# mdrun is part of G R O M A C S:
#
# Groningen Machine for Chemical Simulation
#
@    title "dH/d\xl\f{}  and \xD\f{}H"
@    xaxis  label "Time (ps)"
@    yaxis  label "dH/d\xl\f{}  and \xD\f{}H (kJ/mol [\xl\f{}]\S-1\N)"
@TYPE xy
@ view 0.15, 0.15, 0.75, 0.85
@ legend on
@ legend box on
@ legend loctype view
@ legend 0.78, 0.8
@ legend length 2
@ s0 legend "Energy (kJ/mol)"
@ s1 legend "dH/d\xl\f{} coul-lambda = 1.0"
@ s2 legend "dH/d\xl\f{} vdw-lambda = 0.5"
@ s3 legend "\xD\f{}H \xl\f{} to (0, 0)"
@ s4 legend "\xD\f{}H \xl\f{} to (0.2, 0)"
@ s5 legend "\xD\f{}H \xl\f{} to (0.5, 0)"
@ s6 legend "\xD\f{}H \xl\f{} to (1, 0)"
@ s7 legend "\xD\f{}H \xl\f{} to (1, 0.3)"
@ s8 legend "\xD\f{}H \xl\f{} to (1, 0.5)"
@ s9 legend "\xD\f{}H \xl\f{} to (1, 0.65)"
@ s10 legend "\xD\f{}H \xl\f{} to (1, 0.75)"
@ s11 legend "\xD\f{}H \xl\f{} to (1, 0.85)"
@ s12 legend "\xD\f{}H \xl\f{} to (1, 0.9)"
@ s13 legend "\xD\f{}H \xl\f{} to (1, 1)"
0.0000 -28931.628857 79.8439 58.2303 -74.5593 -58.5905 -34.6374 5.2846 -8.6542 0.0000 9.7804 17.1551 24.9664 28.9905 37.2086
1.0000 -28968.945240 8.4372 -1.2347 130.1396 131.8270 134.3581 138.5767 10.5009 0.0000 3.2014 8.0428 14.2441 17.7150 25.1997
2.0000 -29007.981144 -2.5821 -30.0050 254.0078 253.4913 252.7167 251.4256 21.4875 0.0000 0.3737 4.4313 10.3464 13.8017 21.4329
3.0000 -29037.205290 5.1964 52.3296 11.8272 12.8665 14.4254 17.0236 -7.0559 0.0000 8.9839 15.8764 23.2144 27.0017 34.7428
4.0000 -29037.739700 11.7768 46.3391 37.9706 40.3260 43.8590 49.7474 -4.2064 0.0000 8.5958 15.6292 23.3054 27.3153 35.5797
5.0000 -29040.056616 27.2190 44.7173 15.4382 20.8820 29.0477 42.6571 -4.1277 0.0000 8.2911 15.0777 22.4884 26.3610 34.3453
6.0000 -29062.279408 -2.3576 37.0175 50.0443 49.5727 48.8655 47.6867 -1.7266 0.0000 7.5392 14.1976 21.7039 25.6918 34.0145
7.0000 -29075.493338 -8.0195 2.8962 135.1300 133.5261 131.1203 127.1105 8.9246 0.0000 3.5643 8.4381 14.5629 17.9653 25.2673
8.0000 -29084.289813 12.8815 39.8507 24.6106 27.1869 31.0513 37.4921 -2.9567 0.0000 7.7338 14.3306 21.6730 25.5498 33.6058
9.0000 -29108.287817 13.0962 20.8244 84.6185 87.2378 91.1666 97.7147 3.6523 0.0000 5.6744 11.4838 18.3013 21.9825 29.7402
10.0000 -29113.414280 12.1205 -136.7570 15407.1975 15409.6216 15413.2578 15419.3180 68.6783 0.0000 -10.5267 -10.4484 -7.2687 -4.8887 0.9776
11.0000 -29087.258791 2.1456 10.7652 153.0068 153.4359 154.0796 155.1523 7.5199 0.0000 4.7298 10.3611 17.2352 21.0113 29.0609
12.0000 -29058.776926 9.8537 65.9298 -9.9283 -7.9576 -5.0015 -0.0746 -10.4339 0.0000 10.8338 18.8190 27.1862 31.4716 40.1846
13.0000 -29063.585915 2.2120 48.4649 34.4989 34.9413 35.6049 36.7109 -4.9754 0.0000 8.8420 15.9941 23.7734 27.8315 36.1889
