; Set combination rules for NB parameters and fudge factors     for 14 interactions

[ defaults ]
; NBFUNC    COMB-RULE       GEN-PAIRS  FUDGELJ      FUDGEQQ
1           2               YES        0.5000       0.8333


; Atomic types, masses and charges (au) are defined below
; N.B.: use maxwarn 100 to ignore 'Overriding atomtypes'  
; N.B: SIGMA is in nm and EPSILON in kj mol-1             

[ atomtypes ]
;NAME   AT.NUM  MASS     CHARGE  PTYPE  SIGMA   EPSILON
c3         6    12.010    -0.089   A     0.3398   0.4510
hc         1     1.008     0.077   A     0.2600   0.0870
hc         1     1.008     0.077   A     0.2600   0.0870
c3         6    12.010    -0.089   A     0.3398   0.4510
hc         1     1.008     0.068   A     0.2600   0.0870
hc         1     1.008     0.068   A     0.2600   0.0870
c3         6    12.010    -0.083   A     0.3398   0.4510
hc         1     1.008     0.084   A     0.2600   0.0870
hc         1     1.008     0.084   A     0.2600   0.0870
c3         6    12.010    -0.085   A     0.3398   0.4510
hc         1     1.008     0.075   A     0.2600   0.0870
hc         1     1.008     0.075   A     0.2600   0.0870
c3         6    12.010    -0.070   A     0.3398   0.4510
hc         1     1.008     0.085   A     0.2600   0.0870
c3         6    12.010    -0.074   A     0.3398   0.4510
hc         1     1.008     0.088   A     0.2600   0.0870
c3         6    12.010    -0.074   A     0.3398   0.4510
hc         1     1.008     0.089   A     0.2600   0.0870
c3         6    12.010    -0.078   A     0.3398   0.4510
hc         1     1.008     0.092   A     0.2600   0.0870
c3         6    12.010    -0.044   A     0.3398   0.4510
hc         1     1.008     0.101   A     0.2600   0.0870
c3         6    12.010    -0.044   A     0.3398   0.4510
hc         1     1.008     0.101   A     0.2600   0.0870
c3         6    12.010    -0.092   A     0.3398   0.4510
h1         1     1.008     0.107   A     0.2422   0.0870
h1         1     1.008     0.107   A     0.2422   0.0870
h1         1     1.008     0.107   A     0.2422   0.0870
c3         6    12.010    -0.093   A     0.3398   0.4510
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
c3         6    12.010    -0.092   A     0.3398   0.4510
h1         1     1.008     0.106   A     0.2422   0.0870
h1         1     1.008     0.106   A     0.2422   0.0870
h1         1     1.008     0.106   A     0.2422   0.0870
c3         6    12.010    -0.093   A     0.3398   0.4510
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
h1         1     1.008     0.103   A     0.2422   0.0870
c3         6    12.010    -0.092   A     0.3398   0.4510
h1         1     1.008     0.107   A     0.2422   0.0870
h1         1     1.008     0.107   A     0.2422   0.0870
h1         1     1.008     0.107   A     0.2422   0.0870
c3         6    12.010    -0.092   A     0.3398   0.4510
h1         1     1.008     0.105   A     0.2422   0.0870
h1         1     1.008     0.105   A     0.2422   0.0870
h1         1     1.008     0.105   A     0.2422   0.0870
n4         7    14.010     0.111   A     0.2500  16.2122
n4         7    14.010     0.111   A     0.2500  16.2122


; Molecule topology/parameters starts below
[ moleculetype ]
; Name               nrexcl
  name-p                  3 


; Atomic types, pdb names  and groups are defined below

[ atoms ]
;AT.NUM   TYPE   RESID   RESNAME PDB-NAME  IGRP    CHRGE    MASS
     1     c3       1      LIG     c01      1    -0.0887    12.0100
     2     hc       1      LIG     h01      1     0.0772     1.0080
     3     hc       1      LIG     h02      1     0.0772     1.0080
     4     c3       1      LIG     c02      2    -0.0894    12.0100
     5     hc       1      LIG     h03      2     0.0681     1.0080
     6     hc       1      LIG     h04      2     0.0681     1.0080
     7     c3       1      LIG     c03      3    -0.0834    12.0100
     8     hc       1      LIG     h05      3     0.0845     1.0080
     9     hc       1      LIG     h06      3     0.0845     1.0080
    10     c3       1      LIG     c04      4    -0.0853    12.0100
    11     hc       1      LIG     h07      4     0.0755     1.0080
    12     hc       1      LIG     h08      4     0.0755     1.0080
    13     c3       1      LIG     c05      5    -0.0705    12.0100
    14     hc       1      LIG     h09      5     0.0848     1.0080
    15     c3       1      LIG     c06      6    -0.0742    12.0100
    16     hc       1      LIG     h10      6     0.0882     1.0080
    17     c3       1      LIG     c07      7    -0.0740    12.0100
