Version2.0 2020-01-26T00:39:22Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 20-Oct-2019 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(c(c1)C)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCOC)C[C@H](COc4ccc(cc4)Cl)O C35747648 RHF 6-31G(d) (6D,7F) Cc1ccc(c(c1)C)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCOC)C[C@H](COc4ccc(cc4)Cl)O C01[X(C27H31Cl1N3O4S1)] 195 C1 610 COCC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1C)C)C[C@H](COc1ccc(cc1)Cl)O COCC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1C)C)C[C@H](COc1ccc(cc1)Cl)O COCC[NH+](C[C@@H](O)COc1ccc(Cl)cc1)CC2=Nc3scc(c4ccc(C)cc4C)c3C(=O)N2 InChIKey=ORUYPXPSWUIYOO-HXUWFJFHSA-O InChI=1S/C27H30ClN3O4S/c1-17-4-9-22(18(2)12-17)23-16-36-27-25(23)26(33)29-24(30-27)14-31(10-11-34-3)13-20(32)15-35-21-7-5-19(28)6-8-21/h4-9,12,16,20,32H,10-11,13-15H2,1-3H3,(H,29,30,33)/p+1/t20-/m1/s1 InChI=1/C27H30ClN3O4S/c1-17-4-9-22(18(2)12-17)23-16-36-27-25(23)26(33)29-24(30-27)14-31(10-11-34-3)13-20(32)15-35-21-7-5-19(28)6-8-21/h4-9,12,16,20,32H,10-11,13-15H2,1-3H3,(H,29,30,33)/p+1/t20-/m1/s1/fC27H31ClN3O4S/h29,31H/q+1 Cc1ccc(c(c1)C)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCOC)C[C@H](COc4ccc(cc4)Cl)O C01[X(C27H31Cl1N3O4S1)] 195 C01 610 COCC[NH+](Cc1nc2scc(c2c(=O)[nH]1)c1ccc(cc1C)C)C[C@H](COc1ccc(cc1)Cl)O COCC[NH](CC1=N[C@H]2SC=C([C@H]2C(=O)N1)c1ccc(cc1C)C)C[C@H](COc1ccc(cc1)Cl)O COCC[NH](C[C@@H](O)COc1ccc(Cl)cc1)CC2=N[C@H]3SC=C([C@H]3C(=O)N2)c4ccc(C)cc4C InChIKey=JJMOTTOOMGIUJA-RAHIQWLESA-N InChI=1S/C27H33ClN3O4S/c1-17-4-9-22(18(2)12-17)23-16-36-27-25(23)26(33)29-24(30-27)14-31(10-11-34-3)13-20(32)15-35-21-7-5-19(28)6-8-21/h4-9,12,16,20,25,27,31-32H,10-11,13-15H2,1-3H3,(H,29,30,33)/t20-,25+,27+/m1/s1 InChI=1/C27H33ClN3O4S/c1-17-4-9-22(18(2)12-17)23-16-36-27-25(23)26(33)29-24(30-27)14-31(10-11-34-3)13-20(32)15-35-21-7-5-19(28)6-8-21/h4-9,12,16,20,25,27,31-32H,10-11,13-15H2,1-3H3,(H,29,30,33)/t20-,25+,27+/m1/s1/f/h29H 4002.2387748689 -2360.0822142 1-A 36345.9249 139 471 610 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.88870 -92.06831 -20.70730 -20.70602 -20.70107 -20.63625 -15.84100 -15.74374 -15.69920 -11.48178 -11.46999 -11.45585 -11.44073 -11.43744 -11.43474 -11.42621 -11.41535 -11.41427 -11.39699 -11.38523 -11.36991 -11.34652 -11.34441 -11.33816 -11.33005 -11.32830 -11.32783 -11.32160 -11.29991 -11.29875 -11.29290 -11.28957 -11.27767 -11.27704 -11.27606 -11.26879 -10.62200 -9.07878 -8.09141 -8.08800 -8.08794 -6.76125 -6.76028 -6.75861 -1.54459 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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| 8.3913 11.4369 20.8516 23.4941 28.3060 29.9841 33.1826 37.5043 47.1889 55.1393 61.6667 71.0329 93.3794 105.6985 115.8272 121.7512 128.6296 133.4253 149.9196 155.3002 164.3931 179.7792 184.5316 194.9361 218.9832 224.3752 235.6906 256.2725 281.9664 291.8733 306.6625 312.6325 320.0054 328.7790 337.4447 353.2549 370.8415 391.9850 419.6574 424.0221 442.4823 463.3410 468.8579 472.9018 476.4796 487.9770 506.5957 518.4763 555.8755 567.1461 572.0654 579.9781 609.8965 612.0293 615.6973 626.6924 642.5006 647.4430 663.2451 695.6455 728.4471 736.5580 749.0510 774.5791 780.1308 780.4971 793.6853 812.2754 878.7440 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3241.6382 3260.6991 3262.1624 3268.2300 3274.8445 3275.1372 3278.7979 3284.8047 3287.1362 3289.0189 3347.1547 3350.2320 3351.0270 3358.5349 3361.4039 3364.8860 3378.0519 3391.3074 3394.4227 3409.9691 3411.0281 3445.4574 3578.1831 3827.9611 4071.2422 6.9476 7.9041 5.8589 3.7621 1.0697 4.3031 4.9567 4.8309 5.8151 4.9360 5.1580 5.2377 3.5864 2.8377 4.0557 4.8972 1.3237 3.2582 5.1230 4.2261 4.3026 4.0431 5.0725 2.9333 2.2541 2.6829 3.2181 3.9499 2.6187 3.0276 4.3845 3.0538 3.6727 3.7206 6.1753 5.1166 6.6816 3.9215 4.9669 4.1485 3.9115 3.0037 1.1949 3.7086 5.1197 3.1259 3.7196 3.5124 5.8395 2.7515 2.6324 4.9500 5.7094 4.1385 5.0238 3.5508 4.0996 1.6873 4.7032 6.9727 4.0608 3.9043 6.0187 3.0233 5.5422 