14.0000 -29068.677034 4.4685 14.3982 111.8253 112.7190 114.0595 116.2938 6.2803 0.0000 5.1730 11.0242 18.0769 21.9290 30.1078
15.0000 -29060.447868 7.9737 -26.9042 449.6973 451.2921 453.6842 457.6711 21.4184 0.0000 0.6640 4.6962 10.4387 13.7640 21.0682
16.0000 -29046.954051 6.2998 20.5411 135.2799 136.5399 138.4298 141.5797 4.1599 0.0000 5.5940 11.2571 17.8428 21.3789 28.7964
17.0000 -29035.016034 10.8074 19.3629 103.7328 105.8943 109.1365 114.5402 4.4204 0.0000 5.5792 11.4177 18.3087 22.0388 29.9128
18.0000 -29019.859619 14.5761 9.7110 425.1334 428.0486 432.4215 439.7095 10.5413 0.0000 4.7950 10.4325 17.1634 20.8078 28.4828
19.0000 -29002.740941 19.4855 -30.9100 722.8186 726.7157 732.5613 742.3041 23.5929 0.0000 0.2842 4.1861 9.8321 13.1151 20.3403
20.0000 -28997.638661 7.1584 16.0831 82.8809 84.3126 86.4602 90.0394 4.9345 0.0000 5.2180 10.9844 17.9300 21.7287 29.8089
21.0000 -28998.099872 5.1001 30.4290 67.5068 68.5268 70.0568 72.6068 0.0849 0.0000 6.5721 12.5471 19.3134 22.9098 30.4113
22.0000 -29049.988600 18.6408 -7.7599 351.2084 354.9366 360.5289 369.8493 16.6294 0.0000 3.0988 8.3437 15.0469 18.7752 26.7595
23.0000 -29085.031163 23.9931 -35.3389 1192.0706 1196.8692 1204.0672 1216.0637 28.0975 0.0000 0.1174 4.1105 9.8374 13.1426 20.3673
24.0000 -29077.458779 -10.2532 -20.6518 248.1569 246.1063 243.0303 237.9037 17.3836 0.0000 0.9136 4.5988 9.7472 12.7076 19.1804
25.0000 -29064.390768 -8.6665 41.0587 46.5352 44.8019 42.2020 37.8687 -3.5651 0.0000 7.7187 14.1160 21.1406 24.8223 32.4294
26.0000 -29068.481776 24.1287 48.5036 6.4186 11.2444 18.4830 30.5473 -5.6022 0.0000 8.6304 15.4639 22.8336 26.6621 34.5237
27.0000 -29060.711374 23.2444 -4.0712 152.4585 157.1074 164.0807 175.7029 12.4958 0.0000 3.1303 8.1678 14.6630 18.3041 26.1589
28.0000 -29022.805031 23.6002 1.0400 214.4804 219.2004 226.2805 238.0805 11.5635 0.0000 3.7546 9.0506 15.7018 19.3898 27.2893
29.0000 -28967.569037 26.5878 4.1146 670.9639 676.2814 684.2578 697.5517 12.4126 0.0000 4.2596 9.8294 16.6736 20.4304 28.4210
30.0000 -28963.772873 16.4614 30.5920 36.6795 39.9718 44.9102 53.1409 -0.4231 0.0000 6.5409 12.4860 19.2398 22.8380 30.3585
31.0000 -28964.268270 27.2337 44.1338 9.4300 14.8767 23.0469 36.6637 -4.1488 0.0000 8.1855 14.8954 22.2303 26.0657 33.9773
32.0000 -28994.267976 -8.0926 37.1948 51.8718 50.2532 47.8255 43.7792 -2.2721 0.0000 7.3477 13.6805 20.7444 24.4759 32.2303
33.0000 -29027.985218 6.9212 41.0138 82.0583 83.4425 85.5189 88.9795 -2.3237 0.0000 7.9470 14.6323 21.9828 25.8337 33.7836
34.0000 -29057.201233 23.8853 9.2606 630.5342 635.3113 642.4769 654.4196 10.2464 0.0000 4.6139 10.0634 16.5906 20.1322 27.6041
35.0000 -29084.399117 30.3723 -34.2175 302437.6067 302443.6812 302452.7928 302467.9790 32.8752 0.0000 0.6918 5.1745 11.3511 14.8621 22.4640
