mirror of
https://github.com/cp2k/cp2k.git
synced 2026-07-28 14:15:19 -04:00
2527 lines
198 KiB
Text
2527 lines
198 KiB
Text
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1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01
|
|
1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01 1.00800000E+00
|
|
1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01 1.60000000E+01
|
|
1.60000000E+01 1.20100000E+01 1.00800000E+00 1.00800000E+00 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.20100000E+01 1.00800000E+00 1.00800000E+00
|
|
1.60000000E+01 1.20100000E+01 1.60000000E+01 1.60000000E+01 1.20100000E+01
|
|
1.00800000E+00 1.00800000E+00 1.00800000E+00 1.20100000E+01 1.00800000E+00
|
|
1.20100000E+01 1.00800000E+00 1.00800000E+00 1.60000000E+01 1.20100000E+01
|
|
1.60000000E+01 1.60000000E+01
|
|
%FLAG ATOM_TYPE_INDEX
|
|
%FORMAT(10I8)
|
|
1 2 2 2 1 3 1 3 3 4
|
|
5 6 4 1 2 2 2 1 3 1
|
|
3 3 4 5 6 4 1 2 2 2
|
|
1 3 1 3 3 4 5 6 4 1
|
|
2 2 2 1 3 1 3 3 4 5
|
|
6 4 1 2 2 2 1 3 1 3
|
|
3 4 5 6 4 1 2 2 2 1
|
|
3 1 3 3 4 5 6 4 1 2
|
|
2 2 1 3 1 3 3 4 5 6
|
|
4 1 2 2 2 1 3 1 3 3
|
|
4 5 6 4 1 2 2 2 1 3
|
|
1 3 3 4 5 6 4 1 2 2
|
|
2 1 3 1 3 3 4 5 6 4
|
|
1 2 2 2 1 3 1 3 3 4
|
|
5 6 4 1 2 2 2 1 3 1
|
|
3 3 4 5 6 4 1 2 2 2
|
|
1 3 1 3 3 4 5 6 4 1
|
|
2 2 2 1 3 1 3 3 4 5
|
|
6 4 1 2 2 2 1 3 1 3
|
|
3 4 5 6 4 1 2 2 2 1
|
|
3 1 3 3 4 5 6 4 1 2
|
|
2 2 1 3 1 3 3 4 5 6
|
|
4 1 2 2 2 1 3 1 3 3
|
|
4 5 6 4 1 2 2 2 1 3
|
|
1 3 3 4 5 6 4 1 2 2
|
|
2 1 3 1 3 3 4 5 6 4
|
|
1 2 2 2 1 3 1 3 3 4
|
|
5 6 4 1 2 2 2 1 3 1
|
|
3 3 4 5 6 4 1 2 2 2
|
|
1 3 1 3 3 4 5 6 4 1
|
|
2 2 2 1 3 1 3 3 4 5
|
|
6 4 1 2 2 2 1 3 1 3
|
|
3 4 5 6 4 1 2 2 2 1
|
|
3 1 3 3 4 5 6 4 1 2
|
|
2 2 1 3 1 3 3 4 5 6
|
|
4 1 2 2 2 1 3 1 3 3
|
|
4 5 6 4 1 2 2 2 1 3
|
|
1 3 3 4 5 6 4 1 2 2
|
|
2 1 3 1 3 3 4 5 6 4
|
|
1 2 2 2 1 3 1 3 3 4
|
|
5 6 4 1 2 2 2 1 3 1
|
|
3 3 4 5 6 4 1 2 2 2
|
|
1 3 1 3 3 4 5 6 4 1
|
|
2 2 2 1 3 1 3 3 4 5
|
|
6 4 1 2 2 2 1 3 1 3
|
|
3 4 5 6 4 1 2 2 2 1
|
|
3 1 3 3 4 5 6 4 1 2
|
|
2 2 1 3 1 3 3 4 5 6
|
|
4 1 2 2 2 1 3 1 3 3
|
|
4 5 6 4 1 2 2 2 1 3
|
|
1 3 3 4 5 6 4 1 2 2
|
|
2 1 3 1 3 3 4 5 6 4
|
|
1 2 2 2 1 3 1 3 3 4
|
|
5 6 4 1 2 2 2 1 3 1
|
|
3 3 4 5 6 4 1 2 2 2
|
|
1 3 1 3 3 4 5 6 4 1
|
|
2 2 2 1 3 1 3 3 4 5
|
|
6 4
|
|
%FLAG NUMBER_EXCLUDED_ATOMS
|
|
%FORMAT(10I8)
|
|
11 6 5 4 8 6 6 4 3 3
|
|
2 1 1 11 6 5 4 8 6 6
|
|
4 3 3 2 1 1 11 6 5 4
|
|
8 6 6 4 3 3 2 1 1 11
|
|
6 5 4 8 6 6 4 3 3 2
|
|
1 1 11 6 5 4 8 6 6 4
|
|
3 3 2 1 1 11 6 5 4 8
|
|
6 6 4 3 3 2 1 1 11 6
|
|
5 4 8 6 6 4 3 3 2 1
|
|
1 11 6 5 4 8 6 6 4 3
|
|
3 2 1 1 11 6 5 4 8 6
|
|
6 4 3 3 2 1 1 11 6 5
|
|
4 8 6 6 4 3 3 2 1 1
|
|
11 6 5 4 8 6 6 4 3 3
|
|
2 1 1 11 6 5 4 8 6 6
|
|
4 3 3 2 1 1 11 6 5 4
|
|
8 6 6 4 3 3 2 1 1 11
|
|
6 5 4 8 6 6 4 3 3 2
|
|
1 1 11 6 5 4 8 6 6 4
|
|
3 3 2 1 1 11 6 5 4 8
|
|
6 6 4 3 3 2 1 1 11 6
|
|
5 4 8 6 6 4 3 3 2 1
|
|
1 11 6 5 4 8 6 6 4 3
|
|
3 2 1 1 11 6 5 4 8 6
|
|
6 4 3 3 2 1 1 11 6 5
|
|
4 8 6 6 4 3 3 2 1 1
|
|
11 6 5 4 8 6 6 4 3 3
|
|
2 1 1 11 6 5 4 8 6 6
|
|
4 3 3 2 1 1 11 6 5 4
|
|
8 6 6 4 3 3 2 1 1 11
|
|
6 5 4 8 6 6 4 3 3 2
|
|
1 1 11 6 5 4 8 6 6 4
|
|
3 3 2 1 1 11 6 5 4 8
|
|
6 6 4 3 3 2 1 1 11 6
|
|
5 4 8 6 6 4 3 3 2 1
|
|
1 11 6 5 4 8 6 6 4 3
|
|
3 2 1 1 11 6 5 4 8 6
|
|
6 4 3 3 2 1 1 11 6 5
|
|
4 8 6 6 4 3 3 2 1 1
|
|
11 6 5 4 8 6 6 4 3 3
|
|
2 1 1 11 6 5 4 8 6 6
|
|
4 3 3 2 1 1 11 6 5 4
|
|
8 6 6 4 3 3 2 1 1 11
|
|
6 5 4 8 6 6 4 3 3 2
|
|
1 1 11 6 5 4 8 6 6 4
|
|
3 3 2 1 1 11 6 5 4 8
|
|
6 6 4 3 3 2 1 1 11 6
|
|
5 4 8 6 6 4 3 3 2 1
|
|
1 11 6 5 4 8 6 6 4 3
|
|
3 2 1 1 11 6 5 4 8 6
|
|
6 4 3 3 2 1 1 11 6 5
|
|
4 8 6 6 4 3 3 2 1 1
|
|
11 6 5 4 8 6 6 4 3 3
|
|
2 1 1 11 6 5 4 8 6 6
|
|
4 3 3 2 1 1 11 6 5 4
|
|
8 6 6 4 3 3 2 1 1 11
|
|
6 5 4 8 6 6 4 3 3 2
|
|
1 1
|
|
%FLAG NONBONDED_PARM_INDEX
|
|
%FORMAT(10I8)
|
|
1 2 4 7 11 16 2 3 5 8
|
|
12 17 4 5 6 9 13 18 7 8
|
|
9 10 14 19 11 12 13 14 15 20
|
|
16 17 18 19 20 21
|
|
%FLAG RESIDUE_LABEL
|
|
%FORMAT(20a4)
|
|
MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL
|
|
MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL MOL
|
|
MOL MOL MOL MOL
|
|
%FLAG RESIDUE_POINTER
|
|
%FORMAT(10I8)
|
|
1 14 27 40 53 66 79 92 105 118
|
|
131 144 157 170 183 196 209 222 235 248
|
|
261 274 287 300 313 326 339 352 365 378
|
|
391 404 417 430 443 456 469 482 495 508
|
|
521 534 547 560
|
|
%FLAG BOND_FORCE_CONSTANT
|
|
%FORMAT(5E16.8)
|
|
3.41900000E+02 3.07600000E+02 3.40400000E+02 3.00500000E+02 4.01800000E+02
|
|
5.40400000E+02
|
|
%FLAG BOND_EQUIL_VALUE
|
|
%FORMAT(5E16.8)
|
|
1.08900000E+00 1.53000000E+00 1.09000000E+00 1.44000000E+00 1.35000000E+00
|
|
1.26000000E+00
|
|
%FLAG ANGLE_FORCE_CONSTANT
|
|
%FORMAT(5E16.8)
|
|
4.65000000E+01 4.00000000E+01 6.78000000E+01 3.50000000E+01 4.65000000E+01
|
|
6.30000000E+01 5.08000000E+01 3.93000000E+01 7.54000000E+01 7.74000000E+01
|
|
%FLAG ANGLE_EQUIL_VALUE
|
|
%FORMAT(5E16.8)
|
|
1.92021207E+00 1.91113635E+00 1.89891904E+00 1.91113635E+00 1.91968847E+00
|
|
2.04046530E+00 1.90363143E+00 1.91008915E+00 2.16228934E+00 1.87622975E+00
|
|
%FLAG DIHEDRAL_FORCE_CONSTANT
|
|
%FORMAT(5E16.8)
|
|
1.55555556E-01 8.00000000E-01 3.83000000E-01 1.60000000E-01 2.50000000E-01
|
|
2.70000000E+00 1.40000000E+00 3.83333333E-01 1.17500000E+00 1.44000000E-01
|
|
1.05000000E+01
|
|
%FLAG DIHEDRAL_PERIODICITY
|
|
%FORMAT(5E16.8)
|
|
3.00000000E+00 1.00000000E+00 3.00000000E+00 3.00000000E+00 1.00000000E+00
|
|
2.00000000E+00 1.00000000E+00 3.00000000E+00 2.00000000E+00 3.00000000E+00
|
|
2.00000000E+00
|
|
%FLAG DIHEDRAL_PHASE
|
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%FORMAT(5E16.8)
|
|
0.00000000E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
3.14159400E+00 3.14159400E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
3.14159400E+00
|
|
%FLAG SOLTY
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%FORMAT(5E16.8)
|
|
0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00
|
|
0.00000000E+00
|
|
%FLAG LENNARD_JONES_ACOEF
|
|
%FORMAT(5E16.8)
|
|
1.04308023E+06 9.71708117E+04 7.51607703E+03 6.78771368E+04 4.98586848E+03
|
|
3.25969625E+03 6.28541240E+05 5.33379252E+04 3.63097246E+04 3.61397723E+05
|
|
9.24822270E+05 8.61541883E+04 6.01816484E+04 5.57281136E+05 8.19971662E+05
|
|
6.47841731E+05 5.44261042E+04 3.69471530E+04 3.70622491E+05 5.74393458E+05
|
|
3.79876399E+05
|
|
%FLAG LENNARD_JONES_BCOEF
|
|
%FORMAT(5E16.8)
|
|
6.75612247E+02 1.26919150E+02 2.17257828E+01 1.06076943E+02 1.76949863E+01
|
|
1.43076527E+01 5.85549272E+02 1.04986921E+02 8.66220817E+01 4.95732238E+02
|
|
5.99015525E+02 1.12529845E+02 9.40505980E+01 5.19163331E+02 5.31102864E+02
|
|
6.26720080E+02 1.11805549E+02 9.21192136E+01 5.29252520E+02 5.55666448E+02
|
|
5.64885984E+02
|
|
%FLAG BONDS_INC_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 3 1 0 6 1 0 9 1 12
|
|
15 3 18 21 3 18 24 3 42 39
|
|
1 45 39 1 48 39 1 54 51 3
|
|
60 57 3 63 57 3 81 78 1 84
|
|
78 1 87 78 1 93 90 3 99 96
|
|
3 102 96 3 120 117 1 123 117 1
|
|
126 117 1 132 129 3 138 135 3 141
|
|
135 3 159 156 1 162 156 1 165 156
|
|
1 171 168 3 177 174 3 180 174 3
|
|
198 195 1 201 195 1 204 195 1 210
|
|
207 3 216 213 3 219 213 3 237 234
|
|
1 240 234 1 243 234 1 249 246 3
|
|
255 252 3 258 252 3 276 273 1 279
|
|
273 1 282 273 1 288 285 3 294 291
|
|
3 297 291 3 315 312 1 318 312 1
|
|
321 312 1 327 324 3 333 330 3 336
|
|
330 3 354 351 1 357 351 1 360 351
|
|
1 366 363 3 372 369 3 375 369 3
|
|
393 390 1 396 390 1 399 390 1 405
|
|
402 3 411 408 3 414 408 3 432 429
|
|
1 435 429 1 438 429 1 444 441 3
|
|
450 447 3 453 447 3 471 468 1 474
|
|
468 1 477 468 1 483 480 3 489 486
|
|
3 492 486 3 510 507 1 513 507 1
|
|
516 507 1 522 519 3 528 525 3 531
|
|
525 3 549 546 1 552 546 1 555 546
|
|
1 561 558 3 567 564 3 570 564 3
|
|
588 585 1 591 585 1 594 585 1 600
|
|
597 3 606 603 3 609 603 3 627 624
|
|
1 630 624 1 633 624 1 639 636 3
|
|
645 642 3 648 642 3 666 663 1 669
|
|
663 1 672 663 1 678 675 3 684 681
|
|
3 687 681 3 705 702 1 708 702 1
|
|
711 702 1 717 714 3 723 720 3 726
|
|
720 3 744 741 1 747 741 1 750 741
|
|
1 756 753 3 762 759 3 765 759 3
|
|
783 780 1 786 780 1 789 780 1 795
|
|
792 3 801 798 3 804 798 3 822 819
|
|
1 825 819 1 828 819 1 834 831 3
|
|
840 837 3 843 837 3 861 858 1 864
|
|
858 1 867 858 1 873 870 3 879 876
|
|
3 882 876 3 900 897 1 903 897 1
|
|
906 897 1 912 909 3 918 915 3 921
|
|
915 3 939 936 1 942 936 1 945 936
|
|
1 951 948 3 957 954 3 960 954 3
|
|
978 975 1 981 975 1 984 975 1 990
|
|
987 3 996 993 3 999 993 3 1017 1014
|
|
1 1020 1014 1 1023 1014 1 1029 1026 3
|
|
1035 1032 3 1038 1032 3 1056 1053 1 1059
|
|
1053 1 1062 1053 1 1068 1065 3 1074 1071
|
|
3 1077 1071 3 1095 1092 1 1098 1092 1
|
|
1101 1092 1 1107 1104 3 1113 1110 3 1116
|
|
1110 3 1134 1131 1 1137 1131 1 1140 1131
|
|
1 1146 1143 3 1152 1149 3 1155 1149 3
|
|
1173 1170 1 1176 1170 1 1179 1170 1 1185
|
|
1182 3 1191 1188 3 1194 1188 3 1212 1209
|
|
1 1215 1209 1 1218 1209 1 1224 1221 3
|
|
1230 1227 3 1233 1227 3 1251 1248 1 1254
|
|
1248 1 1257 1248 1 1263 1260 3 1269 1266
|
|
3 1272 1266 3 1290 1287 1 1293 1287 1
|
|
1296 1287 1 1302 1299 3 1308 1305 3 1311
|
|
1305 3 1329 1326 1 1332 1326 1 1335 1326
|
|
1 1341 1338 3 1347 1344 3 1350 1344 3
|
|
1368 1365 1 1371 1365 1 1374 1365 1 1380
|
|
1377 3 1386 1383 3 1389 1383 3 1407 1404
|
|
1 1410 1404 1 1413 1404 1 1419 1416 3
|
|
1425 1422 3 1428 1422 3 1446 1443 1 1449
|
|
1443 1 1452 1443 1 1458 1455 3 1464 1461
|
|
3 1467 1461 3 1485 1482 1 1488 1482 1
|
|
1491 1482 1 1497 1494 3 1503 1500 3 1506
|
|
1500 3 1524 1521 1 1527 1521 1 1530 1521
|
|
1 1536 1533 3 1542 1539 3 1545 1539 3
|
|
1563 1560 1 1566 1560 1 1569 1560 1 1575
|
|
1572 3 1581 1578 3 1584 1578 3 1602 1599
|
|
1 1605 1599 1 1608 1599 1 1614 1611 3
|
|
1620 1617 3 1623 1617 3 1641 1638 1 1644
|
|
1638 1 1647 1638 1 1653 1650 3 1659 1656
|
|
3 1662 1656 3 1680 1677 1 1683 1677 1
|
|
1686 1677 1 1692 1689 3 1698 1695 3 1701
|
|
1695 3
|
|
%FLAG BONDS_WITHOUT_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 12 2 12 18 2 12 36 4 18
|
|
27 4 27 30 5 30 33 6 30 36
|
|
5 51 39 2 57 51 2 66 57 4
|
|
69 66 5 72 69 6 75 51 4 75
|
|
69 5 90 78 2 96 90 2 105 96
|
|
4 108 105 5 111 108 6 114 90 4
|
|
114 108 5 129 117 2 135 129 2 144
|
|
135 4 147 144 5 150 147 6 153 129
|
|
4 153 147 5 168 156 2 174 168 2
|
|
183 174 4 186 183 5 189 186 6 192
|
|
168 4 192 186 5 207 195 2 213 207
|
|
2 222 213 4 225 222 5 228 225 6
|
|
231 207 4 231 225 5 246 234 2 252
|
|
246 2 261 252 4 264 261 5 267 264
|
|
6 270 246 4 270 264 5 285 273 2
|
|
291 285 2 300 291 4 303 300 5 306
|
|
303 6 309 285 4 309 303 5 324 312
|
|
2 330 324 2 339 330 4 342 339 5
|
|
345 342 6 348 324 4 348 342 5 363
|
|
351 2 369 363 2 378 369 4 381 378
|
|
5 384 381 6 387 363 4 387 381 5
|
|
402 390 2 408 402 2 417 408 4 420
|
|
417 5 423 420 6 426 402 4 426 420
|
|
5 441 429 2 447 441 2 456 447 4
|
|
459 456 5 462 459 6 465 441 4 465
|
|
459 5 480 468 2 486 480 2 495 486
|
|
4 498 495 5 501 498 6 504 480 4
|
|
504 498 5 519 507 2 525 519 2 534
|
|