3.5149 5.7032 3.5408 4.5712 2.4364 4.8686 5.4317 1.3539 1.2979 1.4260 2.1686 1.5498 2.4303 3.6246 1.2917 5.5477 2.1719 4.9408 2.5323 1.3819 1.9950 1.3605 1.4805 1.3403 3.2880 1.8061 3.7288 3.0969 2.5566 2.8349 1.5140 1.5652 2.5307 2.9328 4.2496 2.9046 2.7752 1.9405 2.2174 2.2509 2.1953 2.5665 2.8007 1.7865 1.3219 1.5959 2.3931 3.1374 1.2773 1.7194 1.5469 2.1991 2.3298 1.1976 1.5184 1.4241 2.4445 3.2491 1.2892 1.5866 1.2904 1.2004 1.2777 1.4206 3.4958 1.2640 1.3244 1.5615 1.2924 2.1360 1.8545 1.4397 1.3511 1.3629 3.1698 1.5501 1.5345 1.0474 1.1520 1.0530 1.1382 1.1397 1.1048 1.1465 1.2473 1.0472 1.0768 1.2706 2.0037 1.8702 2.6670 1.1935 6.9654 5.9863 6.7196 5.5453 5.7364 8.4671 9.9618 1.0546 1.0378 1.0563 1.0414 1.0373 1.0868 1.1053 1.1094 1.1022 1.1024 1.0673 1.1064 1.0665 1.0662 1.1026 1.1021 1.1027 1.1007 1.0915 1.0891 1.1041 1.1052 1.0960 1.0906 1.0902 1.0961 1.0965 1.0957 1.0768 1.0797 1.0665 0.0003 0.0006 0.0015 0.0012 0.0005 0.0023 0.0032 0.0040 0.0076 0.0088 0.0116 0.0156 0.0184 0.0187 0.0321 0.0428 0.0129 0.0342 0.0678 0.0601 0.0685 0.0770 0.1018 0.0657 0.0637 0.0796 0.1053 0.1528 0.1227 0.1520 0.2429 0.1759 0.2216 0.2370 0.4143 0.3762 0.5414 0.3550 0.5154 0.4395 0.4512 0.3799 0.1548 0.4886 0.6848 0.4385 0.5624 0.5563 1.0631 0.5215 0.5076 0.9810 1.2513 0.9133 1.1221 0.8217 0.9971 0.4167 1.2190 1.9880 1.2696 1.2480 1.9896 1.0687 1.9873 1.2616 2.1167 1.3764 2.0797 1.1163 2.2829 2.6058 0.6712 0.6452 0.7355 1.1255 0.8130 1.3648 2.1032 0.7641 3.3620 1.3410 3.1439 1.6486 0.9335 1.3730 0.9426 1.0491 0.9509 2.3815 1.3097 2.7228 2.3220 1.9917 2.2414 1.2239 1.2716 2.0792 2.4509 3.5587 2.4846 2.4413 1.7670 2.0303 2.0830 2.0615 2.4665 2.6946 1.7546 1.3199 1.5977 2.4186 3.2173 1.3413 1.8288 1.6506 2.3964 2.5718 1.3637 1.7348 1.6365 2.8526 3.8587 1.5526 1.9289 1.6006 1.5233 1.6537 1.9603 4.8622 1.7724 1.8841 2.2417 1.8658 3.0961 2.7073 2.1024 1.9899 2.0278 4.8656 2.3960 2.3871 1.6424 1.8144 1.6600 1.7964 1.8011 1.7478 1.8173 1.9817 1.6668 1.7349 2.0740 3.2730 3.1082 4.5040 2.0208 12.5120 11.0162 12.5909 10.6954 11.1979 17.1010 23.6002 6.3626 6.2909 6.4051 6.3293 6.3048 6.6405 6.8431 6.9498 6.9104 6.9375 6.7439 6.9926 6.7553 6.7779 7.0193 7.0241 7.2789 7.2791 7.2214 7.2380 7.3501 7.3729 7.3688 7.3902 7.4011 7.5096 7.5167 7.6637 8.1229 9.3216 10.4153 0.9301 0.3234 0.2307 0.1100 0.1027 0.4109 1.1332 0.1295 0.5502 0.4169 1.0588 0.9964 0.6412 8.3824 3.0753 2.3516 1.3041 2.0107 2.6262 1.7494 4.6293 4.3618 3.4510 3.9627 2.2570 3.0623 4.7591 2.6868 4.0117 3.2472 2.4849 0.4009 0.6272 0.3152 0.7292 2.0003 1.9367 11.4222 2.9055 10.5237 2.4466 0.2767 155.2819 15.8176 5.4546 0.6213 3.5557 4.3283 11.7681 6.1434 11.1640 0.0987 1.1636 6.2632 7.6508 5.0008 3.4041 52.9893 15.3267 0.2047 2.2712 2.7879 50.0261 51.9811 2.3761 0.6114 3.6821 1.6539 20.4291 9.6487 31.5722 5.0031 34.9972 9.1364 15.8236 28.0226 61.5090 45.7670 11.3268 2.4533 6.0573 43.3830 46.0944 8.3656 0.1652 11.5820 0.1931 4.5371 0.0066 21.9313 0.5107 15.8173 58.1393 64.8021 24.2231 1.8388 5.4204 15.6008 19.1346 53.3534 57.9962 27.5412 0.4746 14.6031 15.7119 14.0709 120.5832 25.8236 11.1505 42.0321 9.4276 2.7435 43.2140 17.5819 21.5573 2.7434 42.2789 49.0067 11.5630 15.8463 195.8698 339.2229 38.1195 70.7576 12.3702 0.6680 33.8908 72.4886 28.5727 12.7447 23.8948 14.9804 6.1537 3.1670 6.5964 1.2684 71.9650 44.3326 43.2981 3.8401 13.5020 141.2311 6.5060 4.9183 8.2017 5.9705 3.7356 2.7861 12.1306 44.4465 11.0198 8.2741 98.3002 43.4078 152.8702 98.3566 1.4515 48.6363 9.9401 14.0642 34.7907 23.8034 322.7948 739.5043 22.9834 41.0979 18.9248 66.7529 23.9620 20.1185 33.5351 37.7266 24.2248 19.8963 2.2635 47.7672 1.9651 21.4618 21.5367 30.3769 15.4782 1.9806 24.4973 12.9894 5.7927 4.3357 20.2001 7.8979 8.6333 5.7156 1.8215 4.4301 122.8904 100.9069 150.5872 1.7404 2.8984 1.0203 4.9584 0.4256 2.8720 1.1593 2.2989 1.7740 5.0887 1.3738 0.6712 0.4140 0.3330 0.8142 1.1894 0.4267 0.3239 0.4193 0.0602 0.2233 0.7873 0.5019 0.4631 1.3467 1.4467 1.6241 1.3520 1.2531 