0092 0.0188 0.0248 0.0277 0.0353 0.0302 0.0496 0.0666 0.0523 0.0964 0.0609 0.0478 0.1307 0.0472 0.1631 0.1930 0.1132 0.2376 0.1838 0.1504 0.1768 0.1831 0.2285 0.2983 0.3945 0.2567 0.2235 0.2816 0.5850 0.6556 0.9777 0.3660 0.3826 0.4145 0.6451 0.8049 1.1053 0.5043 1.0915 0.7802 0.7570 0.8868 0.9012 1.2041 1.1544 1.7497 0.5437 0.4617 1.1640 1.2024 0.9629 2.2120 1.4288 1.5512 1.1682 0.4952 1.1600 1.7322 1.4328 0.9675 0.7456 1.5810 0.8649 1.6872 2.0942 2.8428 0.7887 1.4060 0.7752 0.8502 1.3758 3.2608 1.4425 0.8795 1.3098 0.8836 3.4129 1.5916 1.4534 1.2911 1.6780 0.9660 1.4138 2.9216 1.6370 1.3195 1.7122 1.6191 1.5334 1.2599 2.0294 3.6075 1.8756 1.5693 1.0125 1.2837 2.2268 1.9466 2.7634 1.6438 4.0568 2.0952 1.8291 1.8779 1.4732 1.4425 1.7623 2.5044 2.0546 3.0059 1.7208 2.3710 1.6578 2.0313 1.8034 1.7587 2.1387 1.5363 1.5422 1.4209 1.7123 1.9303 1.8717 3.1041 2.6204 1.9219 1.9684 2.0258 1.8870 1.8312 2.1021 1.9332 2.2534 2.1056 3.9291 1.6239 2.3683 1.7671 1.8785 3.0538 1.7446 2.2437 1.7441 4.2390 3.9705 1.7686 1.7878 1.8016 1.9371 3.4385 10.1891 10.2379 13.5089 2.1180 15.2941 15.9068 23.1010 26.1864 6.4958 6.5253 6.4875 6.3355 6.6698 6.6141 6.6931 6.8762 6.7635 6.9788 6.7203 6.7598 6.9919 7.0217 7.1421 7.1923 7.1368 7.2223 7.2892 7.3171 7.3094 7.3752 7.3681 7.4491 7.4659 7.4774 7.5324 7.5376 7.6930 8.3768 9.0017 9.3597 3.1755 0.7962 0.5471 1.3280 6.8061 4.2290 7.5554 7.6683 1.1524 0.7455 3.7957 3.4804 3.4905 4.2736 0.6180 1.3992 5.9106 12.7663 0.3739 2.2335 1.7067 0.8164 4.8193 3.0898 0.3492 1.0930 16.0196 0.9633 6.2978 1.1006 7.5455 8.1607 2.0425 12.6969 3.1397 9.5039 9.0947 8.7546 2.4395 4.7396 3.4006 2.9443 1.3619 9.0749 4.2963 15.1454 4.7029 0.9560 1.3460 6.7694 10.5421 12.5866 7.6671 2.8438 37.1763 89.4620 9.6451 3.8806 11.6783 4.5183 1.1448 6.0265 3.7049 70.6521 37.3145 20.5165 15.6370 3.1716 9.9882 11.6469 19.5351 1.8456 12.8997 7.6329 10.0952 11.3466 6.7351 55.8552 0.7331 45.5703 8.0213 1.0940 13.5839 0.4006 20.6922 0.5162 11.0869 15.0536 7.7574 0.8643 5.8862 4.3829 31.1973 9.0435 6.0381 9.2040 2.6232 2.4787 14.0697 57.2907 5.2101 23.0856 0.7487 1.0793 5.7948 5.4043 10.2399 5.3701 101.6321 2.8203 14.1530 39.2656 44.3692 13.9575 47.3473 80.9809 55.2627 131.1589 22.1926 26.3766 27.6420 84.4714 50.6126 44.4136 61.9152 11.7605 8.0099 1.7622 46.5338 11.8493 7.4323 115.1096 0.2522 3.0053 1.7365 41.0684 15.9266 30.2438 3.3110 11.3332 98.0810 25.0847 234.6119 10.1104 47.6401 19.2502 11.6251 110.9621 19.4637 1.8888 18.6255 11.2355 37.5190 2.1028 11.7621 6.3963 36.5222 372.4484 2.1022 120.6771 56.8329 96.7614 54.2520 298.3266 403.6053 1144.7281 3.4317 30.3106 30.6248 9.0551 16.8219 15.6693 15.7713 19.2427 19.0770 10.4480 8.5796 5.3123 3.3830 1.6767 14.2054 13.4674 2.8131 15.6264 6.4043 5.0703 8.5017 10.2555 4.0784 4.9525 6.2214 7.8115 5.9158 0.3043 2.1998 67.1939 74.5268 298.8597 3.2362 1.8081 3.0414 3.5073 1.8255 1.6934 0.4099 0.2261 0.7991 1.0417 1.4158 1.1250 2.1752 0.3045 0.3262 0.5929 1.0037 0.4163 0.7124 0.7384 0.5994 0.9689 2.9146 0.8533 0.7985 0.8825 0.9954 0.8751 0.6045 0.9180 0.3128 0.6896 1.6041 0.7246 0.3692 0.9256 3.2307 0.6572 6.1082 2.3128 2.8912 0.3943 5.0480 2.7637 3.9207 3.5513 4.4388 0.5688 2.8410 4.2826 2.2676 1.6065 7.3287 6.1939 1.6902 6.2897 1.8840 7.1494 0.6873 1.1689 0.7971 9.8141 4.4134 2.6441 3.7851 4.8232 2.8534 6.5587 3.4651 5.4425 0.4348 5.7849 3.8613 2.2792 0.7295 2.4636 2.2494 3.1691 2.7702 5.0319 3.2557 0.9403 6.9999 2.9635 0.9501 3.5842 1.6890 3.5671 