302 lines
4.2 KiB
Plaintext
302 lines
4.2 KiB
Plaintext
rxn1_stp1_pre
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31 atoms
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30 bonds
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53 angles
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66 dihedrals
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31 impropers
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Types
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1 2
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2 2
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3 1
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4 3
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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 10
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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 19.846882 9.569666 -1.229588
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2 21.168802 9.331466 -0.418038
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3 21.253012 8.067936 0.460722
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4 20.170443 10.460656 0.020692
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5 21.891691 5.906196 0.464152
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6 21.818472 6.999866 -0.296268
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7 19.932211 10.027435 -2.215008
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8 19.051722 8.829116 -1.132808
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9 22.229073 9.293536 -0.665088
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10 21.880442 8.270676 1.328162
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11 20.253073 7.789126 0.792482
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12 16.072590 12.338870 -0.174330
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13 16.557261 11.130320 0.587290
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14 18.074570 10.998810 0.366080
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15 18.353970 10.832370 -1.107720
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16 14.920720 15.017820 -0.200530
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17 16.390430 14.791100 -0.460440
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18 16.852980 13.538320 0.304870
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19 16.263750 12.190560 -1.257430
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20 16.025360 10.195070 0.210470
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21 16.347120 11.269210 1.698830
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22 18.467180 10.092570 0.934800
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23 18.592390 11.941300 0.744640
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24 17.843861 9.919930 -1.479780
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25 19.448191 10.736480 -1.267520
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26 14.344120 14.136250 -0.550130
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27 14.583470 15.922760 -0.747140
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28 16.984060 15.696010 -0.102600
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29 16.562420 14.639820 -1.577000
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30 16.674820 13.685670 1.420760
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31 17.963949 13.362980 0.117850
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Bonds
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1 6 1 8
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2 4 1 4
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3 5 1 2
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4 6 1 7
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5 4 2 4
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6 2 2 3
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7 6 2 9
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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 8 5 6
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12 13 13 12
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13 13 18 12
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14 14 12 19
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15 15 13 14
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16 1 13 20
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17 1 13 21
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18 13 14 15
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19 1 14 22
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20 1 14 23
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21 14 15 24
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22 14 15 25
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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 9 4 1 8
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2 10 2 1 8
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3 11 8 1 7
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4 8 2 1 4
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5 9 4 1 7
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6 10 2 1 7
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7 8 1 2 4
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8 29 1 2 3
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9 10 1 2 9
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10 5 3 2 4
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11 9 4 2 9
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12 7 3 2 9
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13 4 2 3 6
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14 1 2 3 10
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15 1 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 12 1 4 2
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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 24 14 15 24
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37 24 14 15 25
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38 28 24 15 25
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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 10 8 1 4 2
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2 10 7 1 4 2
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3 13 4 2 1 8
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4 12 3 2 1 8
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5 14 8 1 2 9
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6 11 3 2 1 4
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7 13 4 1 2 9
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8 13 4 2 1 7
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9 12 3 2 1 7
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10 14 7 1 2 9
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11 9 3 2 4 1
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12 10 9 2 4 1
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13 34 1 2 3 6
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14 35 1 2 3 10
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15 35 1 2 3 11
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16 36 4 2 3 6
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17 37 4 2 3 10
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18 37 4 2 3 11
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19 38 9 2 3 6
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20 39 9 2 3 10
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21 39 9 2 3 11
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22 8 2 3 6 5
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23 7 10 3 6 5
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24 7 11 3 6 5
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25 27 14 13 12 18
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26 28 20 13 12 18
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27 28 21 13 12 18
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28 29 14 13 12 19
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29 30 20 13 12 19
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30 30 21 13 12 19
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31 27 17 18 12 13
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32 28 30 18 12 13
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33 28 31 18 12 13
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34 29 17 18 12 19
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35 30 30 18 12 19
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36 30 31 18 12 19
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37 31 12 13 14 15
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38 32 22 14 13 12
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39 32 23 14 13 12
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40 32 20 13 14 15
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41 33 20 13 14 22
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42 33 20 13 14 23
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43 32 21 13 14 15
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44 33 21 13 14 22
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45 33 21 13 14 23
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46 29 13 14 15 24
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47 29 13 14 15 25
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48 30 22 14 15 24
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49 30 22 14 15 25
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50 30 23 14 15 24
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51 30 23 14 15 25
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52 29 18 17 16 26
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53 30 28 17 16 26
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54 30 29 17 16 26
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55 29 18 17 16 27
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56 30 28 17 16 27
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57 30 29 17 16 27
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58 31 16 17 18 12
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59 32 30 18 17 16
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60 32 31 18 17 16
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61 32 28 17 18 12
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62 33 28 17 18 30
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63 33 28 17 18 31
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64 32 29 17 18 12
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65 33 29 17 18 30
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66 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 5 14 15 24 25
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3 5 17 16 26 27
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4 1 2 1 4 8
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5 1 4 1 8 7
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6 1 2 1 8 7
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7 1 2 1 4 7
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8 1 1 2 3 4
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9 1 1 2 4 9
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10 1 1 2 3 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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