0.8604 2.3580 1.6227 1.9503 0.5363 3.8697 1.2483 2.8060 2.7731 3.9712 0.8881 1.1601 0.0987 1.9054 1.0738 2.5516 0.6491 5.3544 2.0366 3.5387 0.1329 0.6183 10.0615 2.2287 0.8303 1.9627 0.3693 1.3245 3.3711 7.5461 6.4124 0.6814 1.0401 3.9544 1.9190 17.5022 0.7275 8.0747 0.7552 2.9918 1.8748 7.0105 18.6306 1.3010 2.2707 1.4418 7.7022 1.2084 9.2965 1.9829 3.2352 9.9239 14.2194 7.6480 2.2223 1.9592 2.0503 1.4850 2.9945 0.1983 1.0433 1.5889 5.1978 4.4497 8.5810 7.1466 0.8418 0.1070 6.6806 0.2174 7.5564 6.3082 6.4453 2.8540 2.0609 3.5426 2.8671 12.4825 3.6821 6.7263 5.3843 2.5188 1.6241 3.7769 3.2556 6.8133 18.6928 17.9118 9.8383 8.8996 8.2517 10.0316 12.1138 15.5196 12.5724 3.6314 0.9891 14.4445 2.6672 18.2908 22.1752 10.2245 16.2052 11.3211 16.3361 0.4023 9.6329 5.9910 8.4545 6.2091 302.2179 0.7019 44.9450 20.1856 9.6683 16.1199 10.7934 12.1803 4.0301 18.8670 14.0643 16.0981 11.6967 9.4507 19.3216 2.0405 135.2450 26.6343 20.5251 8.1800 5.7668 44.4823 109.4918 146.6453 28.3614 16.7521 176.9478 57.0803 185.1618 100.9742 50.2538 70.8215 16.6415 106.2407 47.7805 36.5996 59.0294 4.5848 222.2293 68.9830 68.8338 52.9668 89.0405 92.8644 56.1046 35.6929 54.9988 133.2658 35.0544 67.5382 7.1357 211.5258 90.0282 15.5576 60.7438 58.0434 0.7468 0.7484 0.7494 0.7496 0.7495 0.7487 0.7450 0.7350 0.6700 0.7493 0.7418 0.7275 0.6947 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 14.00307 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 10582.8819 59831.5199 65167.9899 0.99993 0.01221 0.00037 -0.01221 0.99993 0.00080 -0.00036 -0.00080 1.00000 1 0.00818 0.00145 0.00133 0.17053 0.03016 0.02769 12.07 16.46 30.00 33.80 40.73 43.14 47.74 53.96 67.89 79.33 88.72 102.20 134.35 152.08 166.65 175.17 185.07 191.97 215.70 223.44 236.52 258.66 265.50 280.47 315.07 322.83 339.11 368.72 405.69 419.94 441.22 449.81 460.42 473.04 485.51 508.25 533.56 563.98 603.79 610.07 636.63 666.64 674.58 680.40 685.55 702.09 728.88 745.97 799.78 816.00 823.07 834.46 877.51 880.57 885.85 901.67 924.42 931.53 954.26 1000.88 1048.07 1059.74 1077.72 1114.45 1122.43 1122.96 1141.94 1168.68 1264.32 1268.76 1283.54 1298.28 1319.76 1321.62 1346.12 1350.37 1357.57 1404.67 1427.85 1441.67 1459.17 1472.83 1495.22 1512.43 1540.61 1555.01 1560.17 1577.87 1578.88 1595.22 1596.21 1601.75 1623.07 1654.42 1666.72 1685.28 1689.51 1698.99 1713.52 1715.29 1733.62 1758.07 1788.63 1793.61 1803.18 1816.42 1837.55 1838.58 1857.59 1873.02 1875.53 1884.36 1898.13 1920.78 1933.09 1936.25 1956.73 1969.37 2000.21 2003.54 2009.35 2024.86 2042.70 2057.00 2066.79 2087.59 2111.54 2132.48 2201.85 2210.60 2219.63 2235.70 2245.83 2252.12 2256.72 2264.79 2265.09 2274.75 2286.40 2322.31 2330.44 2337.86 2347.17 2352.34 2353.50 2354.85 2356.38 2357.65 2359.97 2362.73 2364.83 2379.22 2394.80 2395.69 2416.49 2435.90 2439.04 2512.22 2542.76 2565.82 2603.18 2618.90 2663.87 2885.08 4604.08 4614.89 4615.72 4621.00 4621.21 4633.26 4663.99 4691.42 4693.52 4702.25 4711.77 4712.19 4717.46 4726.10 4729.46 4732.16 4815.81 4820.24 4821.38 4832.18 4836.31 4841.32 4860.26 4879.33 4883.82 4906.19 4907.71 4957.24 5148.21 5507.58 5857.61 0.590498 0.623970 0.624914 0.517839 -2359.491717 -2359.458244 -2359.457300 -2359.564375 3.591313D-04 MUNgauss RevisionA2.0 retrievium 26-Jan-2020 DUDE Cc1ccc(c(c1)C)c2csc3c2c(=O)[nH]c(n3)C[NH+](CCOC)C[C@H](COc4ccc(cc4)Cl)O C35747648 RHF 6-31G(d) (6D,10F) C1 528.172381 |X|Y|Z| 67.497028 40.041573 173.743183 77.726274 27 6 7 8 16 22 3 1 1 |36.858105| |12.612460|36.858105| |7.539107|13.765834|36.858105| |5.015766|7.930846|13.745179|36.858105| |4.418563|6.800778|7.889941|13.748684|36.858105| |5.000392|7.821529|6.824870|7.918849|13.601792|36.858105| |7.564014|13.678188|7.998089|6.953333|7.962852|13.760335|36.858105| |3.795600|5.002770|4.427921|5.004956|7.485225|12.604118|7.602040|36.858105| |3.282184|4.436772|5.061018|7.698159|12.752544|7.520375|5.036891|6.368526|36.858105| |2.884051|3.717145|4.248645|5.976070|7.634478|5.431825|4.056481|4.941135|14.151469|36.858105| |2.301833|2.810773|3.121068|4.012019|4.724317|3.823605|3.037349|3.808656|7.345533|10.980084|388.023441| |2.365444|2.907637|3.186079|4.103079|5.040009|4.124006|3.202778|4.213990|8.118321|7.777249|78.882512|36.858105| |2.802871|3.585328|3.941161|5.325375|7.239724|5.572302|4.050583|5.463003|13.142589|8.298550|52.772978|13.956966|36.858105| |2.772809|3.465580|3.680358|4.610229|5.845443|5.102556|3.925171|5.139061|7.264302|5.134653|34.332758|7.866952|13.072274|36.858105| |3.099456|3.888554|4.006184|4.790120|5.932457|5.591269|4.450560|5.426281|6.090017|4.326845|27.304865|5.354456|7.955651|16.022524|73.516695| |2.308686|2.761380|2.909619|3.483449|4.114102|3.733316|3.054156|3.906656|5.039831|4.120234|31.224315|7.262039|8.029179|13.500918|15.094412|53.358707| |2.230015|2.616161|2.715602|3.143919|3.612627|3.394892|2.874711|3.554342|4.130974|3.428924|25.379181|5.258548|5.826089|9.359098|14.108443|25.943089|0.500000| |2.058798|2.432626|2.585216|3.095395|3.589161|3.217751|2.658113|3.389753|4.590521|4.115366|35.265951|8.523431|6.998699|7.798428|9.693772|19.210506|0.257375|36.858105| |2.062846|2.457114|2.646284|3.237127|3.779221|3.288892|2.678075|3.441479|5.186509|5.010873|50.052164|13.847825|7.801060|6.645757|8.366767|11.196842|0.164890|15.025097|53.358707| |1.789418|2.058004|2.164423|2.502862|2.801501|2.585451|2.218653|2.727420|3.365386|3.131004|26.539839|5.225349|4.501233|5.037561|7.247407|10.646896|0.203921|12.599898|10.808773|36.858105| |1.629301|1.858742|1.957464|2.252731|2.497370|2.304749|1.992554|2.435618|3.012996|2.954025|26.383300|4.704974|3.812493|3.881364|5.713573|7.005154|0.131158|7.721058|9.693897|12.801379|53.358707| |1.670949|1.918692|2.045068|2.383652|2.633495|2.381855|2.045750|2.484691|3.253440|3.272832|30.837560|5.403509|4.109321|3.958513|5.721284|6.838841|0.122321|7.752557|11.715444|9.386526|25.474107|0.500000| |1.584479|1.801286|1.867137|2.131523|2.400798|2.269817|1.958624|2.473286|2.879010|2.857759|25.429479|4.326585|3.546642|3.541839|5.301468|6.049956|0.113851|6.077430|8.181445|7.731179|17.240297|0.260196|36.858105| |1.461729|1.648832|1.713032|1.943126|2.158757|2.037798|1.777475|2.200383|2.568410|2.644823|23.915075|3.685978|3.012088|2.889622|4.413964|4.614886|0.086948|4.357977|6.410181|4.993110|10.338981|0.202591|12.500067|36.858105| |1.498891|1.699975|1.791152|2.053961|2.262865|2.089891|1.816024|2.213464|2.741527|2.905965|27.691382|4.068407|3.187858|2.942460|4.439071|4.599358|0.084577|4.420747|7.069770|4.746875|9.723110|0.237425|8.142866|13.747349|73.516695| |1.400834|1.575673|1.659042|1.884339|2.050400|1.901361|1.671714|2.000723|2.441595|2.645563|24.695886|3.364714|2.720483|2.483608|3.829550|3.733546|0.069483|3.385291|5.359441|3.519558|6.398931|0.149129|5.217308|8.069415|24.049082|36.858105| |1.468082|1.649267|1.736378|1.963227|2.123695|1.971876|1.743332|2.054769|2.479822|2.445035|21.081377|3.517731|2.999117|3.085599|4.751817|5.300516|0.104871|5.058161|6.401295|7.631426|17.312638|0.259124|7.635604|6.302167|10.547740|4.342395|36.858105| |1.472933|1.651016|1.760094|1.988572|2.105758|1.927002|1.718336|1.959454|2.436477|2.395011|20.303238|3.356284|2.916429|3.010776|4.686350|5.072043|0.101122|4.625661|5.864321|6.321150|10.345295|0.199973|4.948074|4.374974|8.130755|3.650070|12.459229|36.858105| |1.506845|1.685567|1.793874|2.016358|2.127352|1.953827|1.750766|1.978265|2.428178|2.336125|19.220814|3.252469|2.924961|3.130951|4.943614|5.365871|0.110961|4.669277|5.572371|6.515331|8.801515|0.162650|4.398466|3.729209|6.706285|3.073500|8.791436|17.542267|0.500000| |1.326543|1.468811|1.561838|1.739910|1.818126|1.676362|1.516483|1.697500|2.063590|2.053511|17.112746|2.691794|2.384238|2.432265|3.882435|3.910893|0.078734|3.383816|4.437440|4.231159|6.793674|0.135343|3.840701|3.714877|6.908704|3.357643|7.569066|12.519851|0.250105|36.858105| |1.326624|1.463746|1.568553|1.740668|1.789856|1.638674|1.493993|1.634014|2.010021|1.995560|16.323207|2.542536|2.292821|2.340435|3.779160|3.682875|