527 lines
17 KiB
Plaintext
527 lines
17 KiB
Plaintext
chain_chain_reacted
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50 atoms
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52 bonds
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90 angles
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135 dihedrals
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18 impropers
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Coords
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1 24.391510010 0.871569991 -1.658939958
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2 25.323530197 1.410570025 -1.658939958
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3 23.161520004 1.581570029 -1.658939958
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4 23.161520004 3.081569910 -1.658939958
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5 21.931529999 0.871569991 -1.658939958
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6 20.999530792 1.410570025 -1.658939958
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7 21.931529999 -0.548430026 -1.658939958
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8 20.999530792 -1.087419987 -1.658939958
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9 23.161520004 -1.258419991 -1.658939958
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10 23.161520004 -2.335429907 -1.658939958
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11 24.391510010 -0.548430026 -1.658939958
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12 25.323530197 -1.087419987 -1.658939958
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13 24.027519226 3.486569881 -1.301939964
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14 21.883520126 3.630569935 -2.220940113
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15 21.933509827 4.372580051 -2.319940090
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16 21.240520477 2.807569981 -2.514940023
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17 28.359209061 3.254519939 -1.372130036
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18 27.081209183 3.803519964 -1.934129953
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19 27.131210327 4.545519829 -2.033129930
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20 26.438219070 2.980520010 -2.228130102
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21 13.465809822 0.682529986 -1.658939958
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22 14.397820473 1.221529961 -1.658939958
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23 12.235819817 1.392529964 -1.658939958
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24 12.235819817 2.892529964 -1.658939958
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25 11.005820274 0.682529986 -1.658939958
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26 10.073820114 1.221529961 -1.658939958
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27 11.005820274 -0.737469971 -1.658939958
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28 10.073820114 -1.276460052 -1.658939958
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29 12.235819817 -1.447460055 -1.658939958
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30 12.235819817 -2.524470091 -1.658939958
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31 13.465809822 -0.737469971 -1.658939958
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32 14.397820473 -1.276460052 -1.658939958
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33 13.101819992 3.297529936 -1.301939964
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34 10.957819939 3.441529989 -2.220940113
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35 18.663520813 0.855480015 -1.372130036
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36 19.595510483 1.394479990 -1.372130036
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37 17.433509827 1.565479994 -1.372130036
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38 17.433509827 3.065479994 -1.372130036
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39 16.203510284 0.855480015 -1.372130036
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40 15.271510124 1.394479990 -1.372130036
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41 16.203510284 -0.564520001 -1.372130036
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42 15.271510124 -1.103520036 -1.372130036
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43 17.433509827 -1.274520040 -1.372130036
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44 17.433509827 -2.351520061 -1.372130036
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45 18.663520813 -0.564520001 -1.372130036
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46 19.595510483 -1.103520036 -1.372130036
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47 18.299509048 3.470479965 -1.015130043
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48 16.155509949 3.614480019 -1.934129953
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49 16.205509186 4.356480122 -2.033129930
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50 15.512510300 2.791480064 -2.228130102
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Types
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1 cp
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2 hc
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3 cp
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4 c1
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5 cp
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6 hc
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7 cp
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8 hc
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9 cp
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10 hc
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11 cp
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12 hc
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13 hc
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14 c2
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15 hc
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16 hc
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17 c1
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18 c2
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19 hc
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20 hc
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21 cp
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22 hc
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23 cp
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24 c1
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25 cp
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26 hc
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27 cp
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28 hc
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29 cp
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30 hc