525 4 537 534 5 540 537 6 543 519
|
|
4 543 537 5 558 546 2 564 558 2
|
|
573 564 4 576 573 5 579 576 6 582
|
|
558 4 582 576 5 597 585 2 603 597
|
|
2 612 603 4 615 612 5 618 615 6
|
|
621 597 4 621 615 5 636 624 2 642
|
|
636 2 651 642 4 654 651 5 657 654
|
|
6 660 636 4 660 654 5 675 663 2
|
|
681 675 2 690 681 4 693 690 5 696
|
|
693 6 699 675 4 699 693 5 714 702
|
|
2 720 714 2 729 720 4 732 729 5
|
|
735 732 6 738 714 4 738 732 5 753
|
|
741 2 759 753 2 768 759 4 771 768
|
|
5 774 771 6 777 753 4 777 771 5
|
|
792 780 2 798 792 2 807 798 4 810
|
|
807 5 813 810 6 816 792 4 816 810
|
|
5 831 819 2 837 831 2 846 837 4
|
|
849 846 5 852 849 6 855 831 4 855
|
|
849 5 870 858 2 876 870 2 885 876
|
|
4 888 885 5 891 888 6 894 870 4
|
|
894 888 5 909 897 2 915 909 2 924
|
|
915 4 927 924 5 930 927 6 933 909
|
|
4 933 927 5 948 936 2 954 948 2
|
|
963 954 4 966 963 5 969 966 6 972
|
|
948 4 972 966 5 987 975 2 993 987
|
|
2 1002 993 4 1005 1002 5 1008 1005 6
|
|
1011 987 4 1011 1005 5 1026 1014 2 1032
|
|
1026 2 1041 1032 4 1044 1041 5 1047 1044
|
|
6 1050 1026 4 1050 1044 5 1065 1053 2
|
|
1071 1065 2 1080 1071 4 1083 1080 5 1086
|
|
1083 6 1089 1065 4 1089 1083 5 1104 1092
|
|
2 1110 1104 2 1119 1110 4 1122 1119 5
|
|
1125 1122 6 1128 1104 4 1128 1122 5 1143
|
|
1131 2 1149 1143 2 1158 1149 4 1161 1158
|
|
5 1164 1161 6 1167 1143 4 1167 1161 5
|
|
1182 1170 2 1188 1182 2 1197 1188 4 1200
|
|
1197 5 1203 1200 6 1206 1182 4 1206 1200
|
|
5 1221 1209 2 1227 1221 2 1236 1227 4
|
|
1239 1236 5 1242 1239 6 1245 1221 4 1245
|
|
1239 5 1260 1248 2 1266 1260 2 1275 1266
|
|
4 1278 1275 5 1281 1278 6 1284 1260 4
|
|
1284 1278 5 1299 1287 2 1305 1299 2 1314
|
|
1305 4 1317 1314 5 1320 1317 6 1323 1299
|
|
4 1323 1317 5 1338 1326 2 1344 1338 2
|
|
1353 1344 4 1356 1353 5 1359 1356 6 1362
|
|
1338 4 1362 1356 5 1377 1365 2 1383 1377
|
|
2 1392 1383 4 1395 1392 5 1398 1395 6
|
|
1401 1377 4 1401 1395 5 1416 1404 2 1422
|
|
1416 2 1431 1422 4 1434 1431 5 1437 1434
|
|
6 1440 1416 4 1440 1434 5 1455 1443 2
|
|
1461 1455 2 1470 1461 4 1473 1470 5 1476
|
|
1473 6 1479 1455 4 1479 1473 5 1494 1482
|
|
2 1500 1494 2 1509 1500 4 1512 1509 5
|
|
1515 1512 6 1518 1494 4 1518 1512 5 1533
|
|
1521 2 1539 1533 2 1548 1539 4 1551 1548
|
|
5 1554 1551 6 1557 1533 4 1557 1551 5
|
|
1572 1560 2 1578 1572 2 1587 1578 4 1590
|
|
1587 5 1593 1590 6 1596 1572 4 1596 1590
|
|
5 1611 1599 2 1617 1611 2 1626 1617 4
|
|
1629 1626 5 1632 1629 6 1635 1611 4 1635
|
|
1629 5 1650 1638 2 1656 1650 2 1665 1656
|
|
4 1668 1665 5 1671 1668 6 1674 1650 4
|
|
1674 1668 5 1689 1677 2 1695 1689 2 1704
|
|
1695 4 1707 1704 5 1710 1707 6 1713 1689
|
|
4 1713 1707 5
|
|
%FLAG ANGLES_INC_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 12 15 1 3 0 6 4 3 0
|
|
9 4 3 0 12 5 6 0 9 4
|
|
6 0 12 5 9 0 12 5 12 18
|
|
21 1 12 18 24 1 15 12 18 1
|
|
15 12 36 7 21 18 24 8 21 18
|
|
27 7 24 18 27 7 45 39 42 4
|
|
48 39 42 4 48 39 45 4 51 39
|
|
42 5 51 39 45 5 51 39 48 5
|
|
54 51 39 1 57 51 54 1 60 57
|
|
51 1 63 57 51 1 63 57 60 8
|
|
66 57 60 7 66 57 63 7 75 51
|
|
54 7 84 78 81 4 87 78 81 4
|
|
87 78 84 4 90 78 81 5 90 78
|
|
84 5 90 78 87 5 93 90 78 1
|
|
96 90 93 1 99 96 90 1 102 96
|
|
90 1 102 96 99 8 105 96 99 7
|
|
105 96 102 7 114 90 93 7 123 117
|
|
120 4 126 117 120 4 126 117 123 4
|
|
129 117 120 5 129 117 123 5 129 117
|
|
126 5 132 129 117 1 135 129 132 1
|
|
138 135 129 1 141 135 129 1 141 135
|
|
138 8 144 135 138 7 144 135 141 7
|
|
153 129 132 7 162 156 159 4 165 156
|
|
159 4 165 156 162 4 168 156 159 5
|
|
168 156 162 5 168 156 165 5 171 168
|
|
156 1 174 168 171 1 177 174 168 1
|
|
180 174 168 1 180 174 177 8 183 174
|
|
177 7 183 174 180 7 192 168 171 7
|
|
201 195 198 4 204 195 198 4 204 195
|
|
201 4 207 195 198 5 207 195 201 5
|
|
207 195 204 5 210 207 195 1 213 207
|
|
210 1 216 213 207 1 219 213 207 1
|
|
219 213 216 8 222 213 216 7 222 213
|
|
219 7 231 207 210 7 240 234 237 4
|
|
243 234 237 4 243 234 240 4 246 234
|
|
237 5 246 234 240 5 246 234 243 5
|
|
249 246 234 1 252 246 249 1 255 252
|
|
246 1 258 252 246 1 258 252 255 8
|
|
261 252 255 7 261 252 258 7 270 246
|
|
249 7 279 273 276 4 282 273 276 4
|
|
282 273 279 4 285 273 276 5 285 273
|
|
279 5 285 273 282 5 288 285 273 1
|
|
291 285 288 1 294 291 285 1 297 291
|
|
285 1 297 291 294 8 300 291 294 7
|
|
300 291 297 7 309 285 288 7 318 312
|
|
315 4 321 312 315 4 321 312 318 4
|
|
324 312 315 5 324 312 318 5 324 312
|
|
321 5 327 324 312 1 330 324 327 1
|
|
333 330 324 1 336 330 324 1 336 330
|
|
333 8 339 330 333 7 339 330 336 7
|
|
348 324 327 7 357 351 354 4 360 351
|
|
354 4 360 351 357 4 363 351 354 5
|
|
363 351 357 5 363 351 360 5 366 363
|
|
351 1 369 363 366 1 372 369 363 1
|
|
375 369 363 1 375 369 372 8 378 369
|
|
372 7 378 369 375 7 387 363 366 7
|
|
396 390 393 4 399 390 393 4 399 390
|
|
396 4 402 390 393 5 402 390 396 5
|
|
402 390 399 5 405 402 390 1 408 402
|
|
405 1 411 408 402 1 414 408 402 1
|
|
414 408 411 8 417 408 411 7 417 408
|
|
414 7 426 402 405 7 435 429 432 4
|
|
438 429 432 4 438 429 435 4 441 429
|
|
432 5 441 429 435 5 441 429 438 5
|
|
444 441 429 1 447 441 444 1 450 447
|
|
441 1 453 447 441 1 453 447 450 8
|
|
456 447 450 7 456 447 453 7 465 441
|
|
444 7 474 468 471 4 477 468 471 4
|
|
477 468 474 4 480 468 471 5 480 468
|
|
474 5 480 468 477 5 483 480 468 1
|
|
486 480 483 1 489 486 480 1 492 486
|
|
480 1 492 486 489 8 495 486 489 7
|
|
495 486 492 7 504 480 483 7 513 507
|
|
510 4 516 507 510 4 516 507 513 4
|
|
519 507 510 5 519 507 513 5 519 507
|
|
516 5 522 519 507 1 525 519 522 1
|
|
528 525 519 1 531 525 519 1 531 525
|
|
528 8 534 525 528 7 534 525 531 7
|
|
543 519 522 7 552 546 549 4 555 546
|
|
549 4 555 546 552 4 558 546 549 5
|
|
558 546 552 5 558 546 555 5 561 558
|
|
546 1 564 558 561 1 567 564 558 1
|
|
570 564 558 1 570 564 567 8 573 564
|
|
567 7 573 564 570 7 582 558 561 7
|
|
591 585 588 4 594 585 588 4 594 585
|
|
591 4 597 585 588 5 597 585 591 5
|
|
597 585 594 5 600 597 585 1 603 597
|
|
600 1 606 603 597 1 609 603 597 1
|
|
609 603 606 8 612 603 606 7 612 603
|
|
609 7 621 597 600 7 630 624 627 4
|
|
633 624 627 4 633 624 630 4 636 624
|
|
627 5 636 624 630 5 636 624 633 5
|
|
639 636 624 1 642 636 639 1 645 642
|
|
636 1 648 642 636 1 648 642 645 8
|
|
651 642 645 7 651 642 648 7 660 636
|
|
639 7 669 663 666 4 672 663 666 4
|
|
672 663 669 4 675 663 666 5 675 663
|
|
669 5 675 663 672 5 678 675 663 1
|
|
681 675 678 1 684 681 675 1 687 681
|
|
675 1 687 681 684 8 690 681 684 7
|
|
690 681 687 7 699 675 678 7 708 702
|
|
705 4 711 702 705 4 711 702 708 4
|
|
714 702 705 5 714 702 708 5 714 702
|
|
711 5 717 714 702 1 720 714 717 1
|
|
723 720 714 1 726 720 714 1 726 720
|
|
723 8 729 720 723 7 729 720 726 7
|
|
738 714 717 7 747 741 744 4 750 741
|
|
744 4 750 741 747 4 753 741 744 5
|
|
753 741 747 5 753 741 750 5 756 753
|
|
741 1 759 753 756 1 762 759 753 1
|
|
765 759 753 1 765 759 762 8 768 759
|
|
762 7 768 759 765 7 777 753 756 7
|
|
786 780 783 4 789 780 783 4 789 780
|
|
786 4 792 780 783 5 792 780 786 5
|
|
792 780 789 5 795 792 780 1 798 792
|
|
795 1 801 798 792 1 804 798 792 1
|
|
804 798 801 8 807 798 801 7 807 798
|
|
804 7 816 792 795 7 825 819 822 4
|
|
828 819 822 4 828 819 825 4 831 819
|
|
822 5 831 819 825 5 831 819 828 5
|
|
834 831 819 1 837 831 834 1 840 837
|
|
831 1 843 837 831 1 843 837 840 8
|
|
846 837 840 7 846 837 843 7 855 831
|
|
834 7 864 858 861 4 867 858 861 4
|
|
867 858 864 4 870 858 861 5 870 858
|
|
864 5 870 858 867 5 873 870 858 1
|
|
876 870 873 1 879 876 870 1 882 876
|
|
870 1 882 876 879 8 885 876 879 7
|
|
885 876 882 7 894 870 873 7 903 897
|
|
900 4 906 897 900 4 906 897 903 4
|
|
909 897 900 5 909 897 903 5 909 897
|
|
906 5 912 909 897 1 915 909 912 1
|
|
918 915 909 1 921 915 909 1 921 915
|
|
918 8 924 915 918 7 924 915 921 7
|
|
933 909 912 7 942 936 939 4 945 936
|
|
939 4 945 936 942 4 948 936 939 5
|
|
948 936 942 5 948 936 945 5 951 948
|
|
936 1 954 948 951 1 957 954 948 1
|
|
960 954 948 1 960 954 957 8 963 954
|
|
957 7 963 954 960 7 972 948 951 7
|
|
981 975 978 4 984 975 978 4 984 975
|
|
981 4 987 975 978 5 987 975 981 5
|
|
987 975 984 5 990 987 975 1 993 987
|
|
990 1 996 993 987 1 999 993 987 1
|
|
999 993 996 8 1002 993 996 7 1002 993
|
|
999 7 1011 987 990 7 1020 1014 1017 4
|
|
1023 1014 1017 4 1023 1014 1020 4 1026 1014
|
|
1017 5 1026 1014 1020 5 1026 1014 1023 5
|
|
1029 1026 1014 1 1032 1026 1029 1 1035 1032
|
|
1026 1 1038 1032 1026 1 1038 1032 1035 8
|
|
1041 1032 1035 7 1041 1032 1038 7 1050 1026
|
|
1029 7 1059 1053 1056 4 1062 1053 1056 4
|
|
1062 1053 1059 4 1065 1053 1056 5 1065 1053
|
|
1059 5 1065 1053 1062 5 1068 1065 1053 1
|
|
1071 1065 1068 1 1074 1071 1065 1 1077 1071
|
|
1065 1 1077 1071 1074 8 1080 1071 1074 7
|
|
1080 1071 1077 7 1089 1065 1068 7 1098 1092
|
|
1095 4 1101 1092 1095 4 1101 1092 1098 4
|
|
1104 1092 1095 5 1104 1092 1098 5 1104 1092
|
|
1101 5 1107 1104 1092 1 1110 1104 1107 1
|
|
1113 1110 1104 1 1116 1110 1104 1 1116 1110
|
|
1113 8 1119 1110 1113 7 1119 1110 1116 7
|
|
1128 1104 1107 7 1137 1131 1134 4 1140 1131
|
|
1134 4 1140 1131 1137 4 1143 1131 1134 5
|
|
1143 1131 1137 5 1143 1131 1140 5 1146 1143
|
|
1131 1 1149 1143 1146 1 1152 1149 1143 1
|
|
1155 1149 1143 1 1155 1149 1152 8 1158 1149
|
|
1152 7 1158 1149 1155 7 1167 1143 1146 7
|
|
1176 1170 1173 4 1179 1170 1173 4 1179 1170
|
|
1176 4 1182 1170 1173 5 1182 1170 1176 5
|
|
1182 1170 1179 5 1185 1182 1170 1 1188 1182
|
|
1185 1 1191 1188 1182 1 1194 1188 1182 1
|
|
1194 1188 1191 8 1197 1188 1191 7 1197 1188
|
|
1194 7 1206 1182 1185 7 1215 1209 1212 4
|
|
1218 1209 1212 4 1218 1209 1215 4 1221 1209
|
|
1212 5 1221 1209 1215 5 1221 1209 1218 5
|
|
1224 1221 1209 1 1227 1221 1224 1 1230 1227
|
|
1221 1 1233 1227 1221 1 1233 1227 1230 8
|
|
1236 1227 1230 7 1236 1227 1233 7 1245 1221
|
|
1224 7 1254 1248 1251 4 1257 1248 1251 4
|
|
1257 1248 1254 4 1260 1248 1251 5 1260 1248
|
|
1254 5 1260 1248 1257 5 1263 1260 1248 1
|
|
1266 1260 1263 1 1269 1266 1260 1 1272 1266
|
|
1260 1 1272 1266 1269 8 1275 1266 1269 7
|
|
1275 1266 1272 7 1284 1260 1263 7 1293 1287
|
|
1290 4 1296 1287 1290 4 1296 1287 1293 4
|
|
1299 1287 1290 5 1299 1287 1293 5 1299 1287
|
|
1296 5 1302 1299 1287 1 1305 1299 1302 1
|
|
1308 1305 1299 1 1311 1305 1299 1 1311 1305
|
|
1308 8 1314 1305 1308 7 1314 1305 1311 7
|
|
1323 1299 1302 7 1332 1326 1329 4 1335 1326
|
|
1329 4 1335 1326 1332 4 1338 1326 1329 5
|
|
1338 1326 1332 5 1338 1326 1335 5 1341 1338
|
|
1326 1 1344 1338 1341 1 1347 1344 1338 1
|
|
1350 1344 1338 1 1350 1344 1347 8 1353 1344
|
|
1347 7 1353 1344 1350 7 1362 1338 1341 7
|
|
1371 1365 1368 4 1374 1365 1368 4 1374 1365
|
|
1371 4 1377 1365 1368 5 1377 1365 1371 5
|
|
1377 1365 1374 5 1380 1377 1365 1 1383 1377
|
|
1380 1 1386 1383 1377 1 1389 1383 1377 1
|
|
1389 1383 1386 8 1392 1383 1386 7 1392 1383
|
|
1389 7 1401 1377 1380 7 1410 1404 1407 4
|
|
1413 1404 1407 4 1413 1404 1410 4 1416 1404
