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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
 Free_Energy: -873.558285 Electronic_Energy: -873.673237171  Gyration_radius:  2.23964795968
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O	-0.701376 -0.568461 1.245752
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H	2.721141 0.642788 -0.047437
 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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H	3.441750 0.824288 0.474281
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
 Free_Energy: -873.551720 Electronic_Energy: -873.661987574  Gyration_radius:  2.30630170623
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 19
 Free_Energy: -873.551877 Electronic_Energy: -873.662274229  Gyration_radius:  2.22154835659
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H	3.299110 0.914893 0.230470
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H	-1.496589 -1.963015 1.338984
 19
 Free_Energy: -873.550796 Electronic_Energy: -873.663151094  Gyration_radius:  2.14518002836
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H	-2.737571 1.074996 0.958608
H	-1.333962 2.009296 0.328585
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H	2.334696 -0.352574 0.723144
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H	0.829564 1.517501 -1.004851
 19
 Free_Energy: -873.551368 Electronic_Energy: -873.661881058  Gyration_radius:  2.3515440172
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H	2.673932 2.769554 0.365083
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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H	-1.418992 1.552295 0.579075
 19
 Free_Energy: -873.549404 Electronic_Energy: -873.661875812  Gyration_radius:  2.16345496049
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C	-2.914914 -0.055902 0.021859
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H	-3.200340 -1.104469 0.098980
H	-3.312715 0.517609 0.859661
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H	2.203944 1.252754 -1.046952
 19
 Free_Energy: -873.550947 Electronic_Energy: -873.660780046  Gyration_radius:  2.39836951775
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S	-1.415127 -0.254259 -0.093457
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H	-1.513153 1.321225 1.665841
H	-3.002221 1.328612 0.652100
H	-2.726314 0.011433 1.838292
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H	1.393301 2.927053 -0.085557
H	0.024344 1.294486 -0.592560
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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H	1.283827 1.859965 0.167528
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 19
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H	-0.744971 -1.196476 1.426039
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H	3.687450 0.987676 -0.269382
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 19
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 19
 Free_Energy: -873.542264 Electronic_Energy: -873.650872403  Gyration_radius:  2.40100299099
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O	0.999877 -1.175148 -0.785893
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H	3.620239 -0.579655 -0.231639
H	3.383595 0.557204 1.135414
N	-2.119256 1.807007 -0.111373
H	-3.237963 0.557781 0.060923
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H	-2.017913 2.133297 -1.070915
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H	-2.357604 -1.761167 -0.636668
 19
 Free_Energy: -873.542963 Electronic_Energy: -873.650194435  Gyration_radius:  2.38531337303
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H	-1.078117 1.607704 -0.096407
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H	-3.084041 0.358416 0.657812
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 19
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H	1.563552 -0.301216 1.301602
O	1.945964 0.022362 -1.077462
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N	-3.028382 -1.431543 0.272008
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H	3.351722 -0.105744 0.391769
 19
 Free_Energy: -873.542951 Electronic_Energy: -873.650194410  Gyration_radius:  2.38498775833
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O	-0.621737 -0.355553 0.982791
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H	2.910552 -2.078119 1.043571
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H	-1.563171 -0.303285 1.301183
H	-3.351519 -0.106305 0.392004
 19
 Free_Energy: -873.543047 Electronic_Energy: -873.650091315  Gyration_radius:  2.38156479943
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O	0.613878 -0.354374 0.975829
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H	-1.113896 1.580132 -0.075645
H	0.554543 2.289158 -0.067079
H	-0.253242 1.915901 -1.624662
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H	-3.091512 0.329125 0.675077
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H	-2.139958 -1.468451 -0.313408
H	-2.851234 -2.078027 1.036454
O	-2.981908 1.305944 0.773496
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H	1.550512 -0.309664 1.304882
H	3.808138 -0.892235 1.664587
 19
 Free_Energy: -873.542430 Electronic_Energy: -873.649593074  Gyration_radius:  2.51322813294
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S	1.006558 -0.552281 -0.084908
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O	0.294838 0.610273 0.702290
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H	2.207237 -2.372218 0.780953
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H	0.663939 1.539082 0.400791
H	1.696504 3.515285 0.451838
H	2.235370 2.346776 -0.591578
H	0.888790 3.219779 -0.948588
O	-3.853526 1.276719 0.374369
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H	-3.138925 -1.500389 -1.283247
H	-1.856326 -1.278328 -0.468266
H	-3.459893 0.428792 0.105006
 19
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O	-1.876129 -0.432071 -1.034769
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O	-0.768369 0.056448 1.127801
C	0.092115 1.323343 -1.028803
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H	-0.634143 2.107471 -0.813202
H	1.069273 1.545844 -0.580880
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H	3.156478 0.591325 0.436018
H	3.957922 -1.631692 -0.107356
H	2.332664 -1.480417 0.101549
O	2.962000 1.548863 0.301416
H	3.178569 1.987248 1.126790
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H	-4.172624 -0.346493 1.330575
H	-2.757321 0.265726 1.535428
 19
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C	1.055629 -1.014801 1.351418
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H	-1.027966 2.815816 1.485708
H	-1.548039 1.649430 0.445005
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H	-2.393838 -1.029612 0.372765
 19
 Free_Energy: -873.541865 Electronic_Energy: -873.650538126  Gyration_radius:  2.31597790951
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H	-3.176124 2.395151 0.474509
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 19
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H	-0.296367 0.863117 2.086833
H	0.654118 1.955840 1.022478
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 19
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H	-3.204808 0.416661 -0.442005
 19
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H	0.596285 2.356844 0.694612
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H	2.453985 -1.264501 1.189871
 19
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 19
 Free_Energy: -873.541751 Electronic_Energy: -873.649495709  Gyration_radius:  2.22045403023
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H	1.745270 1.366927 0.645015
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H	-2.941294 0.925146 0.096417
H	0.810986 1.317231 -1.167880
 19
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O	1.951733 -0.719155 0.750083
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H	-0.227104 -2.458937 0.255154
H	-1.293027 -1.307199 -0.636020
N	-2.531298 1.629956 0.240157
H	-3.164642 2.404473 0.406006
H	-3.160778 0.121502 -0.611287
H	-1.751063 1.973027 -0.313724
H	-2.138093 1.341703 1.132770
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H	2.583838 -0.323130 0.091261
H	3.960841 1.264618 -0.949531
 19
 Free_Energy: -873.540946 Electronic_Energy: -873.650748408  Gyration_radius:  2.31136041304
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S	-0.426112 -0.278286 0.416045
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H	2.164742 1.319088 1.236672
H	1.668270 1.986532 -0.160413
H	3.119145 2.432168 0.480895
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H	-2.551427 -0.204849 0.146122
H	-3.838743 1.467196 -0.887646
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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 19
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