    18     hc       1      LIG     h11      7     0.0887     1.0080
    19     c3       1      LIG     c08      8    -0.0781    12.0100
    20     hc       1      LIG     h12      8     0.0925     1.0080
    21     c3       1      LIG     c09      9    -0.0437    12.0100
    22     hc       1      LIG     h13      9     0.1009     1.0080
    23     c3       1      LIG     c10     10    -0.0439    12.0100
    24     hc       1      LIG     h14     10     0.1008     1.0080
    25     c3       1      LIG     c11     11    -0.0918    12.0100
    26     h1       1      LIG     h15     11     0.1066     1.0080
    27     h1       1      LIG     h16     11     0.1066     1.0080
    28     h1       1      LIG     h17     11     0.1066     1.0080
    29     c3       1      LIG     c12     12    -0.0929    12.0100
    30     h1       1      LIG     h18     12     0.1030     1.0080
    31     h1       1      LIG     h19     12     0.1030     1.0080
    32     h1       1      LIG     h20     12     0.1030     1.0080
    33     c3       1      LIG     c13     13    -0.0917    12.0100
    34     h1       1      LIG     h21     13     0.1063     1.0080
    35     h1       1      LIG     h22     13     0.1063     1.0080
    36     h1       1      LIG     h23     13     0.1063     1.0080
    37     c3       1      LIG     c14     14    -0.0928    12.0100
    38     h1       1      LIG     h24     14     0.1033     1.0080
    39     h1       1      LIG     h25     14     0.1033     1.0080
    40     h1       1      LIG     h26     14     0.1033     1.0080
    41     c3       1      LIG     c15     15    -0.0916    12.0100
    42     h1       1      LIG     h27     15     0.1071     1.0080
    43     h1       1      LIG     h28     15     0.1071     1.0080
    44     h1       1      LIG     h29     15     0.1071     1.0080
    45     c3       1      LIG     c16     16    -0.0916    12.0100
    46     h1       1      LIG     h30     16     0.1055     1.0080
    47     h1       1      LIG     h31     16     0.1055     1.0080
    48     h1       1      LIG     h32     16     0.1055     1.0080
    49     n4       1      LIG     n17     17     0.1109    14.0100
    50     n4       1      LIG     n18     18     0.1108    14.0100


; Stretching parameters are defined below

[ bonds ]
;   I1    I2  TYPE      r0(nm)   K(kJ/nm^2/mol) 
     1     2     1      0.1097     157284.929
     1     3     1      0.1097     157284.929
     1    13     1      0.1538      97286.368
     1    15     1      0.1538      97286.368
     4     5     1      0.1097     157284.929
     4     6     1      0.1097     157284.929
     4    13     1      0.1538      97286.368
     4    17     1      0.1538      97286.368
     7     8     1      0.1097     157284.929
     7     9     1      0.1097     157284.929
     7    15     1      0.1538      97286.368
     7    19     1      0.1538      97286.368
    10    11     1      0.1097     157284.929
    10    12     1      0.1097     157284.929
    10    17     1      0.1538      97286.368
    10    19     1      0.1538      97286.368
    13    14     1      0.1097     157284.929
    13    21     1      0.1538      97286.368
    15    16     1      0.1097     157284.929
    15    23     1      0.1538      97286.368
    17    18     1      0.1097     157284.929
    17    23     1      0.1538      97286.368
    19    20     1      0.1097     157284.929
    19    21     1      0.1538      97286.368
    21    22     1      0.1097     157284.929
    21    49     1      0.1511      93127.472
    23    24     1      0.1097     157284.929
    23    50     1      0.1511      93127.472
    25    26     1      0.1097     157284.929
    25    27     1      0.1097     157284.929
    25    28     1      0.1097     157284.929
    25    49     1      0.1511      93127.472
    29    30     1      0.1097     157284.929
    29    31     1      0.1097     157284.929
    29    32     1      0.1097     157284.929
    29    49     1      0.1511      93127.472
    33    34     1      0.1097     157284.929
    33    35     1      0.1097     157284.929
    33    36     1      0.1097     157284.929
    33    49     1      0.1511      93127.472
    37    38     1      0.1097     157284.929
    37    39     1      0.1097     157284.929
    37    40     1      0.1097     157284.929
    37    50     1      0.1511      93127.472
    41    42     1      0.1097     157284.929
    41    43     1      0.1097     157284.929
    41    44     1      0.1097     157284.929
    41    50     1      0.1511      93127.472
