308 lines
4.3 KiB
Plaintext
308 lines
4.3 KiB
Plaintext
rxn1_stp2_post
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31 atoms
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30 bonds
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53 angles
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72 dihedrals
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31 impropers
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Types
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1 1
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2 6
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3 1
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4 7
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5 4
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6 7
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7 8
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8 8
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9 8
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10 8
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11 8
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12 9
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13 1
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14 1
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15 9
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16 9
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17 1
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18 1
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19 10
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20 8
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21 8
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22 8
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23 8
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24 10
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25 11
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26 10
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27 10
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28 8
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29 8
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30 8
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31 8
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Charges
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1 0.000000
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2 0.000000
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3 0.000000
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4 0.100000
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5 0.000000
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6 0.000000
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7 0.000000
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8 0.000000
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9 0.000000
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10 0.000000
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11 0.000000
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12 0.000000
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13 0.000000
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14 0.000000
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15 -0.025000
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16 -0.025000
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17 0.000000
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18 0.000000
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19 0.000000
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20 0.000000
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21 0.000000
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22 0.000000
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23 0.000000
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24 0.000000
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25 0.000000
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26 0.000000
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27 0.000000
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28 0.000000
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29 0.000000
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30 0.000000
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31 0.000000
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Coords
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1 19.846411 9.569080 -1.229960
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2 21.168550 9.331390 -0.418120
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3 21.253010 8.067940 0.460720
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4 21.330839 10.304280 -0.253340
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5 21.891689 5.906200 0.464150
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6 21.818470 6.999870 -0.296270
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7 19.931601 10.026600 -2.215510
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8 19.051279 8.828540 -1.132880
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9 22.228800 9.293580 -0.665280
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10 21.880541 8.270810 1.328060
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11 20.253151 7.789050 0.792640
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12 16.072720 12.338940 -0.174630
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13 16.557051 11.130580 0.587500
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14 18.074381 10.998730 0.366590
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15 18.354031 10.832100 -1.107140
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16 14.920880 15.018100 -0.201130
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17 16.390551 14.791140 -0.461060
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18 16.852989 13.538490 0.304530
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19 16.264271 12.190330 -1.257620
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20 16.025061 10.195290 0.210910
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21 16.346741 11.269890 1.698950
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22 18.466690 10.092460 0.935470
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23 18.592319 11.941150 0.745170
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24 17.213690 10.780300 -1.896260
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25 20.881861 11.302060 -0.773030
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26 14.344180 14.136430 -0.550280
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27 14.583670 15.922830 -0.748110
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28 16.984310 15.696060 -0.103470
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29 16.562460 14.639560 -1.577590
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30 16.674610 13.686010 1.420370
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31 17.964001 13.363150 0.117750
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Bonds
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1 1 1 8
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2 16 1 2
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3 1 1 7
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4 13 1 15
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5 16 3 2
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6 12 2 9
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7 17 2 4
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8 3 3 6
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9 1 3 10
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10 1 3 11
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11 18 4 25
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12 8 6 5
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13 13 13 12
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14 13 18 12
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15 14 12 19
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16 15 13 14
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17 1 13 20
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18 1 13 21
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19 13 14 15
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20 1 14 22
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21 1 14 23
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22 14 15 24
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23 13 17 16
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24 14 16 26
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25 14 16 27
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26 15 17 18
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27 1 17 28
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28 1 17 29
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29 1 18 30
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30 1 18 31
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Angles
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1 30 2 1 8
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2 2 8 1 7
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3 26 8 1 15
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4 30 2 1 7
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5 31 2 1 15
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6 26 7 1 15
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7 32 1 2 3
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8 33 1 2 9
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9 34 1 2 4
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10 33 3 2 9
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11 34 3 2 4
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12 35 4 2 9
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13 36 2 3 6
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14 30 2 3 10
