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jrgissingjrgissing
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new tut8 files first pass
1 parent ddb7175 commit 2a9da76

25 files changed

Lines changed: 144473 additions & 37112 deletions

‎files/tutorial8/CNT-PS-mix.data‎

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‎files/tutorial8/CNT.data‎

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‎files/tutorial8/M-M.rxnmap‎

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this is a map file
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0 edgeIDs
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32 equivalences
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InitiatorIDs
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4
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30
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Equivalences
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1 1
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2 2
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3 3
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4 4
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6 6
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7 7
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32 32

‎files/tutorial8/M-M_post.lmpmol‎

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2styrene_reacted
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32 atoms
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33 bonds
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54 angles
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79 dihedrals
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14 impropers
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9+
Coords
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1 13.465809822 0.682529986 -1.658939958
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2 14.397820473 1.221529961 -1.658939958
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3 12.235819817 1.392529964 -1.658939958
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4 12.235819817 2.892529964 -1.658939958
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5 11.005820274 0.682529986 -1.658939958
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6 10.073820114 1.221529961 -1.658939958
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7 11.005820274 -0.737469971 -1.658939958
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8 10.073820114 -1.276460052 -1.658939958
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9 12.235819817 -1.447460055 -1.658939958
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10 12.235819817 -2.524470091 -1.658939958
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11 13.465809822 -0.737469971 -1.658939958
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12 14.397820473 -1.276460052 -1.658939958
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13 13.101819992 3.297529936 -1.301939964
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14 10.957819939 3.441529989 -2.220940113
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15 11.007809639 4.183539867 -2.319940090
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16 10.314820290 2.618530035 -2.514940023
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17 18.663520813 0.855480015 -1.372130036
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18 19.595510483 1.394479990 -1.372130036
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19 17.433509827 1.565479994 -1.372130036
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20 17.433509827 3.065479994 -1.372130036
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21 16.203510284 0.855480015 -1.372130036
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22 15.271510124 1.394479990 -1.372130036
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23 16.203510284 -0.564520001 -1.372130036
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24 15.271510124 -1.103520036 -1.372130036
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25 17.433509827 -1.274520040 -1.372130036
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26 17.433509827 -2.351520061 -1.372130036
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27 18.663520813 -0.564520001 -1.372130036
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28 19.595510483 -1.103520036 -1.372130036
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29 18.299509048 3.470479965 -1.015130043
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30 16.155509949 3.614480019 -1.934129953
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31 16.205509186 4.356480122 -2.033129930
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32 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 cp
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18 hc
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19 cp
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20 c1
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21 cp
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22 hc
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23 cp
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24 hc
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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 hc
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30 c2
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31 hc
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32 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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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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18 0.123700
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19 0.026600
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20 -0.018200
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21 -0.129000
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22 0.123700
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24 0.140300
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28 0.140300
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29 0.051600
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30 -0.069600
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31 0.035400
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32 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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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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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 30
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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 cp-hc 17 18
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19 cp-cp 17 19
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20 cp-cp 17 27
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21 cp-c1 19 20
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22 cp-cp 19 21
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23 hc-c1 29 20
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24 c1-c2 20 30
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25 cp-hc 21 22
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26 cp-cp 21 23
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27 cp-hc 23 24
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28 cp-cp 23 25
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29 cp-hc 25 26
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30 cp-cp 25 27
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31 cp-hc 27 28
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32 hc-c2 31 30
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33 hc-c2 32 30
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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 30
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10 hc-c1-c2 13 4 14
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11 hc-c1-c2 13 4 30
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12 c2-c1-c2 14 4 30