|
|
1407 5 1416 1404 1410 5 1416 1404 1413 5
|
|
1419 1416 1404 1 1422 1416 1419 1 1425 1422
|
|
1416 1 1428 1422 1416 1 1428 1422 1425 8
|
|
1431 1422 1425 7 1431 1422 1428 7 1440 1416
|
|
1419 7 1449 1443 1446 4 1452 1443 1446 4
|
|
1452 1443 1449 4 1455 1443 1446 5 1455 1443
|
|
1449 5 1455 1443 1452 5 1458 1455 1443 1
|
|
1461 1455 1458 1 1464 1461 1455 1 1467 1461
|
|
1455 1 1467 1461 1464 8 1470 1461 1464 7
|
|
1470 1461 1467 7 1479 1455 1458 7 1488 1482
|
|
1485 4 1491 1482 1485 4 1491 1482 1488 4
|
|
1494 1482 1485 5 1494 1482 1488 5 1494 1482
|
|
1491 5 1497 1494 1482 1 1500 1494 1497 1
|
|
1503 1500 1494 1 1506 1500 1494 1 1506 1500
|
|
1503 8 1509 1500 1503 7 1509 1500 1506 7
|
|
1518 1494 1497 7 1527 1521 1524 4 1530 1521
|
|
1524 4 1530 1521 1527 4 1533 1521 1524 5
|
|
1533 1521 1527 5 1533 1521 1530 5 1536 1533
|
|
1521 1 1539 1533 1536 1 1542 1539 1533 1
|
|
1545 1539 1533 1 1545 1539 1542 8 1548 1539
|
|
1542 7 1548 1539 1545 7 1557 1533 1536 7
|
|
1566 1560 1563 4 1569 1560 1563 4 1569 1560
|
|
1566 4 1572 1560 1563 5 1572 1560 1566 5
|
|
1572 1560 1569 5 1575 1572 1560 1 1578 1572
|
|
1575 1 1581 1578 1572 1 1584 1578 1572 1
|
|
1584 1578 1581 8 1587 1578 1581 7 1587 1578
|
|
1584 7 1596 1572 1575 7 1605 1599 1602 4
|
|
1608 1599 1602 4 1608 1599 1605 4 1611 1599
|
|
1602 5 1611 1599 1605 5 1611 1599 1608 5
|
|
1614 1611 1599 1 1617 1611 1614 1 1620 1617
|
|
1611 1 1623 1617 1611 1 1623 1617 1620 8
|
|
1626 1617 1620 7 1626 1617 1623 7 1635 1611
|
|
1614 7 1644 1638 1641 4 1647 1638 1641 4
|
|
1647 1638 1644 4 1650 1638 1641 5 1650 1638
|
|
1644 5 1650 1638 1647 5 1653 1650 1638 1
|
|
1656 1650 1653 1 1659 1656 1650 1 1662 1656
|
|
1650 1 1662 1656 1659 8 1665 1656 1659 7
|
|
1665 1656 1662 7 1674 1650 1653 7 1683 1677
|
|
1680 4 1686 1677 1680 4 1686 1677 1683 4
|
|
1689 1677 1680 5 1689 1677 1683 5 1689 1677
|
|
1686 5 1692 1689 1677 1 1695 1689 1692 1
|
|
1698 1695 1689 1 1701 1695 1689 1 1701 1695
|
|
1698 8 1704 1695 1698 7 1704 1695 1701 7
|
|
1713 1689 1692 7
|
|
%FLAG ANGLES_WITHOUT_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 12 18 2 0 12 36 3 12 18
|
|
27 3 12 36 30 6 18 12 36 3
|
|
18 27 30 6 27 30 33 9 27 30
|
|
36 10 33 30 36 9 57 51 39 2
|
|
66 57 51 3 69 66 57 6 69 75
|
|
51 6 72 69 66 9 75 51 39 3
|
|
75 51 57 3 75 69 66 10 75 69
|
|
72 9 96 90 78 2 105 96 90 3
|
|
108 105 96 6 108 114 90 6 111 108
|
|
105 9 114 90 78 3 114 90 96 3
|
|
114 108 105 10 114 108 111 9 135 129
|
|
117 2 144 135 129 3 147 144 135 6
|
|
147 153 129 6 150 147 144 9 153 129
|
|
117 3 153 129 135 3 153 147 144 10
|
|
153 147 150 9 174 168 156 2 183 174
|
|
168 3 186 183 174 6 186 192 168 6
|
|
189 186 183 9 192 168 156 3 192 168
|
|
174 3 192 186 183 10 192 186 189 9
|
|
213 207 195 2 222 213 207 3 225 222
|
|
213 6 225 231 207 6 228 225 222 9
|
|
231 207 195 3 231 207 213 3 231 225
|
|
222 10 231 225 228 9 252 246 234 2
|
|
261 252 246 3 264 261 252 6 264 270
|
|
246 6 267 264 261 9 270 246 234 3
|
|
270 246 252 3 270 264 261 10 270 264
|
|
267 9 291 285 273 2 300 291 285 3
|
|
303 300 291 6 303 309 285 6 306 303
|
|
300 9 309 285 273 3 309 285 291 3
|
|
309 303 300 10 309 303 306 9 330 324
|
|
312 2 339 330 324 3 342 339 330 6
|
|
342 348 324 6 345 342 339 9 348 324
|
|
312 3 348 324 330 3 348 342 339 10
|
|
348 342 345 9 369 363 351 2 378 369
|
|
363 3 381 378 369 6 381 387 363 6
|
|
384 381 378 9 387 363 351 3 387 363
|
|
369 3 387 381 378 10 387 381 384 9
|
|
408 402 390 2 417 408 402 3 420 417
|
|
408 6 420 426 402 6 423 420 417 9
|
|
426 402 390 3 426 402 408 3 426 420
|
|
417 10 426 420 423 9 447 441 429 2
|
|
456 447 441 3 459 456 447 6 459 465
|
|
441 6 462 459 456 9 465 441 429 3
|
|
465 441 447 3 465 459 456 10 465 459
|
|
462 9 486 480 468 2 495 486 480 3
|
|
498 495 486 6 498 504 480 6 501 498
|
|
495 9 504 480 468 3 504 480 486 3
|
|
504 498 495 10 504 498 501 9 525 519
|
|
507 2 534 525 519 3 537 534 525 6
|
|
537 543 519 6 540 537 534 9 543 519
|
|
507 3 543 519 525 3 543 537 534 10
|
|
543 537 540 9 564 558 546 2 573 564
|
|
558 3 576 573 564 6 576 582 558 6
|
|
579 576 573 9 582 558 546 3 582 558
|
|
564 3 582 576 573 10 582 576 579 9
|
|
603 597 585 2 612 603 597 3 615 612
|
|
603 6 615 621 597 6 618 615 612 9
|
|
621 597 585 3 621 597 603 3 621 615
|
|
612 10 621 615 618 9 642 636 624 2
|
|
651 642 636 3 654 651 642 6 654 660
|
|
636 6 657 654 651 9 660 636 624 3
|
|
660 636 642 3 660 654 651 10 660 654
|
|
657 9 681 675 663 2 690 681 675 3
|
|
693 690 681 6 693 699 675 6 696 693
|
|
690 9 699 675 663 3 699 675 681 3
|
|
699 693 690 10 699 693 696 9 720 714
|
|
702 2 729 720 714 3 732 729 720 6
|
|
732 738 714 6 735 732 729 9 738 714
|
|
702 3 738 714 720 3 738 732 729 10
|
|
738 732 735 9 759 753 741 2 768 759
|
|
753 3 771 768 759 6 771 777 753 6
|
|
774 771 768 9 777 753 741 3 777 753
|
|
759 3 777 771 768 10 777 771 774 9
|
|
798 792 780 2 807 798 792 3 810 807
|
|
798 6 810 816 792 6 813 810 807 9
|
|
816 792 780 3 816 792 798 3 816 810
|
|
807 10 816 810 813 9 837 831 819 2
|
|
846 837 831 3 849 846 837 6 849 855
|
|
831 6 852 849 846 9 855 831 819 3
|
|
855 831 837 3 855 849 846 10 855 849
|
|
852 9 876 870 858 2 885 876 870 3
|
|
888 885 876 6 888 894 870 6 891 888
|
|
885 9 894 870 858 3 894 870 876 3
|
|
894 888 885 10 894 888 891 9 915 909
|
|
897 2 924 915 909 3 927 924 915 6
|
|
927 933 909 6 930 927 924 9 933 909
|
|
897 3 933 909 915 3 933 927 924 10
|
|
933 927 930 9 954 948 936 2 963 954
|
|
948 3 966 963 954 6 966 972 948 6
|
|
969 966 963 9 972 948 936 3 972 948
|
|
954 3 972 966 963 10 972 966 969 9
|
|
993 987 975 2 1002 993 987 3 1005 1002
|
|
993 6 1005 1011 987 6 1008 1005 1002 9
|
|
1011 987 975 3 1011 987 993 3 1011 1005
|
|
1002 10 1011 1005 1008 9 1032 1026 1014 2
|
|
1041 1032 1026 3 1044 1041 1032 6 1044 1050
|
|
1026 6 1047 1044 1041 9 1050 1026 1014 3
|
|
1050 1026 1032 3 1050 1044 1041 10 1050 1044
|
|
1047 9 1071 1065 1053 2 1080 1071 1065 3
|
|
1083 1080 1071 6 1083 1089 1065 6 1086 1083
|
|
1080 9 1089 1065 1053 3 1089 1065 1071 3
|
|
1089 1083 1080 10 1089 1083 1086 9 1110 1104
|
|
1092 2 1119 1110 1104 3 1122 1119 1110 6
|
|
1122 1128 1104 6 1125 1122 1119 9 1128 1104
|
|
1092 3 1128 1104 1110 3 1128 1122 1119 10
|
|
1128 1122 1125 9 1149 1143 1131 2 1158 1149
|
|
1143 3 1161 1158 1149 6 1161 1167 1143 6
|
|
1164 1161 1158 9 1167 1143 1131 3 1167 1143
|
|
1149 3 1167 1161 1158 10 1167 1161 1164 9
|
|
1188 1182 1170 2 1197 1188 1182 3 1200 1197
|
|
1188 6 1200 1206 1182 6 1203 1200 1197 9
|
|
1206 1182 1170 3 1206 1182 1188 3 1206 1200
|
|
1197 10 1206 1200 1203 9 1227 1221 1209 2
|
|
1236 1227 1221 3 1239 1236 1227 6 1239 1245
|
|
1221 6 1242 1239 1236 9 1245 1221 1209 3
|
|
1245 1221 1227 3 1245 1239 1236 10 1245 1239
|
|
1242 9 1266 1260 1248 2 1275 1266 1260 3
|
|
1278 1275 1266 6 1278 1284 1260 6 1281 1278
|
|
1275 9 1284 1260 1248 3 1284 1260 1266 3
|
|
1284 1278 1275 10 1284 1278 1281 9 1305 1299
|
|
1287 2 1314 1305 1299 3 1317 1314 1305 6
|
|
1317 1323 1299 6 1320 1317 1314 9 1323 1299
|
|
1287 3 1323 1299 1305 3 1323 1317 1314 10
|
|
1323 1317 1320 9 1344 1338 1326 2 1353 1344
|
|
1338 3 1356 1353 1344 6 1356 1362 1338 6
|
|
1359 1356 1353 9 1362 1338 1326 3 1362 1338
|
|
1344 3 1362 1356 1353 10 1362 1356 1359 9
|
|
1383 1377 1365 2 1392 1383 1377 3 1395 1392
|
|
1383 6 1395 1401 1377 6 1398 1395 1392 9
|
|
1401 1377 1365 3 1401 1377 1383 3 1401 1395
|
|
1392 10 1401 1395 1398 9 1422 1416 1404 2
|
|
1431 1422 1416 3 1434 1431 1422 6 1434 1440
|
|
1416 6 1437 1434 1431 9 1440 1416 1404 3
|
|
1440 1416 1422 3 1440 1434 1431 10 1440 1434
|
|
1437 9 1461 1455 1443 2 1470 1461 1455 3
|
|
1473 1470 1461 6 1473 1479 1455 6 1476 1473
|
|
1470 9 1479 1455 1443 3 1479 1455 1461 3
|
|
1479 1473 1470 10 1479 1473 1476 9 1500 1494
|
|
1482 2 1509 1500 1494 3 1512 1509 1500 6
|
|
1512 1518 1494 6 1515 1512 1509 9 1518 1494
|
|
1482 3 1518 1494 1500 3 1518 1512 1509 10
|
|
1518 1512 1515 9 1539 1533 1521 2 1548 1539
|
|
1533 3 1551 1548 1539 6 1551 1557 1533 6
|
|
1554 1551 1548 9 1557 1533 1521 3 1557 1533
|
|
1539 3 1557 1551 1548 10 1557 1551 1554 9
|
|
1578 1572 1560 2 1587 1578 1572 3 1590 1587
|
|
1578 6 1590 1596 1572 6 1593 1590 1587 9
|
|
1596 1572 1560 3 1596 1572 1578 3 1596 1590
|
|
1587 10 1596 1590 1593 9 1617 1611 1599 2
|
|
1626 1617 1611 3 1629 1626 1617 6 1629 1635
|
|
1611 6 1632 1629 1626 9 1635 1611 1599 3
|
|
1635 1611 1617 3 1635 1629 1626 10 1635 1629
|
|
1632 9 1656 1650 1638 2 1665 1656 1650 3
|
|
1668 1665 1656 6 1668 1674 1650 6 1671 1668
|
|
1665 9 1674 1650 1638 3 1674 1650 1656 3
|
|
1674 1668 1665 10 1674 1668 1671 9 1695 1689
|
|
1677 2 1704 1695 1689 3 1707 1704 1695 6
|
|
1707 1713 1689 6 1710 1707 1704 9 1713 1689
|
|
1677 3 1713 1689 1695 3 1713 1707 1704 10
|
|
1713 1707 1710 9
|
|
%FLAG DIHEDRALS_INC_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 12 18 21 1 0 12 18 24 1
|
|
3 0 12 15 1 3 0 12 18 4
|
|
3 0 12 36 5 6 0 12 15 1
|
|
6 0 12 18 4 6 0 12 36 5
|
|
9 0 12 15 1 9 0 12 18 4
|
|
9 0 12 36 5 15 12 18 21 1
|
|
15 12 18 24 1 15 12 18 27 5
|
|
15 12 36 30 8 21 18 12 36 5
|
|
21 18 27 30 8 24 18 12 36 5
|
|
24 18 27 30 8 54 51 39 42 1
|
|
54 51 39 45 1 54 51 39 48 1
|
|
57 51 39 42 4 57 51 39 45 4
|
|
57 51 39 48 4 60 57 51 39 1
|
|
60 57 51 54 1 63 57 51 39 1
|
|
63 57 51 54 1 66 57 51 54 5
|
|
69 66 57 60 8 69 66 57 63 8
|
|
69 75 51 54 8 75 51 39 42 5
|
|
75 51 39 45 5 75 51 39 48 5
|
|
75 51 57 60 5 75 51 57 63 5
|
|
93 90 78 81 1 93 90 78 84 1
|
|
93 90 78 87 1 96 90 78 81 4
|
|
96 90 78 84 4 96 90 78 87 4
|
|
99 96 90 78 1 99 96 90 93 1
|
|
102 96 90 78 1 102 96 90 93 1
|
|
105 96 90 93 5 108 105 96 99 8
|
|
108 105 96 102 8 108 114 90 93 8
|
|
114 90 78 81 5 114 90 78 84 5
|
|
114 90 78 87 5 114 90 96 99 5
|
|
114 90 96 102 5 132 129 117 120 1
|
|
132 129 117 123 1 132 129 117 126 1
|
|
135 129 117 120 4 135 129 117 123 4
|
|
135 129 117 126 4 138 135 129 117 1
|
|
138 135 129 132 1 141 135 129 117 1
|
|
141 135 129 132 1 144 135 129 132 5
|
|
147 144 135 138 8 147 144 135 141 8
|
|
147 153 129 132 8 153 129 117 120 5
|
|
153 129 117 123 5 153 129 117 126 5
|
|
153 129 135 138 5 153 129 135 141 5
|
|
171 168 156 159 1 171 168 156 162 1
|
|
171 168 156 165 1 174 168 156 159 4
|
|
174 168 156 162 4 174 168 156 165 4
|
|
177 174 168 156 1 177 174 168 171 1
|
|
180 174 168 156 1 180 174 168 171 1
|
|
183 174 168 171 5 186 183 174 177 8
|
|
186 183 174 180 8 186 192 168 171 8
|
|
192 168 156 159 5 192 168 156 162 5
|
|
192 168 156 165 5 192 168 174 177 5
|
|
192 168 174 180 5 210 207 195 198 1
|
|
210 207 195 201 1 210 207 195 204 1
|
|
213 207 195 198 4 213 207 195 201 4
|
|
213 207 195 204 4 216 213 207 195 1
|
|
216 213 207 210 1 219 213 207 195 1
|
|
219 213 207 210 1 222 213 207 210 5
|
|
225 222 213 216 8 225 222 213 219 8
|
|
225 231 207 210 8 231 207 195 198 5
|
|
231 207 195 201 5 231 207 195 204 5
|
|
231 207 213 216 5 231 207 213 219 5
|
|
249 246 234 237 1 249 246 234 240 1
|
|
