Version2.4 2021-05-20T03:00:43Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Jul-2020 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CCn1c(c2ccc(cc2nc1=S)C(=O)Nc3ccccc3CC(=O)NC)[O-] C41618028 RHF 6-31G(d) (6D,7F) CCn1c(c2ccc(cc2nc1=S)C(=O)Nc3ccccc3CC(=O)NC)[O-] C01[X(C20H19N4O3S1)] 135 C1 462 CNC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)nc(=S)n(c2[O-])CC CNC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)nc(=S)n(c2[O-])CC CCN1C(=C2C=CC(=CC2=NC1=S)C(=O)Nc3ccccc3CC(=O)NC)[O-] InChIKey=GLUCFGBEGGPWAW-UHFFFAOYSA-M InChI=1S/C20H20N4O3S/c1-3-24-19(27)14-9-8-13(10-16(14)23-20(24)28)18(26)22-15-7-5-4-6-12(15)11-17(25)21-2/h4-10,27H,3,11H2,1-2H3,(H,21,25)(H,22,26)/p-1 InChI=1/C20H20N4O3S/c1-3-24-19(27)14-9-8-13(10-16(14)23-20(24)28)18(26)22-15-7-5-4-6-12(15)11-17(25)21-2/h4-10,27H,3,11H2,1-2H3,(H,21,25)(H,22,26)/p-1/fC20H19N4O3S/h27h,21-22H/q-1 CCn1c(c2ccc(cc2nc1=S)C(=O)Nc3ccccc3CC(=O)NC)[O-] C01[X(C20H19N4O3S1)] 135 C01 462 CNC(=O)Cc1ccccc1NC(=O)c1ccc2c(c1)nc(=S)n(c2[O-])CC CCN1[C](S)[N][C]2[C]([CH][CH][C]([CH]2)C(=O)N[C]2[CH][CH][CH][CH][C]2CC(=O)NC)C1=O CCN1[C](S)[N][C]2[CH][C]([CH][CH][C]2C1=O)C(=O)N[C]3[CH][CH][CH][CH][C]3CC(=O)NC InChIKey=XOINHXNPMHTAFW-UHFFFAOYSA-N InChI=1S/C20H20N4O3S/c1-3-24-19(27)14-9-8-13(10-16(14)23-20(24)28)18(26)22-15-7-5-4-6-12(15)11-17(25)21-2/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,28) InChI=1/C20H20N4O3S/c1-3-24-19(27)14-9-8-13(10-16(14)23-20(24)28)18(26)22-15-7-5-4-6-12(15)11-17(25)21-2/h4-10H,3,11H2,1-2H3,(H,21,25)(H,22,26)(H,23,28)/f/h21-22,28H 2570.9454156724 -1608.4596051 1-A 17670.9074 104 358 462 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -91.70938 -20.47789 -20.43646 -20.40088 -15.54564 -15.50393 -15.48185 -15.39129 -11.30190 -11.26400 -11.22780 -11.21575 -11.21216 -11.20281 -11.19199 -11.18558 -11.17742 -11.17140 -11.17017 -11.16152 -11.15558 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503.8186 529.0725 558.3316 590.4315 593.0957 612.4141 643.0902 658.6097 670.8813 687.5373 699.5110 707.7945 761.8729 768.0719 779.7251 797.8459 820.9914 841.7467 845.8758 852.1931 884.8899 887.3995 925.5689 929.8385 943.7606 964.0943 975.2791 1007.5154 1028.2391 1039.0271 1046.2783 1050.0793 1069.6763 1098.4878 1110.0299 1137.0642 1151.8659 1154.4858 1174.7855 1178.0046 1203.8282 1212.7093 1216.6061 1227.3981 1262.2797 1278.1770 1296.8366 1302.5042 1313.1587 1333.9101 1340.0101 1349.3272 1366.5680 1377.4474 1393.0806 1410.6726 1426.3353 1443.2703 1478.9974 1494.7723 1507.5882 1530.7893 1563.8524 1565.2070 1605.6348 1618.2174 1630.4594 1631.7323 1635.2403 1637.3911 1641.3478 1651.4036 1656.4381 