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1058 lines
16 KiB
Plaintext
1058 lines
16 KiB
Plaintext
LAMMPS data file from restart file: timestep = 5000, procs = 1
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1 atoms
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1 bonds
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1 angles
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1 dihedrals
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1 impropers
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68 atom types
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152 bond types
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367 angle types
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300 dihedral types
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47 improper types
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-27.5 27.5 xlo xhi
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-38.5 38.5 ylo yhi
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-36.3646 36.3615 zlo zhi
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Masses
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1 1.008
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2 1.008
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3 1.008
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4 1.008
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5 1.008
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6 1.008
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7 1.008
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8 1.008
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9 1.008
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10 12.011
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11 12.011
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12 12.011
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13 12.011
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14 12.011
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15 12.011
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16 12.011
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17 12.011
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18 12.011
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19 12.011
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20 12.011
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21 12.011
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22 12.011
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23 14.007
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24 14.007
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25 14.007
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26 14.007
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27 14.007
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28 14.007
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29 14.007
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30 15.999
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31 15.999
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32 15.999
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33 15.9994
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34 32.06
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35 32.06
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36 1.008
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37 1.008
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38 1.008
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39 1.008
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40 1.008
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41 12.011
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42 12.011
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43 12.011
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44 12.011
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45 12.011
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46 12.011
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47 14.007
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48 15.9994
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49 15.9994
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50 15.9994
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51 30.974
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52 35.45
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53 22.9898
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54 1.008
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55 1.008
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56 1.008
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57 14.007
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58 12.011
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59 12.011
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60 12.011
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61 12.011
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62 12.011
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63 12.011
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64 12.011
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65 12.011
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66 12.011
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67 12.011
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68 12.011
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Pair Coeffs
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1 0.046 0.400014 0.046 0.400014
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2 0.046 0.400014 0.046 0.400014
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3 0.022 2.35197 0.022 2.35197
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4 0.046 0.400014 0.046 0.400014
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5 0.03 2.42004 0.03 2.42004