9.4432 0.5640 3.1811 18.3120 1.9913 13.5367 4.3267 5.1509 5.2498 1.9111 7.2402 3.9376 3.2539 9.0313 12.7348 3.0364 5.6452 5.1865 2.7496 7.3538 3.8178 3.1161 10.3206 4.3195 5.1986 4.9394 2.0642 2.0477 3.9029 57.8865 4.9245 6.5602 5.1858 4.6627 12.3997 17.5890 21.8964 12.8825 8.9575 14.2081 2.5409 0.7281 1.2486 39.7051 4.9574 1.7807 1.6488 3.6999 10.9041 2.5283 1.8795 12.2730 2.2479 0.9009 6.6615 18.6646 38.4383 34.8575 15.2515 21.8477 7.2410 32.5120 6.5061 99.2016 3.0937 2.2936 13.3534 4.5433 10.4179 2.4116 13.7616 36.1978 95.3660 5.4413 89.1609 7.2375 9.5610 114.3955 10.6815 77.3328 76.7533 140.3801 52.5440 47.5752 64.4892 31.1858 86.9418 78.1952 91.3009 86.3642 21.9017 84.1753 69.8636 16.0528 56.3158 44.4490 53.4925 30.7884 51.5504 66.9711 64.5997 79.2963 88.8785 133.0183 179.2096 92.1936 169.3198 71.4798 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68 6 6 6 6 8 8 6 6 6 6 6 6 8 6 6 8 7 6 6 1 6 6 6 6 7 1 1 6 6 6 8 7 6 6 6 6 6 6 16 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 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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 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 1.00783 15111.7544 28622.6560 39571.9723 0.99988 0.01535 -0.00129 -0.01534 0.99982 0.01115 0.00146 -0.01113 0.99994 1 0.00573 0.00303 0.00219 0.11943 0.06305 0.04561 13.14 19.98 27.93 30.42 39.81 60.55 73.43 81.51 84.08 101.75 126.64 131.02 156.03 173.78 181.44 216.08 221.99 252.12 268.65 273.69 315.79 332.62 353.27 360.52 382.68 387.44 424.79 431.87 457.67 472.76 498.38 503.79 522.46 545.11 570.11 601.78 632.35 654.08 674.76 679.62 701.06 725.30 737.35 793.14 794.15 817.72 826.82 875.67 892.97 901.70 925.49 945.02 952.50 969.82 1006.80 1010.66 1039.93 1077.05 1099.51 1133.54 1150.20 1156.84 1162.63 1167.18 1190.66 1196.31 1224.40 1231.55 1258.48 1275.50 1283.59 1301.08 1330.78 1335.23 1344.44 1358.96 1394.37 1400.72 1409.41 1436.14 1461.17 1484.76 1505.66 1513.39 1519.90 1525.05 1555.37 1562.27 1590.41 1597.71 1604.43 1610.56 1619.17 1621.83 1635.63 1642.24 1663.13 1682.88 1686.94 1695.85 1698.47 1721.32 1747.37 1764.48 1779.03 1787.78 1825.79 1849.67 1853.30 1897.56 1903.49 1909.84 1930.22 1934.95 1941.03 1969.79 1978.98 1984.69 2007.63 2021.15 2026.34 2028.62 2059.56 2074.31 2075.27 2081.13 2086.18 2109.84 2112.76 2161.87 2179.67 2183.76 2185.26 2201.22 2218.17 2225.74 2234.91 2237.06 2251.23 2256.83 2271.47 2277.61 2335.22 2337.82 2343.89 2346.10 2349.70 2354.25 2360.96 2361.38 2364.45 2370.80 2375.61 2378.04 2390.53 2399.25 2407.72 2519.56 2545.17 2559.59 2604.43 2628.87 2646.83 2751.37 2784.34 2833.22 4608.00 4619.69 4624.49 4630.09 4674.18 4674.43 4689.96 4703.48 4705.38 4716.50 4717.65 4726.08 4751.77 4755.52 4770.90 4774.06 4789.85 4792.23 4800.63 4812.96 4839.51 4870.36 4874.50 4886.31 4897.63 4899.83 4912.59 4918.88 4957.81 5279.33 5372.04 5514.92 0.612627 0.643356 0.644300 0.545274 -1975.471716 -1975.440987 -1975.440043 -1975.539070 3.321382D-04 MUNgauss RevisionA2.0 retrievium 04-Feb-2020 DUDE Cc1cc(=O)oc2c1cccc2OCC(=O)N3C[C@H](C4(C3)CC[NH2+]CC4)C(=O)NCCc5cccs5 C39657584 RHF 6-31G(d) (6D,10F) C1 510.206268 |X|Y|Z| 85.219839 36.414963 119.293360 71.803500 32 6 7 8 16 26 3 2 1 |36.858105| |12.668354|36.858105| |7.685528|14.245315|36.858105| |4.967966|7.794224|13.094955|36.858105| |3.942290|5.368792|8.090431|15.950377|73.516695| |4.451306|6.862506|7.984666|14.184505|15.573102|73.516695| |4.991918|7.815207|6.931915|8.027412|9.866564|24.972244|36.858105| |7.407661|12.981975|7.890731|6.762708|8.448050|14.148927|13.754298|36.858105| |6.339374|7.522926|5.126057|4.522072|6.269067|9.279695|7.964394|13.621406|36.858105| |4.349609|5.043957|3.954467|3.812975|5.521862|8.247390|6.924333|7.922296|13.855887|36.858105| |3.653916|4.479802|3.816805|4.005526|5.873649|9.404726|7.981054|6.835250|7.926138|13.679650|36.858105| |3.812637|5.093026|4.600674|5.285098|7.505812|14.467779|13.666926|7.850800|6.843068|7.934088|13.828022|36.858105| |3.097043|3.988032|3.912127|4.816461|7.414217|12.937829|8.126099|5.246758|4.603779|5.190301|7.885299|14.041266|73.516695| |2.618463|3.202815|3.133919|3.704749|5.980188|8.831177|5.379321|4.021209|3.784199|4.423952|6.445803|7.972764|24.014350|36.858105| |2.275724|2.741008|2.789575|3.366076|5.751758|7.597319|4.167499|3.231555|2.982640|3.309304|4.332835|5.250506|14.502046|12.498085|36.858105| |2.052288|2.418610|2.446906|2.879457|4.963967|6.265765|3.484189|2.812964|2.656398|2.966087|3.785759|4.304832|10.780112|8.062375|15.843587|73.516695| |2.249658|2.720890|2.863214|3.555026|6.331761|7.774337|3.958357|3.090930|2.769786|2.945086|3.663610|4.534138|11.408210|7.724114|14.063464|15.095532|53.358707| |2.516544|3.115498|3.384077|4.397511|7.995003|9.567669|4.514284|3.467375|2.982136|3.051191|3.692372|4.761845|11.052941|6.381994|7.549350|9.415696|17.807848|36.858105| |2.462240|3.042914|3.467836|4.689846|9.454372|9.392109|4.090126|3.222909|2.716717|2.695684|3.147323|4.017411|8.850914|4.600447|5.472649|7.840859|10.855185|12.221978|36.858105| |2.765282|3.518889|4.149118|6.070854|12.776148|12.163146|4.803391|3.686998|2.999162|2.912731|3.381691|4.465653|9.596893|4.530503|4.993936|7.277192|8.600789|8.790644|17.640176|0.500000| |2.132560|2.562342|2.834354|3.613204|7.052628|7.232978|3.389758|2.739319|2.391968|2.428399|2.850271|3.498915|7.908847|4.312107|5.769404|9.089156|11.078189|7.699242|12.147621|0.242858|36.858105| |1.999986|2.372454|2.536655|3.115850|5.786483|6.413427|3.202994|2.602636|2.341249|2.446987|2.926463|3.495873|8.126872|5.015052|7.855709|12.331859|17.943746|8.205537|7.876821|0.163561|12.335490|36.858105| |2.224582|2.688398|2.954019|3.763670|7.169085|7.689413|3.626955|2.902822|2.529636|2.575260|3.045449|3.771116|8.632836|4.367912|5.602085|9.450001|8.624485|5.708154|7.589859|0.215476|12.319166|7.477122|36.858105| |1.930916|2.264273|2.431731|2.935223|5.491752|5.842787|2.923256|2.437398|2.195511|2.264675|2.641779|3.098872|6.830414|3.651791|4.678432|8.943179|6.618808|4.128270|4.879064|0.133355|7.418725|6.058115|12.521826|36.858105| |1.748778|2.017736|2.188826|2.602586|4.998306|4.965391|2.471859|2.118124|1.913001|1.947080|2.214012|2.550373|5.386223|2.925988|3.620541|6.748876|5.379505|3.548964|4.340658|0.115461|6.450419|5.139988|7.709078|12.627692|53.358707| |1.619335|1.845585|1.979578|2.306552|4.372206|4.386606|2.230372|1.938510|1.774600|1.815642|2.051243|2.317085|4.825730|2.657692|3.241805|6.214759|4.664430|3.048750|3.554948|0.095002|4.914850|4.319271|5.684705|9.155141|25.693113|0.500000| |1.783360|2.055273|2.256160|2.683600|5.240937|5.004995|2.459565|2.124994|1.903586|1.912345|2.148401|2.481414|5.132724|2.718710|3.240257|5.885349|4.813883|3.333144|4.202006|0.116190|5.758087|4.362842|7.041749|9.206452|25.681264|0.328341|0.500000| |1.696121|1.953772|2.128431|2.536886|4.929542|4.806653|2.379732|2.042218|1.843316|1.873234|2.125713|2.447931|5.165861|2.891093|3.640488|6.587527|5.790850|3.863644