openbabel-ruby 3.1.1.2-aarch64-linux

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Files changed (764) hide show
  1. checksums.yaml +7 -0
  2. data/Rakefile +278 -0
  3. data/ext/openbabel/extconf.rb +69 -0
  4. data/ext/openbabel/patches/CMakeLists.txt +739 -0
  5. data/ext/openbabel/patches/scripts/CMakeLists.txt +239 -0
  6. data/lib/openbabel/3.1.0/data/3.1.1/MACCS.txt +199 -0
  7. data/lib/openbabel/3.1.0/data/3.1.1/SMARTS_InteLigand.txt +983 -0
  8. data/lib/openbabel/3.1.0/data/3.1.1/UFF.prm +278 -0
  9. data/lib/openbabel/3.1.0/data/3.1.1/atomization-energies.txt +9920 -0
  10. data/lib/openbabel/3.1.0/data/3.1.1/atomtyp.txt +258 -0
  11. data/lib/openbabel/3.1.0/data/3.1.1/babel_povray3.inc +1229 -0
  12. data/lib/openbabel/3.1.0/data/3.1.1/bondtyp.txt +113 -0
  13. data/lib/openbabel/3.1.0/data/3.1.1/eem.txt +22 -0
  14. data/lib/openbabel/3.1.0/data/3.1.1/eem2015ba.txt +18 -0
  15. data/lib/openbabel/3.1.0/data/3.1.1/eem2015bm.txt +18 -0
  16. data/lib/openbabel/3.1.0/data/3.1.1/eem2015bn.txt +18 -0
  17. data/lib/openbabel/3.1.0/data/3.1.1/eem2015ha.txt +18 -0
  18. data/lib/openbabel/3.1.0/data/3.1.1/eem2015hm.txt +18 -0
  19. data/lib/openbabel/3.1.0/data/3.1.1/eem2015hn.txt +18 -0
  20. data/lib/openbabel/3.1.0/data/3.1.1/eqeqIonizations.txt +100 -0
  21. data/lib/openbabel/3.1.0/data/3.1.1/gaff.dat +5839 -0
  22. data/lib/openbabel/3.1.0/data/3.1.1/gaff.prm +447 -0
  23. data/lib/openbabel/3.1.0/data/3.1.1/ghemical.prm +476 -0
  24. data/lib/openbabel/3.1.0/data/3.1.1/logp.txt +169 -0
  25. data/lib/openbabel/3.1.0/data/3.1.1/mmff94.ff +28 -0
  26. data/lib/openbabel/3.1.0/data/3.1.1/mmff94s.ff +28 -0
  27. data/lib/openbabel/3.1.0/data/3.1.1/mmffang.par +2354 -0
  28. data/lib/openbabel/3.1.0/data/3.1.1/mmffbndk.par +68 -0
  29. data/lib/openbabel/3.1.0/data/3.1.1/mmffbond.par +507 -0
  30. data/lib/openbabel/3.1.0/data/3.1.1/mmffchg.par +512 -0
  31. data/lib/openbabel/3.1.0/data/3.1.1/mmffdef.par +192 -0
  32. data/lib/openbabel/3.1.0/data/3.1.1/mmffdfsb.par +39 -0
  33. data/lib/openbabel/3.1.0/data/3.1.1/mmffoop.par +127 -0
  34. data/lib/openbabel/3.1.0/data/3.1.1/mmffpbci.par +106 -0
  35. data/lib/openbabel/3.1.0/data/3.1.1/mmffprop.par +103 -0
  36. data/lib/openbabel/3.1.0/data/3.1.1/mmffs_oop.par +128 -0
  37. data/lib/openbabel/3.1.0/data/3.1.1/mmffs_tor.par +939 -0
  38. data/lib/openbabel/3.1.0/data/3.1.1/mmffstbn.par +292 -0
  39. data/lib/openbabel/3.1.0/data/3.1.1/mmfftor.par +938 -0
  40. data/lib/openbabel/3.1.0/data/3.1.1/mmffvdw.par +105 -0
  41. data/lib/openbabel/3.1.0/data/3.1.1/mpC.txt +177 -0
  42. data/lib/openbabel/3.1.0/data/3.1.1/mr.txt +168 -0
  43. data/lib/openbabel/3.1.0/data/3.1.1/patterns.txt +76 -0
  44. data/lib/openbabel/3.1.0/data/3.1.1/phmodel.txt +180 -0
  45. data/lib/openbabel/3.1.0/data/3.1.1/plugindefines.txt +75 -0
  46. data/lib/openbabel/3.1.0/data/3.1.1/psa.txt +68 -0
  47. data/lib/openbabel/3.1.0/data/3.1.1/qeq.txt +116 -0
  48. data/lib/openbabel/3.1.0/data/3.1.1/resdata.txt +1139 -0
  49. data/lib/openbabel/3.1.0/data/3.1.1/rigid-fragments-index.txt +4647 -0
  50. data/lib/openbabel/3.1.0/data/3.1.1/rigid-fragments.txt +61289 -0
  51. data/lib/openbabel/3.1.0/data/3.1.1/ring-fragments.txt +33785 -0
  52. data/lib/openbabel/3.1.0/data/3.1.1/ringtyp.txt +71 -0
  53. data/lib/openbabel/3.1.0/data/3.1.1/space-groups.txt +9640 -0
  54. data/lib/openbabel/3.1.0/data/3.1.1/splash.png +0 -0
  55. data/lib/openbabel/3.1.0/data/3.1.1/superatom.txt +227 -0
  56. data/lib/openbabel/3.1.0/data/3.1.1/svgformat.script +51 -0
  57. data/lib/openbabel/3.1.0/data/3.1.1/templates.sdf +51 -0
  58. data/lib/openbabel/3.1.0/data/3.1.1/torlib.txt +231 -0
  59. data/lib/openbabel/3.1.0/data/3.1.1/torsion.txt +1563 -0
  60. data/lib/openbabel/3.1.0/data/3.1.1/types.txt +214 -0
  61. data/lib/openbabel/3.1.0/libinchi.so +0 -0
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  68. data/lib/openbabel/3.1.0/plugins/APIInterface.so +0 -0
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  236. data/lib/openbabel/3.2.0/data/3.1.1/qeq.txt +116 -0
  237. data/lib/openbabel/3.2.0/data/3.1.1/resdata.txt +1139 -0
  238. data/lib/openbabel/3.2.0/data/3.1.1/rigid-fragments-index.txt +4647 -0
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  246. data/lib/openbabel/3.2.0/data/3.1.1/templates.sdf +51 -0
  247. data/lib/openbabel/3.2.0/data/3.1.1/torlib.txt +231 -0
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data/lib/openbabel/3.3.0/data/3.1.1/mmffang.par ADDED
@@ -0,0 +1,2354 @@
1
+ *
2
+ * Copyright (c) Merck and Co., Inc., 1994
3
+ * All Rights Reserved
4
+ *
5
+ * MMFF ANGLE PARAMETERS- Rev: 26-Oct-94 Source: MMFF94
6
+ * C94 = CORE MMFF94 parameter - obtained from ab initio data
7
+ * X94 = EXTD MMFF94 parameter - fit to additional ab initio data
8
+ * E94 = theta0 from fit to X-ray data, ka from empirical rule
9
+ * #E94 = theta0 and ka both from empirical rules
10
+ *
11
+ * types ka theta0 Comment/origin
12
+ 0 0 1 0 0.000 108.900 0:*-1-* MMFF94 DEF
13
+ 0 1 1 1 0.851 109.608 C94
14
+ 0 1 1 2 0.736 109.445 C94
15
+ 0 1 1 3 0.777 107.517 C94
16
+ 0 1 1 4 1.006 110.265 E94
17
+ 0 1 1 5 0.636 110.549 C94
18
+ 0 1 1 6 0.992 108.133 C94
19
+ 0 1 1 8 0.777 108.290 C94
20
+ 0 1 1 9 1.136 108.194 E94
21
+ 0 1 1 10 1.050 109.960 C94
22
+ 0 1 1 11 1.225 108.313 C94
23
+ 0 1 1 12 1.056 108.679 C94
24
+ 0 1 1 13 1.078 106.820 E94
25
+ 0 1 1 14 0.980 109.945 E94
26
+ 0 1 1 15 0.743 107.397 C94
27
+ 0 1 1 17 1.089 108.578 E94
28
+ 0 1 1 18 1.093 109.315 E94
29
+ 0 1 1 19 0.755 115.436 E94
30
+ 0 1 1 20 1.021 108.659 E94
31
+ 0 1 1 22 1.001 110.125 E94
32
+ 0 1 1 25 0.803 112.356 X94
33
+ 0 1 1 26 0.833 109.879 E94
34
+ 0 1 1 34 1.179 106.493 C94
35
+ 0 1 1 37 0.756 108.617 C94
36
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1338
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1339
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1494
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1499
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1501
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1502
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1503
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1504
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1505
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1506
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1507
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1508
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1509
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1512
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1513
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1697
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1698
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1699
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1701
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1702
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1703
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1704
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1705
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1706
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1707
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1708
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1709
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1710
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1711
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1712
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1713
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1714
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1715
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1716
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1717
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1718
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1719
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1720
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1721
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1724
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1725
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1732
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1734
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1741
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1747
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1754
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1756
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1757
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1758
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1759
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1760
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1761
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1762
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1763
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1764
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1765
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1766
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1767
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1768
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1769
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1770
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1771
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1772
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1773
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1774
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1775
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1776
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1777
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1778
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1779
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1780
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1781
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1782
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1783
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1784
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1785
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1786
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1787
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1788
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1789
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1790
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1791
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1792
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1793
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1794
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1795
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1796
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1797
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1798
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1799