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6 0.022 2.35197 0.022 2.35197
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7 0.046 1.60362 0.046 1.60362
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8 0.046 1.24726 0.046 1.24726
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9 0.1 0.801809 0.1 0.801809
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10 0.11 3.56359 0.11 3.56359
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11 0.07 3.55005 0.07 3.55005
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12 0.02 4.05359 0.01 3.38542
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13 0.055 3.87541 0.01 3.38542
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14 0.08 3.6705 0.01 3.38542
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15 0.05 3.20723 0.05 3.20723
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16 0.05 3.20723 0.05 3.20723
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17 0.09 3.20723 0.09 3.38542
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18 0.07 3.55005 0.07 3.55005
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19 0.02 4.05359 0.01 3.38542
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20 0.055 3.87541 0.01 3.38542
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21 0.055 3.87541 0.01 3.38542
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22 0.07 3.56359 0.07 3.56359
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23 0.2 3.29632 0.0001 3.29632
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24 0.2 3.29632 0.2 3.29632
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25 0.2 3.29632 0.2 2.76179
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26 0.2 3.29632 0.2 3.29632
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27 0.2 3.29632 0.2 3.29632
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28 0.2 3.29632 0.2 3.29632
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29 0.2 3.29632 0.2 3.29632
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30 0.12 3.02906 0.12 2.49452
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31 0.12 3.02906 0.12 3.02906
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32 0.1521 3.15378 0.1521 3.15378
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33 0.1521 3.15057 0.1521 3.15057
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34 0.45 3.56359 0.45 3.56359
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35 0.38 3.51905 0.38 3.51905
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36 0.046 1.24726 0.046 1.24726
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37 0.022 2.35197 0.022 2.35197
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38 0.028 2.38761 0.028 2.38761
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39 0.024 2.38761 0.024 2.38761
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40 0.031 2.22725 0.031 2.22725
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41 0.07 3.56359 0.07 3.56359
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42 0.02 4.05359 0.01 3.38542
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43 0.056 3.58141 0.01 3.38542
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44 0.078 3.63487 0.01 3.38542
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45 0.08 3.6705 0.01 3.38542
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46 0.068 3.72396 0.068 3.72396
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47 0.2 3.29632 0.2 3.29632
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48 0.12 3.02906 0.12 2.49452
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49 0.1521 3.15378 0.1521 3.15378
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50 0.12 3.02906 0.12 3.02906
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51 0.585 3.83087 0.585 3.83087
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52 0.15 4.04468 0.15 4.04468
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53 0.0469 2.42993 0.0469 2.42993
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54 0.046 1.55016 0.046 1.55016
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55 0.0078 1.55016 0.0078 1.55016
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56 0.046 0.400014 0.046 0.400014
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57 0.2 3.47451 0.2 3.47451
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58 0.11 3.74178 0.11 3.74178
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59 0.11 3.74178 0.11 3.74178
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60 0.11 3.74178 0.11 3.74178
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61 0.11 3.74178 0.11 3.74178
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62 0.11 3.74178 0.11 3.74178
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63 0.11 3.74178 0.11 3.74178
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64 0.11 3.74178 0.11 3.74178
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65 0.11 3.74178 0.11 3.74178
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66 0.11 3.74178 0.11 3.74178
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67 0.11 3.74178 0.11 3.74178
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68 0.11 3.74178 0.11 3.74178
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Bond Coeffs
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1 600 1.335
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2 305 1.375
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3 250 1.49
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4 250 1.49
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5 222.5 1.527
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6 222.5 1.537
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7 222.5 1.537
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8 410 1.36