    45    46     1      0.1097     157284.929
    45    47     1      0.1097     157284.929
    45    48     1      0.1097     157284.929
    45    50     1      0.1511      93127.472


; Bending parameters are defined below

[ angles ]
;   I1    I2    I3  TYPE    theta(deg)  K(kJ/rad^2/mol)
     1    13     4     1      111.51      271.49139
     1    13    14     1      109.80      195.87814
     1    13    21     1      111.51      271.49139
     1    15     7     1      111.51      271.49139
     1    15    16     1      109.80      195.87814
     1    15    23     1      111.51      271.49139
     2     1     3     1      107.58      163.00864
     2     1    13     1      109.80      195.87814
     2     1    15     1      109.80      195.87814
     3     1    13     1      109.80      195.87814
     3     1    15     1      109.80      195.87814
     4    13    14     1      109.80      195.87814
     4    13    21     1      111.51      271.49139
     4    17    10     1      111.51      271.49139
     4    17    18     1      109.80      195.87814
     4    17    23     1      111.51      271.49139
     5     4     6     1      107.58      163.00864
     5     4    13     1      109.80      195.87814
     5     4    17     1      109.80      195.87814
     6     4    13     1      109.80      195.87814
     6     4    17     1      109.80      195.87814
     7    15    16     1      109.80      195.87814
     7    15    23     1      111.51      271.49139
     7    19    10     1      111.51      271.49139
     7    19    20     1      109.80      195.87814
     7    19    21     1      111.51      271.49139
     8     7     9     1      107.58      163.00864
     8     7    15     1      109.80      195.87814
     8     7    19     1      109.80      195.87814
     9     7    15     1      109.80      195.87814
     9     7    19     1      109.80      195.87814
    10    17    18     1      109.80      195.87814
    10    17    23     1      111.51      271.49139
    10    19    20     1      109.80      195.87814
    10    19    21     1      111.51      271.49139
    11    10    12     1      107.58      163.00864
    11    10    17     1      109.80      195.87814
    11    10    19     1      109.80      195.87814
    12    10    17     1      109.80      195.87814
    12    10    19     1      109.80      195.87814
    13     1    15     1      111.51      271.49139
    13     4    17     1      111.51      271.49139
    13    21    19     1      111.51      271.49139
    13    21    22     1      109.80      195.87814
    13    21    49     1      114.21      338.80359
    14    13    21     1      109.80      195.87814
    15     7    19     1      111.51      271.49139
    15    23    17     1      111.51      271.49139
    15    23    24     1      109.80      195.87814
    15    23    50     1      114.21      338.80359
    16    15    23     1      109.80      195.87814
    17    10    19     1      111.51      271.49139
    17    23    24     1      109.80      195.87814
    17    23    50     1      114.21      338.80359
    18    17    23     1      109.80      195.87814
    19    21    22     1      109.80      195.87814
    19    21    49     1      114.21      338.80359
    20    19    21     1      109.80      195.87814
    21    49    25     1      109.66      269.70064
    21    49    29     1      109.66      269.70064
    21    49    33     1      109.66      269.70064
    22    21    49     1      107.90      251.33706
    23    50    37     1      109.66      269.70064
    23    50    41     1      109.66      269.70064
    23    50    45     1      109.66      269.70064
    24    23    50     1      107.90      251.33706
    25    49    29     1      109.66      269.70064
    25    49    33     1      109.66      269.70064
    26    25    27     1      108.46      162.34757
    26    25    28     1      108.46      162.34757
    26    25    49     1      107.57      216.56384
    27    25    28     1      108.46      162.34757
    27    25    49     1      107.57      216.56384
    28    25    49     1      107.57      216.56384
    29    49    33     1      109.66      269.70064
    30    29    31     1      108.46      162.34757
    30    29    32     1      108.46      162.34757
    30    29    49     1      107.57      216.56384
    31    29    32     1      108.46      162.34757
    31    29    49     1      107.57      216.56384
    32    29    49     1      107.57      216.56384
    34    33    35     1      108.46      162.34757