249 246 234 243 1 252 246 234 237 4
|
|
252 246 234 240 4 252 246 234 243 4
|
|
255 252 246 234 1 255 252 246 249 1
|
|
258 252 246 234 1 258 252 246 249 1
|
|
261 252 246 249 5 264 261 252 255 8
|
|
264 261 252 258 8 264 270 246 249 8
|
|
270 246 234 237 5 270 246 234 240 5
|
|
270 246 234 243 5 270 246 252 255 5
|
|
270 246 252 258 5 288 285 273 276 1
|
|
288 285 273 279 1 288 285 273 282 1
|
|
291 285 273 276 4 291 285 273 279 4
|
|
291 285 273 282 4 294 291 285 273 1
|
|
294 291 285 288 1 297 291 285 273 1
|
|
297 291 285 288 1 300 291 285 288 5
|
|
303 300 291 294 8 303 300 291 297 8
|
|
303 309 285 288 8 309 285 273 276 5
|
|
309 285 273 279 5 309 285 273 282 5
|
|
309 285 291 294 5 309 285 291 297 5
|
|
327 324 312 315 1 327 324 312 318 1
|
|
327 324 312 321 1 330 324 312 315 4
|
|
330 324 312 318 4 330 324 312 321 4
|
|
333 330 324 312 1 333 330 324 327 1
|
|
336 330 324 312 1 336 330 324 327 1
|
|
339 330 324 327 5 342 339 330 333 8
|
|
342 339 330 336 8 342 348 324 327 8
|
|
348 324 312 315 5 348 324 312 318 5
|
|
348 324 312 321 5 348 324 330 333 5
|
|
348 324 330 336 5 366 363 351 354 1
|
|
366 363 351 357 1 366 363 351 360 1
|
|
369 363 351 354 4 369 363 351 357 4
|
|
369 363 351 360 4 372 369 363 351 1
|
|
372 369 363 366 1 375 369 363 351 1
|
|
375 369 363 366 1 378 369 363 366 5
|
|
381 378 369 372 8 381 378 369 375 8
|
|
381 387 363 366 8 387 363 351 354 5
|
|
387 363 351 357 5 387 363 351 360 5
|
|
387 363 369 372 5 387 363 369 375 5
|
|
405 402 390 393 1 405 402 390 396 1
|
|
405 402 390 399 1 408 402 390 393 4
|
|
408 402 390 396 4 408 402 390 399 4
|
|
411 408 402 390 1 411 408 402 405 1
|
|
414 408 402 390 1 414 408 402 405 1
|
|
417 408 402 405 5 420 417 408 411 8
|
|
420 417 408 414 8 420 426 402 405 8
|
|
426 402 390 393 5 426 402 390 396 5
|
|
426 402 390 399 5 426 402 408 411 5
|
|
426 402 408 414 5 444 441 429 432 1
|
|
444 441 429 435 1 444 441 429 438 1
|
|
447 441 429 432 4 447 441 429 435 4
|
|
447 441 429 438 4 450 447 441 429 1
|
|
450 447 441 444 1 453 447 441 429 1
|
|
453 447 441 444 1 456 447 441 444 5
|
|
459 456 447 450 8 459 456 447 453 8
|
|
459 465 441 444 8 465 441 429 432 5
|
|
465 441 429 435 5 465 441 429 438 5
|
|
465 441 447 450 5 465 441 447 453 5
|
|
483 480 468 471 1 483 480 468 474 1
|
|
483 480 468 477 1 486 480 468 471 4
|
|
486 480 468 474 4 486 480 468 477 4
|
|
489 486 480 468 1 489 486 480 483 1
|
|
492 486 480 468 1 492 486 480 483 1
|
|
495 486 480 483 5 498 495 486 489 8
|
|
498 495 486 492 8 498 504 480 483 8
|
|
504 480 468 471 5 504 480 468 474 5
|
|
504 480 468 477 5 504 480 486 489 5
|
|
504 480 486 492 5 522 519 507 510 1
|
|
522 519 507 513 1 522 519 507 516 1
|
|
525 519 507 510 4 525 519 507 513 4
|
|
525 519 507 516 4 528 525 519 507 1
|
|
528 525 519 522 1 531 525 519 507 1
|
|
531 525 519 522 1 534 525 519 522 5
|
|
537 534 525 528 8 537 534 525 531 8
|
|
537 543 519 522 8 543 519 507 510 5
|
|
543 519 507 513 5 543 519 507 516 5
|
|
543 519 525 528 5 543 519 525 531 5
|
|
561 558 546 549 1 561 558 546 552 1
|
|
561 558 546 555 1 564 558 546 549 4
|
|
564 558 546 552 4 564 558 546 555 4
|
|
567 564 558 546 1 567 564 558 561 1
|
|
570 564 558 546 1 570 564 558 561 1
|
|
573 564 558 561 5 576 573 564 567 8
|
|
576 573 564 570 8 576 582 558 561 8
|
|
582 558 546 549 5 582 558 546 552 5
|
|
582 558 546 555 5 582 558 564 567 5
|
|
582 558 564 570 5 600 597 585 588 1
|
|
600 597 585 591 1 600 597 585 594 1
|
|
603 597 585 588 4 603 597 585 591 4
|
|
603 597 585 594 4 606 603 597 585 1
|
|
606 603 597 600 1 609 603 597 585 1
|
|
609 603 597 600 1 612 603 597 600 5
|
|
615 612 603 606 8 615 612 603 609 8
|
|
615 621 597 600 8 621 597 585 588 5
|
|
621 597 585 591 5 621 597 585 594 5
|
|
621 597 603 606 5 621 597 603 609 5
|
|
639 636 624 627 1 639 636 624 630 1
|
|
639 636 624 633 1 642 636 624 627 4
|
|
642 636 624 630 4 642 636 624 633 4
|
|
645 642 636 624 1 645 642 636 639 1
|
|
648 642 636 624 1 648 642 636 639 1
|
|
651 642 636 639 5 654 651 642 645 8
|
|
654 651 642 648 8 654 660 636 639 8
|
|
660 636 624 627 5 660 636 624 630 5
|
|
660 636 624 633 5 660 636 642 645 5
|
|
660 636 642 648 5 678 675 663 666 1
|
|
678 675 663 669 1 678 675 663 672 1
|
|
681 675 663 666 4 681 675 663 669 4
|
|
681 675 663 672 4 684 681 675 663 1
|
|
684 681 675 678 1 687 681 675 663 1
|
|
687 681 675 678 1 690 681 675 678 5
|
|
693 690 681 684 8 693 690 681 687 8
|
|
693 699 675 678 8 699 675 663 666 5
|
|
699 675 663 669 5 699 675 663 672 5
|
|
699 675 681 684 5 699 675 681 687 5
|
|
717 714 702 705 1 717 714 702 708 1
|
|
717 714 702 711 1 720 714 702 705 4
|
|
720 714 702 708 4 720 714 702 711 4
|
|
723 720 714 702 1 723 720 714 717 1
|
|
726 720 714 702 1 726 720 714 717 1
|
|
729 720 714 717 5 732 729 720 723 8
|
|
732 729 720 726 8 732 738 714 717 8
|
|
738 714 702 705 5 738 714 702 708 5
|
|
738 714 702 711 5 738 714 720 723 5
|
|
738 714 720 726 5 756 753 741 744 1
|
|
756 753 741 747 1 756 753 741 750 1
|
|
759 753 741 744 4 759 753 741 747 4
|
|
759 753 741 750 4 762 759 753 741 1
|
|
762 759 753 756 1 765 759 753 741 1
|
|
765 759 753 756 1 768 759 753 756 5
|
|
771 768 759 762 8 771 768 759 765 8
|
|
771 777 753 756 8 777 753 741 744 5
|
|
777 753 741 747 5 777 753 741 750 5
|
|
777 753 759 762 5 777 753 759 765 5
|
|
795 792 780 783 1 795 792 780 786 1
|
|
795 792 780 789 1 798 792 780 783 4
|
|
798 792 780 786 4 798 792 780 789 4
|
|
801 798 792 780 1 801 798 792 795 1
|
|
804 798 792 780 1 804 798 792 795 1
|
|
807 798 792 795 5 810 807 798 801 8
|
|
810 807 798 804 8 810 816 792 795 8
|
|
816 792 780 783 5 816 792 780 786 5
|
|
816 792 780 789 5 816 792 798 801 5
|
|
816 792 798 804 5 834 831 819 822 1
|
|
834 831 819 825 1 834 831 819 828 1
|
|
837 831 819 822 4 837 831 819 825 4
|
|
837 831 819 828 4 840 837 831 819 1
|
|
840 837 831 834 1 843 837 831 819 1
|
|
843 837 831 834 1 846 837 831 834 5
|
|
849 846 837 840 8 849 846 837 843 8
|
|
849 855 831 834 8 855 831 819 822 5
|
|
855 831 819 825 5 855 831 819 828 5
|
|
855 831 837 840 5 855 831 837 843 5
|
|
873 870 858 861 1 873 870 858 864 1
|
|
873 870 858 867 1 876 870 858 861 4
|
|
876 870 858 864 4 876 870 858 867 4
|
|
879 876 870 858 1 879 876 870 873 1
|
|
882 876 870 858 1 882 876 870 873 1
|
|
885 876 870 873 5 888 885 876 879 8
|
|
888 885 876 882 8 888 894 870 873 8
|
|
894 870 858 861 5 894 870 858 864 5
|
|
894 870 858 867 5 894 870 876 879 5
|
|
894 870 876 882 5 912 909 897 900 1
|
|
912 909 897 903 1 912 909 897 906 1
|
|
915 909 897 900 4 915 909 897 903 4
|
|
915 909 897 906 4 918 915 909 897 1
|
|
918 915 909 912 1 921 915 909 897 1
|
|
921 915 909 912 1 924 915 909 912 5
|
|
927 924 915 918 8 927 924 915 921 8
|
|
927 933 909 912 8 933 909 897 900 5
|
|
933 909 897 903 5 933 909 897 906 5
|
|
933 909 915 918 5 933 909 915 921 5
|
|
951 948 936 939 1 951 948 936 942 1
|
|
951 948 936 945 1 954 948 936 939 4
|
|
954 948 936 942 4 954 948 936 945 4
|
|
957 954 948 936 1 957 954 948 951 1
|
|
960 954 948 936 1 960 954 948 951 1
|
|
963 954 948 951 5 966 963 954 957 8
|
|
966 963 954 960 8 966 972 948 951 8
|
|
972 948 936 939 5 972 948 936 942 5
|
|
972 948 936 945 5 972 948 954 957 5
|
|
972 948 954 960 5 990 987 975 978 1
|
|
990 987 975 981 1 990 987 975 984 1
|
|
993 987 975 978 4 993 987 975 981 4
|
|
993 987 975 984 4 996 993 987 975 1
|
|
996 993 987 990 1 999 993 987 975 1
|
|
999 993 987 990 1 1002 993 987 990 5
|
|
1005 1002 993 996 8 1005 1002 993 999 8
|
|
1005 1011 987 990 8 1011 987 975 978 5
|
|
1011 987 975 981 5 1011 987 975 984 5
|
|
1011 987 993 996 5 1011 987 993 999 5
|
|
1029 1026 1014 1017 1 1029 1026 1014 1020 1
|
|
1029 1026 1014 1023 1 1032 1026 1014 1017 4
|
|
1032 1026 1014 1020 4 1032 1026 1014 1023 4
|
|
1035 1032 1026 1014 1 1035 1032 1026 1029 1
|
|
1038 1032 1026 1014 1 1038 1032 1026 1029 1
|
|
1041 1032 1026 1029 5 1044 1041 1032 1035 8
|
|
1044 1041 1032 1038 8 1044 1050 1026 1029 8
|
|
1050 1026 1014 1017 5 1050 1026 1014 1020 5
|
|
1050 1026 1014 1023 5 1050 1026 1032 1035 5
|
|
1050 1026 1032 1038 5 1068 1065 1053 1056 1
|
|
1068 1065 1053 1059 1 1068 1065 1053 1062 1
|
|
1071 1065 1053 1056 4 1071 1065 1053 1059 4
|
|
1071 1065 1053 1062 4 1074 1071 1065 1053 1
|
|
1074 1071 1065 1068 1 1077 1071 1065 1053 1
|
|
1077 1071 1065 1068 1 1080 1071 1065 1068 5
|
|
1083 1080 1071 1074 8 1083 1080 1071 1077 8
|
|
1083 1089 1065 1068 8 1089 1065 1053 1056 5
|
|
1089 1065 1053 1059 5 1089 1065 1053 1062 5
|
|
1089 1065 1071 1074 5 1089 1065 1071 1077 5
|
|
1107 1104 1092 1095 1 1107 1104 1092 1098 1
|
|
1107 1104 1092 1101 1 1110 1104 1092 1095 4
|
|
1110 1104 1092 1098 4 1110 1104 1092 1101 4
|
|
1113 1110 1104 1092 1 1113 1110 1104 1107 1
|
|
1116 1110 1104 1092 1 1116 1110 1104 1107 1
|
|
1119 1110 1104 1107 5 1122 1119 1110 1113 8
|
|
1122 1119 1110 1116 8 1122 1128 1104 1107 8
|
|
1128 1104 1092 1095 5 1128 1104 1092 1098 5
|
|
1128 1104 1092 1101 5 1128 1104 1110 1113 5
|
|
1128 1104 1110 1116 5 1146 1143 1131 1134 1
|
|
1146 1143 1131 1137 1 1146 1143 1131 1140 1
|
|
1149 1143 1131 1134 4 1149 1143 1131 1137 4
|
|
1149 1143 1131 1140 4 1152 1149 1143 1131 1
|
|
1152 1149 1143 1146 1 1155 1149 1143 1131 1
|
|
1155 1149 1143 1146 1 1158 1149 1143 1146 5
|
|
1161 1158 1149 1152 8 1161 1158 1149 1155 8
|
|
1161 1167 1143 1146 8 1167 1143 1131 1134 5
|
|
1167 1143 1131 1137 5 1167 1143 1131 1140 5
|
|
1167 1143 1149 1152 5 1167 1143 1149 1155 5
|
|
1185 1182 1170 1173 1 1185 1182 1170 1176 1
|
|
1185 1182 1170 1179 1 1188 1182 1170 1173 4
|
|
1188 1182 1170 1176 4 1188 1182 1170 1179 4
|
|
1191 1188 1182 1170 1 1191 1188 1182 1185 1
|
|
1194 1188 1182 1170 1 1194 1188 1182 1185 1
|
|
1197 1188 1182 1185 5 1200 1197 1188 1191 8
|
|
1200 1197 1188 1194 8 1200 1206 1182 1185 8
|
|
1206 1182 1170 1173 5 1206 1182 1170 1176 5
|
|
1206 1182 1170 1179 5 1206 1182 1188 1191 5
|
|
1206 1182 1188 1194 5 1224 1221 1209 1212 1
|
|
1224 1221 1209 1215 1 1224 1221 1209 1218 1
|
|
1227 1221 1209 1212 4 1227 1221 1209 1215 4
|
|
1227 1221 1209 1218 4 1230 1227 1221 1209 1
|
|
1230 1227 1221 1224 1 1233 1227 1221 1209 1
|
|
1233 1227 1221 1224 1 1236 1227 1221 1224 5
|
|
1239 1236 1227 1230 8 1239 1236 1227 1233 8
|
|
1239 1245 1221 1224 8 1245 1221 1209 1212 5
|
|
1245 1221 1209 1215 5 1245 1221 1209 1218 5
|
|
1245 1221 1227 1230 5 1245 1221 1227 1233 5
|
|
1263 1260 1248 1251 1 1263 1260 1248 1254 1
|
|
1263 1260 1248 1257 1 1266 1260 1248 1251 4
|
|
1266 1260 1248 1254 4 1266 1260 1248 1257 4
|
|
1269 1266 1260 1248 1 1269 1266 1260 1263 1
|
|
1272 1266 1260 1248 1 1272 1266 1260 1263 1
|
|
1275 1266 1260 1263 5 1278 1275 1266 1269 8
|
|
1278 1275 1266 1272 8 1278 1284 1260 1263 8
|
|
1284 1260 1248 1251 5 1284 1260 1248 1254 5
|
|
1284 1260 1248 1257 5 1284 1260 1266 1269 5
|
|
1284 1260 1266 1272 5 1302 1299 1287 1290 1
|
|
1302 1299 1287 1293 1 1302 1299 1287 1296 1
|
|
1305 1299 1287 1290 4 1305 1299 1287 1293 4
|
|
1305 1299 1287 1296 4 1308 1305 1299 1287 1
|
|
1308 1305 1299 1302 1 1311 1305 1299 1287 1
