320 lines
9.6 KiB
Plaintext
320 lines
9.6 KiB
Plaintext
2styrene_unreacted
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32 atoms
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32 bonds
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48 angles
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64 dihedrals
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16 impropers
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Coords
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1 13.465814590 0.682534277 -1.658940911
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2 14.397815704 1.221534133 -1.658940911
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3 12.235815048 1.392534137 -1.658940911
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4 12.235815048 2.892534256 -1.658940911
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5 11.005815506 0.682534277 -1.658940911
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6 10.073815346 1.221534133 -1.658940911
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7 11.005815506 -0.737465739 -1.658940911
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8 10.073815346 -1.276464581 -1.658940911
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9 12.235815048 -1.447464824 -1.658940911
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10 12.235815048 -2.524465084 -1.658940911
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11 13.465814590 -0.737465739 -1.658940911
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12 14.397815704 -1.276464581 -1.658940911
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13 13.101815224 3.297534943 -1.301940918
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14 10.957815170 3.441534996 -2.220940590
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15 11.007814407 4.183535576 -2.319940567
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16 10.314815521 2.618533611 -2.514940262
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17 18.663515091 0.855481565 -1.372127652
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18 19.595514297 1.394481659 -1.372127652
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19 17.433511734 1.565481424 -1.372127652
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20 17.433511734 3.065481663 -1.372127652
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21 16.203512192 0.855481565 -1.372127652
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22 15.271511078 1.394481659 -1.372127652
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23 16.203512192 -0.564518392 -1.372127652
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24 15.271511078 -1.103518248 -1.372127652
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25 17.433511734 -1.274518251 -1.372127652
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26 17.433511734 -2.351518154 -1.372127652
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27 18.663515091 -0.564518392 -1.372127652
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28 19.595514297 -1.103518248 -1.372127652
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29 18.299512863 3.470481873 -1.015127659
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30 16.155511856 3.614481926 -1.934127688
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31 16.205513000 4.356481552 -2.033127785
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32 15.512512207 2.791481972 -2.228127480
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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 c=1
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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 c=
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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 c=1
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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 c=
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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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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 -0.129000
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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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23 -0.173400
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24 0.140300
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25 -0.113400
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26 0.128800
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27 -0.173400
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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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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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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-c=1 3 4
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5 cp-cp 3 5
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6 hc-c=1 13 4
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7 c=1-c= 4 14
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8 cp-hc 5 6
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9 cp-cp 5 7
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10 cp-hc 7 8
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11 cp-cp 7 9
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12 cp-hc 9 10
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13 cp-cp 9 11
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14 cp-hc 11 12
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15 hc-c= 15 14
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16 hc-c= 16 14
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17 cp-hc 17 18
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18 cp-cp 17 19
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19 cp-cp 17 27
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20 cp-c=1 19 20
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21 cp-cp 19 21
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22 hc-c=1 29 20
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23 c=1-c= 20 30
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24 cp-hc 21 22
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25 cp-cp 21 23
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26 cp-hc 23 24
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27 cp-cp 23 25
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28 cp-hc 25 26
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29 cp-cp 25 27
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30 cp-hc 27 28
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31 hc-c= 31 30
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32 hc-c= 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-c=1 1 3 4
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5 cp-cp-cp 1 3 5
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6 cp-cp-c=1 5 3 4
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7 cp-c=1-hc 3 4 13
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8 cp-c=1-c= 3 4 14
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9 hc-c=1-c= 13 4 14
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10 cp-cp-hc 3 5 6
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11 cp-cp-cp 3 5 7
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12 cp-cp-hc 7 5 6
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13 cp-cp-hc 5 7 8
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14 cp-cp-cp 5 7 9
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15 cp-cp-hc 9 7 8
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16 cp-cp-hc 7 9 10
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17 cp-cp-cp 7 9 11
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18 cp-cp-hc 11 9 10
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19 cp-cp-cp 1 11 9