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9 305 1.368
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10 360 1.4
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11 250 1.49
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12 200 1.522
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13 222.5 1.5
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14 250 1.49
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15 230 1.49
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16 200 1.522
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17 229.63 1.5
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18 222.5 1.538
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19 222.5 1.53
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20 250 1.49
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21 230 1.49
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22 200 1.522
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23 229.63 1.5
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24 222.5 1.538
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25 222.5 1.528
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26 222.5 1.53
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27 350 1.365
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28 350 1.44
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29 230 1.51
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30 330 1.1
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31 340 1.083
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32 317.13 1.1
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33 309 1.111
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34 309 1.111
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35 309 1.111
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36 309 1.111
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37 322 1.111
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38 330 1.08
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39 330 1.08
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40 330 1.08
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41 330 1.08
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42 330 1.08
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43 340 1.08
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44 350 1.08
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45 375 1.083
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46 340 1.09
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47 333 1.07
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48 0 1.5139
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49 260 1.3
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50 320 1.434
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51 320 1.455
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52 463 1.365
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53 261 1.49
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54 261 1.49
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55 455 1
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56 370 1.345
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57 320 1.43
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58 320 1.43
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59 320 1.43
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60 440 0.997
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61 405 0.98
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62 430 1.36
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63 240 1.455
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64 240 1.455
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65 480 1
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66 460 1
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67 200 1.48
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68 200 1.48
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69 200 1.48
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70 403 1.04
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71 380 1.37
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72 380 1.32
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73 453 1
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74 270 1.37
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75 270 1.375
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76 465 0.976
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77 620 1.23
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78 650 1.23
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79 525 1.26
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80 525 1.26
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81 450 1.33
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82 450 1.33
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83 334.3 1.411
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84 428 1.42
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85 428 1.42
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86 428 1.42
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87 545 0.96
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88 450 0.9572
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89 198 1.818
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90 240 1.816
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91 275 1.325
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92 214 1.816
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93 214 1.816
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94 173 2.029
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95 330 1.081
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96 330 1.081
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97 330 1.081
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98 330 1.081