|4.796309|0.118116|7.494059|6.077330|6.532091|7.564498|17.194236|0.254441|0.255882|36.858105| |1.887082|2.209782|2.455671|3.019753|6.040787|5.694626|2.718900|2.296134|2.030338|2.039950|2.321826|2.743964|5.829963|3.209140|4.022449|6.773685|6.968206|5.046105|7.241900|0.164148|12.385125|7.431078|7.633572|6.457910|10.417160|0.157258|0.194787|12.498076|36.858105| |2.306352|2.774126|3.208210|4.144920|8.777107|7.514648|3.369117|2.817844|2.399549|2.339878|2.629809|3.206641|6.539440|3.506586|3.959127|5.968449|7.268250|7.578550|12.507462|0.247090|7.316507|5.605291|5.033410|3.765803|5.016984|0.086225|0.101830|4.303204|6.546434|36.858105| |2.035188|2.387454|2.688112|3.302246|6.704085|6.031317|2.850064|2.438061|2.133136|2.106873|2.357277|2.786755|5.663896|3.182524|3.668617|5.671952|6.733791|6.289154|8.007953|0.163549|6.363011|5.544973|4.306777|3.472366|4.802306|0.084136|0.095429|4.372967|6.479759|15.749206|73.516695| |2.500279|3.011130|3.629914|4.716101|10.858242|7.801894|3.408631|2.929934|2.448054|2.321226|2.540738|3.084113|5.977581|3.092512|3.294775|5.045929|5.577596|5.579786|7.871460|0.213942|5.201300|4.104967|4.198382|3.232347|4.329483|0.075776|0.090968|3.525372|4.892841|14.255249|15.068250|53.358707| |2.288048|2.654025|3.150129|3.772587|8.278943|6.098240|2.814934|2.528955|2.160814|2.039977|2.183000|2.558261|4.821242|2.552503|2.681074|4.206401|4.385856|4.096520|5.013009|0.134752|3.853429|3.262087|3.220990|2.646439|3.645527|0.065515|0.076835|2.987903|3.892240|7.788230|12.097649|17.829580|36.858105| |2.007196|2.280023|2.668385|3.111897|6.738050|5.069367|2.390125|2.172405|1.886871|1.792776|1.911091|2.204677|4.172722|2.221175|2.372067|3.827873|3.812628|3.335145|4.146155|0.111732|3.541705|2.963339|3.022101|2.577241|3.703561|0.067001|0.079555|3.064507|3.896044|5.876985|10.089111|10.433364|12.417706|36.858105| |1.838174|2.036588|2.342803|2.619081|5.460736|4.264490|2.071078|1.926652|1.699883|1.613192|1.696444|1.917753|3.571210|1.921534|2.023977|3.301445|3.179228|2.712514|3.161727|0.085555|2.787030|2.442251|2.441070|2.148153|3.085506|0.057118|0.065842|2.523985|3.033850|4.139161|7.462004|6.790496|7.538951|12.663760|36.858105| |1.652595|1.812943|2.042547|2.256714|4.572459|3.755800|1.860269|1.736118|1.554492|1.489371|1.566545|1.750013|3.266774|1.788296|1.892286|3.111505|2.961306|2.475827|2.797460|0.074161|2.534545|2.290635|2.206714|1.981481|2.864870|0.053682|0.060370|2.373095|2.784456|3.582726|6.833504|5.434010|5.485134|7.434697|14.141216|36.858105| |1.556148|1.679137|1.874924|2.022498|4.031487|3.351328|1.684750|1.596952|1.442351|1.377737|1.433757|1.582727|2.917715|1.597371|1.668908|2.760899|2.563925|2.117724|2.336774|0.062872|2.134677|1.958103|1.903470|1.730120|2.483774|0.047081|0.052338|2.017933|2.304530|2.860349|5.340784|4.323805|4.132808|5.027893|8.183344|13.255977|36.858105| |1.629444|1.745839|1.963353|2.090527|4.182245|3.403598|1.708607|1.636092|1.472014|1.392683|1.437488|1.586160|2.893050|1.565970|1.617889|2.672639|2.463371|2.044035|2.260543|0.062070|2.045463|1.859821|1.857152|1.680813|2.392837|0.045333|0.050804|1.908358|2.175969|2.722217|4.906397|4.242170|4.040531|4.808563|7.657303|8.235827|14.182452|36.858105| |1.869653|2.030365|2.342632|2.526254|5.214887|4.011479|1.969818|1.876842|1.659010|1.554129|1.606919|1.798427|3.277478|1.744302|1.798494|2.946246|2.755424|2.330470|2.651979|0.074228|2.343456|2.072209|2.135632|1.894992|2.684171|0.050212|0.057635|2.123798|2.477520|3.245557|5.614183|5.