|
|
1311 1305 1299 1302 1 1314 1305 1299 1302 5
|
|
1317 1314 1305 1308 8 1317 1314 1305 1311 8
|
|
1317 1323 1299 1302 8 1323 1299 1287 1290 5
|
|
1323 1299 1287 1293 5 1323 1299 1287 1296 5
|
|
1323 1299 1305 1308 5 1323 1299 1305 1311 5
|
|
1341 1338 1326 1329 1 1341 1338 1326 1332 1
|
|
1341 1338 1326 1335 1 1344 1338 1326 1329 4
|
|
1344 1338 1326 1332 4 1344 1338 1326 1335 4
|
|
1347 1344 1338 1326 1 1347 1344 1338 1341 1
|
|
1350 1344 1338 1326 1 1350 1344 1338 1341 1
|
|
1353 1344 1338 1341 5 1356 1353 1344 1347 8
|
|
1356 1353 1344 1350 8 1356 1362 1338 1341 8
|
|
1362 1338 1326 1329 5 1362 1338 1326 1332 5
|
|
1362 1338 1326 1335 5 1362 1338 1344 1347 5
|
|
1362 1338 1344 1350 5 1380 1377 1365 1368 1
|
|
1380 1377 1365 1371 1 1380 1377 1365 1374 1
|
|
1383 1377 1365 1368 4 1383 1377 1365 1371 4
|
|
1383 1377 1365 1374 4 1386 1383 1377 1365 1
|
|
1386 1383 1377 1380 1 1389 1383 1377 1365 1
|
|
1389 1383 1377 1380 1 1392 1383 1377 1380 5
|
|
1395 1392 1383 1386 8 1395 1392 1383 1389 8
|
|
1395 1401 1377 1380 8 1401 1377 1365 1368 5
|
|
1401 1377 1365 1371 5 1401 1377 1365 1374 5
|
|
1401 1377 1383 1386 5 1401 1377 1383 1389 5
|
|
1419 1416 1404 1407 1 1419 1416 1404 1410 1
|
|
1419 1416 1404 1413 1 1422 1416 1404 1407 4
|
|
1422 1416 1404 1410 4 1422 1416 1404 1413 4
|
|
1425 1422 1416 1404 1 1425 1422 1416 1419 1
|
|
1428 1422 1416 1404 1 1428 1422 1416 1419 1
|
|
1431 1422 1416 1419 5 1434 1431 1422 1425 8
|
|
1434 1431 1422 1428 8 1434 1440 1416 1419 8
|
|
1440 1416 1404 1407 5 1440 1416 1404 1410 5
|
|
1440 1416 1404 1413 5 1440 1416 1422 1425 5
|
|
1440 1416 1422 1428 5 1458 1455 1443 1446 1
|
|
1458 1455 1443 1449 1 1458 1455 1443 1452 1
|
|
1461 1455 1443 1446 4 1461 1455 1443 1449 4
|
|
1461 1455 1443 1452 4 1464 1461 1455 1443 1
|
|
1464 1461 1455 1458 1 1467 1461 1455 1443 1
|
|
1467 1461 1455 1458 1 1470 1461 1455 1458 5
|
|
1473 1470 1461 1464 8 1473 1470 1461 1467 8
|
|
1473 1479 1455 1458 8 1479 1455 1443 1446 5
|
|
1479 1455 1443 1449 5 1479 1455 1443 1452 5
|
|
1479 1455 1461 1464 5 1479 1455 1461 1467 5
|
|
1497 1494 1482 1485 1 1497 1494 1482 1488 1
|
|
1497 1494 1482 1491 1 1500 1494 1482 1485 4
|
|
1500 1494 1482 1488 4 1500 1494 1482 1491 4
|
|
1503 1500 1494 1482 1 1503 1500 1494 1497 1
|
|
1506 1500 1494 1482 1 1506 1500 1494 1497 1
|
|
1509 1500 1494 1497 5 1512 1509 1500 1503 8
|
|
1512 1509 1500 1506 8 1512 1518 1494 1497 8
|
|
1518 1494 1482 1485 5 1518 1494 1482 1488 5
|
|
1518 1494 1482 1491 5 1518 1494 1500 1503 5
|
|
1518 1494 1500 1506 5 1536 1533 1521 1524 1
|
|
1536 1533 1521 1527 1 1536 1533 1521 1530 1
|
|
1539 1533 1521 1524 4 1539 1533 1521 1527 4
|
|
1539 1533 1521 1530 4 1542 1539 1533 1521 1
|
|
1542 1539 1533 1536 1 1545 1539 1533 1521 1
|
|
1545 1539 1533 1536 1 1548 1539 1533 1536 5
|
|
1551 1548 1539 1542 8 1551 1548 1539 1545 8
|
|
1551 1557 1533 1536 8 1557 1533 1521 1524 5
|
|
1557 1533 1521 1527 5 1557 1533 1521 1530 5
|
|
1557 1533 1539 1542 5 1557 1533 1539 1545 5
|
|
1575 1572 1560 1563 1 1575 1572 1560 1566 1
|
|
1575 1572 1560 1569 1 1578 1572 1560 1563 4
|
|
1578 1572 1560 1566 4 1578 1572 1560 1569 4
|
|
1581 1578 1572 1560 1 1581 1578 1572 1575 1
|
|
1584 1578 1572 1560 1 1584 1578 1572 1575 1
|
|
1587 1578 1572 1575 5 1590 1587 1578 1581 8
|
|
1590 1587 1578 1584 8 1590 1596 1572 1575 8
|
|
1596 1572 1560 1563 5 1596 1572 1560 1566 5
|
|
1596 1572 1560 1569 5 1596 1572 1578 1581 5
|
|
1596 1572 1578 1584 5 1614 1611 1599 1602 1
|
|
1614 1611 1599 1605 1 1614 1611 1599 1608 1
|
|
1617 1611 1599 1602 4 1617 1611 1599 1605 4
|
|
1617 1611 1599 1608 4 1620 1617 1611 1599 1
|
|
1620 1617 1611 1614 1 1623 1617 1611 1599 1
|
|
1623 1617 1611 1614 1 1626 1617 1611 1614 5
|
|
1629 1626 1617 1620 8 1629 1626 1617 1623 8
|
|
1629 1635 1611 1614 8 1635 1611 1599 1602 5
|
|
1635 1611 1599 1605 5 1635 1611 1599 1608 5
|
|
1635 1611 1617 1620 5 1635 1611 1617 1623 5
|
|
1653 1650 1638 1641 1 1653 1650 1638 1644 1
|
|
1653 1650 1638 1647 1 1656 1650 1638 1641 4
|
|
1656 1650 1638 1644 4 1656 1650 1638 1647 4
|
|
1659 1656 1650 1638 1 1659 1656 1650 1653 1
|
|
1662 1656 1650 1638 1 1662 1656 1650 1653 1
|
|
1665 1656 1650 1653 5 1668 1665 1656 1659 8
|
|
1668 1665 1656 1662 8 1668 1674 1650 1653 8
|
|
1674 1650 1638 1641 5 1674 1650 1638 1644 5
|
|
1674 1650 1638 1647 5 1674 1650 1656 1659 5
|
|
1674 1650 1656 1662 5 1692 1689 1677 1680 1
|
|
1692 1689 1677 1683 1 1692 1689 1677 1686 1
|
|
1695 1689 1677 1680 4 1695 1689 1677 1683 4
|
|
1695 1689 1677 1686 4 1698 1695 1689 1677 1
|
|
1698 1695 1689 1692 1 1701 1695 1689 1677 1
|
|
1701 1695 1689 1692 1 1704 1695 1689 1692 5
|
|
1707 1704 1695 1698 8 1707 1704 1695 1701 8
|
|
1707 1713 1689 1692 8 1713 1689 1677 1680 5
|
|
1713 1689 1677 1683 5 1713 1689 1677 1686 5
|
|
1713 1689 1695 1698 5 1713 1689 1695 1701 5
|
|
%FLAG DIHEDRALS_WITHOUT_HYDROGEN
|
|
%FORMAT(10I8)
|
|
0 12 18 27 1 0 12 36 30 2
|
|
0 12 -36 30 3 12 18 -27 30 2
|
|
12 18 -27 30 3 12 36 -30 27 6
|
|
12 36 30 33 7 12 36 -30 33 6
|
|
18 12 -36 30 2 18 12 -36 30 3
|
|
18 27 30 33 7 18 27 -30 33 6
|
|
18 27 -30 36 6 27 18 -12 36 9
|
|
27 18 -12 36 10 66 57 51 39 1
|
|
66 69 -75 51 6 69 66 -57 51 2
|
|
69 66 -57 51 3 69 75 51 39 2
|
|
69 75 -51 39 3 69 75 -51 57 2
|
|
69 75 -51 57 3 72 69 66 57 7
|
|
72 69 -66 57 6 72 69 75 51 7
|
|
72 69 -75 51 6 75 51 -57 66 9
|
|
75 51 -57 66 10 75 69 -66 57 6
|
|
105 96 90 78 1 105 108 -114 90 6
|
|
108 105 -96 90 2 108 105 -96 90 3
|
|
108 114 90 78 2 108 114 -90 78 3
|
|
108 114 -90 96 2 108 114 -90 96 3
|
|
111 108 105 96 7 111 108 -105 96 6
|
|
111 108 114 90 7 111 108 -114 90 6
|
|
114 90 -96 105 9 114 90 -96 105 10
|
|
114 108 -105 96 6 144 135 129 117 1
|
|
144 147 -153 129 6 147 144 -135 129 2
|
|
147 144 -135 129 3 147 153 129 117 2
|
|
147 153 -129 117 3 147 153 -129 135 2
|
|
147 153 -129 135 3 150 147 144 135 7
|
|
150 147 -144 135 6 150 147 153 129 7
|
|
150 147 -153 129 6 153 129 -135 144 9
|
|
153 129 -135 144 10 153 147 -144 135 6
|
|
183 174 168 156 1 183 186 -192 168 6
|
|
186 183 -174 168 2 186 183 -174 168 3
|
|
186 192 168 156 2 186 192 -168 156 3
|
|
186 192 -168 174 2 186 192 -168 174 3
|
|
189 186 183 174 7 189 186 -183 174 6
|
|
189 186 192 168 7 189 186 -192 168 6
|
|
192 168 -174 183 9 192 168 -174 183 10
|
|
192 186 -183 174 6 222 213 207 195 1
|
|
222 225 -231 207 6 225 222 -213 207 2
|
|
225 222 -213 207 3 225 231 207 195 2
|
|
225 231 -207 195 3 225 231 -207 213 2
|
|
225 231 -207 213 3 228 225 222 213 7
|
|
228 225 -222 213 6 228 225 231 207 7
|
|
228 225 -231 207 6 231 207 -213 222 9
|
|
231 207 -213 222 10 231 225 -222 213 6
|
|
261 252 246 234 1 261 264 -270 246 6
|
|
264 261 -252 246 2 264 261 -252 246 3
|
|
264 270 246 234 2 264 270 -246 234 3
|
|
264 270 -246 252 2 264 270 -246 252 3
|
|
267 264 261 252 7 267 264 -261 252 6
|
|
267 264 270 246 7 267 264 -270 246 6
|
|
270 246 -252 261 9 270 246 -252 261 10
|
|
270 264 -261 252 6 300 291 285 273 1
|
|
300 303 -309 285 6 303 300 -291 285 2
|
|
303 300 -291 285 3 303 309 285 273 2
|
|
303 309 -285 273 3 303 309 -285 291 2
|
|
303 309 -285 291 3 306 303 300 291 7
|
|
306 303 -300 291 6 306 303 309 285 7
|
|
306 303 -309 285 6 309 285 -291 300 9
|
|
309 285 -291 300 10 309 303 -300 291 6
|
|
339 330 324 312 1 339 342 -348 324 6
|
|
342 339 -330 324 2 342 339 -330 324 3
|
|
342 348 324 312 2 342 348 -324 312 3
|
|
342 348 -324 330 2 342 348 -324 330 3
|
|
345 342 339 330 7 345 342 -339 330 6
|
|
345 342 348 324 7 345 342 -348 324 6
|
|
348 324 -330 339 9 348 324 -330 339 10
|
|
348 342 -339 330 6 378 369 363 351 1
|
|
378 381 -387 363 6 381 378 -369 363 2
|
|
381 378 -369 363 3 381 387 363 351 2
|
|
381 387 -363 351 3 381 387 -363 369 2
|
|
381 387 -363 369 3 384 381 378 369 7
|
|
384 381 -378 369 6 384 381 387 363 7
|
|
384 381 -387 363 6 387 363 -369 378 9
|
|
387 363 -369 378 10 387 381 -378 369 6
|
|
417 408 402 390 1 417 420 -426 402 6
|
|
420 417 -408 402 2 420 417 -408 402 3
|
|
420 426 402 390 2 420 426 -402 390 3
|
|
420 426 -402 408 2 420 426 -402 408 3
|
|
423 420 417 408 7 423 420 -417 408 6
|
|
423 420 426 402 7 423 420 -426 402 6
|
|
426 402 -408 417 9 426 402 -408 417 10
|
|
426 420 -417 408 6 456 447 441 429 1
|
|
456 459 -465 441 6 459 456 -447 441 2
|
|
459 456 -447 441 3 459 465 441 429 2
|
|
459 465 -441 429 3 459 465 -441 447 2
|
|
459 465 -441 447 3 462 459 456 447 7
|
|
462 459 -456 447 6 462 459 465 441 7
|
|
462 459 -465 441 6 465 441 -447 456 9
|
|
465 441 -447 456 10 465 459 -456 447 6
|
|
495 486 480 468 1 495 498 -504 480 6
|
|
498 495 -486 480 2 498 495 -486 480 3
|
|
498 504 480 468 2 498 504 -480 468 3
|
|
498 504 -480 486 2 498 504 -480 486 3
|
|
501 498 495 486 7 501 498 -495 486 6
|
|
501 498 504 480 7 501 498 -504 480 6
|
|
504 480 -486 495 9 504 480 -486 495 10
|
|
504 498 -495 486 6 534 525 519 507 1
|
|
534 537 -543 519 6 537 534 -525 519 2
|
|
537 534 -525 519 3 537 543 519 507 2
|
|
537 543 -519 507 3 537 543 -519 525 2
|
|
537 543 -519 525 3 540 537 534 525 7
|
|
540 537 -534 525 6 540 537 543 519 7
|
|
540 537 -543 519 6 543 519 -525 534 9
|
|
543 519 -525 534 10 543 537 -534 525 6
|
|
573 564 558 546 1 573 576 -582 558 6
|
|
576 573 -564 558 2 576 573 -564 558 3
|
|
576 582 558 546 2 576 582 -558 546 3
|
|
576 582 -558 564 2 576 582 -558 564 3
|
|
579 576 573 564 7 579 576 -573 564 6
|
|
579 576 582 558 7 579 576 -582 558 6
|
|
582 558 -564 573 9 582 558 -564 573 10
|
|
582 576 -573 564 6 612 603 597 585 1
|
|
612 615 -621 597 6 615 612 -603 597 2
|
|
615 612 -603 597 3 615 621 597 585 2
|
|
615 621 -597 585 3 615 621 -597 603 2
|
|
615 621 -597 603 3 618 615 612 603 7
|
|
618 615 -612 603 6 618 615 621 597 7
|
|
618 615 -621 597 6 621 597 -603 612 9
|
|
621 597 -603 612 10 621 615 -612 603 6
|
|
651 642 636 624 1 651 654 -660 636 6
|
|
654 651 -642 636 2 654 651 -642 636 3
|
|
654 660 636 624 2 654 660 -636 624 3
|
|
654 660 -636 642 2 654 660 -636 642 3
|
|
657 654 651 642 7 657 654 -651 642 6
|
|
657 654 660 636 7 657 654 -660 636 6
|
|
660 636 -642 651 9 660 636 -642 651 10
|
|
660 654 -651 642 6 690 681 675 663 1
|
|
690 693 -699 675 6 693 690 -681 675 2
|
|
693 690 -681 675 3 693 699 675 663 2
|
|
693 699 -675 663 3 693 699 -675 681 2
|
|
693 699 -675 681 3 696 693 690 681 7
|
|
696 693 -690 681 6 696 693 699 675 7
|
|
696 693 -699 675 6 699 675 -681 690 9
|
|
699 675 -681 690 10 699 693 -690 681 6
|
|
729 720 714 702 1 729 732 -738 714 6
|
|
732 729 -720 714 2 732 729 -720 714 3
|
|
732 738 714 702 2 732 738 -714 702 3
|
|
732 738 -714 720 2 732 738 -714 720 3
|
|
735 732 729 720 7 735 732 -729 720 6
|
|
735 732 738 714 7 735 732 -738 714 6
|
|
738 714 -720 729 9 738 714 -720 729 10
|
|
738 732 -729 720 6 768 759 753 741 1
|
|
768 771 -777 753 6 771 768 -759 753 2
|
|
771 768 -759 753 3 771 777 753 741 2
|
|
771 777 -753 741 3 771 777 -753 759 2
|
|
771 777 -753 759 3 774 771 768 759 7
|
|
774 771 -768 759 6 774 771 777 753 7
|
|
774 771 -777 753 6 777 753 -759 768 9
|
|
