316 lines
4.5 KiB
Plaintext
316 lines
4.5 KiB
Plaintext
rxn1_stp1_post
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31 atoms
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30 bonds
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55 angles
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75 dihedrals
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34 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 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 22.582573 10.988183 -5.014054
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2 23.904713 10.750493 -4.202215
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3 23.989172 9.487042 -3.323374
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4 24.067001 11.723383 -4.037435
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5 24.627851 7.325302 -3.319944
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6 24.554632 8.418972 -4.080365
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7 22.667763 11.445703 -5.999605
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8 21.787441 10.247643 -4.916974
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9 24.964962 10.712683 -4.449374
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10 24.616703 9.689913 -2.456034
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11 22.989313 9.208153 -2.991455
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12 18.808882 13.758042 -3.958724
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13 19.293213 12.549683 -3.196594
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14 20.810543 12.417832 -3.417504
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15 21.090193 12.251203 -4.891234
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16 17.657042 16.437199 -3.985224
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17 19.126713 16.210239 -4.245154
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18 19.589151 14.957593 -3.479565
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19 19.000433 13.609432 -5.041715
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20 18.761223 11.614392 -3.573184
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21 19.082903 12.688992 -2.085145
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22 21.202852 11.511562 -2.848624
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23 21.328482 13.360252 -3.038924
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24 19.949852 12.199403 -5.680355
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25 21.477343 13.247442 -5.445915
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26 17.080341 15.555528 -4.334374
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27 17.319832 17.341927 -4.532204
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28 19.720472 17.115158 -3.887564
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29 19.298622 16.058659 -5.361685
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30 19.410772 15.105113 -2.363724
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31 20.700163 14.782252 -3.666344
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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 8 6 5
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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 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 22 3 6 5
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20 23 13 12 18
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21 24 13 12 19
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22 24 18 12 19
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23 25 14 13 12
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24 26 20 13 12
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25 26 21 13 12
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26 27 14 13 20
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27 27 14 13 21
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28 2 20 13 21
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29 25 13 14 15
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30 27 13 14 22
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31 27 13 14 23
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32 26 22 14 15
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33 26 23 14 15
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34 2 22 14 23
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35 23 1 15 14
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36 24 1 15 24
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37 24 1 15 25
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38 24 14 15 24
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39 24 14 15 25
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40 28 24 15 25
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41 24 17 16 26
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42 24 17 16 27
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43 28 26 16 27
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44 25 18 17 16
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45 26 28 17 16
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46 26 29 17 16
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47 27 18 17 28
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48 27 18 17 29
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49 2 28 17 29
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50 25 17 18 12
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51 26 30 18 12
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52 26 31 18 12
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53 27 17 18 30
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54 27 17 18 31
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55 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 30 8 1 15 25
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13 46 2 1 15 14
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14 47 2 1 15 24
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15 47 2 1 15 25
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16 28 7 1 15 14
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17 30 7 1 15 24
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18 30 7 1 15 25
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19 48 6 3 2 1
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20 40 10 3 2 1
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21 40 11 3 2 1
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22 49 6 3 2 9
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23 41 10 3 2 9
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24 41 11 3 2 9
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25 50 6 3 2 4
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26 42 10 3 2 4
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27 42 11 3 2 4
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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 29 13 14 15 25
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55 28 22 14 15 1
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56 30 22 14 15 24
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57 30 22 14 15 25
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58 28 23 14 15 1
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59 30 23 14 15 24
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60 30 23 14 15 25
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61 29 18 17 16 26
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62 30 28 17 16 26
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63 30 29 17 16 26
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64 29 18 17 16 27
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65 30 28 17 16 27
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66 30 29 17 16 27
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67 31 16 17 18 12
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68 32 30 18 17 16
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69 32 31 18 17 16
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70 32 28 17 18 12
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71 33 28 17 18 30
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72 33 28 17 18 31
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73 32 29 17 18 12
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74 33 29 17 18 30
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75 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 17 16 26 27
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3 1 2 1 8 7
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4 1 2 1 8 15
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5 1 8 1 7 15
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6 1 2 1 7 15
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7 1 1 2 3 9
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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 3 2 4 9
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11 1 2 3 6 10
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12 1 2 3 6 11
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13 1 2 3 10 11
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14 1 6 3 10 11
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15 1 14 13 20 12
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16 1 14 13 21 12
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17 1 20 13 21 12
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18 1 14 13 20 21
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19 1 13 14 22 15
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20 1 13 14 23 15
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21 1 13 14 22 23
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22 1 22 14 23 15
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23 1 1 15 14 24
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24 1 1 15 14 25
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25 1 1 15 24 25
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26 1 14 15 24 25
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27 1 18 17 28 16
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28 1 18 17 29 16
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29 1 28 17 29 16
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30 1 18 17 28 29
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31 1 17 18 30 12
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32 1 17 18 31 12
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33 1 30 18 31 12
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34 1 17 18 30 31
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