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31 cp
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32 hc
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33 hc
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34 c2
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35 cp
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36 hc
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37 cp
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38 c1
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39 cp
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40 hc
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41 cp
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42 hc
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43 cp
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44 hc
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45 cp
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46 hc
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47 hc
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48 c2
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49 hc
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50 hc
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Charges
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1 -0.129000
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2 0.123700
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3 0.026600
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4 -0.018200
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5 -0.129000
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6 0.123700
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7 -0.173400
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8 0.140300
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9 -0.113400
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10 0.128800
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11 -0.173400
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12 0.140300
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13 0.051600
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14 -0.069600
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15 0.035400
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16 0.035400
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17 -0.018200
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18 -0.069600
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19 0.035400
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20 0.035400
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21 -0.129000
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22 0.123700
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23 0.026600
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24 -0.018200
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25 -0.129000
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26 0.123700
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27 -0.173400
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28 0.140300
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29 -0.113400
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30 0.128800
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31 -0.173400
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32 0.140300
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33 0.051600
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34 -0.069600
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35 -0.129000
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36 0.123700
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37 0.026600
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38 -0.018200
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39 -0.129000
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40 0.123700
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41 -0.173400
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42 0.140300
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43 -0.113400
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44 0.128800
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45 -0.173400
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46 0.140300
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47 0.051600
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48 -0.069600
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49 0.035400
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50 0.035400
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Molecules
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1 1
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2 1
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3 1
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4 1
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5 1
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6 1
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7 1
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8 1
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9 1
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10 1
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11 1
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12 1
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13 1
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14 1
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15 1
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16 1
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17 1
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18 1
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19 1
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20 1
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21 1
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22 1
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23 1
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24 1
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25 1
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26 1
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27 1
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28 1
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29 1
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30 1
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31 1
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32 1
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33 1
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34 1
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35 1
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36 1
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37 1
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38 1
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39 1
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40 1
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41 1
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42 1