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1800
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1801
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1802
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1803
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1804
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1805
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1806
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1807
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1808
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1809
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1810
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1811
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1812
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1813
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1814
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1815
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1816
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1817
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1818
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1819
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1820
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1821
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1822
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1823
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1824
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1825
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1826
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1827
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1828
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1829
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1830
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1831
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1832
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1833
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1834
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1835
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1836
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1837
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1838
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1839
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1840
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1841
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1842
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1843
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1844
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1845
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1846
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1847
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1848
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1849
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1850
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1851
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1852
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1853
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1854
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1855
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1856
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1857
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1858
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1859
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1860
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1861
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1862
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1863
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1864
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1865
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1866
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1867
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1868
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1869
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1870
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1871
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1872
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1873
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1874
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1875
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1876
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1877
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1878
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1879
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1880
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1881
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1882
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1883
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1884
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1885
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1886
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1887
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1888
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1889
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1890
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1891
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1892
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1893
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1894
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1895
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1896
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1897
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1898
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1899
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1900
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1901
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1902
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1903
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1904
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1905
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1906
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1907
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1908
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1909
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1910
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1911
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1912
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1913
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1914
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1915
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1916
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1917
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1918
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1919
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1920
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1921
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1922
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1923
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1924
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1925
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1926
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1927
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1928
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1929
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1930
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1931
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1932
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1933
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1934
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1935
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1936
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1937
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1938
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1939
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1940
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1941
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1942
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1943
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1944
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1945
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1946
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1947
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1948
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1949
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1950
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1951
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1952
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1953
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1954
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1955
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1956
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1957
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1958
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1959
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1960
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1961
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1962
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1963
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1964
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1965
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1966
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1967
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1968
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1969
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1970
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1971
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1972
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1973
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1974
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1975
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1976
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1977
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1978
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1979
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1980
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1981
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1982
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1983
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1984
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1985
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1986
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1987
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1988
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1989