    34    33    36     1      108.46      162.34757
    34    33    49     1      107.57      216.56384
    35    33    36     1      108.46      162.34757
    35    33    49     1      107.57      216.56384
    36    33    49     1      107.57      216.56384
    37    50    41     1      109.66      269.70064
    37    50    45     1      109.66      269.70064
    38    37    39     1      108.46      162.34757
    38    37    40     1      108.46      162.34757
    38    37    50     1      107.57      216.56384
    39    37    40     1      108.46      162.34757
    39    37    50     1      107.57      216.56384
    40    37    50     1      107.57      216.56384
    41    50    45     1      109.66      269.70064
    42    41    43     1      108.46      162.34757
    42    41    44     1      108.46      162.34757
    42    41    50     1      107.57      216.56384
    43    41    44     1      108.46      162.34757
    43    41    50     1      107.57      216.56384
    44    41    50     1      107.57      216.56384
    46    45    47     1      108.46      162.34757
    46    45    48     1      108.46      162.34757
    46    45    50     1      107.57      216.56384
    47    45    48     1      108.46      162.34757
    47    45    50     1      107.57      216.56384
    48    45    50     1      107.57      216.56384


; Proper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N
     1    13     4     5     1      0.0000      0.3347           3
     1    13     4     5     1      0.0000      0.3347           3
     1    13     4     6     1      0.0000      0.3347           3
     1    13     4     6     1      0.0000      0.3347           3
     1    13     4    17     1      0.0000      0.5439           3
     1    13     4    17     1    180.0000      1.2134           2
     1    13     4    17     1      0.0000      0.4602           1
     1    13    21    19     1      0.0000      0.5439           3
     1    13    21    19     1    180.0000      1.2134           2
     1    13    21    19     1      0.0000      0.4602           1
     1    13    21    22     1      0.0000      0.3347           3
     1    13    21    22     1      0.0000      0.3347           3
     1    13    21    49     1      0.0000      0.8786           3
     1    15     7     8     1      0.0000      0.3347           3
     1    15     7     8     1      0.0000      0.3347           3
     1    15     7     9     1      0.0000      0.3347           3
     1    15     7     9     1      0.0000      0.3347           3
     1    15     7    19     1      0.0000      0.5439           3
     1    15     7    19     1    180.0000      1.2134           2
     1    15     7    19     1      0.0000      0.4602           1
     1    15    23    17     1      0.0000      0.5439           3
     1    15    23    17     1    180.0000      1.2134           2
     1    15    23    17     1      0.0000      0.4602           1
     1    15    23    24     1      0.0000      0.3347           3
     1    15    23    24     1      0.0000      0.3347           3
     1    15    23    50     1      0.0000      0.8786           3
     2     1    13     4     1      0.0000      0.3347           3
     2     1    13     4     1      0.0000      0.3347           3
     2     1    13    14     1      0.0000      0.5021           3
     2     1    13    21     1      0.0000      0.3347           3
     2     1    13    21     1      0.0000      0.3347           3
     2     1    15     7     1      0.0000      0.3347           3
     2     1    15     7     1      0.0000      0.3347           3
     2     1    15    16     1      0.0000      0.5021           3
     2     1    15    23     1      0.0000      0.3347           3
     2     1    15    23     1      0.0000      0.3347           3
     3     1    13     4     1      0.0000      0.3347           3
     3     1    13     4     1      0.0000      0.3347           3
     3     1    13    14     1      0.0000      0.5021           3
     3     1    13    21     1      0.0000      0.3347           3
     3     1    13    21     1      0.0000      0.3347           3
     3     1    15     7     1      0.0000      0.3347           3
     3     1    15     7     1      0.0000      0.3347           3
     3     1    15    16     1      0.0000      0.5021           3
     3     1    15    23     1      0.0000      0.3347           3
     3     1    15    23     1      0.0000      0.3347           3
     4    13     1    15     1      0.0000      0.5439           3