0.074392|3.084783|4.056841|3.650005|5.416556|0.111748|3.128431|3.007541|5.706894|2.859605|5.167961|8.247341|0.210116|13.668274|73.516695| |1.223510|1.337668|1.429933|1.569892|1.600777|1.474271|1.357677|1.466037|1.773569|1.770898|14.275308|2.169304|1.981333|2.010838|3.294223|3.088327|0.062590|2.527978|3.363945|2.897464|4.267220|0.088117|2.606843|2.573075|4.856765|2.531454|3.898234|5.257876|0.138300|7.956630|24.796084|36.858105| |1.217797|1.325332|1.423543|1.553850|1.564127|1.436132|1.332618|1.412650|1.714121|1.707589|13.525983|2.040011|1.891909|1.920723|3.180326|2.897500|0.058845|2.319179|3.090285|2.575631|3.665474|0.076403|2.267253|2.220778|4.207482|2.214992|3.165791|4.128576|0.114017|5.251174|14.525417|13.718709|36.858105| |1.127524|1.217604|1.303055|1.409589|1.412776|1.305270|1.220388|1.283432|1.533067|1.532741|12.013996|1.785498|1.668974|1.688256|2.821198|2.511106|0.051072|1.987176|2.663535|2.176318|3.095324|0.064340|1.972052|1.956023|3.682224|1.978097|2.624706|3.220685|0.088662|3.979497|9.391779|7.950001|13.823847|36.858105| |1.058141|1.139801|1.212263|1.308132|1.318549|1.226543|1.147346|1.214758|1.430711|1.436467|11.295559|1.667696|1.553617|1.567089|2.618871|2.331596|0.047415|1.852650|2.492340|2.040842|2.950177|0.060911|1.915535|1.930212|3.604390|1.962407|2.526338|2.991401|0.080845|3.790270|8.210279|6.897959|7.962288|13.725510|36.858105| |1.061711|1.147386|1.215975|1.317348|1.339860|1.249647|1.162918|1.247724|1.464152|1.472920|11.714596|1.735120|1.601245|1.614154|2.680360|2.426259|0.049283|1.952626|2.627471|2.188243|3.234183|0.066298|2.105133|2.145606|3.983057|2.169757|2.850450|3.342183|0.088159|4.500382|9.218284|7.955947|6.885241|7.943425|13.833425|36.858105| |1.136598|1.236856|1.312827|1.433672|1.467884|1.363964|1.259552|1.366484|1.620688|1.627329|13.115545|1.967946|1.796618|1.815388|2.985060|2.772409|0.056216|2.267777|3.038289|2.599617|3.909958|0.079890|2.480652|2.515145|4.682197|2.498522|3.596297|4.406408|0.113212|6.697391|13.958432|13.789947|7.929364|6.865306|7.944416|13.703099|36.858105| |0.973013|1.040366|1.102720|1.179930|1.184232|1.107711|1.043835|1.095760|1.272653|1.279896|9.946688|1.453050|1.365601|1.374451|2.316345|2.018862|0.041100|1.585566|2.140237|1.720595|2.467189|0.050896|1.637315|1.657805|3.077841|1.698902|2.060881|2.351320|0.063976|2.827973|5.776775|4.233565|4.773248|7.031543|10.960443|7.046627|4.763310|448.794386| |1.570789|1.778800|1.925125|2.211316|2.331416|2.085092|1.842135|2.091950|2.759099|2.755776|24.131274|3.960027|3.316343|3.293541|5.007002|5.430734|0.103322|5.119034|6.987812|6.131213|9.892731|0.237852|4.735749|4.304306|8.824837|3.955732|8.158720|13.660426|0.258787|7.909315|12.401497|4.752556|3.993990|3.127101|2.845018|3.080455|3.906591|18.180224|73.516695| |17.544218|8.853250|5.951896|4.334321|3.970154|4.562331|6.628022|3.628544|3.036253|2.637298|15.344264|2.265489|2.686524|2.744674|5.579531|3.135908|0.062740|2.032262|2.729465|1.780870|2.190422|0.045497|1.563643|1.434015|2.595331|1.358962|1.455294|1.460139|0.041750|1.315040|2.338101|1.213089|1.207745|1.118459|1.049600|1.052939|1.126956|7.750731|2.745921|0.500000| |17.554900|8.843427|5.809995|4.275854|3.963117|4.621152|6.826474|3.694617|3.036106|2.733780|15.625768|2.224083|2.592632|2.535879|4.955097|2.911805|0.057319|1.930885|2.649754|1.688179|2.111710|0.044160|1.524191|1.415435|2.574131|1.361325|1.399275|1.394637|0.039447|1.261315|2.233210|1.162024|1.153448|1.071402|1.010061|1.015627|1.085217|7.478102|2.636069|0.302257|0.500000| |17.585337|8.838265|7.222282|4.739674|3.948903|4.152388|5.575952|3.221801|3.032323|2.722586|15.620790|2.232430|2.603601|2.558573|5.009100|2.940686|0.057989|1.946745|2.665044|1.704253|2.123836|0.044610|1.507821|1.399109|2.564503|1.354320|1.416648|1.432728|0.040698|1.297645|2.322056|1.209732|1.210975|1.124375|1.052913|1.051963|1.122354|7.793289|2.724521|0.301826|0.301686|0.500000| |6.955863|8.912955|17.713524|8.933461|5.633455|4.926802|5.662054|3.542424|4.135166|3.656264|19.967