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15 30 2 3 11
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16 3 6 3 10
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17 3 6 3 11
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18 2 10 3 11
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19 37 2 4 25
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20 22 3 6 5
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21 23 13 12 18
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22 24 13 12 19
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23 24 18 12 19
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24 25 14 13 12
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25 26 20 13 12
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26 26 21 13 12
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27 27 14 13 20
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28 27 14 13 21
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29 2 20 13 21
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30 25 13 14 15
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31 27 13 14 22
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32 27 13 14 23
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33 26 22 14 15
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34 26 23 14 15
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35 2 22 14 23
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36 23 1 15 14
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37 24 1 15 24
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38 24 14 15 24
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39 24 17 16 26
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40 24 17 16 27
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41 28 26 16 27
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42 25 18 17 16
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43 26 28 17 16
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44 26 29 17 16
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45 27 18 17 28
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46 27 18 17 29
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47 2 28 17 29
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48 25 17 18 12
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49 26 30 18 12
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50 26 31 18 12
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51 27 17 18 30
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52 27 17 18 31
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53 2 30 18 31
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Dihedrals
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1 40 8 1 2 3
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2 41 8 1 2 9
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3 42 8 1 2 4
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4 40 7 1 2 3
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5 41 7 1 2 9
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6 42 7 1 2 4
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7 43 15 1 2 3
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8 44 15 1 2 9
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9 45 15 1 2 4
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10 28 8 1 15 14
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11 30 8 1 15 24
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12 46 2 1 15 14
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13 47 2 1 15 24
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14 28 7 1 15 14
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15 30 7 1 15 24
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16 48 6 3 2 1
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17 40 10 3 2 1
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18 40 11 3 2 1
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19 49 6 3 2 9
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20 41 10 3 2 9
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21 41 11 3 2 9
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22 50 6 3 2 4
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23 42 10 3 2 4
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24 42 11 3 2 4
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25 52 1 2 4 25
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26 52 3 2 4 25
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27 53 9 2 4 25
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28 51 2 3 6 5
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29 7 10 3 6 5
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30 7 11 3 6 5
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31 27 14 13 12 18
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32 28 20 13 12 18
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33 28 21 13 12 18
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34 29 14 13 12 19
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35 30 20 13 12 19
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36 30 21 13 12 19
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37 27 17 18 12 13
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38 28 30 18 12 13
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39 28 31 18 12 13
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40 29 17 18 12 19
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41 30 30 18 12 19
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42 30 31 18 12 19
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43 31 12 13 14 15
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44 32 22 14 13 12
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45 32 23 14 13 12
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46 32 20 13 14 15
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47 33 20 13 14 22
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48 33 20 13 14 23
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49 32 21 13 14 15
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50 33 21 13 14 22
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51 33 21 13 14 23
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52 27 13 14 15 1
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53 29 13 14 15 24
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54 28 22 14 15 1
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55 30 22 14 15 24
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56 28 23 14 15 1
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57 30 23 14 15 24
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58 29 18 17 16 26
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59 30 28 17 16 26
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60 30 29 17 16 26
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61 29 18 17 16 27
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62 30 28 17 16 27
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63 30 29 17 16 27
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64 31 16 17 18 12
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65 32 30 18 17 16
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66 32 31 18 17 16
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67 32 28 17 18 12
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68 33 28 17 18 30
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69 33 28 17 18 31
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70 32 29 17 18 12
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71 33 29 17 18 30
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72 33 29 17 18 31
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Impropers
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1 4 13 12 18 19
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2 4 1 15 14 24
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3 5 17 16 26 27
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4 1 2 1 8 7
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5 1 2 1 8 15
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6 1 8 1 7 15
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7 1 2 1 7 15
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8 1 1 2 3 9
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9 1 1 2 3 4
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10 1 1 2 4 9
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11 1 3 2 4 9
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12 1 2 3 6 10
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13 1 2 3 6 11
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14 1 2 3 10 11
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15 1 6 3 10 11
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16 1 14 13 20 12
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17 1 14 13 21 12
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18 1 20 13 21 12
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19 1 14 13 20 21
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20 1 13 14 22 15
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21 1 13 14 23 15
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22 1 13 14 22 23
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23 1 22 14 23 15
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24 1 18 17 28 16
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25 1 18 17 29 16
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26 1 28 17 29 16
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27 1 18 17 28 29
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28 1 17 18 30 12
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29 1 17 18 31 12
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30 1 30 18 31 12
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31 1 17 18 30 31
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