1659.0311 1694.4031 1705.8710 1720.4628 1750.6299 1783.4257 1810.1698 1819.6940 1885.9529 1929.6049 1941.1702 3193.7257 3225.3860 3231.5691 3259.0148 3278.3128 3290.4384 3292.5268 3305.0999 3325.6675 3338.3970 3359.3675 3374.6834 3378.4607 3380.6505 3403.6156 3427.0660 3438.4825 3847.8830 3911.0513 5.9457 5.1609 5.5260 5.8724 2.7665 1.4566 3.8005 5.1111 4.4623 5.0466 5.0407 6.0657 5.1112 4.6080 5.6171 5.6334 3.7396 1.2039 5.1235 5.8654 6.7651 6.2625 4.4562 4.6837 6.7158 1.5385 6.6388 4.0662 4.1236 3.1311 2.3407 4.1230 3.2230 4.1680 5.2488 6.8186 3.8672 4.9744 6.0095 5.2366 6.2724 3.6369 3.4234 1.4417 8.8106 6.0858 5.0105 4.0924 4.2934 1.6637 1.3016 1.9849 3.8511 4.7327 2.4657 3.3941 3.5688 2.1603 2.8011 3.1440 2.1570 2.9645 1.5014 3.4314 1.4517 1.3227 1.3202 5.2978 2.2701 3.5874 3.2470 3.1055 2.4708 2.2678 2.0060 1.9034 1.2772 1.2383 1.8380 1.6621 1.7191 3.1974 1.9361 3.1088 3.0664 3.4189 2.2037 1.6530 1.8026 1.7876 4.3121 1.3315 1.5863 1.2550 3.4443 1.5774 1.1857 2.2802 1.1486 1.0957 1.3346 1.1064 1.5221 1.0591 1.1774 2.0423 5.7107 1.9822 1.9718 7.6486 5.0042 5.4243 5.9013 11.3636 8.2320 9.5609 1.0459 1.0369 1.0626 1.0902 1.1037 1.1034 1.0913 1.0799 1.1045 1.0883 1.0909 1.1011 1.0972 1.0883 1.0955 1.0923 1.0943 1.0792 1.0793 0.0004 0.0009 0.0019 0.0057 0.0047 0.0033 0.0118 0.0200 0.0239 0.0308 0.0335 0.0473 0.0570 0.0774 0.1032 0.1343 0.1125 0.0411 0.1932 0.2486 0.3497 0.3600 0.2847 0.3176 0.4812 0.1437 0.6493 0.4525 0.4882 0.3922 0.2997 0.5793 0.4820 0.6874 0.9640 1.4005 0.8015 1.0992 1.4643 1.3383 1.6633 1.0129 0.9870 0.4255 3.0132 2.1153 1.7948 1.5348 1.7050 0.6945 0.5487 0.8493 1.7767 2.1958 1.2445 1.7290 1.8728 1.1831 1.5698 1.8804 1.3436 1.8856 0.9684 2.2293 0.9787 0.9404 0.9584 4.0357 1.7746 2.8171 2.6403 2.5391 2.1096 1.9650 1.7494 1.6894 1.1990 1.1919 1.8212 1.6614 1.7465 3.3519 2.0483 3.3349 3.3740 3.8220 2.5197 1.9381 2.1607 2.1939 5.5575 1.7529 2.1243 1.7328 4.9630 2.2769 1.8010 3.5180 1.7990 1.7189 2.1027 1.7477 2.4160 1.7017 1.9034 3.3119 9.6600 3.3985 3.4387 13.8109 9.3777 10.4720 11.5132 23.8137 18.0589 21.2265 6.2856 6.3554 6.5377 6.8226 6.9890 7.0389 6.9704 6.9500 7.1975 7.1462 7.2535 7.3881 7.3787 7.3281 7.4771 7.5585 7.6229 9.4147 9.7267 0.6523 3.0362 1.8008 1.9238 0.8827 0.7270 0.8025 3.6091 0.3127 1.4720 6.4944 7.1285 1.1590 7.0359 3.7309 5.0119 6.2076 1.1206 0.8222 16.1150 6.1645 1.9440 25.1673 7.0983 1.9826 89.7938 37.5176 7.9745 10.2340 2.2846 13.7345 3.3417 1.0302 11.0984 3.2597 32.4025 3.4486 3.7354 12.5541 44.1941 1.0077 24.3529 20.9981 90.4826 5.3685 13.6042 4.3720 6.7098 6.8029 2.3601 2.1753 132.4154 2.1711 12.5665 3.0794 20.4049 36.8813 13.1226 