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43 1
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44 1
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45 1
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46 1
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47 1
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48 1
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49 1
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50 1
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Bonds
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1 cp-hc 1 2
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2 cp-cp 1 3
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3 cp-cp 1 11
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4 cp-c1 3 4
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5 cp-cp 3 5
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6 hc-c1 13 4
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7 c1-c2 4 14
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8 c1-c2 4 18
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9 cp-hc 5 6
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10 cp-cp 5 7
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11 cp-hc 7 8
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12 cp-cp 7 9
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13 cp-hc 9 10
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14 cp-cp 9 11
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15 cp-hc 11 12
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16 hc-c2 15 14
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17 hc-c2 16 14
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18 c1-c2 38 14
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19 c1-c2 17 18
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20 hc-c2 19 18
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21 hc-c2 20 18
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22 cp-hc 21 22
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23 cp-cp 21 23
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24 cp-cp 21 31
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25 cp-c1 23 24
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26 cp-cp 23 25
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27 hc-c1 33 24
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28 c1-c2 24 34
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29 c1-c2 24 48
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30 cp-hc 25 26
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31 cp-cp 25 27
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32 cp-hc 27 28
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33 cp-cp 27 29
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34 cp-hc 29 30
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35 cp-cp 29 31
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36 cp-hc 31 32
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37 cp-hc 35 36
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38 cp-cp 35 37
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39 cp-cp 35 45
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40 cp-c1 37 38
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41 cp-cp 37 39
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42 hc-c1 47 38
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43 c1-c2 38 48
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44 cp-hc 39 40
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45 cp-cp 39 41
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46 cp-hc 41 42
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47 cp-cp 41 43
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48 cp-hc 43 44
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49 cp-cp 43 45
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50 cp-hc 45 46
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51 hc-c2 49 48
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52 hc-c2 50 48
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Angles
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1 cp-cp-hc 3 1 2
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2 cp-cp-hc 11 1 2
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3 cp-cp-cp 3 1 11
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4 cp-cp-c1 1 3 4
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5 cp-cp-cp 1 3 5
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6 cp-cp-c1 5 3 4
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7 cp-c1-hc 3 4 13
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8 cp-c1-c2 3 4 14
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9 cp-c1-c2 3 4 18
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10 hc-c1-c2 13 4 14
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11 hc-c1-c2 13 4 18
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12 c2-c1-c2 14 4 18
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13 cp-cp-hc 3 5 6
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14 cp-cp-cp 3 5 7
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15 cp-cp-hc 7 5 6
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16 cp-cp-hc 5 7 8
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17 cp-cp-cp 5 7 9
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18 cp-cp-hc 9 7 8
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19 cp-cp-hc 7 9 10
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20 cp-cp-cp 7 9 11
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21 cp-cp-hc 11 9 10
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22 cp-cp-cp 1 11 9
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23 cp-cp-hc 1 11 12
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24 cp-cp-hc 9 11 12
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25 hc-c2-c1 15 14 4
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26 hc-c2-c1 16 14 4
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27 c1-c2-c1 4 14 38
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28 hc-c2-hc 15 14 16
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29 hc-c2-c1 15 14 38
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30 hc-c2-c1 16 14 38
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31 c1-c2-c1 4 18 17
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32 hc-c2-c1 19 18 4
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33 hc-c2-c1 20 18 4
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34 hc-c2-c1 19 18 17
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35 hc-c2-c1 20 18 17
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36 hc-c2-hc 19 18 20
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37 cp-cp-hc 23 21 22
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38 cp-cp-hc 31 21 22
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39 cp-cp-cp 23 21 31
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40 cp-cp-c1 21 23 24