36.0000 -29058.779399 19.8324 21.8730 64.0765 68.0430 73.9927 83.9090 3.1548 0.0000 5.8475 11.8318 18.8869 22.7096 30.7911
37.0000 -29027.627385 15.8459 24.4028 75.7130 78.8821 83.6359 91.5589 2.7368 0.0000 6.1364 12.1864 19.2041 22.9728 30.8850
38.0000 -28968.326860 21.5995 -4.9535 123.0518 127.3717 133.8515 144.6513 11.9263 0.0000 2.8809 7.6992 13.9726 17.5054 25.1508
39.0000 -28921.244907 -11.7391 2.1032 152.2861 149.9383 146.4166 140.5470 9.5520 0.0000 3.5598 8.5101 14.7450 18.2107 25.6508
40.0000 -28889.216341 30.6026 57.4393 -31.9773 -25.8568 -16.6760 -1.3746 -9.2255 0.0000 9.3950 16.2904 23.5056 27.1990 34.7075
41.0000 -28875.490105 -11.5849 40.9853 58.5084 56.1914 52.7160 46.9236 -2.9934 0.0000 7.8776 14.5123 21.8383 25.6878 33.6554
42.0000 -28896.234137 17.8101 -22.8629 381.8905 385.4525 390.7956 399.7006 19.2654 0.0000 0.9031 4.8222 10.3261 13.4992 20.4521
43.0000 -28959.340777 -2.3484 -64.4920 5532.2481 5531.7784 5531.0739 5529.8997 38.7655 0.0000 -3.1442 -0.5439 4.1285 6.9926 13.4560
44.0000 -29003.272800 8.4972 53.9983 1.0231 2.7226 5.2717 9.5203 -7.7953 0.0000 9.1134 16.0006 23.2902 27.0419 34.6956
45.0000 -29037.827165 16.6452 -26.4487 1521.7695 1525.0986 1530.0921 1538.4147 24.2927 0.0000 1.1384 5.6858 11.9807 15.5853 23.4451
46.0000 -29083.010591 27.9593 37.6605 12.5636 18.1555 26.5432 40.5229 -2.3864 0.0000 7.4496 13.8928 21.1001 24.9146 32.8537
47.0000 -29119.527024 11.7624 35.6628 66.4424 68.7948 72.3236 78.2048 -1.0569 0.0000 7.2856 13.6674 20.7990 24.5658 32.3880
48.0000 -29103.678346 15.5790 49.0954 -0.3861 2.7297 7.4034 15.1929 -6.5318 0.0000 8.4829 15.0398 22.0501 25.6772 33.1059
49.0000 -29025.720488 10.2195 5.8467 135.5790 137.6229 140.6887 145.7984 8.2151 0.0000 3.8920 8.8756 15.0486 18.4579 25.7481
50.0000 -28931.770410 8.4053 4.3172 159.8703 161.5514 164.0730 168.2756 9.7491 0.0000 3.9556 9.1673 15.6272 19.1900 26.7943
51.0000 -28854.447487 29.3256 60.4824 -26.4566 -20.5915 -11.7938 2.8690 -9.1532 0.0000 10.1135 17.7123 25.7532 29.8944 38.3512
52.0000 -28787.688417 0.2100 16.6034 98.7862 98.8282 98.8912 98.9962 4.9549 0.0000 5.2448 10.9494 17.7660 21.4772 29.3425
53.0000 -28793.428994 1.5084 33.5414 81.3330 81.6347 82.0872 82.8414 -0.1036 0.0000 7.1830 13.6876 21.0520 24.9678 33.1393
54.0000 -28871.975905 29.6720 24.0733 47.6554 53.5899 62.4915 77.3275 2.1729 0.0000 5.9470 11.7874 18.5734 22.2238 29.9004
55.0000 -29013.860427 16.3512 2.8886 126.5051 129.7753 134.6807 142.8563 9.4459 0.0000 3.6630 8.6572 14.9143 18.3837 25.8180
56.0000 -29129.398043 10.1104 32.9752 43.1734 45.1955 48.2286 53.2839 -1.0367 0.0000 6.8247 12.8904 19.7248 23.3517 30.9112
57.0000 -29150.558857 6.8811 3.4951 148.5438 149.9201 151.9844 155.4250 10.2342 0.0000 4.0517 9.5425 16.4148 20.2240 28.3847