382028|5.382949|6.727312|10.956456|7.479157|7.472109|11.029253|388.023441| |17.620443|8.897930|7.363749|4.714081|6.985529|7.088957|4.161215|5.483575|4.681681|3.501150|3.069682|3.253099|4.896000|2.358469|2.099631|3.383728|2.866159|2.367098|2.365214|0.073749|2.049448|1.902310|2.126090|1.851603|2.313265|0.043731|0.048488|1.653180|1.841857|2.261301|3.551784|3.397193|2.323767|2.052441|1.895473|1.694512|1.606062|1.699481|13.956650|0.500000| |17.560531|8.891070|5.966605|4.269256|6.167324|7.104627|4.588665|6.658880|6.399359|4.438853|3.631535|3.664581|5.290450|2.517735|2.189338|3.558630|2.901317|2.331549|2.286349|0.071097|2.024459|1.905989|2.145250|1.888808|2.319702|0.044102|0.048273|1.635975|1.796521|2.119546|3.348688|3.083663|2.070115|1.846098|1.693391|1.531253|1.444660|1.508341|12.218998|0.301184|0.500000| |17.559896|8.891440|5.977656|4.278222|6.190878|7.098204|4.578646|6.645247|6.399055|4.435870|3.623853|3.654947|5.266010|2.571163|2.214131|3.543069|2.974805|2.441982|2.338501|0.071578|2.025372|1.931121|2.081020|1.816461|2.246040|0.042582|0.046426|1.615115|1.794418|2.209492|3.506830|3.233458|2.199206|1.919667|1.774254|1.609585|1.522166|1.588512|12.809843|0.301265|0.301854|0.500000| |6.992827|8.998707|17.768541|8.883379|13.021111|10.186848|4.990430|5.578589|4.109524|3.276436|3.145956|3.657802|5.755173|2.688187|2.456466|3.885315|3.470752|2.994071|3.144459|0.102785|2.604378|2.316148|2.689208|2.249511|2.815199|0.052173|0.059761|2.019856|2.322797|3.025983|4.553602|4.791668|3.172088|2.723714|2.425772|2.095995|1.942305|2.065141|17.736459|0.222391|0.152030|0.152507|0.500000| |7.152362|6.868076|4.653944|3.904428|5.580111|7.473480|5.656215|8.874248|17.761575|8.977094|5.648007|4.939939|6.499917|3.130757|2.555539|4.112720|3.269635|2.579203|2.387396|0.072618|2.121244|2.072989|2.230816|1.965784|2.366200|0.045080|0.048256|1.678294|1.836352|2.157452|3.443353|3.025206|2.001217|1.762877|1.608126|1.475148|1.381123|1.416513|11.295764|0.141659|0.215107|0.215941|0.108993|0.500000| |3.798159|4.093144|3.293164|3.147616|4.704610|6.538154|4.980553|5.637747|8.957851|17.741821|8.922226|5.656394|7.452602|3.815271|2.941426|4.804118|3.556192|2.659791|2.362400|0.069841|2.167154|2.207426|2.287452|2.056276|2.429292|0.046665|0.048594|1.719166|1.849290|2.081744|3.381997|2.803567|1.837679|1.631848|1.483230|1.379803|1.284324|1.296966|10.196102|0.086801|0.110207|0.110202|0.078472|0.216448|0.500000| |3.041827|3.577006|3.156199|3.343122|5.100961|7.582709|5.661900|4.934804|5.650369|8.902848|17.746792|8.951154|12.622516|6.875500|4.535909|7.279944|4.980248|3.504883|2.954258|0.085920|2.763150|2.926867|2.945217|2.623860|2.981443|0.056894|0.058371|2.103348|2.260101|2.471369|4.010059|3.193704|2.030780|1.796867|1.601841|1.492421|1.366920|1.362389|10.729787|0.072810|0.084689|0.084469|0.074485|0.124441|0.215714|0.500000| |2.658969|3.233068|3.145056|3.661904|5.894003|8.517213|5.229778|4.035885|3.825792|4.428584|6.142117|7.209104|16.441329|17.578578|8.728216|10.714332|9.539111|6.557670|4.429730|0.118698|3.935032|4.587431|3.763158|3.153065|3.584715|0.066638|0.068553|2.672157|3.012700|3.541970|5.781084|4.277811|2.628980|2.247664|1.959262|1.831144|1.638518|1.603641|12.645120|0.066465|0.069946|0.073922|0.075116|0.088466|0.106698|0.176458|0.500000| |2.460049|2.927177|2.802073|3.188288|5.144907|7.302700|4.625640|3.679532|3.653543|4.485606|6.607404|6.844719|16.393128|17.656148|9.045118|13.857762|7.818157|4.724918|3.698187|0.101918|3.625064|4