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41 cp-cp-cp 21 23 25
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42 cp-cp-c1 25 23 24
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43 cp-c1-hc 23 24 33
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44 cp-c1-c2 23 24 34
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45 cp-c1-c2 23 24 48
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46 hc-c1-c2 33 24 34
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47 hc-c1-c2 33 24 48
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48 c2-c1-c2 34 24 48
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49 cp-cp-hc 23 25 26
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50 cp-cp-cp 23 25 27
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51 cp-cp-hc 27 25 26
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52 cp-cp-hc 25 27 28
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53 cp-cp-cp 25 27 29
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54 cp-cp-hc 29 27 28
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55 cp-cp-hc 27 29 30
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56 cp-cp-cp 27 29 31
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57 cp-cp-hc 31 29 30
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58 cp-cp-cp 21 31 29
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59 cp-cp-hc 21 31 32
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60 cp-cp-hc 29 31 32
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61 cp-cp-hc 37 35 36
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62 cp-cp-hc 45 35 36
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63 cp-cp-cp 37 35 45
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64 cp-cp-c1 35 37 38
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65 cp-cp-cp 35 37 39
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66 cp-cp-c1 39 37 38
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67 cp-c1-c2 37 38 14
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68 hc-c1-c2 47 38 14
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69 c2-c1-c2 14 38 48
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70 cp-c1-hc 37 38 47
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71 cp-c1-c2 37 38 48
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72 hc-c1-c2 47 38 48
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73 cp-cp-hc 37 39 40
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74 cp-cp-cp 37 39 41
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75 cp-cp-hc 41 39 40
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76 cp-cp-hc 39 41 42
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77 cp-cp-cp 39 41 43
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78 cp-cp-hc 43 41 42
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79 cp-cp-hc 41 43 44
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80 cp-cp-cp 41 43 45
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81 cp-cp-hc 45 43 44
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82 cp-cp-cp 35 45 43
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83 cp-cp-hc 35 45 46
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84 cp-cp-hc 43 45 46
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85 c1-c2-c1 24 48 38
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86 hc-c2-c1 49 48 24
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87 hc-c2-c1 50 48 24
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88 hc-c2-c1 49 48 38
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89 hc-c2-c1 50 48 38
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90 hc-c2-hc 49 48 50
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Dihedrals
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1 hc-cp-cp-c1 2 1 3 4
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2 cp-cp-cp-hc 5 3 1 2
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3 cp-cp-cp-c1 11 1 3 4
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4 cp-cp-cp-cp 11 1 3 5
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5 cp-cp-cp-hc 9 11 1 2
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6 hc-cp-cp-hc 2 1 11 12
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7 cp-cp-cp-cp 3 1 11 9
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8 cp-cp-cp-hc 3 1 11 12
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9 cp-cp-c1-hc 1 3 4 13
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10 cp-cp-c1-c2 1 3 4 14
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11 cp-cp-c1-c2 1 3 4 18
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12 cp-cp-c1-hc 5 3 4 13
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13 cp-cp-c1-c2 5 3 4 14
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14 cp-cp-c1-c2 5 3 4 18
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15 cp-cp-cp-hc 1 3 5 6
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16 cp-cp-cp-cp 1 3 5 7
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17 hc-cp-cp-c1 6 5 3 4
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18 cp-cp-cp-c1 7 5 3 4
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19 cp-c1-c2-hc 3 4 14 15
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20 cp-c1-c2-hc 3 4 14 16
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21 cp-c1-c2-c1 3 4 14 38
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22 hc-c1-c2-hc 13 4 14 15
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23 hc-c1-c2-hc 13 4 14 16
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24 hc-c1-c2-c1 13 4 14 38
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25 c2-c1-c2-hc 18 4 14 15
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26 c2-c1-c2-hc 18 4 14 16
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27 c2-c1-c2-c1 18 4 14 38
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28 cp-c1-c2-c1 3 4 18 17
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29 cp-c1-c2-hc 3 4 18 19
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30 cp-c1-c2-hc 3 4 18 20
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31 hc-c1-c2-c1 13 4 18 17
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32 hc-c1-c2-hc 13 4 18 19
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33 hc-c1-c2-hc 13 4 18 20
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34 c2-c1-c2-c1 14 4 18 17
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35 c2-c1-c2-hc 14 4 18 19
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36 c2-c1-c2-hc 14 4 18 20
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37 cp-cp-cp-hc 3 5 7 8
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38 cp-cp-cp-cp 3 5 7 9
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39 hc-cp-cp-hc 6 5 7 8
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40 cp-cp-cp-hc 9 7 5 6
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41 cp-cp-cp-hc 5 7 9 10