58.0000 -29065.926032 -28.1223 -19.4579 2258.9100 2253.2855 2244.8488 2230.7877 21.9905 0.0000 1.7741 6.3883 12.5541 16.0380 23.5702
59.0000 -28963.096862 5.3041 23.2926 63.1345 64.1954 65.7866 68.4387 2.0077 0.0000 5.7879 11.5153 18.2035 21.8123 29.4207
60.0000 -28830.163397 3.3415 -23.3443 306.9993 307.6676 308.6700 310.3407 20.1796 0.0000 1.2012 5.6398 11.8393 15.4106 23.2370
61.0000 -28728.467015 15.1874 7.9210 305.3276 308.3651 312.9213 320.5151 10.1276 0.0000 4.5285 10.0661 16.7816 20.4480 28.2187
62.0000 -28694.305079 38.5859 16.9925 67.9970 75.7142 87.2899 106.5829 5.0895 0.0000 5.3123 11.0427 17.8560 21.5542 29.3722
63.0000 -28771.523071 18.4638 -33.3271 457.2531 460.9459 466.4850 475.7169 23.9984 0.0000 -0.0407 3.6657 9.1142 12.2952 19.3070
64.0000 -28928.939048 7.2259 -3.7831 210.6264 212.0716 214.2394 217.8523 12.6371 0.0000 3.0066 7.7535 13.8087 17.1828 24.4273
65.0000 -29092.834900 3.5056 42.2452 33.0231 33.7242 34.7758 36.5286 -3.5070 0.0000 8.0542 14.8268 22.3209 26.2659 34.4453
66.0000 -29228.471694 -2.3538 33.1283 260.4809 260.0101 259.3040 258.1271 1.3510 0.0000 7.1724 13.5960 20.7752 24.5604 32.4037
67.0000 -29293.565526 31.5197 -76.1351 474.4169 480.7208 490.1767 505.9366 38.5021 0.0000 -4.6251 -2.5652 1.9079 4.7789 11.4273
68.0000 -29258.713026 28.4162 28.6743 47.0764 52.7596 61.2845 75.4926 0.7968 0.0000 6.4528 12.4718 19.3493 23.0204 30.7000
69.0000 -29146.170043 12.0689 -5.6266 212.8458 215.2596 218.8802 224.9147 14.2617 0.0000 3.2698 8.6725 15.6575 19.5763 28.0338
70.0000 -28974.387773 1.2963 30.2266 86.1302 86.3895 86.7784 87.4265 0.3685 0.0000 6.5709 12.5534 19.3231 22.9190 30.4148
71.0000 -28789.298180 7.3188 55.9595 4.7506 6.2143 8.4100 12.0694 -7.8604 0.0000 9.5370 16.8213 24.5746 28.5780 36.7660
72.0000 -28639.839408 18.0055 -0.7107 119.1813 122.7824 128.1841 137.1869 10.3816 0.0000 3.2729 8.1548 14.3921 17.8798 25.3958
73.0000 -28584.097981 23.5715 6.8046 97.1172 101.8315 108.9030 120.6887 7.8487 0.0000 4.0606 9.1977 15.5552 19.0663 26.5747
74.0000 -28635.928442 31.3110 34.2716 98.1370 104.3992 113.7925 129.4480 -0.2240 0.0000 7.0613 13.2146 20.0363 23.6196 31.0253
75.0000 -28791.402355 19.1044 -14.1613 147.5775 151.3984 157.1297 166.6819 14.4007 0.0000 1.7028 5.9076 11.6652 14.9695 22.2065
76.0000 -28982.611428 29.4391 -8.8755 168.7627 174.6505 183.4822 198.2018 13.5767 0.0000 2.3473 6.7811 12.6135 15.9047 23.0305
77.0000 -29188.197387 30.1315 8.4887 108.0846 114.1109 123.1503 138.2161 7.8533 0.0000 4.2903 9.5069 15.8686 19.3546 26.7644
78.0000 -29346.551651 17.7927 13.3668 128.8227 132.3812 137.7190 146.6154 6.4442 0.0000 4.7893 10.1261 16.4864 19.9366 27.2214
79.0000 -29385.140901 14.4092 55.2730 4.0289 6.9108 11.2335 18.4381 -7.6983 0.0000 9.3737 16.4719 23.9797 27.8407 35.7108