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99 330 1.081
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100 330 1.081
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101 330 1.081
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102 330 1.081
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103 330 1.081
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104 250 1.3285
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105 187 1.5344
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106 187 1.4909
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107 187 1.493
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108 187 1.5125
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109 187 1.5125
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110 250 1.4839
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111 250 1.4839
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112 250 1.3168
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113 250 1.4684
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114 250 1.3462
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115 250 1.4439
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116 250 1.4439
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117 250 1.3386
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118 250 1.4545
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119 250 1.3455
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120 400 1.4578
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121 200 1.522
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122 435 1.274
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123 440 1.013
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124 290 1.43
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125 200 1.522
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126 200 1.522
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127 200 1.522
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128 750 1.22
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129 198 1.818
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130 150 1.334
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131 309 1.111
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132 309 1.111
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133 322 1.111
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134 340 1.43
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135 340 1.43
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136 340 1.43
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137 270 1.6
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138 580 1.48
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139 215 1.51
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140 215 1.51
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141 300 1.08
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142 300 1.08
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143 222.5 1.5
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144 222.5 1.538
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145 222.5 1.538
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146 222.5 1.53
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147 222.5 1.528
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148 222.5 1.53
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149 383 1.504
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150 360.5 1.1
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151 365 1.502
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152 440 1.34
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Angle Coeffs
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1 40 120 35 2.4162
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2 60 117 0 0
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3 52 112.3 0 0
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4 52 112.3 0 0
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5 70 108.5 0 0
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6 70 108.5 0 0
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7 60 117 0 0
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8 100 114.2 0 0
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9 145 108 0 0
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10 60 118 0 0
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11 60 122 0 0
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12 120 107.4 25 2.261
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13 110 108 0 0
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14 52 108 0 0
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15 52 108 0 0
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16 53.35 111 8 2.561
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17 51.8 107.5 0 0
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18 52 108 0 0
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19 58.35 113 0 0
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20 58.35 113.5 11.16 2.561
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21 50 120 0 0
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22 45.8 122.3 0 0
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23 45.8 130 0 0
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24 52 108 0 0
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25 52 108 0 0
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26 53.35 111 8 2.561
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27 52 108 0 0
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28 52 108 0 0
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29 58.35 113.5 11.16 2.561
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30 58.35 113.6 11.16 2.561