17.0912 11.5547 7.8051 34.6529 14.8860 3.0385 3.4718 1.7019 0.5943 20.0199 3.5319 9.5994 38.8678 46.6007 57.9223 9.3508 47.8150 55.2288 9.3562 37.1266 8.7269 31.7907 24.8829 80.0891 102.2987 65.2896 34.4980 156.1719 316.8690 46.8009 29.0240 70.8199 193.5947 53.4899 34.4760 24.9304 8.3987 75.8275 45.5189 239.5226 85.2884 89.0755 317.8509 40.4617 308.6416 3.9235 18.9646 80.4045 1560.1119 647.4432 191.3911 61.8114 111.9936 8.7752 60.5012 623.9054 306.3361 203.1570 78.0905 59.3823 29.4094 35.8974 13.3092 44.1190 14.4734 45.7241 18.3128 18.7387 25.1723 4.1072 55.4757 4.4403 14.8175 0.2704 1.4273 134.4464 41.6864 1.8892 1.3419 0.3543 1.6332 0.5236 1.1572 2.6525 1.3069 2.3439 3.8207 1.7811 1.4828 2.4410 0.4883 1.0092 0.3164 2.0257 0.5453 1.4521 2.4157 1.7363 4.0829 1.0929 1.6117 1.2196 2.0365 0.3907 2.0227 1.2105 2.6031 1.3615 0.6845 1.9356 1.7678 0.6349 2.8847 1.3911 6.4621 4.0212 6.9763 5.2372 3.3690 6.3343 14.6517 3.1510 24.2976 1.8202 4.0215 9.3006 3.9740 9.1692 0.6693 2.1276 1.0621 1.0179 14.9572 10.7169 8.4082 1.2328 12.0014 1.5012 38.1213 2.4140 12.1947 1.3097 2.5244 0.7321 8.3307 23.8363 2.2845 17.8937 12.5399 15.0561 10.2978 2.0181 8.7151 3.5482 8.9134 1.5603 27.7684 3.5756 5.7192 14.3404 3.8225 21.3839 37.8667 49.7184 5.5743 52.6429 17.8681 505.6421 24.7462 1.4347 10.4292 0.2891 3.9230 7.5278 9.2606 22.0039 34.3569 59.3510 25.6579 16.7847 9.0298 9.4322 31.7901 289.9870 14.4322 18.1324 99.7581 30.5573 46.2727 81.0633 30.6146 8.0391 110.9575 174.1733 132.9927 79.4283 67.6302 57.6130 88.4742 70.2314 38.9681 55.6574 67.2042 98.8573 25.3870 253.6509 88.6183 119.1132 46.2566 67.7038 88.4941 48.8671 0.7497 0.7465 0.7294 0.6883 0.7488 0.6861 0.5714 0.7274 0.6819 0.7063 0.7497 0.7466 0.7495 0.3733 0.4771 0.7368 0.2653 0.3999 0.6931 0.7381 0.3587 0.6739 0.6191 0.4832 0.7474 0.2371 0.7390 0.4043 0.3303 0.5409 0.3351 0.5088 0.6196 0.5991 0.7245 0.0857 0.4955 0.6544 0.2354 0.2212 0.7374 0.5430 0.2872 0.4750 0.2965 0.0950 0.5390 0.2576 0.3147 0.5258 0.5415 0.7483 0.5756 0.5370 0.4702 0.1899 0.4988 0.0426 0.5619 0.1927 0.6780 0.2033 0.4261 0.3822 0.4890 0.6227 0.3663 0.6774 0.1328 0.2053 0.6253 0.3767 0.7406 0.4761 0.2618 0.7231 0.7287 0.6866 0.7469 0.2759 0.4715 0.6752 0.5730 0.5931 0.6269 0.2243 0.1682 0.2656 0.2366 0.5444 0.2149 0.4453 0.3192 0.2661 0.7126 0.6297 0.7253 0.2902 0.5748 0.6529 0.4491 0.6654 0.2042 0.7370 0.4995 0.3591 0.3096 0.7428 0.3358 0.4181 0.4057 0.6846 0.7450 0.1394 0.4082 0.2013 0.1782 0.0332 0.0987 0.7134 0.6337 0.6231 0.3959 0.1317 0.7478 0.5087 0.6971 0.4446 0.1722 0.5095 0.1617 0.2785 0.2019 0.1427 0.2297 0.8570 0.8548 0.8436 0.8153 0.8563 0.8138 0.7273 