     4    13     1    15     1    180.0000      1.2134           2
     4    13     1    15     1      0.0000      0.4602           1
     4    13    21    19     1      0.0000      0.5439           3
     4    13    21    19     1    180.0000      1.2134           2
     4    13    21    19     1      0.0000      0.4602           1
     4    13    21    22     1      0.0000      0.3347           3
     4    13    21    22     1      0.0000      0.3347           3
     4    13    21    49     1      0.0000      0.8786           3
     4    17    10    11     1      0.0000      0.3347           3
     4    17    10    11     1      0.0000      0.3347           3
     4    17    10    12     1      0.0000      0.3347           3
     4    17    10    12     1      0.0000      0.3347           3
     4    17    10    19     1      0.0000      0.5439           3
     4    17    10    19     1    180.0000      1.2134           2
     4    17    10    19     1      0.0000      0.4602           1
     4    17    23    15     1      0.0000      0.5439           3
     4    17    23    15     1    180.0000      1.2134           2
     4    17    23    15     1      0.0000      0.4602           1
     4    17    23    24     1      0.0000      0.3347           3
     4    17    23    24     1      0.0000      0.3347           3
     4    17    23    50     1      0.0000      0.8786           3
     5     4    13    14     1      0.0000      0.5021           3
     5     4    13    21     1      0.0000      0.3347           3
     5     4    13    21     1      0.0000      0.3347           3
     5     4    17    10     1      0.0000      0.3347           3
     5     4    17    10     1      0.0000      0.3347           3
     5     4    17    18     1      0.0000      0.5021           3
     5     4    17    23     1      0.0000      0.3347           3
     5     4    17    23     1      0.0000      0.3347           3
     6     4    13    14     1      0.0000      0.5021           3
     6     4    13    21     1      0.0000      0.3347           3
     6     4    13    21     1      0.0000      0.3347           3
     6     4    17    10     1      0.0000      0.3347           3
     6     4    17    10     1      0.0000      0.3347           3
     6     4    17    18     1      0.0000      0.5021           3
     6     4    17    23     1      0.0000      0.3347           3
     6     4    17    23     1      0.0000      0.3347           3
     7    15     1    13     1      0.0000      0.5439           3
     7    15     1    13     1    180.0000      1.2134           2
     7    15     1    13     1      0.0000      0.4602           1
     7    15    23    17     1      0.0000      0.5439           3
     7    15    23    17     1    180.0000      1.2134           2
     7    15    23    17     1      0.0000      0.4602           1
     7    15    23    24     1      0.0000      0.3347           3
     7    15    23    24     1      0.0000      0.3347           3
     7    15    23    50     1      0.0000      0.8786           3
     7    19    10    11     1      0.0000      0.3347           3
     7    19    10    11     1      0.0000      0.3347           3
     7    19    10    12     1      0.0000      0.3347           3
     7    19    10    12     1      0.0000      0.3347           3
     7    19    10    17     1      0.0000      0.5439           3
     7    19    10    17     1    180.0000      1.2134           2
     7    19    10    17     1      0.0000      0.4602           1
     7    19    21    13     1      0.0000      0.5439           3
     7    19    21    13     1    180.0000      1.2134           2
     7    19    21    13     1      0.0000      0.4602           1
     7    19    21    22     1      0.0000      0.3347           3
     7    19    21    22     1      0.0000      0.3347           3
     7    19    21    49     1      0.0000      0.8786           3
     8     7    15    16     1      0.0000      0.5021           3
     8     7    15    23     1      0.0000      0.3347           3
     8     7    15    23     1      0.0000      0.3347           3
     8     7    19    10     1      0.0000      0.3347           3
     8     7    19    10     1      0.0000      0.3347           3
     8     7    19    20     1      0.0000      0.5021           3
     8     7    19    21     1      0.0000      0.3347           3
     8     7    19    21     1      0.0000      0.3347           3
     9     7    15    16     1      0.0000      0.5021           3