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31 58.35 113.5 11.16 2.561
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32 45.8 129.4 0 0
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33 45.8 124 0 0
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34 62.3 120 0 0
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35 50 120 0 0
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36 45.8 122.3 0 0
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37 45.8 130 0 0
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38 52 108 0 0
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39 52 108 0 0
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40 53.35 108.5 8 2.561
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41 53.35 114 8 2.561
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42 53.35 114 8 2.561
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43 51.8 107.5 0 0
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44 58.35 113 0 0
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45 58.35 113.5 11.16 2.561
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46 58 115 8 2.561
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47 53.35 114 8 2.561
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48 62.3 120 0 0
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49 50 120 0 0
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50 34 95 0 0
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51 160 130.6 0 0
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52 110 107.4 0 0
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53 58.35 114 0 0
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54 58.35 114 0 0
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55 34 123 0 0
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56 35 117 0 0
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57 35 117 0 0
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58 35 117 0 0
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59 50 120 0 0
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60 23 120 0 0
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61 25 126 15 2.13
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62 25 126 15 2.09
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63 28 126 0 0
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64 28 126 0 0
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65 65 108 0 0
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66 57.5 106 0 0
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67 57.5 106 0 0
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68 57.5 106 0 0
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69 50 120.5 0 0
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70 50 118 0 0
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71 29 120 25 2.1525
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72 41 122 0 0
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73 32 125 25 2.173
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74 33.43 110.1 22.53 2.179
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75 26.5 110.1 22.53 2.179
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76 26.5 110.1 22.53 2.179
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77 35.5 109 5.4 1.802
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78 26.5 110.1 22.53 2.179
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79 35.5 109 5.4 1.802
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80 33 109.5 30 2.163
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81 34.5 110.1 22.53 2.179
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82 34.5 110.1 22.53 2.179
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83 34.5 110.1 22.53 2.179
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84 35.5 109 5.4 1.802
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85 33 109.5 30 2.163
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86 49.3 107.5 0 0
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87 33 109.5 30 2.163
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88 33.43 109.5 0 0
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89 33.43 110.1 22.53 2.179
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90 26.5 110.1 22.53 2.179
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91 34.6 110.1 22.53 2.179
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92 33.43 109.5 0 0
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93 35.5 109 5.4 1.802
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94 33 109.5 30 2.163
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95 49.3 107.5 0 0
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96 33 109.5 30 2.163
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97 33.43 109.5 0 0
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98 33.43 110.1 22.53 2.179
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99 34.6 110.1 22.53 2.179
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100 37.5 110.1 22.53 2.179
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101 35.5 108.4 5.4 1.802
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102 20 126.4 25 2.186
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103 32 126.4 25 2.255
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104 50 112 0 0
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105 50 112 0 0
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106 35 118 0 0
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107 50 109.5 0 0
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108 50 109.5 0 0
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109 35 111 0 0
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110 35 111 0 0
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111 35 111 0 0