0.8422 0.8109 0.8279 0.8569 0.8549 0.8568 0.5436 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6 6 6 6 6 6 6 7 6 16 6 8 7 6 6 6 6 6 6 6 6 8 7 6 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 31.97207 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 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 5231.6620 27064.4620 31633.8389 1.00000 0.00135 0.00235 -0.00136 1.00000 0.00218 -0.00234 -0.00218 0.99999 1 0.01656 0.00320 0.00274 0.34497 0.06668 0.05705 15.61 24.55 34.68 58.61 77.22 88.74 104.59 117.31 137.22 146.53 152.76 165.53 197.97 242.99 254.08 289.47 325.10 346.24 364.00 385.87 426.17 449.39 473.75 488.12 501.76 572.84 586.18 625.26 644.98 663.43 670.69 702.63 724.88 761.22 803.31 849.50 853.33 881.13 925.26 947.59 965.25 989.21 1006.44 1018.36 1096.17 1105.08 1121.85 1147.92 1181.22 1211.09 1217.03 1226.12 1273.16 1276.77 1331.69 1337.83 1357.86 1387.12 1403.21 1449.59 1479.41 1494.93 1505.36 1510.83 1539.03 1580.48 1597.09 1635.98 1657.28 1661.05 1690.25 1694.89 1732.04 1744.82 1750.42 1765.95 1816.14 1839.01 1865.86 1874.01 1889.34 1919.20 1927.98 1941.38 1966.19 1981.84 2004.33 2029.64 2052.18 2076.54 2127.95 2150.64 2169.08 2202.46 2250.03 2251.98 2310.15 2328.25 2345.87 2347.70 2352.75 2355.84 2361.53 2376.00 2383.25 2386.98 2437.87 2454.37 2475.36 2518.77 2565.95 2604.43 2618.13 2713.47 2776.27 2792.91 4595.06 4640.61 4649.51 4689.00 4716.76 4734.21 4737.21 4755.30 4784.89 4803.21 4833.38 4855.42 4860.85 4864.00 4897.04 4930.78 4947.21 5536.25 5627.13 0.395096 0.419219 0.420163 0.336808 -1608.064509 -1608.040386 -1608.039442 -1608.122798 2.795774D-04 MUNgauss RevisionA2.1 retrievium 20-May-2021 DUDE CCn1c(c2ccc(cc2nc1=S)C(=O)Nc3ccccc3CC(=O)NC)[O-] C41618028 RHF 6-31G(d) (6D,10F) C1 395.117787 |X|Y|Z| 53.143443 18.295030 120.463542 48.926725 18 6 7 15 3 |36.858105| |12.500884|36.858105| |7.657540|12.976212|53.358707| |5.948279|7.931437|18.837492|36.858105| |4.241671|5.112436|10.832919|13.060627|36.858105| |3.428112|3.897401|7.025341|7.658239|13.610351|36.858105| |2.809623|3.120125|5.406976|5.093495|7.928985|13.937604|36.858105| |2.679202|2.980839|5.231394|4.508342|6.884509|7.942162|13.460466|36.858105| |3.008983|3.416227|6.311283|5.106632|7.933042|6.867090|7.881802|13.913024|36.858105| |3.844219|4.580161|9.634604|7.811104|13.704562|7.835169|6.764380|7.855107|13.442363|36.858105| |4.225985|5.147337|11.011784|6.749373|7.880319|5.164202|4.569794|5.230977|7.988374|14.079199|53.358707| |5.648571|7.577412|18.368037|7.766873|6.867949|4.565918|3.830126|4.032476|5.316117|8.280885|19.897019|36.858105| |5.203716|6.274643|9.565270|4.747189|4.235752|3