777 753 -759 768 10 777 771 -768 759 6
|
|
807 798 792 780 1 807 810 -816 792 6
|
|
810 807 -798 792 2 810 807 -798 792 3
|
|
810 816 792 780 2 810 816 -792 780 3
|
|
810 816 -792 798 2 810 816 -792 798 3
|
|
813 810 807 798 7 813 810 -807 798 6
|
|
813 810 816 792 7 813 810 -816 792 6
|
|
816 792 -798 807 9 816 792 -798 807 10
|
|
816 810 -807 798 6 846 837 831 819 1
|
|
846 849 -855 831 6 849 846 -837 831 2
|
|
849 846 -837 831 3 849 855 831 819 2
|
|
849 855 -831 819 3 849 855 -831 837 2
|
|
849 855 -831 837 3 852 849 846 837 7
|
|
852 849 -846 837 6 852 849 855 831 7
|
|
852 849 -855 831 6 855 831 -837 846 9
|
|
855 831 -837 846 10 855 849 -846 837 6
|
|
885 876 870 858 1 885 888 -894 870 6
|
|
888 885 -876 870 2 888 885 -876 870 3
|
|
888 894 870 858 2 888 894 -870 858 3
|
|
888 894 -870 876 2 888 894 -870 876 3
|
|
891 888 885 876 7 891 888 -885 876 6
|
|
891 888 894 870 7 891 888 -894 870 6
|
|
894 870 -876 885 9 894 870 -876 885 10
|
|
894 888 -885 876 6 924 915 909 897 1
|
|
924 927 -933 909 6 927 924 -915 909 2
|
|
927 924 -915 909 3 927 933 909 897 2
|
|
927 933 -909 897 3 927 933 -909 915 2
|
|
927 933 -909 915 3 930 927 924 915 7
|
|
930 927 -924 915 6 930 927 933 909 7
|
|
930 927 -933 909 6 933 909 -915 924 9
|
|
933 909 -915 924 10 933 927 -924 915 6
|
|
963 954 948 936 1 963 966 -972 948 6
|
|
966 963 -954 948 2 966 963 -954 948 3
|
|
966 972 948 936 2 966 972 -948 936 3
|
|
966 972 -948 954 2 966 972 -948 954 3
|
|
969 966 963 954 7 969 966 -963 954 6
|
|
969 966 972 948 7 969 966 -972 948 6
|
|
972 948 -954 963 9 972 948 -954 963 10
|
|
972 966 -963 954 6 1002 993 987 975 1
|
|
1002 1005 -1011 987 6 1005 1002 -993 987 2
|
|
1005 1002 -993 987 3 1005 1011 987 975 2
|
|
1005 1011 -987 975 3 1005 1011 -987 993 2
|
|
1005 1011 -987 993 3 1008 1005 1002 993 7
|
|
1008 1005 -1002 993 6 1008 1005 1011 987 7
|
|
1008 1005 -1011 987 6 1011 987 -993 1002 9
|
|
1011 987 -993 1002 10 1011 1005 -1002 993 6
|
|
1041 1032 1026 1014 1 1041 1044 -1050 1026 6
|
|
1044 1041 -1032 1026 2 1044 1041 -1032 1026 3
|
|
1044 1050 1026 1014 2 1044 1050 -1026 1014 3
|
|
1044 1050 -1026 1032 2 1044 1050 -1026 1032 3
|
|
1047 1044 1041 1032 7 1047 1044 -1041 1032 6
|
|
1047 1044 1050 1026 7 1047 1044 -1050 1026 6
|
|
1050 1026 -1032 1041 9 1050 1026 -1032 1041 10
|
|
1050 1044 -1041 1032 6 1080 1071 1065 1053 1
|
|
1080 1083 -1089 1065 6 1083 1080 -1071 1065 2
|
|
1083 1080 -1071 1065 3 1083 1089 1065 1053 2
|
|
1083 1089 -1065 1053 3 1083 1089 -1065 1071 2
|
|
1083 1089 -1065 1071 3 1086 1083 1080 1071 7
|
|
1086 1083 -1080 1071 6 1086 1083 1089 1065 7
|
|
1086 1083 -1089 1065 6 1089 1065 -1071 1080 9
|
|
1089 1065 -1071 1080 10 1089 1083 -1080 1071 6
|
|
1119 1110 1104 1092 1 1119 1122 -1128 1104 6
|
|
1122 1119 -1110 1104 2 1122 1119 -1110 1104 3
|
|
1122 1128 1104 1092 2 1122 1128 -1104 1092 3
|
|
1122 1128 -1104 1110 2 1122 1128 -1104 1110 3
|
|
1125 1122 1119 1110 7 1125 1122 -1119 1110 6
|
|
1125 1122 1128 1104 7 1125 1122 -1128 1104 6
|
|
1128 1104 -1110 1119 9 1128 1104 -1110 1119 10
|
|
1128 1122 -1119 1110 6 1158 1149 1143 1131 1
|
|
1158 1161 -1167 1143 6 1161 1158 -1149 1143 2
|
|
1161 1158 -1149 1143 3 1161 1167 1143 1131 2
|
|
1161 1167 -1143 1131 3 1161 1167 -1143 1149 2
|
|
1161 1167 -1143 1149 3 1164 1161 1158 1149 7
|
|
1164 1161 -1158 1149 6 1164 1161 1167 1143 7
|
|
1164 1161 -1167 1143 6 1167 1143 -1149 1158 9
|
|
1167 1143 -1149 1158 10 1167 1161 -1158 1149 6
|
|
1197 1188 1182 1170 1 1197 1200 -1206 1182 6
|
|
1200 1197 -1188 1182 2 1200 1197 -1188 1182 3
|
|
1200 1206 1182 1170 2 1200 1206 -1182 1170 3
|
|
1200 1206 -1182 1188 2 1200 1206 -1182 1188 3
|
|
1203 1200 1197 1188 7 1203 1200 -1197 1188 6
|
|
1203 1200 1206 1182 7 1203 1200 -1206 1182 6
|
|
1206 1182 -1188 1197 9 1206 1182 -1188 1197 10
|
|
1206 1200 -1197 1188 6 1236 1227 1221 1209 1
|
|
1236 1239 -1245 1221 6 1239 1236 -1227 1221 2
|
|
1239 1236 -1227 1221 3 1239 1245 1221 1209 2
|
|
1239 1245 -1221 1209 3 1239 1245 -1221 1227 2
|
|
1239 1245 -1221 1227 3 1242 1239 1236 1227 7
|
|
1242 1239 -1236 1227 6 1242 1239 1245 1221 7
|
|
1242 1239 -1245 1221 6 1245 1221 -1227 1236 9
|
|
1245 1221 -1227 1236 10 1245 1239 -1236 1227 6
|
|
1275 1266 1260 1248 1 1275 1278 -1284 1260 6
|
|
1278 1275 -1266 1260 2 1278 1275 -1266 1260 3
|
|
1278 1284 1260 1248 2 1278 1284 -1260 1248 3
|
|
1278 1284 -1260 1266 2 1278 1284 -1260 1266 3
|
|
1281 1278 1275 1266 7 1281 1278 -1275 1266 6
|
|
1281 1278 1284 1260 7 1281 1278 -1284 1260 6
|
|
1284 1260 -1266 1275 9 1284 1260 -1266 1275 10
|
|
1284 1278 -1275 1266 6 1314 1305 1299 1287 1
|
|
1314 1317 -1323 1299 6 1317 1314 -1305 1299 2
|
|
1317 1314 -1305 1299 3 1317 1323 1299 1287 2
|
|
1317 1323 -1299 1287 3 1317 1323 -1299 1305 2
|
|
1317 1323 -1299 1305 3 1320 1317 1314 1305 7
|
|
1320 1317 -1314 1305 6 1320 1317 1323 1299 7
|
|
1320 1317 -1323 1299 6 1323 1299 -1305 1314 9
|
|
1323 1299 -1305 1314 10 1323 1317 -1314 1305 6
|
|
1353 1344 1338 1326 1 1353 1356 -1362 1338 6
|
|
1356 1353 -1344 1338 2 1356 1353 -1344 1338 3
|
|
1356 1362 1338 1326 2 1356 1362 -1338 1326 3
|
|
1356 1362 -1338 1344 2 1356 1362 -1338 1344 3
|
|
1359 1356 1353 1344 7 1359 1356 -1353 1344 6
|
|
1359 1356 1362 1338 7 1359 1356 -1362 1338 6
|
|
1362 1338 -1344 1353 9 1362 1338 -1344 1353 10
|
|
1362 1356 -1353 1344 6 1392 1383 1377 1365 1
|
|
1392 1395 -1401 1377 6 1395 1392 -1383 1377 2
|
|
1395 1392 -1383 1377 3 1395 1401 1377 1365 2
|
|
1395 1401 -1377 1365 3 1395 1401 -1377 1383 2
|
|
1395 1401 -1377 1383 3 1398 1395 1392 1383 7
|
|
1398 1395 -1392 1383 6 1398 1395 1401 1377 7
|
|
1398 1395 -1401 1377 6 1401 1377 -1383 1392 9
|
|
1401 1377 -1383 1392 10 1401 1395 -1392 1383 6
|
|
1431 1422 1416 1404 1 1431 1434 -1440 1416 6
|
|
1434 1431 -1422 1416 2 1434 1431 -1422 1416 3
|
|
1434 1440 1416 1404 2 1434 1440 -1416 1404 3
|
|
1434 1440 -1416 1422 2 1434 1440 -1416 1422 3
|
|
1437 1434 1431 1422 7 1437 1434 -1431 1422 6
|
|
1437 1434 1440 1416 7 1437 1434 -1440 1416 6
|
|
1440 1416 -1422 1431 9 1440 1416 -1422 1431 10
|
|
1440 1434 -1431 1422 6 1470 1461 1455 1443 1
|
|
1470 1473 -1479 1455 6 1473 1470 -1461 1455 2
|
|
1473 1470 -1461 1455 3 1473 1479 1455 1443 2
|
|
1473 1479 -1455 1443 3 1473 1479 -1455 1461 2
|
|
1473 1479 -1455 1461 3 1476 1473 1470 1461 7
|
|
1476 1473 -1470 1461 6 1476 1473 1479 1455 7
|
|
1476 1473 -1479 1455 6 1479 1455 -1461 1470 9
|
|
1479 1455 -1461 1470 10 1479 1473 -1470 1461 6
|
|
1509 1500 1494 1482 1 1509 1512 -1518 1494 6
|
|
1512 1509 -1500 1494 2 1512 1509 -1500 1494 3
|
|
1512 1518 1494 1482 2 1512 1518 -1494 1482 3
|
|
1512 1518 -1494 1500 2 1512 1518 -1494 1500 3
|
|
1515 1512 1509 1500 7 1515 1512 -1509 1500 6
|
|
1515 1512 1518 1494 7 1515 1512 -1518 1494 6
|
|
1518 1494 -1500 1509 9 1518 1494 -1500 1509 10
|
|
1518 1512 -1509 1500 6 1548 1539 1533 1521 1
|
|
1548 1551 -1557 1533 6 1551 1548 -1539 1533 2
|
|
1551 1548 -1539 1533 3 1551 1557 1533 1521 2
|
|
1551 1557 -1533 1521 3 1551 1557 -1533 1539 2
|
|
1551 1557 -1533 1539 3 1554 1551 1548 1539 7
|
|
1554 1551 -1548 1539 6 1554 1551 1557 1533 7
|
|
1554 1551 -1557 1533 6 1557 1533 -1539 1548 9
|
|
1557 1533 -1539 1548 10 1557 1551 -1548 1539 6
|
|
1587 1578 1572 1560 1 1587 1590 -1596 1572 6
|
|
1590 1587 -1578 1572 2 1590 1587 -1578 1572 3
|
|
1590 1596 1572 1560 2 1590 1596 -1572 1560 3
|
|
1590 1596 -1572 1578 2 1590 1596 -1572 1578 3
|
|
1593 1590 1587 1578 7 1593 1590 -1587 1578 6
|
|
1593 1590 1596 1572 7 1593 1590 -1596 1572 6
|
|
1596 1572 -1578 1587 9 1596 1572 -1578 1587 10
|
|
1596 1590 -1587 1578 6 1626 1617 1611 1599 1
|
|
1626 1629 -1635 1611 6 1629 1626 -1617 1611 2
|
|
1629 1626 -1617 1611 3 1629 1635 1611 1599 2
|
|
1629 1635 -1611 1599 3 1629 1635 -1611 1617 2
|
|
1629 1635 -1611 1617 3 1632 1629 1626 1617 7
|
|
1632 1629 -1626 1617 6 1632 1629 1635 1611 7
|
|
1632 1629 -1635 1611 6 1635 1611 -1617 1626 9
|
|
1635 1611 -1617 1626 10 1635 1629 -1626 1617 6
|
|
1665 1656 1650 1638 1 1665 1668 -1674 1650 6
|
|
1668 1665 -1656 1650 2 1668 1665 -1656 1650 3
|
|
1668 1674 1650 1638 2 1668 1674 -1650 1638 3
|
|
1668 1674 -1650 1656 2 1668 1674 -1650 1656 3
|
|
1671 1668 1665 1656 7 1671 1668 -1665 1656 6
|
|
1671 1668 1674 1650 7 1671 1668 -1674 1650 6
|
|
1674 1650 -1656 1665 9 1674 1650 -1656 1665 10
|
|
1674 1668 -1665 1656 6 1704 1695 1689 1677 1
|
|
1704 1707 -1713 1689 6 1707 1704 -1695 1689 2
|
|
1707 1704 -1695 1689 3 1707 1713 1689 1677 2
|
|
1707 1713 -1689 1677 3 1707 1713 -1689 1695 2
|
|
1707 1713 -1689 1695 3 1710 1707 1704 1695 7
|
|
1710 1707 -1704 1695 6 1710 1707 1713 1689 7
|
|
1710 1707 -1713 1689 6 1713 1689 -1695 1704 9
|
|
1713 1689 -1695 1704 10 1713 1707 -1704 1695 6
|
|
27 36 -30 -33 11 66 75 -69 -72 11
|
|
105 114 -108 -111 11 144 153 -147 -150 11
|
|
183 192 -186 -189 11 222 231 -225 -228 11
|
|
261 270 -264 -267 11 300 309 -303 -306 11
|
|
339 348 -342 -345 11 378 387 -381 -384 11
|
|
417 426 -420 -423 11 456 465 -459 -462 11
|
|
495 504 -498 -501 11 534 543 -537 -540 11
|
|
573 582 -576 -579 11 612 621 -615 -618 11
|
|
651 660 -654 -657 11 690 699 -693 -696 11
|
|
729 738 -732 -735 11 768 777 -771 -774 11
|
|
807 816 -810 -813 11 846 855 -849 -852 11
|
|
885 894 -888 -891 11 924 933 -927 -930 11
|
|
963 972 -966 -969 11 1002 1011 -1005 -1008 11
|
|
1041 1050 -1044 -1047 11 1080 1089 -1083 -1086 11
|
|
1119 1128 -1122 -1125 11 1158 1167 -1161 -1164 11
|
|
1197 1206 -1200 -1203 11 1236 1245 -1239 -1242 11
|
|
1275 1284 -1278 -1281 11 1314 1323 -1317 -1320 11
|
|
1353 1362 -1356 -1359 11 1392 1401 -1395 -1398 11
|
|
1431 1440 -1434 -1437 11 1470 1479 -1473 -1476 11
|
|
1509 1518 -1512 -1515 11 1548 1557 -1551 -1554 11
|
|
1587 1596 -1590 -1593 11 1626 1635 -1629 -1632 11
|
|
1665 1674 -1668 -1671 11 1704 1713 -1707 -1710 11
|
|
%FLAG EXCLUDED_ATOMS_LIST
|
|
%FORMAT(10I8)
|
|
2 3 4 5 6 7 8 9 10 11
|
|
13 3 4 5 6 7 13 4 5 6
|
|
7 13 5 6 7 13 6 7 8 9
|
|
10 11 12 13 7 8 9 10 11 13
|
|
8 9 10 11 12 13 9 10 11 13
|
|
10 11 13 11 12 13 12 13 13 0
|
|
15 16 17 18 19 20 21 22 23 24
|
|
26 16 17 18 19 20 26 17 18 19
|
|
20 26 18 19 20 26 19 20 21 22
|
|
23 24 25 26 20 21 22 23 24 26
|
|
21 22 23 24 25 26 22 23 24 26
|
|
23 24 26 24 25 26 25 26 26 0
|
|
28 29 30 31 32 33 34 35 36 37
|
|
39 29 30 31 32 33 39 30 31 32
|
|
33 39 31 32 33 39 32 33 34 35
|
|
36 37 38 39 33 34 35 36 37 39
|
|
34 35 36 37 38 39 35 36 37 39
|
|
36 37 39 37 38 39 38 39 39 0
|
|
41 42 43 44 45 46 47 48 49 50
|
|
52 42 43 44 45 46 52 43 44 45
|
|
46 52 44 45 46 52 45 46 47 48
|
|
49 50 51 52 46 47 48 49 50 52
|
|
47 48 49 50 51 52 48 49 50 52
|
|
49 50 52 50 51 52 51 52 52 0
|
|
54 55 56 57 58 59 60 61 62 63
|
|
65 55 56 57 58 59 65 56 57 58
|
|
59 65 57 58 59 65 58 59 60 61
|
|
62 63 64 65 59 60 61 62 63 65
|
|
60 61 62 63 64 65 61 62 63 65
|
|
62 63 65 63 64 65 64 65 65 0
|
|
67 68 69 70 71 72 73 74 75 76
|
|
78 68 69 70 71 72 78 69 70 71
|
|
72 78 70 71 72 78 71 72 73 74
|
|
75 76 77 78 72 73 74 75 76 78
|
|
73 74 75 76 77 78 74 75 76 78
|
|
75 76 78 76 77 78 77 78 78 0