.205979|3.781933|3.360973|3.683359|0.069721|0.069708|2.633905|2.822632|2.940070|4.839017|3.588255|2.230771|1.976971|1.734284|1.625848|1.465647|1.438472|11.295892|0.061372|0.066873|0.067445|0.067494|0.084987|0.111571|0.227930|0.298954|0.500000| |2.894155|3.701411|3.977293|5.281642|8.987540|12.541803|5.889170|4.262703|3.565691|3.629037|4.479668|6.172065|14.110617|7.416160|7.070808|8.755229|12.276424|17.739092|8.686989|0.228180|5.792603|5.859128|5.011326|3.694399|4.271151|0.076034|0.083400|3.275152|4.085002|6.068812|8.794476|7.012030|3.862052|3.102128|2.567709|2.326652|2.022734|1.981016|16.144892|0.074356|0.073705|0.078111|0.094458|0.083613|0.085514|0.113777|0.222839|0.145164|0.500000| |2.351002|2.840700|3.068163|3.821479|7.016157|7.826575|3.831731|3.098640|2.718922|2.771955|3.258133|3.980925|8.551268|5.204559|5.917584|7.943057|12.505034|17.609468|8.728039|0.178540|6.129538|6.946576|4.490266|3.498848|4.300488|0.076763|0.082608|3.560453|4.603287|7.634527|12.765086|7.533762|4.304228|3.433598|2.832016|2.627906|2.235413|2.130547|17.034462|0.061929|0.060193|0.064296|0.076964|0.066469|0.068278|0.086839|0.160087|0.113317|0.300955|0.500000| |1.878286|2.199275|2.353993|2.842808|5.329351|5.679776|2.855983|2.378156|2.154138|2.236922|2.621021|3.060679|6.771865|4.228404|5.946789|9.493563|12.506215|7.229409|6.830649|0.139661|8.812829|17.567503|5.487239|4.739258|6.063050|0.107081|0.107328|5.703281|7.075828|5.774477|11.443383|5.603193|3.383175|3.084064|2.559467|2.442251|2.069146|1.936530|15.150540|0.049958|0.049490|0.050778|0.060454|0.053563|0.056577|0.072823|0.113912|0.100628|0.143873|0.202215|0.500000| |1.867447|2.187318|2.304963|2.766057|5.065134|5.676394|2.923691|2.411628|2.210542|2.340705|2.800881|3.253065|7.508052|4.732362|7.583149|14.570819|12.489362|5.824514|5.613685|0.129644|8.512954|17.697329|6.907658|6.744019|7.504456|0.133762|0.123424|6.208329|6.285807|4.298831|7.647150|4.582389|2.773778|2.585647|2.177822|2.062184|1.786580|1.700039|13.332413|0.049263|0.049987|0.050105|0.058657|0.054630|0.059339|0.079476|0.116438|0.116693|0.129368|0.141922|0.301167|0.500000| |2.412434|2.964410|3.195540|4.099350|7.414090|8.974420|4.309460|3.314975|2.880963|2.979967|3.645249|4.673805|11.539469|5.493403|6.985323|11.398388|9.617326|6.107346|6.989862|0.210801|8.714431|6.918822|17.606821|8.999329|7.634247|0.127075|0.144011|4.879775|5.514309|4.541834|6.871809|5.300106|3.008731|2.749787|2.261444|2.049871|1.789406|1.756781|14.316359|0.063034|0.064890|0.062608|0.078796|0.069280|0.072523|0.097734|0.124009|0.129456|0.158771|0.127636|0.139543|0.181030|0.500000| |2.329707|2.826852|3.190638|4.130147|8.190807|8.045072|3.655161|2.967248|2.538702|2.521352|2.909038|3.607123|7.787371|3.772904|4.430565|7.384806|6.726397|4.958133|7.031959|0.229507|8.815402|5.480387|17.510781|8.911312|9.450431|0.144561|0.206749|5.742769|6.898304|5.033785|7.376915|6.114785|3.412805|3.247645|2.587128|2.294075|1.978069|1.951023|16.247446|0.062499|0.062315|0.059733|0.081551|0.062594|0.062009|0.076588|0.092705|0.091736|0.126802|0.111557|0.123249|0.138981|0.305226|0.500000| |1.837700|2.139536|2.258919|2.685521|4.929018|5.420257|2.792404|2.335266|2.140793|2.247986|2.649389|3.050845|6.818702|3.851344|5.199071|10.846841|7.049590|4.075830|4.450009|0.117058|6.624854|6.607318|8.744309|17.646082|12.375078|0.224177|0.180919|6.862013|5.652799|3.477330|5.878363|4.010381|2.451579|2.367802|2.003856|1.874284|1.644496|1.588643|12.566961|0.048677|0.050026|0.048