.230974|2.860341|3.037406|3.799357|4.885449|9.838346|11.050154|388.023441| |2.225478|2.425413|4.048877|3.326239|4.462074|5.018494|7.439534|12.670910|7.777035|5.045170|5.366932|3.161932|18.180294|36.858105| |2.111103|2.277934|3.760360|2.970431|3.819271|4.004784|5.245605|8.027338|6.810803|4.527137|5.168894|3.028560|17.985431|15.858463|73.516695| |2.010286|2.179497|3.535789|2.938754|3.773282|4.487317|6.591907|7.829865|5.235178|3.937796|4.320516|2.673267|15.693012|13.916123|15.053889|53.358707| |1.753759|1.880122|2.975536|2.414714|2.952949|3.376089|4.448547|5.036861|3.898008|3.089547|3.570339|2.258203|13.710724|7.726463|12.010179|18.401038|36.858105| |1.647880|1.770252|2.783298|2.203170|2.645929|2.891767|3.619109|4.255763|3.580049|2.850019|3.405210|2.151607|13.342344|6.271895|11.638640|10.617068|13.688349|36.858105| |1.473012|1.568837|2.424009|1.901032|2.222073|2.405496|2.895471|3.260292|2.849090|2.363786|2.891801|1.864612|11.798008|4.341276|8.140520|7.000343|7.909700|13.787849|36.858105| |1.397311|1.476205|2.259313|1.784069|2.062177|2.263534|2.700008|2.912922|2.523912|2.144199|2.619426|1.713369|10.857845|3.713185|6.667374|6.176213|6.828411|7.935017|13.754190|36.858105| |1.459917|1.537912|2.358367|1.890670|2.197848|2.474064|2.996877|3.131794|2.629305|2.241150|2.692856|1.765841|11.054471|3.962549|6.746861|7.032682|7.928129|6.910220|7.985744|13.787613|36.858105| |1.630477|1.726649|2.685838|2.188139|2.606527|3.015987|3.827180|3.981633|3.169813|2.642384|3.092119|2.003677|12.292528|5.262580|8.363185|10.712289|13.633357|7.910643|6.851703|7.881153|13.704672|36.858105| |1.690340|1.775850|2.750331|2.284054|2.706497|3.244937|4.100223|3.920306|3.076090|2.643451|3.057637|2.008452|12.212198|4.691807|7.130073|9.002748|7.488010|4.996468|4.433450|5.019548|7.586884|12.553065|36.858105| |1.708886|1.813035|2.790224|2.347872|2.753267|3.378187|4.171541|3.740882|2.950573|2.610422|3.007635|2.001816|12.114536|4.147697|6.144528|7.783907|5.773775|4.180950|3.726735|4.089087|5.540132|7.533007|12.527790|36.858105| |1.842318|1.985287|3.085834|2.634673|3.139037|3.962875|5.003653|4.303529|3.312632|2.932773|3.318509|2.199657|13.115817|4.588004|6.509001|8.720173|5.731919|4.194811|3.578825|3.695461|4.620532|6.259462|7.985234|15.797389|73.516695| |1.567992|1.650479|2.494127|2.079699|2.365611|2.835479|3.306742|2.976597|2.453733|2.230861|2.625416|1.777710|10.922110|3.208219|4.953370|5.553869|4.238248|3.364573|3.175942|3.594000|4.725613|5.444240|7.808706|14.145065|15.171616|53.358707| |1.533270|1.621461|2.422028|2.019938|2.252491|2.680690|3.008650|2.672048|2.253457|2.097192|2.489112|1.708151|10.541343|2.778976|4.315