419|2.830133|3.372200|3.183051|6.086280|3.548476|0.068260|2.349961|3.270885|2.003969|2.485766|0.053057|1.731814|1.601252|2.986917|1.566923|1.641571|1.680524|0.047617|1.505274|2.710822|1.399402|1.404161|1.290995|1.198040|1.194917|1.283567|8.783819|3.268456|0.154411|0.149006|0.220277|0.500000| |4.090805|5.649772|8.936945|17.711425|8.942656|5.637672|4.993100|4.077341|7.184203|6.145495|30.230550|4.231774|5.230082|4.409195|7.776462|4.693390|0.085796|3.143213|4.547692|2.548071|3.147458|0.068855|2.153357|1.976199|3.768670|1.949253|2.025931|2.082003|0.058439|1.823268|3.271914|1.658450|1.650234|1.492731|1.377365|1.381829|1.504824|9.945811|4.183718|0.100453|0.098831|0.112829|0.216419|0.500000| |7.063846|8.938414|5.678262|4.991621|5.659791|8.974048|17.692391|7.116223|4.095995|3.431527|19.151590|2.841730|3.482918|3.462975|6.989835|3.797604|0.074143|2.442475|3.319320|2.077030|2.549910|0.052956|1.863065|1.694543|3.046065|1.582886|1.648580|1.613782|0.045702|1.432198|2.499139|1.282564|1.256585|1.155301|1.090936|1.107512|1.196498|7.996153|3.041473|0.186624|0.198066|0.141357|0.124422|0.108171|0.500000| |3.293564|4.225828|3.951787|4.622363|6.822675|8.812813|5.772697|17.559226|6.816222|5.731183|31.274485|4.643371|5.707610|4.889214|8.419809|5.242485|0.094973|3.501366|5.036527|2.795119|3.473157|0.073069|2.634653|2.369498|4.264238|2.175469|2.128688|2.008822|0.055637|1.739100|2.955966|1.490158|1.428384|1.297073|1.231595|1.269995|1.393564|8.907218|3.840050|0.086100|0.090385|0.079993|0.090062|0.109163|0.149112|0.500000| |3.847435|4.773824|3.988415|4.190056|5.565236|8.867271|7.321383|17.590883|4.717584|3.950120|22.598813|3.419092|4.174209|4.064845|7.774412|4.463968|0.085332|2.891829|3.961136|2.412534|2.966728|0.061271|2.235478|2.011458|3.565753|1.833655|1.868983|1.779720|0.049952|1.560235|2.671339|1.358683|1.311312|1.198922|1.139270|1.169494|1.273996|8.298027|3.341037|0.103453|0.108003|0.089096|0.090728|0.096221|0.227404|0.302066|0.500000| |3.416346|4.353426|3.966833|4.507692|6.445721|8.855693|6.078848|17.553432|6.012205|4.532424|26.599860|4.475038|5.957109|6.268230|12.243994|6.344546|0.118825|3.854602|5.113996|3.064192|3.621161|0.074305|2.697224|2.338580|4.124434|2.061900|2.220810|2.104020|0.059507|1.802305|3.068755|1.537886|1.475665|1.334122|1.261438|1.299113|1.429852|9.093308|3.957100|0.093851|0.090575|0.081795|0.090329|0.105531|0.161070|0.301344|0.302382|0.500000| |2.946580|3.761032|4.320991|5.838000|6.755195|5.073776|4.000378|4.494107|8.815898|17.791025|55.354549|5.456156|5.715305|4.046809|6.403619|4.562638|0.080150|3.346661|5.381278|2.669825|3.488466|0.078307|2.505369|2.373461|4.631772|2.439065|2.175106|2.139884|0.057887|1.871679|3.252715|1.644880|1.595805|1.445895|1.359244|1.388656|1.520936|9.801737|4.339908|0.073364|0.078704|0.077992|0.104723|0.167054|0.094319|0.144297|0.104239|0.110124|0.500000| |1.749676|1.995695|2.063240|2.347449|2.642501|2.509417|2.171313|2.702846|3.086286|2.839702|23.205392|4.411245|4.023736|4.678742|7.053726|9.614527|0.206663|8.825217|8.176150|17.604580|12.342007|0.182918|7.457156|4.706560|7.409951|3.188661|6.500024|5.172727|0.152653|3.753684|5.750599|2.640722|2.355407|2.021380|1.915331|2.057790|2.417240|13.101276|8.351178|0.048743|0.046032|0.046037|0.052947|0.065305|0.057213|0.076268|0.067271|0.085624|0.068127|0.500000| |1.759608|2.010494|2.132398|2.448759|2.672593|2.445948|2.132259|2.515146|3.139529|2.908459|24.011669|4.558415|4.091051|4.663062|6.959288|9.404576|0.194046|9.003501|8.569693|17.669400|12.328200|0.210230|5.651073|4.141533|7.257572|3.163060|7.462188|7.562381|0.249315|4.764588|7.516695|3.250920|2.897225|2.399196|2.214096|2.358460|2.830922|14.796229|12.532737|0.048814|0.045834|0.046891|0.055425|0.070025|0.055287|0.070548|0.062174|0.077850|0.069666|0.301790|0.500000| |1.711196|1.966481|2.030901|2.342170|2.699457|2.559797|2.168614|2.847451|3.306677|3.267550|29.431265|5.193846|4.164088|4.079493|5.958444|6.909819|0.124887|7.049145|9.911683|7.442402|12.489754|0.225118|17