|
|
80 81 82 83 84 85 86 87 88 89
|
|
91 81 82 83 84 85 91 82 83 84
|
|
85 91 83 84 85 91 84 85 86 87
|
|
88 89 90 91 85 86 87 88 89 91
|
|
86 87 88 89 90 91 87 88 89 91
|
|
88 89 91 89 90 91 90 91 91 0
|
|
93 94 95 96 97 98 99 100 101 102
|
|
104 94 95 96 97 98 104 95 96 97
|
|
98 104 96 97 98 104 97 98 99 100
|
|
101 102 103 104 98 99 100 101 102 104
|
|
99 100 101 102 103 104 100 101 102 104
|
|
101 102 104 102 103 104 103 104 104 0
|
|
106 107 108 109 110 111 112 113 114 115
|
|
117 107 108 109 110 111 117 108 109 110
|
|
111 117 109 110 111 117 110 111 112 113
|
|
114 115 116 117 111 112 113 114 115 117
|
|
112 113 114 115 116 117 113 114 115 117
|
|
114 115 117 115 116 117 116 117 117 0
|
|
119 120 121 122 123 124 125 126 127 128
|
|
130 120 121 122 123 124 130 121 122 123
|
|
124 130 122 123 124 130 123 124 125 126
|
|
127 128 129 130 124 125 126 127 128 130
|
|
125 126 127 128 129 130 126 127 128 130
|
|
127 128 130 128 129 130 129 130 130 0
|
|
132 133 134 135 136 137 138 139 140 141
|
|
143 133 134 135 136 137 143 134 135 136
|
|
137 143 135 136 137 143 136 137 138 139
|
|
140 141 142 143 137 138 139 140 141 143
|
|
138 139 140 141 142 143 139 140 141 143
|
|
140 141 143 141 142 143 142 143 143 0
|
|
145 146 147 148 149 150 151 152 153 154
|
|
156 146 147 148 149 150 156 147 148 149
|
|
150 156 148 149 150 156 149 150 151 152
|
|
153 154 155 156 150 151 152 153 154 156
|
|
151 152 153 154 155 156 152 153 154 156
|
|
153 154 156 154 155 156 155 156 156 0
|
|
158 159 160 161 162 163 164 165 166 167
|
|
169 159 160 161 162 163 169 160 161 162
|
|
163 169 161 162 163 169 162 163 164 165
|
|
166 167 168 169 163 164 165 166 167 169
|
|
164 165 166 167 168 169 165 166 167 169
|
|
166 167 169 167 168 169 168 169 169 0
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171 172 173 174 175 176 177 178 179 180
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182 172 173 174 175 176 182 173 174 175
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|
176 182 174 175 176 182 175 176 177 178
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179 180 181 182 176 177 178 179 180 182
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177 178 179 180 181 182 178 179 180 182
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179 180 182 180 181 182 181 182 182 0
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184 185 186 187 188 189 190 191 192 193
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|
195 185 186 187 188 189 195 186 187 188
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|
189 195 187 188 189 195 188 189 190 191
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192 193 194 195 189 190 191 192 193 195
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190 191 192 193 194 195 191 192 193 195
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192 193 195 193 194 195 194 195 195 0
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197 198 199 200 201 202 203 204 205 206
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208 198 199 200 201 202 208 199 200 201
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202 208 200 201 202 208 201 202 203 204
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205 206 207 208 202 203 204 205 206 208
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203 204 205 206 207 208 204 205 206 208
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205 206 208 206 207 208 207 208 208 0
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210 211 212 213 214 215 216 217 218 219
|
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221 211 212 213 214 215 221 212 213 214
|
|
215 221 213 214 215 221 214 215 216 217
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218 219 220 221 215 216 217 218 219 221
|
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216 217 218 219 220 221 217 218 219 221
|
|
218 219 221 219 220 221 220 221 221 0
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223 224 225 226 227 228 229 230 231 232
|
|
234 224 225 226 227 228 234 225 226 227
|
|
228 234 226 227 228 234 227 228 229 230
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231 232 233 234 228 229 230 231 232 234
|
|
229 230 231 232 233 234 230 231 232 234
|
|
231 232 234 232 233 234 233 234 234 0
|
|
236 237 238 239 240 241 242 243 244 245
|
|
247 237 238 239 240 241 247 238 239 240
|
|
241 247 239 240 241 247 240 241 242 243
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244 245 246 247 241 242 243 244 245 247
|
|
242 243 244 245 246 247 243 244 245 247
|
|
244 245 247 245 246 247 246 247 247 0
|
|
249 250 251 252 253 254 255 256 257 258
|
|
260 250 251 252 253 254 260 251 252 253
|
|
254 260 252 253 254 260 253 254 255 256
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|
257 258 259 260 254 255 256 257 258 260
|
|
255 256 257 258 259 260 256 257 258 260
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|
257 258 260 258 259 260 259 260 260 0
|
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262 263 264 265 266 267 268 269 270 271
|
|
273 263 264 265 266 267 273 264 265 266
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|
267 273 265 266 267 273 266 267 268 269
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|
270 271 272 273 267 268 269 270 271 273
|
|
268 269 270 271 272 273 269 270 271 273
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270 271 273 271 272 273 272 273 273 0
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|
275 276 277 278 279 280 281 282 283 284
|
|
286 276 277 278 279 280 286 277 278 279
|
|
280 286 278 279 280 286 279 280 281 282
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283 284 285 286 280 281 282 283 284 286
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|
281 282 283 284 285 286 282 283 284 286
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|
283 284 286 284 285 286 285 286 286 0
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288 289 290 291 292 293 294 295 296 297
|
|
299 289 290 291 292 293 299 290 291 292
|
|
293 299 291 292 293 299 292 293 294 295
|
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296 297 298 299 293 294 295 296 297 299
|
|
294 295 296 297 298 299 295 296 297 299
|
|
296 297 299 297 298 299 298 299 299 0
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301 302 303 304 305 306 307 308 309 310
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|
312 302 303 304 305 306 312 303 304 305
|
|
306 312 304 305 306 312 305 306 307 308
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309 310 311 312 306 307 308 309 310 312
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307 308 309 310 311 312 308 309 310 312
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309 310 312 310 311 312 311 312 312 0
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314 315 316 317 318 319 320 321 322 323
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325 315 316 317 318 319 325 316 317 318
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319 325 317 318 319 325 318 319 320 321
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322 323 324 325 319 320 321 322 323 325
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320 321 322 323 324 325 321 322 323 325
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322 323 325 323 324 325 324 325 325 0
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327 328 329 330 331 332 333 334 335 336
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338 328 329 330 331 332 338 329 330 331
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|
332 338 330 331 332 338 331 332 333 334
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335 336 337 338 332 333 334 335 336 338
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333 334 335 336 337 338 334 335 336 338
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335 336 338 336 337 338 337 338 338 0
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340 341 342 343 344 345 346 347 348 349
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351 341 342 343 344 345 351 342 343 344
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345 351 343 344 345 351 344 345 346 347
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348 349 350 351 345 346 347 348 349 351
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346 347 348 349 350 351 347 348 349 351
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348 349 351 349 350 351 350 351 351 0
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353 354 355 356 357 358 359 360 361 362
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364 354 355 356 357 358 364 355 356 357
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358 364 356 357 358 364 357 358 359 360
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361 362 363 364 358 359 360 361 362 364
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359 360 361 362 363 364 360 361 362 364
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361 362 364 362 363 364 363 364 364 0
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366 367 368 369 370 371 372 373 374 375
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377 367 368 369 370 371 377 368 369 370
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371 377 369 370 371 377 370 371 372 373
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374 375 376 377 371 372 373 374 375 377
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372 373 374 375 376 377 373 374 375 377
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374 375 377 375 376 377 376 377 377 0
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379 380 381 382 383 384 385 386 387 388
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390 380 381 382 383 384 390 381 382 383
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|
384 390 382 383 384 390 383 384 385 386
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387 388 389 390 384 385 386 387 388 390
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385 386 387 388 389 390 386 387 388 390
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|
387 388 390 388 389 390 389 390 390 0
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392 393 394 395 396 397 398 399 400 401
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|
403 393 394 395 396 397 403 394 395 396
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|
397 403 395 396 397 403 396 397 398 399
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400 401 402 403 397 398 399 400 401 403
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|
398 399 400 401 402 403 399 400 401 403
|
|
400 401 403 401 402 403 402 403 403 0
|
|
405 406 407 408 409 410 411 412 413 414
|
|
416 406 407 408 409 410 416 407 408 409
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|
410 416 408 409 410 416 409 410 411 412
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|
413 414 415 416 410 411 412 413 414 416
|
|
411 412 413 414 415 416 412 413 414 416
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|