490|0.057851|0.053230|0.057165|0.074682|0.091453|0.100377|0.100485|0.097338|0.141337|0.237879|0.212943|0.173168|0.500000| |1.937227|2.257882|2.408015|2.859941|5.282974|5.654208|2.873636|2.426784|2.198602|2.264881|2.618929|3.032889|6.508115|3.386265|4.084976|7.884648|5.488033|3.533654|4.070784|0.116792|5.427144|4.604115|8.772198|17.625049|12.362675|0.221875|0.225685|5.568880|4.878856|3.237811|5.269977|3.941390|2.409673|2.358116|1.992594|1.834291|1.620674|1.588599|12.740585|0.051584|0.053209|0.050288|0.061980|0.054881|0.057316|0.072192|0.080856|0.088756|0.091532|0.083938|0.104473|0.139953|0.212757|0.216119|0.301586|0.500000| |1.629326|1.868809|2.007013|2.367615|4.508339|4.554947|2.302348|1.976888|1.806520|1.859077|2.123750|2.417471|5.145459|2.979831|3.862117|7.222266|6.078899|3.827581|4.401251|0.106418|6.722890|6.680408|5.746423|6.913143|12.431509|0.224645|0.181309|17.628470|8.739724|3.909707|7.274109|4.321957|2.727006|2.742839|2.309094|2.206617|1.893824|1.782894|13.900506|0.043869|0.043747|0.043404|0.052626|0.045659|0.047663|0.059165|0.076430|0.076167|0.089489|0.099401|0.178590|0.210567|0.128051|0.132977|0.205535|0.142416|0.500000| |1.582058|1.800920|1.963965|2.303694|4.499678|4.274414|2.128758|1.859274|1.685769|1.702535|1.904220|2.164854|4.456851|2.488278|3.023546|5.459692|4.720431|3.257850|3.978449|0.100189|5.459318|4.616543|4.907380|5.568373|12.368251|0.222950|0.224970|17.624359|8.767245|3.821208|7.064052|4.424012|2.863254|3.049854|2.550948|2.424729|2.063346|1.939855|15.212118|0.043141|0.042423|0.041892|0.052407|0.043019|0.043672|0.052265|0.064798|0.063667|0.078360|0.085645|0.127017|0.129728|0.107730|0.129093|0.141965|0.126496|0.301432|0.500000| |1.936134|2.265869|2.564889|3.167420|6.552910|5.767508|2.702266|2.306606|2.018178|1.996098|2.239090|2.650886|5.483760|2.922414|3.484462|5.828718|5.804944|4.476926|6.705456|0.167759|8.782287|5.447226|6.853876|5.678552|9.383090|0.144041|0.205498|8.895704|17.506565|6.606909|10.826360|7.354943|4.282774|4.488289|3.370085|3.005168|2.465427|2.350349|19.484356|0.053004|0.051091|0.050735|0.068287|0.050970|0.050163|0.059804|0.076653|0.071748|0.105560|0.113603|0.144053|0.131504|0.140017|0.203415|0.131260|0.128381|0.173003|0.215430|0.500000| |1.800787|2.089902|2.313118|2.802123|5.585840|5.231748|2.529005|2.162276|1.925404|1.934373|2.185560|2.550590|5.335937|3.013829|3.728669|6.216805|6.585372|4.902717|6.525329|0.142007|8.775706|6.890990|5.521840|4.847636|7.603006|0.126813|0.143557|8.974910|17.644037|6.937428|14.486742|6.768702|4.136614|4.173373|3.262559|3.062017|2.487918|2.300926|18.346623|0.048960|0.047387|0.047996|0.061176|0.048640|0.048980|0.059277|0.080758|0.073780|0.108657|0.133674|0.215984|0.158444|0.122840|0.140672|0.126567|0.107335|0.212500|0.212403|0.304723|0.500000| |2.828329|3.497413|4.410034|6.113775|15.883363|9.480262|3.911414|3.335862|2.706731|2.520482|2.745729|3.397386|6.464731|3.207715|3.322038|5.067822|5.443219|5.425359|7.547155|0.246992|4.954942|3.868969|4.327770|3.265980|4.259973|0.074591|0.090603|3.317985|4.444585|9.441180|10.851111|25.971479|8.984346|6.128221|4.324152|3.465100|2.871416|2.897968|26.463016|0.078609|0.070594|0.073439|0.118305|0.067878|0.061406|0.069239|0.089650|0.075764|0.149261|0.140281|0.103520|0.089686|0.114438|0.133563|0.081650|0.082890|0.082875|0.084427|0.137747|0.118985|0.500000| |2.473194|2.850306|3.446188|4.015347|8.858631|6.203732|2.871326|2.639147|2.237617|2.076396|2.185406|2.547354|4.671993|2.440057