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112 50 109.5 0 0
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113 50 109.5 0 0
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114 36 115 0 0
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115 50 109.5 0 0
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116 49 120 0 0
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117 40.4 120 0 0
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118 40.4 120 0 0
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119 25 120 0 0
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120 50 111 0 0
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121 50 111 0 0
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122 39 106.5 0 0
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123 30 109.5 20 2.074
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124 30 109.5 20 2.074
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125 30 109.5 20 2.074
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126 44 109.5 0 0
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127 30 120 22 2.1525
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128 30 122 22 2.146
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129 32 125 25 2.173
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130 32 126.4 25 2.186
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131 32 126.4 25 2.255
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132 22 130 15 2.215
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133 38.8 95 0 0
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134 43 95 0 0
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135 55 104.52 0 0
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136 20 112.5 0 0
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137 20 112.5 0 0
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138 20 112.5 0 0
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139 20 112.5 0 0
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140 50 108.2 0 0
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141 50 108.2 0 0
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142 70 110.8 0 0
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143 48 112 0 0
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144 70 110.5 0 0
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145 48 108 0 0
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146 52 120 90 2.3642
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147 67.7 107.5 0 0
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148 51.5 107.5 0 0
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149 51.5 107.5 0 0
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150 80 116.5 0 0
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151 80 116.5 0 0
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152 80 116.5 0 0
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153 80 116.5 0 0
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154 50 107 0 0
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155 50 107 0 0
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156 70 113.5 0 0
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157 70 113.5 0 0
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158 70 113.5 0 0
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159 48 108 0 0
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160 50 107 0 0
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161 50 107 0 0
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162 70 113.5 0 0
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163 51.5 109.5 0 0
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164 48 108 0 0
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165 51.5 109.5 0 0
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166 80 112.5 0 0
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167 50 116.5 50 2.45
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168 50 116.5 50 2.45
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169 50 116.5 50 2.45
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170 44 111 50 1.98
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171 38 109.5 50 2.14
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172 38 109.5 50 2.14
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173 43.7 110 0 0
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174 43.7 110 0 0
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175 67.7 110 0 0
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176 67.7 110 0 0
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177 67.7 110 0 0
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178 51.5 107.5 0 0
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179 43.7 110 0 0
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180 43.7 110 0 0
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181 67.7 110 0 0
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182 45 107.5 35 2.101
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183 51.5 107.5 0 0
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184 45 107.5 35 2.101
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185 145 108 0 0
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186 45.8 122 0 0
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187 22 122 15 2.18
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188 32 126 25 2.14
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189 145 108 0 0
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190 120 110 25 2.24
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191 32 125 25 2.177
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192 32 125 25 2.177
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193 160 130.6 0 0
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194 110 107.4 0 0