413 414 416 414 415 416 415 416 416 0
|
|
418 419 420 421 422 423 424 425 426 427
|
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429 419 420 421 422 423 429 420 421 422
|
|
423 429 421 422 423 429 422 423 424 425
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426 427 428 429 423 424 425 426 427 429
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424 425 426 427 428 429 425 426 427 429
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426 427 429 427 428 429 428 429 429 0
|
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431 432 433 434 435 436 437 438 439 440
|
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442 432 433 434 435 436 442 433 434 435
|
|
436 442 434 435 436 442 435 436 437 438
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439 440 441 442 436 437 438 439 440 442
|
|
437 438 439 440 441 442 438 439 440 442
|
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439 440 442 440 441 442 441 442 442 0
|
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444 445 446 447 448 449 450 451 452 453
|
|
455 445 446 447 448 449 455 446 447 448
|
|
449 455 447 448 449 455 448 449 450 451
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452 453 454 455 449 450 451 452 453 455
|
|
450 451 452 453 454 455 451 452 453 455
|
|
452 453 455 453 454 455 454 455 455 0
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|
457 458 459 460 461 462 463 464 465 466
|
|
468 458 459 460 461 462 468 459 460 461
|
|
462 468 460 461 462 468 461 462 463 464
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|
465 466 467 468 462 463 464 465 466 468
|
|
463 464 465 466 467 468 464 465 466 468
|
|
465 466 468 466 467 468 467 468 468 0
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470 471 472 473 474 475 476 477 478 479
|
|
481 471 472 473 474 475 481 472 473 474
|
|
475 481 473 474 475 481 474 475 476 477
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|
478 479 480 481 475 476 477 478 479 481
|
|
476 477 478 479 480 481 477 478 479 481
|
|
478 479 481 479 480 481 480 481 481 0
|
|
483 484 485 486 487 488 489 490 491 492
|
|
494 484 485 486 487 488 494 485 486 487
|
|
488 494 486 487 488 494 487 488 489 490
|
|
491 492 493 494 488 489 490 491 492 494
|
|
489 490 491 492 493 494 490 491 492 494
|
|
491 492 494 492 493 494 493 494 494 0
|
|
496 497 498 499 500 501 502 503 504 505
|
|
507 497 498 499 500 501 507 498 499 500
|
|
501 507 499 500 501 507 500 501 502 503
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|
504 505 506 507 501 502 503 504 505 507
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|
502 503 504 505 506 507 503 504 505 507
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|
504 505 507 505 506 507 506 507 507 0
|
|
509 510 511 512 513 514 515 516 517 518
|
|
520 510 511 512 513 514 520 511 512 513
|
|
514 520 512 513 514 520 513 514 515 516
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|
517 518 519 520 514 515 516 517 518 520
|
|
515 516 517 518 519 520 516 517 518 520
|
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517 518 520 518 519 520 519 520 520 0
|
|
522 523 524 525 526 527 528 529 530 531
|
|
533 523 524 525 526 527 533 524 525 526
|
|
527 533 525 526 527 533 526 527 528 529
|
|
530 531 532 533 527 528 529 530 531 533
|
|
528 529 530 531 532 533 529 530 531 533
|
|
530 531 533 531 532 533 532 533 533 0
|
|
535 536 537 538 539 540 541 542 543 544
|
|
546 536 537 538 539 540 546 537 538 539
|
|
540 546 538 539 540 546 539 540 541 542
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|
543 544 545 546 540 541 542 543 544 546
|
|
541 542 543 544 545 546 542 543 544 546
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|
543 544 546 544 545 546 545 546 546 0
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548 549 550 551 552 553 554 555 556 557
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559 549 550 551 552 553 559 550 551 552
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553 559 551 552 553 559 552 553 554 555
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556 557 558 559 553 554 555 556 557 559
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554 555 556 557 558 559 555 556 557 559
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556 557 559 557 558 559 558 559 559 0
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561 562 563 564 565 566 567 568 569 570
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|
572 562 563 564 565 566 572 563 564 565
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|
566 572 564 565 566 572 565 566 567 568
|
|
569 570 571 572 566 567 568 569 570 572
|
|
567 568 569 570 571 572 568 569 570 572
|
|
569 570 572 570 571 572 571 572 572 0
|
|
%FLAG HBOND_ACOEF
|
|
%FORMAT(5E16.8)
|
|
|
|
%FLAG HBOND_BCOEF
|
|
%FORMAT(5E16.8)
|
|
|
|
%FLAG HBCUT
|
|
%FORMAT(5E16.8)
|
|
|
|
%FLAG AMBER_ATOM_TYPE
|
|
%FORMAT(20a4)
|
|
c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3
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h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3
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hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1
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h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc
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hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1
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os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc
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hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os
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c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc
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c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c
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o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3
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h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o
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os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1
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c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os
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c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3
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h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3
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hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1
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h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc
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hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1
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os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc
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hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os
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c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc
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c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c
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o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3
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h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o
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os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1
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c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os
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c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3 hc hc hc c3 h1 c3
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h1 h1 os c o os c3 hc hc hc c3 h1 c3 h1 h1 os c o os c3
|
|
hc hc hc c3 h1 c3 h1 h1 os c o os
|
|
%FLAG TREE_CHAIN_CLASSIFICATION
|
|
%FORMAT(20a4)
|
|
M E E E M E 3 E E S S E M M E E E M E 3
|
|
E E S S E M M E E E M E 3 E E S S E M M
|
|
E E E M E 3 E E S S E M M E E E M E 3 E
|
|
E S S E M M E E E M E 3 E E S S E M M E
|
|
E E M E 3 E E S S E M M E E E M E 3 E E
|
|
S S E M M E E E M E 3 E E S S E M M E E
|
|
E M E 3 E E S S E M M E E E M E 3 E E S
|
|
S E M M E E E M E 3 E E S S E M M E E E
|
|
M E 3 E E S S E M M E E E M E 3 E E S S
|
|
E M M E E E M E 3 E E S S E M M E E E M
|
|
E 3 E E S S E M M E E E M E 3 E E S S E
|
|
M M E E E M E 3 E E S S E M M E E E M E
|
|
3 E E S S E M M E E E M E 3 E E S S E M
|
|
M E E E M E 3 E E S S E M M E E E M E 3
|
|
E E S S E M M E E E M E 3 E E S S E M M
|
|
E E E M E 3 E E S S E M M E E E M E 3 E
|
|
E S S E M M E E E M E 3 E E S S E M M E
|
|
E E M E 3 E E S S E M M E E E M E 3 E E
|
|
S S E M M E E E M E 3 E E S S E M M E E
|
|
E M E 3 E E S S E M M E E E M E 3 E E S
|
|
S E M M E E E M E 3 E E S S E M M E E E
|
|
M E 3 E E S S E M M E E E M E 3 E E S S
|
|
E M M E E E M E 3 E E S S E M M E E E M
|
|
E 3 E E S S E M M E E E M E 3 E E S S E
|
|
M M E E E M E 3 E E S S E M M E E E M E
|
|
3 E E S S E M M E E E M E 3 E E S S E M
|
|
M E E E M E 3 E E S S E M M E E E M E 3
|
|
E E S S E M M E E E M E 3 E E S S E M M
|
|
E E E M E 3 E E S S E M
|
|
%FLAG JOIN_ARRAY
|
|
%FORMAT(10I8)
|
|
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0 0
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%FLAG IROTAT
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%FORMAT(10I8)
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0 0 0 0 0 0 0 0 0
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0 0
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%FLAG SOLVENT_POINTERS
|
|
%FORMAT(3I8)
|
|
1 44 2
|
|
%FLAG ATOMS_PER_MOLECULE
|
|
%FORMAT(10I8)
|
|
13 13 13 13 13 13 13 13 13 13
|
|
13 13 13 13 13 13 13 13 13 13
|
|
13 13 13 13 13 13 13 13 13 13
|
|
13 13 13 13 13 13 13 13 13 13
|
|
13 13 13 13
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|
%FLAG BOX_DIMENSIONS
|
|
%FORMAT(5E16.8)
|
|
9.00000000E+01 2.55425580E+01 1.95972660E+01 2.86145400E+01
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%FLAG RADII
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%FORMAT(5E16.8)
|
|
1.70000000E+00 1.20000000E+00 1.20000000E+00 1.20000000E+00 1.70000000E+00
|
|
1.20000000E+00 1.70000000E+00 1.20000000E+00 1.20000000E+00 1.50000000E+00
|
|
1.70000000E+00 1.50000000E+00 1.50000000E+00 1.70000000E+00 1.20000000E+00
|
|
1.20000000E+00 1.20000000E+00 1.70000000E+00 1.20000000E+00 1.70000000E+00
|
|
1.20000000E+00 1.20000000E+00 1.50000000E+00 1.70000000E+00 1.50000000E+00
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7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01
|
|
8.50000000E-01 7.20000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01 8.50000000E-01
|
|
7.20000000E-01 8.50000000E-01 8.50000000E-01 8.50000000E-01 7.20000000E-01
|
|
8.50000000E-01 8.50000000E-01
|