914|4.621977|3.416947|2.850427|2.704089|2.972996|3.631896|4.018310|5.008134|7.809718|12.315171|17.914765|36.858105| |5.868882|7.165840|11.450787|15.714795|8.108118|6.698130|4.526537|3.810026|4.013808|5.346343|6.427476|5.352259|27.249953|2.934864|4.641639|3.667691|2.248192|2.036679|1.779248|1.693129|1.808440|2.082210|2.213391|2.314515|4.607547|2.834318|2.051531|73.516695| |17.590622|8.840964|9.400013|5.195391|4.015645|3.226620|2.717532|2.662618|3.047122|3.857326|6.030944|5.947002|42.499175|2.231902|3.821197|2.712152|1.745770|1.651430|1.477342|1.396264|1.451779|1.616796|1.664114|1.661853|3.163691|2.070395|1.475754|8.509788|0.500000| |17.506785|8.852254|7.584007|4.618786|3.472763|2.927475|2.451126|2.336352|2.580319|3.179266|4.712185|4.428721|31.294221|1.981185|3.354477|2.468232|1.601016|1.511307|1.362625|1.297960|1.353239|1.499270|1.554036|1.577579|3.011118|1.989060|1.438781|8.507762|0.300704|0.500000| |17.569652|8.814050|9.408171|6.344317|4.486569|3.727609|2.997504|2.784608|3.055293|3.869301|5.460226|5.006967|30.499697|2.297041|3.833715|2.841134|1.812450|1.683737|1.503176|1.434666|1.511538|1.696800|1.781235|1.803092|3.449947|2.252746|1.615800|12.094751|0.299230|0.300833|0.500000| |8.870553|17.660622|12.597074|7.713951|4.904703|3.932420|3.103456|2.879120|3.190839|4.157074|5.940776|5.761026|33.932519|2.350281|3.874685|2.928338|1.857255|1.738949|1.544767|1.461426|1.529251|1.717375|1.778977|1.842421|3.609449|2.295102|1.674471|14.734672|0.173811|0.213057|0.212733|0.500000| |8.864961|17.732961|12.565818|5.878050|4.310946|3.360189|2.798030|2.746412|3.182547|4.143441|6.694365|7.333190|53.387460|2.281663|3.862961|2.789116|1.786489|1.703960|1.517206|1.421389|1.468090|1.635377|1.663282|1.693582|3.287494|2.104469|1.521014|9.307919|0.213181|0.212717|0.173554|0.301074|0.500000| 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|1.408103|1.499952|2.304836|1.784951|2.063205|2.191490|2.580701|2.921245|2.640995|2.215362|2.760298|1.786470|11.459636|3.758302|7.269103|5.678183|5.640020|8.956581|17.711628|8.906251|5.662284|4.940561|3.545974|3.093462|5.364550|3.691040|2.374968|2.963843|0.039359|0.036303|0.039676|0.040920|0.040581|0.056016|0.073702|0.077014|0.100375|0.215815|0.500000| |1.295593|1.363059|2.066823|1.620833|1.847223|2.007924|2.343954|2.503394|2.216013|1.915747|2.370803|1.565750|10.034943|3.078581|5.578429|4.916706|4.928393|5.639568|8.888873|17.711797|8.918495|5.621068|4.100021|3.478121|5.590920|4.367287|2.721096|2.748158|0.035991|0.033600|0.036882|0.037509|0.036584|0.052673|0.069489|0.062376|0.092019|0.124053|0.213850|0.500000| 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