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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 hc-c2-hc 15 14 16
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28 cp-cp-hc 19 17 18
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29 cp-cp-hc 27 17 18
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30 cp-cp-cp 19 17 27
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31 cp-cp-c1 17 19 20
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32 cp-cp-cp 17 19 21
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33 cp-cp-c1 21 19 20
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34 cp-c1-hc 19 20 29
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35 cp-c1-c2 19 20 30
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36 hc-c1-c2 29 20 30
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37 cp-cp-hc 19 21 22
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38 cp-cp-cp 19 21 23
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39 cp-cp-hc 23 21 22
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40 cp-cp-hc 21 23 24
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41 cp-cp-cp 21 23 25
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42 cp-cp-hc 25 23 24
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43 cp-cp-hc 23 25 26
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44 cp-cp-cp 23 25 27
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45 cp-cp-hc 27 25 26
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46 cp-cp-cp 17 27 25
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47 cp-cp-hc 17 27 28
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48 cp-cp-hc 25 27 28
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49 c1-c2-c1 4 30 20
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50 hc-c2-c1 31 30 4
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51 hc-c2-c1 32 30 4
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52 hc-c2-c1 31 30 20
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53 hc-c2-c1 32 30 20
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54 hc-c2-hc 31 30 32
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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 30
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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 30
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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 hc-c1-c2-hc 13 4 14 15
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22 hc-c1-c2-hc 13 4 14 16
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23 c2-c1-c2-hc 30 4 14 15
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24 c2-c1-c2-hc 30 4 14 16
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25 cp-c1-c2-c1 3 4 30 20
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26 cp-c1-c2-hc 3 4 30 31
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27 cp-c1-c2-hc 3 4 30 32
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28 hc-c1-c2-c1 13 4 30 20
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29 hc-c1-c2-hc 13 4 30 31
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30 hc-c1-c2-hc 13 4 30 32
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31 c2-c1-c2-c1 14 4 30 20
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32 c2-c1-c2-hc 14 4 30 31
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33 c2-c1-c2-hc 14 4 30 32
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34 cp-cp-cp-hc 3 5 7 8
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35 cp-cp-cp-cp 3 5 7 9
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36 hc-cp-cp-hc 6 5 7 8
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37 cp-cp-cp-hc 9 7 5 6
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38 cp-cp-cp-hc 5 7 9 10
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39 cp-cp-cp-cp 5 7 9 11
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40 hc-cp-cp-hc 8 7 9 10
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41 cp-cp-cp-hc 11 9 7 8
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42 cp-cp-cp-cp 7 9 11 1
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43 cp-cp-cp-hc 7 9 11 12
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44 cp-cp-cp-hc 1 11 9 10
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45 hc-cp-cp-hc 10 9 11 12
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46 hc-cp-cp-c1 18 17 19 20
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47 cp-cp-cp-hc 21 19 17 18
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48 cp-cp-cp-c1 27 17 19 20
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49 cp-cp-cp-cp 27 17 19 21
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50 cp-cp-cp-hc 25 27 17 18
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51 hc-cp-cp-hc 18 17 27 28
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52 cp-cp-cp-cp 19 17 27 25
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53 cp-cp-cp-hc 19 17 27 28
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54 cp-cp-c1-hc 17 19 20 29
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55 cp-cp-c1-c2 17 19 20 30
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56 cp-cp-c1-hc 21 19 20 29
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57 cp-cp-c1-c2 21 19 20 30
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58 cp-cp-cp-hc 17 19 21 22
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59 cp-cp-cp-cp 17 19 21 23
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60 hc-cp-cp-c1 22 21 19 20
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61 cp-cp-cp-c1 23 21 19 20
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62 cp-c1-c2-c1 19 20 30 4
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63 cp-c1-c2-hc 19 20 30 31
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64 cp-c1-c2-hc 19 20 30 32
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65 hc-c1-c2-c1 29 20 30 4
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66 hc-c1-c2-hc 29 20 30 31
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67 hc-c1-c2-hc 29 20 30 32
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68 cp-cp-cp-hc 19 21 23 24
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69 cp-cp-cp-cp 19 21 23 25
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70 hc-cp-cp-hc 22 21 23 24
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71 cp-cp-cp-hc 25 23 21 22
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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-hc 24 23 25 26
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75 cp-cp-cp-hc 27 25 23 24
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76 cp-cp-cp-cp 23 25 27 17
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77 cp-cp-cp-hc 23 25 27 28
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78 cp-cp-cp-hc 17 27 25 26
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79 hc-cp-cp-hc 26 25 27 28
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Impropers
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1 cp-cp-cp-hc 3 1 11 2
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2 cp-cp-cp-c1 1 3 5 4
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3 cp-cp-cp-hc 3 5 7 6
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4 cp-cp-cp-hc 5 7 9 8
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5 cp-cp-cp-hc 7 9 11 10
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6 cp-cp-cp-hc 1 11 9 12
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7 hc-c2-hc-c1 15 14 16 4
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8 cp-cp-cp-hc 19 17 27 18
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9 cp-cp-cp-c1 17 19 21 20
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10 cp-c1-hc-c2 19 20 29 30
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11 cp-cp-cp-hc 19 21 23 22
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12 cp-cp-cp-hc 21 23 25 24
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13 cp-cp-cp-hc 23 25 27 26
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14 cp-cp-cp-hc 17 27 25 28

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