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195 80 118 0 0
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196 80 121 0 0
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197 80 121 0 0
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198 80 121 0 0
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199 50 121.7 0 0
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200 80 122.5 0 0
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201 80 122.5 0 0
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202 80 118 0 0
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203 15 121 50 2.44
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204 15 121 50 2.44
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205 15 121 50 2.44
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206 44 122 0 0
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207 75 122.5 50 2.37
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208 40 120 0 0
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209 40 118 50 2.388
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210 40 118 50 2.388
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211 40 118 50 2.388
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212 40 118 50 2.388
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213 100 124 70 2.225
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214 65 122 0 0
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215 65 118.3 0 0
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216 65 118.3 0 0
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217 45.2 120 0 0
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218 75.7 110.1 0 0
|
|
219 75.7 110.1 0 0
|
|
220 45.9 108.89 0 0
|
|
221 75.7 110.1 0 0
|
|
222 75.7 110.1 0 0
|
|
223 75.7 110.1 0 0
|
|
224 45.9 108.89 0 0
|
|
225 45.9 108.89 0 0
|
|
226 58 112.5 0 0
|
|
227 58 114.5 0 0
|
|
228 58 114.5 0 0
|
|
229 46.1 111.3 0 0
|
|
230 46.1 111.3 0 0
|
|
231 58 112.5 0 0
|
|
232 38 111 0 0
|
|
233 38 111 0 0
|
|
234 72.5 103.3 0 0
|
|
235 72.5 103.3 0 0
|
|
236 41 117.78 0 0
|
|
237 41 117.78 0 0
|
|
238 41 117.78 0 0
|
|
239 41 116.77 0 0
|
|
240 41 116.77 0 0
|
|
241 41 116.77 0 0
|
|
242 41 116.77 0 0
|
|
243 41 116.39 0 0
|
|
244 41 116.39 0 0
|
|
245 41 116.39 0 0
|
|
246 41 116.39 0 0
|
|
247 41 116.39 0 0
|
|
248 41 118.22 0 0
|
|
249 41 118.22 0 0
|
|
250 41 117 0 0
|
|
251 41 117 0 0
|
|
252 70 117.07 0 0
|
|
253 50 118.41 0 0
|
|
254 50 117.07 0 0
|
|
255 49.3 107.5 0 0
|
|
256 49.3 107.5 0 0
|
|
257 49.3 107.5 0 0
|
|
258 49.3 107.5 0 0
|
|
259 49.3 107.5 0 0
|
|
260 95 124.43 0 0
|
|
261 95 124.43 0 0
|
|
262 95 126.46 0 0
|
|
263 95 126.46 0 0
|
|
264 95 126.46 0 0
|
|
265 95 126.46 0 0
|
|
266 95 118.36 0 0
|
|
267 95 127.21 0 0
|
|
268 95 127.21 0 0
|
|
269 95 123.56 0 0
|
|
270 95 125.99 0 0
|
|
271 95 118.23 0 0
|
|
272 95 125.86 0 0
|
|
273 75.7 110.1 0 0
|
|
274 60 122.55 0 0
|
|
275 45.8 122.4 0 0
|
|
276 45.8 115.04 0 0
|
|
277 45.8 118.37 0 0
|
|
278 45.8 123.28 0 0
|
|
279 45.8 118.28 0 0
|
|
280 45.8 123.45 0 0
|
|
281 45.8 123.06 0 0
|
|
282 51.8 115.15 0 0
|
|
283 51.8 110.25 0 0
|
|
284 51.1 113.09 0 0
|
|
285 58.35 113.5 0 0
|
|
286 51.8 110.25 0 0
|
|
287 58.35 113.5 0 0
|
|
288 45.8 123.06 0 0
|
|
289 58 118.1 0 0
|
|
290 50 124.72 0 0
|
|
291 50 117.3 0 0
|
|
292 70 123.78 0 0
|
|
293 35 117.18 0 0
|
|
294 70 113.5 0 0
|
|
295 51.5 109.5 0 0
|
|
296 70 125 20 2.442
|
|
297 70 125 20 2.442
|
|
298 70 125 20 2.442
|
|
299 90 125.9 160 2.2576
|
|
300 90 125.9 160 2.2576
|
|
301 40 109.6 30 2.2651
|
|
302 40 109.6 30 2.2651
|
|
303 40 109.6 30 2.2651
|
|
304 40 109.6 30 2.2651
|
|
305 33 109.5 30 2.163
|
|
306 33 109.5 30 2.163
|
|
307 52 108 0 0
|
|
308 52 108 0 0
|
|
309 55 109 20 2.326
|
|
310 55 109 20 2.326
|
|
311 58 112.5 0 0
|
|
312 75.7 110.1 0 0
|
|
313 75.7 110.1 0 0
|
|
314 75.7 110.1 0 0
|
|
315 75.7 110.1 0 0
|
|
316 75.7 110.1 0 0
|
|
317 35.5 109 5.4 1.802
|
|
318 35.5 108.4 5.4 1.802
|
|
319 60 109.5 0 0
|
|
320 60 109.5 0 0
|
|
321 60 109.5 0 0
|
|
322 46.1 111.3 0 0
|
|
323 46.1 111.3 0 0
|
|
324 46.1 111.3 0 0
|
|
325 20 120 35 2.33
|
|
326 20 120 35 2.33
|
|
327 80 104.3 0 0
|
|
328 98.9 111.6 0 0
|
|
329 120 120 0 0
|
|
330 40 109.5 27 2.13
|
|
331 40 109.5 27 2.13
|
|
332 24 109.5 28 1.767
|
|
333 24 109.5 28 1.767
|
|
334 60 109.5 26 2.466
|
|
335 60 109.5 26 2.466
|
|
336 33.43 110.1 22.53 2.179
|
|
337 33.43 110.1 22.53 2.179
|
|
338 34.5 110.1 22.53 2.179
|
|
339 34.5 110.1 22.53 2.179
|
|
340 34.5 110.1 22.53 2.179
|
|
341 26.5 110.1 22.53 2.179
|
|
342 26.5 110.1 22.53 2.179
|
|
343 34.6 110.1 22.53 2.179
|
|
344 33.43 110.1 22.53 2.179
|
|
345 34.6 110.1 22.53 2.179
|
|
346 37.5 110.1 22.53 2.179
|
|
347 67.7 115 0 0
|
|
348 67.7 115 0 0
|
|
349 53.35 111 8 2.561
|
|
350 58.35 113.5 11.16 2.561
|
|
351 53.35 108.5 8 2.561
|
|
352 58.35 113.5 11.16 2.561
|
|
353 58.35 113.5 11.16 2.561
|
|
354 58.35 113.5 11.16 2.561
|
|
355 58.35 113.5 11.16 2.561
|
|
356 58.35 113.5 11.16 2.561
|
|
357 58.35 113.6 11.16 2.561
|
|
358 58 115 8 2.561
|
|
359 48 123.5 0 0
|
|
360 48 123.5 0 0
|
|
361 52 119.5 0 0
|
|
362 40 116 0 0
|
|
363 22 117 0 0
|
|
364 32 112.2 0 0
|
|
365 32 112.2 0 0
|
|
366 45 111.5 0 0
|
|
367 42 111.5 0 0
|
|
|
|
Dihedral Coeffs
|
|
|
|
1 0.2 3 0 1
|
|
2 0 1 0 1
|
|
3 0.6 1 0 1
|
|
4 0.1 3 0 1
|
|
5 0.195 3 0 1
|
|
6 2.5 2 180 1
|
|
7 1.6 1 0 1
|
|
8 2.5 2 180 0
|
|
9 0 1 0 1
|
|
10 0 1 0 1
|
|
11 1.4 1 0 1
|
|
12 0 1 0 1
|
|
13 0.24 1 180 1
|
|
14 0.37 3 0 0
|
|
15 0.01 3 0 1
|
|
16 0.28 3 0 1
|
|
17 0.28 3 0 1
|
|
18 0 1 0 1
|
|
19 1.8 1 0 1
|
|
20 0.2 1 180 1
|
|
21 2.5 2 180 1
|
|
22 2.5 2 180 1
|
|
23 0 1 0 1
|
|
24 0.6 1 0 1
|
|
25 0 1 0 1
|
|
26 0 1 0 1
|
|
27 0 1 0 1
|
|
28 0.05 6 180 1
|
|
29 1.6 1 0 1
|
|
30 2.5 2 180 0
|
|
31 1.4 2 180 1
|
|