     9     7    15    23     1      0.0000      0.3347           3
     9     7    15    23     1      0.0000      0.3347           3
     9     7    19    10     1      0.0000      0.3347           3
     9     7    19    10     1      0.0000      0.3347           3
     9     7    19    20     1      0.0000      0.5021           3
     9     7    19    21     1      0.0000      0.3347           3
     9     7    19    21     1      0.0000      0.3347           3
    10    17     4    13     1      0.0000      0.5439           3
    10    17     4    13     1    180.0000      1.2134           2
    10    17     4    13     1      0.0000      0.4602           1
    10    17    23    15     1      0.0000      0.5439           3
    10    17    23    15     1    180.0000      1.2134           2
    10    17    23    15     1      0.0000      0.4602           1
    10    17    23    24     1      0.0000      0.3347           3
    10    17    23    24     1      0.0000      0.3347           3
    10    17    23    50     1      0.0000      0.8786           3
    10    19     7    15     1      0.0000      0.5439           3
    10    19     7    15     1    180.0000      1.2134           2
    10    19     7    15     1      0.0000      0.4602           1
    10    19    21    13     1      0.0000      0.5439           3
    10    19    21    13     1    180.0000      1.2134           2
    10    19    21    13     1      0.0000      0.4602           1
    10    19    21    22     1      0.0000      0.3347           3
    10    19    21    22     1      0.0000      0.3347           3
    10    19    21    49     1      0.0000      0.8786           3
    11    10    17    18     1      0.0000      0.5021           3
    11    10    17    23     1      0.0000      0.3347           3
    11    10    17    23     1      0.0000      0.3347           3
    11    10    19    20     1      0.0000      0.5021           3
    11    10    19    21     1      0.0000      0.3347           3
    11    10    19    21     1      0.0000      0.3347           3
    12    10    17    18     1      0.0000      0.5021           3
    12    10    17    23     1      0.0000      0.3347           3
    12    10    17    23     1      0.0000      0.3347           3
    12    10    19    20     1      0.0000      0.5021           3
    12    10    19    21     1      0.0000      0.3347           3
    12    10    19    21     1      0.0000      0.3347           3
    13     1    15    16     1      0.0000      0.3347           3
    13     1    15    16     1      0.0000      0.3347           3
    13     1    15    23     1      0.0000      0.5439           3
    13     1    15    23     1    180.0000      1.2134           2
    13     1    15    23     1      0.0000      0.4602           1
    13     4    17    18     1      0.0000      0.3347           3
    13     4    17    18     1      0.0000      0.3347           3
    13     4    17    23     1      0.0000      0.5439           3
    13     4    17    23     1    180.0000      1.2134           2
    13     4    17    23     1      0.0000      0.4602           1
    13    21    19    20     1      0.0000      0.3347           3
    13    21    19    20     1      0.0000      0.3347           3
    13    21    49    25     1      0.0000      0.6527           3
    13    21    49    29     1      0.0000      0.6527           3
    13    21    49    33     1      0.0000      0.6527           3
    14    13     1    15     1      0.0000      0.3347           3
    14    13     1    15     1      0.0000      0.3347           3
    14    13     4    17     1      0.0000      0.3347           3
    14    13     4    17     1      0.0000      0.3347           3
    14    13    21    19     1      0.0000      0.3347           3
    14    13    21    19     1      0.0000      0.3347           3
    14    13    21    22     1      0.0000      0.5021           3
    14    13    21    49     1      0.0000      0.6527           3
    15     1    13    21     1      0.0000      0.5439           3
    15     1    13    21     1    180.0000      1.2134           2
    15     1    13    21     1      0.0000      0.4602           1
    15     7    19    20     1      0.0000      0.3347           3
    15     7    19    20     1      0.0000      0.3347           3
    15     7    19    21     1      0.0000      0.5439           3
    15     7    19    21     1    180.0000      1.2134           2
    15     7    19    21     1      0.0000      0.4602           1