.685371|8.898100|12.478406|4.800316|5.623627|4.160770|0.106463|3.273594|4.949795|2.349301|2.088610|1.829161|1.765877|1.913355|2.219961|12.241472|7.488993|0.046771|0.045773|0.044927|0.051762|0.065140|0.057179|0.085556|0.070626|0.086925|0.078271|0.200611|0.146805|0.500000| |1.523199|1.716174|1.761397|1.983568|2.225048|2.140047|1.868402|2.346493|2.598800|2.536846|21.575348|3.650692|3.158833|3.274687|5.048545|5.598742|0.110643|5.187986|6.490755|6.936314|12.305020|0.181384|17.610960|8.779794|10.342237|4.238835|7.020951|4.574007|0.117863|3.666907|5.297784|2.512295|2.183693|1.912267|1.869483|2.061180|2.417864|12.886538|7.293920|0.042047|0.040760|0.040200|0.045467|0.055227|0.049836|0.068505|0.059675|0.071679|0.062459|0.219225|0.147356|0.299849|0.500000| |1.451979|1.634793|1.683925|1.901231|2.128021|2.035391|1.775387|2.231225|2.516315|2.608204|23.263778|3.485814|2.895213|2.752696|4.246671|4.274341|0.080627|3.881363|5.748058|4.195939|7.616528|0.151112|8.973013|17.532729|16.470142|7.274158|4.690533|3.512582|0.086234|3.068884|4.564066|2.246520|1.972335|1.762218|1.745466|1.924803|2.212132|12.218155|6.208041|0.039515|0.039301|0.038469|0.043579|0.053242|0.047318|0.067449|0.057078|0.065502|0.065606|0.114078|0.097354|0.225386|0.204642|0.500000| |1.358015|1.517462|1.573821|1.766001|1.936952|1.837347|1.624154|1.968460|2.258971|2.311626|20.273237|3.097880|2.612188|2.552298|3.976370|4.061228|0.078450|3.702992|5.236918|4.405014|8.791403|0.165029|8.751990|17.520124|16.541443|7.063898|6.519527|4.440661|0.104070|3.982619|5.560892|2.704568|2.293541|2.028378|2.029708|2.294870|2.707370|13.952099|7.329792|0.037134|0.036546|0.036235|0.041144|0.049954|0.043196|0.058214|0.050475|0.058021|0.058334|0.118234|0.106501|0.174066|0.217788|0.302357|0.500000| |1.422751|1.603313|1.704685|1.945199|2.095251|1.917057|1.687094|1.986867|2.506308|2.766555|26.277759|3.432032|2.754762|2.471222|3.806513|3.655917|0.067574|3.290600|5.326260|3.325166|5.825192|0.141459|4.388765|5.856377|16.862446|17.662318|3.977654|3.568265|0.083519|3.311596|5.166350|2.585790|2.288185|2.042639|2.011893|2.202782|2.523977|13.974928|7.224835|0.038165|0.038339|0.038391|0.044919|0.056518|0.044094|0.060009|0.050400|0.056393|0.071315|0.082185|0.084897|0.115706|0.100254|0.147101|0.145509|0.500000| |1.402508|1.576448|1.647908|1.865940|2.046147|1.916848|1.683581|2.040548|2.428402|2.653408|24.528450|3.259769|2.664564|2.413280|3.741927|3.564974|0.066320|3.166062|5.015789|3.204765|5.551479|0.125251|4.793678|7.166719|16.455936|17.567035|3.667467|3.096259|0.074707|2.846421|4.392322|2.215268|1.968538|1.777956|1.766368|1.935988|2.192811|12.453087|5.886654|0.037720|0.038077|0.037542|0.043075|0.053171|0.044487|0.062288|0.052213|0.058043|0.068564|0.082581|0.079222|0.129358|0.110923|0.215677|0.169479|0.299607|0.500000| |1.303500|1.453594|1.525316|1.714081|1.848553|1.726844|1.535136|1.811972|2.160477|2.307669|20.727301|2.877148|2.395629|2.235198|3.497057|3.373676|0.063949|3.000852|4.557861|3.225010|5.822683|0.129213|4.684432|7.185804|16.425444|17.546691|4.286290|3.604669|0.083852|3.482018|5.186614|2.624780|2.264652|2.037043|2.052972|2.306622|2.658416|14.261976|6.655756|0.035261|0.035209|0.035090|0.040232|0.049191|0.040574|0.054159|0.046520|0.051981|0.059590|0.082611|0.082172|0.115051|0.111651|0.178080|0.209116|0.299385|0.298926|0.500000| |1.393765|1.559884|1.640832|1.849356|1.994817|1.856051|1.646389|1.936992|2.326743|2.341900|20.432513|3.252352|2.747536|2.748199|4.259341|4.532963|0.088563|4.240085|5.730645|5.630846|12.533264|0.226314|7.276974|7.472013|12.707236|5.256465|17.682644|8.884568|0.174625|7.282396|8.664834|3.851567|3.084737|2.600946|2.556797|2.940075|3.711794|16.797595|12.387346|0.038230|0.037093|0.037434|0.043207|0.053081|0.043353|0.056235|0.049213|0.057471|0.058524|0.138714|0.148274|0.146995|0.180205|0.146438|0.239247|0.129450|0.117946|0.150993|0.500000| |1.422961|1.587882|1.655632|1.851869|2.005229|1.890147|1.683427|1.984622|2.300466|2.238835|18.741375|3.133119|