32 0 3 180 1
|
|
33 0 3 180 1
|
|
34 1.4 2 180 1
|
|
35 0 1 0 1
|
|
36 0.2 1 180 1
|
|
37 2.5 2 180 1
|
|
38 0 1 0 1
|
|
39 0.6 1 0 1
|
|
40 0 1 0 1
|
|
41 0 1 0 1
|
|
42 2.5 2 180 1
|
|
43 1.6 1 0 1
|
|
44 2.5 2 180 0
|
|
45 0 1 0 1
|
|
46 0 1 0 1
|
|
47 1.8 1 0 1
|
|
48 0.2 3 0 1
|
|
49 0 1 0 1
|
|
50 1.33 1 0 1
|
|
51 0.18 2 0 0
|
|
52 0.32 3 0 0
|
|
53 0.2 3 0 1
|
|
54 1.4 1 0 1
|
|
55 0 1 0 1
|
|
56 0.14 3 0 1
|
|
57 1.33 1 0 1
|
|
58 0.18 2 0 0
|
|
59 0.32 3 0 0
|
|
60 0.4 1 0 1
|
|
61 2.75 2 180 1
|
|
62 0.3 4 0 0
|
|
63 2.75 2 180 1
|
|
64 0.3 4 0 0
|
|
65 0 1 0 1
|
|
66 0 3 180 1
|
|
67 0 3 180 1
|
|
68 0.8 3 0 1
|
|
69 0.8 3 0 1
|
|
70 0.8 3 0 1
|
|
71 2.75 2 180 1
|
|
72 0.3 4 0 0
|
|
73 2.75 2 180 1
|
|
74 0.3 4 0 0
|
|
75 0.14 3 0 0
|
|
76 0.14 3 0 1
|
|
77 0.14 3 0 1
|
|
78 0.14 3 0 0
|
|
79 -0.3 4 0 1
|
|
80 0.3 1 0 1
|
|
81 -0.3 4 0 0
|
|
82 0.1 3 0 1
|
|
83 0.1 3 0 0
|
|
84 0.1 3 0 1
|
|
85 0.16 3 0 0
|
|
86 0.16 3 0 1
|
|
87 0.1 3 0 1
|
|
88 0.1 3 0 0
|
|
89 2.5 2 180 1
|
|
90 1.6 1 0 1
|
|
91 2.5 2 180 0
|
|
92 0.4 1 0 1
|
|
93 0.6 2 0 0
|
|
94 0.4 1 180 1
|
|
95 0.6 2 0 0
|
|
96 0.4 1 180 1
|
|
97 0.6 2 0 0
|
|
98 0.4 1 0 1
|
|
99 0.6 2 0 0
|
|
100 0.23 2 180 1
|
|
101 4.2 2 180 1
|
|
102 3.1 2 180 1
|
|
103 0 6 0 1
|
|
104 0.04 3 0 1
|
|
105 4.2 2 180 1
|
|
106 3.1 2 180 0.5
|
|
107 2.4 2 180 1
|
|
108 3.1 2 180 1
|
|
109 0.99 2 180 1
|
|
110 4.2 2 180 1
|
|
111 0.4 1 0 1
|
|
112 2.75 2 180 1
|
|
113 0.3 4 0 0
|
|
114 2.75 2 180 1
|
|
115 0.3 4 0 0
|
|
116 0 1 0 1
|
|
117 0 1 0 1
|
|
118 1.3 1 0 1
|
|
119 0.3 2 0 0
|
|
120 0.42 3 0 0
|
|
121 0.14 3 0 1
|
|
122 0.15 1 0 1
|
|
123 0.1 3 0 1
|
|
124 0 6 180 1
|
|
125 2.25 2 180 1
|
|
126 0 1 0 1
|
|
127 1.8 1 0 1
|
|
128 0 1 0 1
|
|
129 1.4 1 0 1
|
|
130 0 1 0 1
|
|
131 0 1 0 1
|
|
132 0.23 2 180 1
|
|
133 0.23 2 180 1
|
|
134 1.2 2 180 1
|
|
135 3.5 2 180 1
|
|
136 3 2 180 1
|
|
137 3 2 180 1
|
|
138 0.25 2 180 1
|
|
139 0.25 2 180 1
|
|
140 0.8 2 180 1
|
|
141 5 2 180 0
|
|
142 5 2 180 0
|
|
143 10 2 180 1
|
|
144 3 2 180 1
|
|
145 3 2 180 1
|
|
146 4 2 180 0
|
|
147 3 2 180 1
|
|
148 5 2 180 0
|
|
149 3 2 180 1
|
|
150 2 2 180 1
|
|
151 0.4 2 180 1
|
|
152 2 2 180 1
|
|
153 4 2 180 0
|
|
154 10 2 180 1
|
|
155 3 2 180 1
|
|
156 2.8 2 180 1
|
|
157 0.8 2 180 1
|
|
158 0.8 2 180 1
|
|
159 3 2 180 1
|
|
160 3.1 2 180 0.5
|
|
161 3.1 2 180 0.5
|
|
162 3 2 180 1
|
|
163 3.1 2 180 0.5
|
|
164 0.16 3 0 1
|
|
165 0.2 1 0 1
|
|
166 0.27 2 0 0
|
|
167 0 3 0 0
|
|
168 0.19 3 0 1
|
|
169 1 2 180 1
|
|
170 2.5 2 180 1
|
|
171 3 2 180 1
|
|
172 2.5 2 180 1
|
|
173 0 3 0 1
|
|
174 0.19 3 0 1
|
|
175 1.4 2 180 1
|
|
176 12 2 180 0
|
|
177 12 2 180 0
|
|
178 3 2 180 1
|
|
179 2.5 2 180 1
|
|
180 3 2 180 1
|
|
181 2.5 2 180 1
|
|
182 12 2 180 0
|
|
183 1.4 2 180 1
|
|
184 0 2 180 1
|
|
185 1.6 1 0 1
|
|
186 2.5 2 180 0
|
|
187 1 1 0 1
|
|
188 4.1 2 0 0
|
|
189 0.9 3 0 0
|
|
190 0.31 3 0 1
|
|
191 0.158 3 0 1
|
|
192 0.24 1 0 1
|
|
193 0.15 2 0 0
|
|
194 0.27 3 0 0
|
|
195 0.2 3 0 1
|
|
196 0.3 1 0 1
|
|
197 -0.3 4 0 0
|
|
198 2.75 2 180 1
|
|
199 0.3 4 0 0
|
|
200 2.75 2 180 1
|
|
201 0.3 4 0 0
|
|
202 0.4 1 180 1
|
|
203 0.6 2 0 0
|
|
204 0.4 1 0 1
|
|
205 0.6 2 0 0
|
|
206 0.3 1 0 1
|
|
207 0.3 1 0 1
|
|
208 8 2 180 1
|
|
209 0 3 0 1
|
|
210 0 3 0 1
|
|
211 0 3 0 1
|
|
212 1.504 1 180 1
|
|
213 5.301 2 180 0
|
|
214 0.916 3 0 0
|
|
215 0.401 4 0 0
|
|
216 8 2 180 1
|
|
217 0 3 0 1
|
|
218 0 3 0 1
|
|
219 0.167 3 180 1
|
|
220 0 3 0 1
|
|
221 0.16 1 0 1
|
|
222 2.2318 2 180 0
|
|
223 1.1324 3 0 0
|
|
224 0.3006 4 0 0
|
|
225 8 2 180 1
|
|
226 0 3 0 1
|
|
227 0 3 0 1
|
|
228 0.16 1 0 1
|
|
229 2.2318 2 180 0
|
|
230 1.1324 3 0 0
|
|
231 0.3006 4 0 0
|
|
232 8 2 180 1
|
|
233 0.167 3 180 1
|
|
234 0 3 0 1
|
|
235 0.16 1 0 1
|
|
236 2.2318 2 180 0
|
|
237 1.1324 3 0 0
|
|
238 0.3006 4 0 0
|
|
239 8 2 180 1
|
|
240 0 3 0 1
|
|
241 0.16 1 0 1
|
|
242 2.2318 2 180 0
|
|
243 1.1324 3 0 0
|
|
244 0.3006 4 0 0
|
|
245 0 3 0 1
|
|
246 8 2 180 1
|
|
247 0 3 0 1
|
|
248 0.167 3 180 1
|
|
249 0 3 0 1
|
|
250 0 3 0 0.5
|
|
251 0.16 3 0 0.5
|
|
252 0.155 3 0 1
|
|
253 0 3 0 0.5
|
|
254 0.195 3 0 0.5
|
|
255 0 3 0 1
|
|
256 8 2 180 0.5
|
|
257 0.15 1 0 0.5
|
|
258 0.2 1 180 1
|
|
259 0.05 6 180 1
|
|
260 0 1 0 1
|
|
261 0.19 3 0 1
|
|
262 3.3 1 180 1
|
|
263 -0.4 3 180 0
|
|
264 0.23 3 0 1
|
|
265 0.26 3 0 1
|
|
266 0 3 0 1
|
|
267 0.1 3 0 1
|
|
268 1.2 1 180 1
|
|
269 0.1 2 180 0
|
|
270 0.1 3 180 0
|
|
271 0.2 3 0 1
|
|
272 0.7 1 180 1
|
|
273 0.965 1 180 1
|
|
274 3.85 2 180 0
|
|
275 2.05 2 180 1
|
|
276 0 3 0 1
|
|
277 0 6 180 1
|
|
278 -0.15 1 180 1
|
|
279 0.53 2 180 0
|
|
280 0 6 180 1
|
|
281 0.05 6 180 1
|
|
282 0.1 2 180 1
|
|
283 0.15 4 0 0
|
|
284 0.1 6 180 0
|
|
285 0.965 1 180 1
|
|
286 3.85 2 180 0
|
|
287 0.12 3 0 1
|
|
288 0.4 3 0 1
|
|
289 0.13 1 180 1
|
|
290 24 2 180 0
|
|
291 0.87 3 0 1
|
|
292 0.03 3 0 1
|
|
293 1 2 180 1
|
|
294 0.1 2 180 1
|
|
295 0.15 4 0 0
|
|
296 0.1 6 180 0
|
|
297 0.16 3 0 1
|
|
298 2.05 2 180 1
|
|
299 0.28 3 0 1
|
|
300 0 0 0 1
|
|
|
|
Improper Coeffs
|
|
|
|
1 20 0
|
|
2 20 0.0548311
|
|
3 0 0
|
|
4 1.2 0
|
|
5 1.2 0
|
|
6 100 0
|
|
7 45 0
|
|
8 45 0
|
|
9 45 0
|
|
10 45 0
|
|
11 45 0
|
|
12 120 0
|
|
13 45 0
|
|
14 45 0
|
|
15 45 0
|
|
16 45 0
|
|
17 45 0
|
|
18 100 0
|
|
19 100 0
|
|
20 100 0
|
|
21 100 0
|
|
22 100 0
|
|
23 100 0
|
|
24 100 0
|
|
25 100 0
|
|
26 100 0
|
|
27 100 0
|
|
28 100 0
|
|
29 100 0
|
|
30 100 0
|
|
31 100 0
|
|
32 100 0
|
|
33 100 0
|
|
34 100 0
|
|
35 100 0
|
|
36 100 0
|
|
37 100 0
|
|
38 45 0
|
|
39 40 0
|
|
40 20 0
|
|
41 4 0
|
|
42 120 0
|
|
43 96 0
|
|
44 96 0
|
|
45 96 0
|
|
46 96 0
|
|
47 100 0
|
|
|
|
Atoms
|
|
|
|
1 1 27 -0.3 -6.80572 -9.10264 -32.2296 0 0 0
|
|
|
|
Bonds
|
|
|
|
1 67 1 5
|
|
|
|
Angles
|
|
|
|
1 126 2 1 3
|
|
|
|
Dihedrals
|
|
|
|
1 4 2 1 5 6
|
|
|
|
Impropers
|
|
|
|
1 42 18 5 20 19
|