    15    23    17    18     1      0.0000      0.3347           3
    15    23    17    18     1      0.0000      0.3347           3
    15    23    50    37     1      0.0000      0.6527           3
    15    23    50    41     1      0.0000      0.6527           3
    15    23    50    45     1      0.0000      0.6527           3
    16    15     7    19     1      0.0000      0.3347           3
    16    15     7    19     1      0.0000      0.3347           3
    16    15    23    17     1      0.0000      0.3347           3
    16    15    23    17     1      0.0000      0.3347           3
    16    15    23    24     1      0.0000      0.5021           3
    16    15    23    50     1      0.0000      0.6527           3
    17     4    13    21     1      0.0000      0.5439           3
    17     4    13    21     1    180.0000      1.2134           2
    17     4    13    21     1      0.0000      0.4602           1
    17    10    19    20     1      0.0000      0.3347           3
    17    10    19    20     1      0.0000      0.3347           3
    17    10    19    21     1      0.0000      0.5439           3
    17    10    19    21     1    180.0000      1.2134           2
    17    10    19    21     1      0.0000      0.4602           1
    17    23    50    37     1      0.0000      0.6527           3
    17    23    50    41     1      0.0000      0.6527           3
    17    23    50    45     1      0.0000      0.6527           3
    18    17    10    19     1      0.0000      0.3347           3
    18    17    10    19     1      0.0000      0.3347           3
    18    17    23    24     1      0.0000      0.5021           3
    18    17    23    50     1      0.0000      0.6527           3
    19     7    15    23     1      0.0000      0.5439           3
    19     7    15    23     1    180.0000      1.2134           2
    19     7    15    23     1      0.0000      0.4602           1
    19    10    17    23     1      0.0000      0.5439           3
    19    10    17    23     1    180.0000      1.2134           2
    19    10    17    23     1      0.0000      0.4602           1
    19    21    49    25     1      0.0000      0.6527           3
    19    21    49    29     1      0.0000      0.6527           3
    19    21    49    33     1      0.0000      0.6527           3
    20    19    21    22     1      0.0000      0.5021           3
    20    19    21    49     1      0.0000      0.6527           3
    21    49    25    26     1      0.0000      0.6527           3
    21    49    25    27     1      0.0000      0.6527           3
    21    49    25    28     1      0.0000      0.6527           3
    21    49    29    30     1      0.0000      0.6527           3
    21    49    29    31     1      0.0000      0.6527           3
    21    49    29    32     1      0.0000      0.6527           3
    21    49    33    34     1      0.0000      0.6527           3
    21    49    33    35     1      0.0000      0.6527           3
    21    49    33    36     1      0.0000      0.6527           3
    22    21    49    25     1      0.0000      0.6527           3
    22    21    49    29     1      0.0000      0.6527           3
    22    21    49    33     1      0.0000      0.6527           3
    23    50    37    38     1      0.0000      0.6527           3
    23    50    37    39     1      0.0000      0.6527           3
    23    50    37    40     1      0.0000      0.6527           3
    23    50    41    42     1      0.0000      0.6527           3
    23    50    41    43     1      0.0000      0.6527           3
    23    50    41    44     1      0.0000      0.6527           3
    23    50    45    46     1      0.0000      0.6527           3
    23    50    45    47     1      0.0000      0.6527           3
    23    50    45    48     1      0.0000      0.6527           3
    24    23    50    37     1      0.0000      0.6527           3
    24    23    50    41     1      0.0000      0.6527           3
    24    23    50    45     1      0.0000      0.6527           3
    25    49    29    30     1      0.0000      0.6527           3
    25    49    29    31     1      0.0000      0.6527           3
    25    49    29    32     1      0.0000      0.6527           3
    25    49    33    34     1      0.0000      0.6527           3
    25    49    33    35     1      0.0000      0.6527           3
    25    49    33    36     1      0.0000      0.6527           3
    26    25    49    29     1      0.0000      0.6527           3