|2.492827|3.915444|3.965433|3.674798|4.296113|0.121615|3.333197|2.870012|2.915542|2.413995|3.279657|0.059533|0.069443|2.612173|3.281099|5.832300|8.945438|12.618526|17.605774|8.808221|6.888009|4.966257|4.041091|4.198998|42.081677|0.070794|0.061375|0.065965|0.099035|0.058022|0.051899|0.055923|0.070150|0.059598|0.100676|0.105642|0.081247|0.068932|0.077334|0.086601|0.062195|0.062143|0.066713|0.069616|0.099816|0.094277|0.232193|0.500000| |2.159189|2.480475|2.863506|3.359820|6.991605|5.616949|2.666731|2.402236|2.085113|1.989478|2.133083|2.471247|4.669054|2.538090|2.671014|4.179679|4.405313|4.109858|4.684168|0.119827|3.660043|3.259245|2.993001|2.497908|3.434148|0.062300|0.071047|2.862724|3.678592|7.266060|13.097167|12.495468|17.626391|8.850250|6.864977|5.711905|4.265158|3.978357|34.295376|0.060442|0.054336|0.058510|0.079160|0.053718|0.050082|0.055576|0.073842|0.061677|0.106164|0.127049|0.096841|0.076777|0.078398|0.085380|0.065540|0.062815|0.074231|0.076212|0.107423|0.112689|0.183655|0.302450|0.500000| |1.872828|2.129006|2.450409|2.874293|6.093742|4.834005|2.298973|2.067672|1.812542|1.744980|1.879068|2.164029|4.168886|2.252332|2.462232|4.002665|4.013856|3.440430|4.337141|0.111866|3.875340|3.232964|3.194206|2.755887|4.061284|0.073167|0.086601|3.496380|4.531381|6.278239|11.892627|9.472863|8.893665|17.577542|8.998608|7.030180|4.646778|4.175062|36.583786|0.052673|0.048252|0.049897|0.068353|0.046865|0.044255|0.049547|0.062982|0.055731|0.086201|0.099137|0.095446|0.078119|0.079088|0.093775|0.070546|0.068935|0.086256|0.098044|0.145196|0.141427|0.150128|0.173937|0.214970|0.500000| |2.067199|2.351890|2.790814|3.265244|7.255365|5.214652|2.433256|2.216821|1.912569|1.805738|1.919137|2.221613|4.189108|2.191049|2.332117|3.788730|3.693188|3.188899|4.063255|0.114521|3.532819|2.873314|3.135599|2.672091|3.858335|0.069530|0.084904|3.104290|3.899534|5.336758|8.593749|9.622929|8.857982|17.537094|8.901130|5.699498|4.313704|4.377112|45.762176|0.059092|0.053018|0.054257|0.080018|0.049682|0.045558|0.049915|0.060801|0.054371|0.083504|0.088189|0.080943|0.070401|0.078703|0.096694|0.067011|0.068731|0.075771|0.086138|0.130478|0.110658|0.175092|0.210301|0.174003|0.302565|0.500000| |1.589402|1.750475|1.955355|2.177490|4.375439|3.690318|1.835135|1.698722|1.528418|1.477771|1.565887|1.748063|3.297473|1.826655|1.957260|3.227379|3.089517|2.558622|2.876846|0.074555|2.650393|2.425507|2.264241|2.046582|2.983917|0.055977|0.062253|2.525612|2.962677|3.713236|7.454803|5.339165|5.129439|6.632768|8.929708|17.727602|8.585694|5.732652|37.757611|0.044896|0.041061|0.043113|0.055051|0.040138|0.038085|0.041697|0.051974|0.046122|0.065714|0.076354|0.073138|0.060596|0.058081|0.064511|0.054156|0.052144|0.065682|0.072097|0.087341|0.093065|0.092766|0.122707|0.156274|0.202370|0.140701|0.500000| |1.441534|1.546023|1.706843|1.829627|3.598254|3.063388|1.556789|1.479715|1.348236|1.294515|1.345859|1.474443|2.717905|1.500015|1.567907|2.608342|2.394820|1.953330|2.122657|0.056808|1.965399|1.830906|1.756596|1.614276|2.319663|0.044310|0.048585|1.886405|2.120992|2.552410|4.826454|3.755033|3.445537|4.018499|5.710170|8.578932|17.747874|8.924500|37.748892|0.041195|0.037329|0.039348|0.048883|0.035949|0.033688|0.035822|0.042796|0.038444|0.051786|0.057492|0.053989|0.046757|0.046011|0.050287|0.042935|0.042054|0.049646|0.053776|0.062207|0.063826|0.069652|0.093102|0.100736|0.107735|0.097680|0.201523|0.500000| 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