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1990
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1991
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1992
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1993
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1994
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1995
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1996
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1997
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1998
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1999
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2000
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2001
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2002
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2003
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2004
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2005
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2006
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2007
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2008
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2009
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2010
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2011
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2012
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2013
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2014
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2015
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2016
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2017
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2018
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2019
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2020
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2021
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2022
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2023
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2024
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2025
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2026
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2027
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2028
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2029
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2030
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2031
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2032
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2033
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2034
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2035
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2036
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2037
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2038
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2039
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2040
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2041
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2042
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2043
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2044
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2045
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2046
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2047
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2048
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2049
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2050
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2051
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2052
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2053
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2054
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2055
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2056
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2057
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2058
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2059
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2060
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2061
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2062
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2063
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2064
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2065
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2066
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2067
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2068
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2069
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2070
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2071
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2072
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2073
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2074
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2075
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2076
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2077
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2078
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2079
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2080
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2081
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2082
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2083
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2084
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2085
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2086
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2087
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2088
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2089
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2090
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2091
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2092
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2093
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2094
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2095
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2096
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2097
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2098
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2099
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2100
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2101
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2102
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2103
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2104
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2105
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2106
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2107
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2108
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2109
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2110
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2111
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2112
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2113
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2114
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2115
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2116
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2117
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2118
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2119
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2120
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2121
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2122
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2123
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2124
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2125
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2126
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2127
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2128
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2129
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2130
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2131
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2132
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2133
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2134
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2135
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2136
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2137
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2138
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2139
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2140
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2141
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2142
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2143
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2144
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2145
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2146
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2147
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2148
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2149
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2150
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2151
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2152
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2153
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2154
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2155
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2156
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2157
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2158
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2159
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2160
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2161
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2162
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2163
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2164
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2165
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2166
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2167
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2168
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2169
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2170
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2171
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2172
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2173
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2174
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2175
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2176
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2354
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