80.0000 -29274.569878 4.0070 43.6122 47.5165 48.3179 49.5200 51.5235 -3.6642 0.0000 8.1962 14.9781 22.4170 26.3136 34.3622
81.0000 -29093.692754 -4.1798 -49.3177 1912.8949 1912.0590 1910.8050 1908.7151 33.0514 0.0000 -1.2710 2.3807 8.0759 11.4529 18.9545
82.0000 -28885.310462 15.8295 39.5538 14.9609 18.1268 22.8757 30.7904 -3.3741 0.0000 7.5374 13.8836 20.9161 24.6218 32.3122
83.0000 -28683.667832 26.0430 6.7734 187.2177 192.4263 200.2392 213.2607 9.1513 0.0000 4.2091 9.4848 15.9518 19.5026 27.0600
84.0000 -28558.829362 -0.4456 -33.7736 222.8501 222.7610 222.6274 222.4046 21.3398 0.0000 -0.3238 3.2287 8.6637 11.8935 19.1055
85.0000 -28501.698593 19.1240 -40.9319 921.2289 925.0537 930.7909 940.3529 27.9634 0.0000 -0.5675 3.2602 9.0683 12.4958 20.1028
86.0000 -28568.397666 17.0836 -9.1090 178.0924 181.5091 186.6342 195.1760 14.1449 0.0000 2.5768 7.4114 13.7935 17.4041 25.2391
87.0000 -28764.767570 5.7581 -57.7016 332.8964 334.0480 335.7754 338.6545 30.8645 0.0000 -2.5706 0.4820 5.8721 9.1967 16.7628
88.0000 -29069.585226 7.3894 13.6987 88.0082 89.4861 91.7029 95.3976 5.5709 0.0000 4.8955 10.4697 17.2319 20.9410 28.8452
89.0000 -29383.934552 4.5498 11.8235 194.0539 194.9638 196.3287 198.6036 8.5058 0.0000 5.0440 10.9176 17.9888 21.8408 29.9960
90.0000 -29588.550942 45.3493 -14.4174 610.1506 619.2205 632.8253 655.4999 18.1192 0.0000 2.2335 7.0837 13.5440 17.2035 25.1432
91.0000 -29643.558648 9.4276 -55.9437 755.8577 757.7433 760.5715 765.2853 31.7307 0.0000 -2.4700 0.3776 5.3503 8.3988 15.3037
92.0000 -29559.302793 7.9448 27.2342 83.0055 84.5944 86.9779 90.9503 1.6015 0.0000 6.3578 12.3941 19.3197 23.0220 30.7723
93.0000 -29352.620580 0.6754 33.5838 43.3798 43.5148 43.7175 44.0552 -1.8504 0.0000 6.6634 12.4058 18.7973 22.1680 29.1613
94.0000 -29059.044819 13.3291 43.7864 13.0559 15.7217 19.7204 26.3850 -4.5376 0.0000 8.0571 14.6560 21.8943 25.6904 33.5431
95.0000 -28759.828694 45.1260 38.0804 -17.7205 -8.6953 4.8425 27.4055 -3.5636 0.0000 7.1304 13.0469 19.5644 22.9887 30.0806
96.0000 -28514.487469 3.2906 40.8248 35.9504 36.6085 37.5956 39.2409 -3.4908 0.0000 7.6766 14.0326 21.0036 24.6540 32.1906
97.0000 -28407.274601 2.0513 -11.4149 145.1314 145.5417 146.1570 147.1827 13.3762 0.0000 2.0107 6.3489 12.2074 15.5534 22.8596
98.0000 -28437.131800 9.7974 32.9639 60.3251 62.2846 65.2238 70.1225 0.1402 0.0000 7.2012 13.8164 21.3475 25.3623 33.7549
99.0000 -28633.371854 -6.0002 27.3711 69.5903 68.3903 66.5902 63.5902 1.0114 0.0000 6.3317 12.3611 19.3155 23.0464 30.8809
100.0000 -28904.079706 23.8438 -38.9574 282.4140 287.1828 294.3359 306.2578 24.2800 0.0000 -0.8824 2.3261 7.3371 10.3185 16.9620