2.763813|2.919996|4.592448|5.025523|0.103244|4.539732|5.504959|6.944221|12.316509|0.180855|6.924346|5.525411|8.496776|3.693489|17.608771|8.747486|0.218934|6.470749|8.172815|3.613944|2.961768|2.495861|2.427183|2.745160|3.414547|16.056571|10.360327|0.039419|0.037728|0.038053|0.043473|0.052583|0.044563|0.056662|0.050570|0.060000|0.055649|0.190404|0.189920|0.143653|0.209645|0.120960|0.166260|0.092970|0.090054|0.103282|0.300366|0.500000| |1.289548|1.427543|1.518007|1.692753|1.770809|1.632227|1.474972|1.656931|2.019288|2.042124|17.262678|2.641198|2.306940|2.302881|3.662383|3.641267|0.072173|3.178974|4.323507|3.841538|6.501369|0.134649|3.848672|3.975435|7.640442|3.827804|6.926204|8.859497|0.175034|17.547950|16.530669|7.030441|4.767496|3.795233|3.749481|4.581967|6.742103|22.730079|12.706547|0.035358|0.034200|0.035062|0.040647|0.049332|0.038718|0.047539|0.042369|0.048507|0.052006|0.094849|0.114048|0.090674|0.099994|0.090509|0.120945|0.105451|0.087798|0.113576|0.219292|0.158479|0.500000| |1.267973|1.395533|1.471762|1.625492|1.701881|1.587608|1.444282|1.617677|1.910039|1.887360|15.482130|2.440464|2.197504|2.272736|3.674959|3.653976|0.074928|3.093770|3.980404|3.918449|6.126673|0.116328|3.645689|3.503905|6.199574|3.046468|6.848429|8.814227|0.215654|17.537553|16.483526|7.001179|4.759406|3.788212|3.739529|4.563660|6.699882|22.683202|10.125761|0.035066|0.033561|0.034398|0.039394|0.046927|0.038130|0.045859|0.041579|0.047862|0.047979|0.101268|0.121142|0.085833|0.100977|0.081670|0.107247|0.081698|0.073224|0.089083|0.182338|0.188718|0.299057|0.500000| |1.288464|1.405594|1.519168|1.661848|1.662233|1.515994|1.406825|1.479560|1.819263|1.802051|14.180666|2.154570|2.011313|2.049649|3.398058|3.083020|0.062625|2.446616|3.245111|2.682425|3.725712|0.078192|2.275370|2.193373|4.175204|2.175403|3.137210|4.163792|0.118613|4.865363|13.427115|8.941123|17.740004|8.917300|5.649727|4.960224|5.654671|31.561684|7.437058|0.035501|0.033743|0.035665|0.041731|0.049308|0.036690|0.041398|0.038015|0.042964|0.046647|0.067518|0.085137|0.058844|0.060560|0.054195|0.061972|0.062740|0.053919|0.060827|0.083057|0.081015|0.119916|0.119889|0.500000| |1.115831|1.200147|1.286700|1.384842|1.377575|1.272324|1.196056|1.243767|1.483445|1.481088|11.479316|1.698313|1.602030|1.620539|2.726675|2.384687|0.048550|1.864937|2.501480|2.011795|2.821119|0.058792|1.810001|1.787973|3.365769|1.813854|2.338504|2.825779|0.078788|3.326385|7.591233|5.651317|8.940946|17.751177|8.913048|5.654819|4.950643|53.727125|4.969968|0.030755|0.029421|0.031025|0.035595|0.040814|0.031441|0.034810|0.032331|0.035813|0.038982|0.052058|0.061476|0.047120|0.048758|0.045119|0.051077|0.052202|0.045681|0.051499|0.064000|0.061973|0.088197|0.088090|0.214521|0.500000| |1.009579|1.087968|1.148089|1.239857|1.263925|1.185021|1.104809|1.187991|1.377742|1.389251|11.030218|1.623910|1.500161|1.509364|2.512253|2.260381|0.045923|1.815772|2.450114|2.029543|3.015493|0.061535|2.003456|2.066154|3.801861|2.098115|2.639731|2.976405|0.078209|3.897237|7.434540|5.658692|4.960937|5.651067|8.950593|17.750430|8.913613|53.801587|4.868632|0.027815|0.026912|0.027763|0.031318|0.035986|0.029325|0.033640|0.031045|0.034305|0.036511|0.053533|0.059949|0.050579|0.054820|0.051912|0.061926|0.058774|0.052343|0.062641|0.076690|0.071402|0.113002|0.112568|0.107691|0.124360|0.500000| |1.129964|1.231513|1.301431|1.423602|1.469350|1.371136|1.261754|1.384968|1.629639|1.639326|13.320626|2.001756|1.814416|1.831625|2.998947|2.817279|0.057062|2.329134|3.123122|2.711827|4.189670|0.084583|2.689709|2.770139|5.090908|2.717792|3.979628|4.655293|0.115754|7.398557|12.450621|8.862515|5.626785|4.951438|5.670212|8.964169|17.757108|31.671940|7.059385|0.031120|0.030047|0.030885|0.035185|0.041313|0.033375|0.039379|0.035892|0.040330|0.042477|0.070522|0.080788|0.065789|0.073266|0.067154|0.084832|0.075027|0.065799|0.081932|0.117970|0.105828|0.224085|0.222096|0.123977|0.107544|0.216971|0.500000| 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