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42 cp-cp-cp-cp 5 7 9 11
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43 hc-cp-cp-hc 8 7 9 10
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44 cp-cp-cp-hc 11 9 7 8
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45 cp-cp-cp-cp 7 9 11 1
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46 cp-cp-cp-hc 7 9 11 12
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47 cp-cp-cp-hc 1 11 9 10
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48 hc-cp-cp-hc 10 9 11 12
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49 cp-c1-c2-c1 37 38 14 4
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50 hc-c1-c2-c1 47 38 14 4
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51 c2-c1-c2-c1 48 38 14 4
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52 cp-c1-c2-hc 37 38 14 15
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53 hc-c1-c2-hc 47 38 14 15
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54 c2-c1-c2-hc 48 38 14 15
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55 cp-c1-c2-hc 37 38 14 16
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56 hc-c1-c2-hc 47 38 14 16
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57 c2-c1-c2-hc 48 38 14 16
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58 hc-cp-cp-c1 22 21 23 24
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59 cp-cp-cp-hc 25 23 21 22
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60 cp-cp-cp-c1 31 21 23 24
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61 cp-cp-cp-cp 31 21 23 25
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62 cp-cp-cp-hc 29 31 21 22
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63 hc-cp-cp-hc 22 21 31 32
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64 cp-cp-cp-cp 23 21 31 29
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65 cp-cp-cp-hc 23 21 31 32
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66 cp-cp-c1-hc 21 23 24 33
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67 cp-cp-c1-c2 21 23 24 34
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68 cp-cp-c1-c2 21 23 24 48
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69 cp-cp-c1-hc 25 23 24 33
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70 cp-cp-c1-c2 25 23 24 34
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71 cp-cp-c1-c2 25 23 24 48
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72 cp-cp-cp-hc 21 23 25 26
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73 cp-cp-cp-cp 21 23 25 27
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74 hc-cp-cp-c1 26 25 23 24
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75 cp-cp-cp-c1 27 25 23 24
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76 cp-c1-c2-c1 23 24 48 38
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77 cp-c1-c2-hc 23 24 48 49
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78 cp-c1-c2-hc 23 24 48 50
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79 hc-c1-c2-c1 33 24 48 38
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80 hc-c1-c2-hc 33 24 48 49
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81 hc-c1-c2-hc 33 24 48 50
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82 c2-c1-c2-c1 34 24 48 38
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83 c2-c1-c2-hc 34 24 48 49
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84 c2-c1-c2-hc 34 24 48 50
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85 cp-cp-cp-hc 23 25 27 28
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86 cp-cp-cp-cp 23 25 27 29
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87 hc-cp-cp-hc 26 25 27 28
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88 cp-cp-cp-hc 29 27 25 26
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89 cp-cp-cp-hc 25 27 29 30
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90 cp-cp-cp-cp 25 27 29 31
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91 hc-cp-cp-hc 28 27 29 30
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92 cp-cp-cp-hc 31 29 27 28
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93 cp-cp-cp-cp 27 29 31 21
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94 cp-cp-cp-hc 27 29 31 32
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95 cp-cp-cp-hc 21 31 29 30
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96 hc-cp-cp-hc 30 29 31 32
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97 hc-cp-cp-c1 36 35 37 38
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98 cp-cp-cp-hc 39 37 35 36
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99 cp-cp-cp-c1 45 35 37 38
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100 cp-cp-cp-cp 45 35 37 39
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101 cp-cp-cp-hc 43 45 35 36
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102 hc-cp-cp-hc 36 35 45 46
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103 cp-cp-cp-cp 37 35 45 43
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104 cp-cp-cp-hc 37 35 45 46
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105 cp-cp-c1-c2 35 37 38 14
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106 cp-cp-c1-hc 35 37 38 47
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107 cp-cp-c1-c2 35 37 38 48
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108 cp-cp-c1-c2 39 37 38 14
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109 cp-cp-c1-hc 39 37 38 47
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110 cp-cp-c1-c2 39 37 38 48
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111 cp-cp-cp-hc 35 37 39 40
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112 cp-cp-cp-cp 35 37 39 41
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113 hc-cp-cp-c1 40 39 37 38
|
|
114 cp-cp-cp-c1 41 39 37 38
|
|
115 c2-c1-c2-c1 14 38 48 24
|
|
116 c2-c1-c2-hc 14 38 48 49
|
|
117 c2-c1-c2-hc 14 38 48 50
|
|
118 cp-c1-c2-c1 37 38 48 24
|
|
119 cp-c1-c2-hc 37 38 48 49
|
|
120 cp-c1-c2-hc 37 38 48 50
|
|
121 hc-c1-c2-c1 47 38 48 24
|
|
122 hc-c1-c2-hc 47 38 48 49
|
|
123 hc-c1-c2-hc 47 38 48 50
|
|
124 cp-cp-cp-hc 37 39 41 42
|
|
125 cp-cp-cp-cp 37 39 41 43
|
|
126 hc-cp-cp-hc 40 39 41 42
|
|
127 cp-cp-cp-hc 43 41 39 40
|
|
128 cp-cp-cp-hc 39 41 43 44
|
|
129 cp-cp-cp-cp 39 41 43 45
|
|
130 hc-cp-cp-hc 42 41 43 44
|
|
131 cp-cp-cp-hc 45 43 41 42
|
|
132 cp-cp-cp-cp 41 43 45 35
|
|
133 cp-cp-cp-hc 41 43 45 46
|
|
134 cp-cp-cp-hc 35 45 43 44
|
|
135 hc-cp-cp-hc 44 43 45 46
|
|
|
|
Impropers
|
|
|
|
1 cp-cp-cp-hc 3 1 11 2
|
|
2 cp-cp-cp-c1 1 3 5 4
|
|
3 cp-cp-cp-hc 3 5 7 6
|
|
4 cp-cp-cp-hc 5 7 9 8
|
|
5 cp-cp-cp-hc 7 9 11 10
|
|
6 cp-cp-cp-hc 1 11 9 12
|
|
7 cp-cp-cp-hc 23 21 31 22
|
|
8 cp-cp-cp-c1 21 23 25 24
|
|
9 cp-cp-cp-hc 23 25 27 26
|
|
10 cp-cp-cp-hc 25 27 29 28
|
|
11 cp-cp-cp-hc 27 29 31 30
|
|
12 cp-cp-cp-hc 21 31 29 32
|
|
13 cp-cp-cp-hc 37 35 45 36
|
|
14 cp-cp-cp-c1 35 37 39 38
|
|
15 cp-cp-cp-hc 37 39 41 40
|
|
16 cp-cp-cp-hc 39 41 43 42
|
|
17 cp-cp-cp-hc 41 43 45 44
|
|
18 cp-cp-cp-hc 35 45 43 46
|