101.0000 -29195.784419 33.8648 16.3003 147.2131 153.9861 164.1455 181.0779 5.9183 0.0000 5.1771 10.7193 17.2553 20.7854 28.2189
102.0000 -29409.519384 12.3719 -4.9205 142.2991 144.7735 148.4851 154.6710 12.0408 0.0000 2.8637 7.6325 13.8252 17.3075 24.8354
103.0000 -29491.870341 8.8107 -7.5320 159.5125 161.2746 163.9178 168.3232 12.5205 0.0000 2.4284 6.8693 12.7160 16.0211 23.1901
104.0000 -29409.942836 12.1446 -23.3614 238.8148 241.2437 244.8871 250.9594 19.5950 0.0000 1.2544 5.8484 12.3072 16.0423 24.2533
105.0000 -29222.957797 8.7083 18.3327 98.6946 100.4363 103.0487 107.4029 5.1188 0.0000 5.6355 11.6862 18.8763 22.7785 31.0273
106.0000 -29015.166811 -21.3346 15.3826 127.5261 123.2592 116.8588 106.1914 5.1285 0.0000 4.9824 10.4287 16.9323 20.4701 27.9614
107.0000 -28818.620062 13.1087 36.2844 57.3656 59.9874 63.9200 70.4743 -0.8245 0.0000 7.5849 14.3639 22.0135 26.0756 34.5457
108.0000 -28645.477583 22.6431 30.6173 35.0223 39.5509 46.3438 57.6653 -0.5443 0.0000 6.4668 12.2880 18.8739 22.3753 29.6828
109.0000 -28577.156469 -1.1539 35.7590 39.9811 39.7503 39.4042 38.8272 -2.6441 0.0000 6.8779 12.6794 19.0925 22.4647 29.4488
110.0000 -28612.465709 2.1318 -23.6414 953.1593 953.5856 954.2252 955.2910 22.3310 0.0000 1.2159 5.5568 11.5204 14.9254 22.3355
111.0000 -28767.797222 34.1080 -52.5735 40109.8631 40116.6847 40126.9171 40143.9711 38.6081 0.0000 -1.4929 1.9134 7.1514 10.2222 16.9759
112.0000 -28992.058193 26.0139 17.9030 164.1818 169.3846 177.1888 190.1957 6.0170 0.0000 5.4731 11.2246 17.9543 21.5735 29.1693
113.0000 -29235.913901 23.9563 -60.6273 421.9544 426.7457 433.9326 445.9107 32.7479 0.0000 -2.9661 -0.2670 4.6485 7.6917 14.6170
114.0000 -29447.949447 40.2584 38.4104 3.7419 11.7936 23.8711 44.0002 -2.1053 0.0000 7.7235 14.4860 22.0865 26.1183 34.5237
115.0000 -29554.845608 34.2520 -55.5795 336.7221 343.5725 353.8481 370.9741 30.9522 0.0000 -2.3185 0.7676 6.0732 9.3160 16.6514
116.0000 -29538.032564 2.5544 36.2621 57.1971 57.7079 58.4743 59.7515 -0.8318 0.0000 7.6435 14.5319 22.3388 26.4943 35.1752
117.0000 -29393.142564 11.4170 14.8410 156.5271 158.8105 162.2356 167.9441 6.9614 0.0000 5.2833 11.1767 18.2158 22.0401 30.1257
118.0000 -29149.053672 6.6648 -21.2035 957.3876 958.7205 960.7200 964.0524 21.8498 0.0000 1.6507 6.3566 12.7341 16.3605 24.2359
119.0000 -28847.577870 3.7719 38.1417 75.9643 76.7187 77.8502 79.7362 -0.9731 0.0000 7.8700 14.8173 22.6059 26.7262 35.2926
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498.0000 -29097.901136 53.4907 14.2454 45.1221 55.8203 71.8675 98.6128 5.8965 0.0000 5.1263 10.9708 18.0580 21.9433 30.2182
499.0000 -29034.861362 41.6496 30.8383 88.4282 96.7581 109.2530 130.0778 1.6816 0.0000 7.0228 13.5572 20.9812 24.9285 33.1577
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