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20 cp-cp-hc 1 11 12
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21 cp-cp-hc 9 11 12
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22 hc-c=-c=1 15 14 4
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23 hc-c=-c=1 16 14 4
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24 hc-c=-hc 15 14 16
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25 cp-cp-hc 19 17 18
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26 cp-cp-hc 27 17 18
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27 cp-cp-cp 19 17 27
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28 cp-cp-c=1 17 19 20
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29 cp-cp-cp 17 19 21
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30 cp-cp-c=1 21 19 20
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31 cp-c=1-hc 19 20 29
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32 cp-c=1-c= 19 20 30
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33 hc-c=1-c= 29 20 30
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34 cp-cp-hc 19 21 22
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35 cp-cp-cp 19 21 23
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36 cp-cp-hc 23 21 22
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37 cp-cp-hc 21 23 24
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38 cp-cp-cp 21 23 25
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39 cp-cp-hc 25 23 24
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40 cp-cp-hc 23 25 26
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41 cp-cp-cp 23 25 27
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42 cp-cp-hc 27 25 26
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43 cp-cp-cp 17 27 25
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44 cp-cp-hc 17 27 28
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45 cp-cp-hc 25 27 28
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46 hc-c=-c=1 31 30 20
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47 hc-c=-c=1 32 30 20
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48 hc-c=-hc 31 30 32
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Dihedrals
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1 hc-cp-cp-c=1 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-c=1 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-c=1-hc 1 3 4 13
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10 cp-cp-c=1-c= 1 3 4 14
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11 cp-cp-c=1-hc 5 3 4 13
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12 cp-cp-c=1-c= 5 3 4 14
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13 cp-cp-cp-hc 1 3 5 6
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14 cp-cp-cp-cp 1 3 5 7
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15 hc-cp-cp-c=1 6 5 3 4
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16 cp-cp-cp-c=1 7 5 3 4
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17 cp-c=1-c=-hc 3 4 14 15
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18 cp-c=1-c=-hc 3 4 14 16
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19 hc-c=1-c=-hc 13 4 14 15
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20 hc-c=1-c=-hc 13 4 14 16
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21 cp-cp-cp-hc 3 5 7 8
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22 cp-cp-cp-cp 3 5 7 9
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23 hc-cp-cp-hc 6 5 7 8
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24 cp-cp-cp-hc 9 7 5 6
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25 cp-cp-cp-hc 5 7 9 10
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26 cp-cp-cp-cp 5 7 9 11
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27 hc-cp-cp-hc 8 7 9 10
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28 cp-cp-cp-hc 11 9 7 8
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29 cp-cp-cp-cp 7 9 11 1
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30 cp-cp-cp-hc 7 9 11 12
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31 cp-cp-cp-hc 1 11 9 10
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32 hc-cp-cp-hc 10 9 11 12
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33 hc-cp-cp-c=1 18 17 19 20
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34 cp-cp-cp-hc 21 19 17 18
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35 cp-cp-cp-c=1 27 17 19 20
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36 cp-cp-cp-cp 27 17 19 21
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37 cp-cp-cp-hc 25 27 17 18
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38 hc-cp-cp-hc 18 17 27 28
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39 cp-cp-cp-cp 19 17 27 25
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40 cp-cp-cp-hc 19 17 27 28
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41 cp-cp-c=1-hc 17 19 20 29
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42 cp-cp-c=1-c= 17 19 20 30
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43 cp-cp-c=1-hc 21 19 20 29
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44 cp-cp-c=1-c= 21 19 20 30
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45 cp-cp-cp-hc 17 19 21 22
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46 cp-cp-cp-cp 17 19 21 23
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47 hc-cp-cp-c=1 22 21 19 20
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48 cp-cp-cp-c=1 23 21 19 20
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49 cp-c=1-c=-hc 19 20 30 31
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50 cp-c=1-c=-hc 19 20 30 32
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51 hc-c=1-c=-hc 29 20 30 31
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52 hc-c=1-c=-hc 29 20 30 32
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53 cp-cp-cp-hc 19 21 23 24
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54 cp-cp-cp-cp 19 21 23 25
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55 hc-cp-cp-hc 22 21 23 24
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56 cp-cp-cp-hc 25 23 21 22
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57 cp-cp-cp-hc 21 23 25 26
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58 cp-cp-cp-cp 21 23 25 27
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59 hc-cp-cp-hc 24 23 25 26
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60 cp-cp-cp-hc 27 25 23 24
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61 cp-cp-cp-cp 23 25 27 17
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62 cp-cp-cp-hc 23 25 27 28
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63 cp-cp-cp-hc 17 27 25 26
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64 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-c=1 1 3 5 4
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3 cp-c=1-hc-c= 3 4 13 14
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4 cp-cp-cp-hc 3 5 7 6
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5 cp-cp-cp-hc 5 7 9 8
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6 cp-cp-cp-hc 7 9 11 10
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7 cp-cp-cp-hc 1 11 9 12
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8 hc-c=-hc-c=1 15 14 16 4
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9 cp-cp-cp-hc 19 17 27 18
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10 cp-cp-cp-c=1 17 19 21 20
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11 cp-c=1-hc-c= 19 20 29 30
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12 cp-cp-cp-hc 19 21 23 22
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13 cp-cp-cp-hc 21 23 25 24
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14 cp-cp-cp-hc 23 25 27 26
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15 cp-cp-cp-hc 17 27 25 28
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16 hc-c=-hc-c=1 31 30 32 20
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