    26    25    49    33     1      0.0000      0.6527           3
    27    25    49    29     1      0.0000      0.6527           3
    27    25    49    33     1      0.0000      0.6527           3
    28    25    49    29     1      0.0000      0.6527           3
    28    25    49    33     1      0.0000      0.6527           3
    29    49    33    34     1      0.0000      0.6527           3
    29    49    33    35     1      0.0000      0.6527           3
    29    49    33    36     1      0.0000      0.6527           3
    30    29    49    33     1      0.0000      0.6527           3
    31    29    49    33     1      0.0000      0.6527           3
    32    29    49    33     1      0.0000      0.6527           3
    37    50    41    42     1      0.0000      0.6527           3
    37    50    41    43     1      0.0000      0.6527           3
    37    50    41    44     1      0.0000      0.6527           3
    37    50    45    46     1      0.0000      0.6527           3
    37    50    45    47     1      0.0000      0.6527           3
    37    50    45    48     1      0.0000      0.6527           3
    38    37    50    41     1      0.0000      0.6527           3
    38    37    50    45     1      0.0000      0.6527           3
    39    37    50    41     1      0.0000      0.6527           3
    39    37    50    45     1      0.0000      0.6527           3
    40    37    50    41     1      0.0000      0.6527           3
    40    37    50    45     1      0.0000      0.6527           3
    41    50    45    46     1      0.0000      0.6527           3
    41    50    45    47     1      0.0000      0.6527           3
    41    50    45    48     1      0.0000      0.6527           3
    42    41    50    45     1      0.0000      0.6527           3
    43    41    50    45     1      0.0000      0.6527           3
    44    41    50    45     1      0.0000      0.6527           3


; (fudged) 14-nonbonded pairs are defined below

[ pairs ]
;   I1   I4  
    1    5  1 
    1    6  1 
    1   17  1 
    1   19  1 
    1   22  1 
    1   49  1 
    1    8  1 
    1    9  1 
    1   24  1 
    1   50  1 
    2    4  1 
    2   14  1 
    2   21  1 
    2    7  1 
    2   16  1 
    2   23  1 
    3    4  1 
    3   14  1 
    3   21  1 
    3    7  1 
    3   16  1 
    3   23  1 
    4   15  1 
    4   19  1 
    4   22  1 
    4   49  1 
    4   11  1 
    4   12  1 
    4   24  1 
    4   50  1 
    5   14  1 
    5   21  1 
    5   10  1 
    5   18  1 
    5   23  1 
    6   14  1 
    6   21  1 
    6   10  1 
    6   18  1 
    6   23  1 
    7   13  1 
    7   17  1 
    7   24  1 
    7   50  1 
    7   11  1 
    7   12  1 
    7   22  1 
    7   49  1 
    8   16  1 
    8   23  1 
    8   10  1 
    8   20  1 
    8   21  1 
    9   16  1 
    9   23  1 
    9   10  1 
    9   20  1 
    9   21  1 
   10   13  1 
   10   15  1 
   10   24  1 
   10   50  1 
   10   22  1 
   10   49  1 
   11   18  1 
   11   23  1 
   11   20  1 
   11   21  1 
   12   18  1 
   12   23  1 
   12   20  1 
   12   21  1 
   13   16  1 
   13   23  1 
   13   18  1 
   13   20  1 
   13   25  1 
   13   29  1 
   13   33  1 
   14   15  1 
   14   17  1 
   14   19  1 
   14   22  1 
   14   49  1 
   15   21  1 
   15   20  1 
   15   18  1 
   15   37  1 
   15   41  1 
   15   45  1 
   16   19  1 
   16   17  1 
   16   24  1 
   16   50  1 
   17   21  1 
   17   20  1 
   17   37  1 
   17   41  1 
   17   45  1 
   18   19  1 
   18   24  1 
   18   50  1 
   19   23  1 
   19   25  1 
   19   29  1 
   19   33  1 
   20   22  1 
   20   49  1 
   21   26  1 
   21   27  1 
   21   28  1 
   21   30  1 
   21   31  1 
   21   32  1 
   21   34  1 
   21   35  1 
   21   36  1 
   22   25  1 
   22   29  1 
   22   33  1 
   23   38  1 
   23   39  1 
   23   40  1 
   23   42  1 
   23   43  1 
   23   44  1 
   23   46  1 
   23   47  1 
   23   48  1 
   24   37  1 
   24   41  1 
   24   45  1 
   25   30  1 
   25   31  1 
   25   32  1 
   25   34  1 
   25   35  1 
   25   36  1 
   26   29  1 
   26   33  1 
   27   29  1 
   27   33  1 
   28   29  1 
   28   33  1 
   29   34  1 
   29   35  1 
   29   36  1 
   30   33  1 
   31   33  1 
   32   33  1 
   37   42  1 
   37   43  1 
   37   44  1 
   37   46  1 
   37   47  1 
   37   48  1 
   38   41  1 
   38   45  1 
   39   41  1 
   39   45  1 
   40   41  1 
   40   45  1 
   41   46  1 
   41   47  1 
   41   48  1 
   42   45  1 
   43   45  1 
   44   45  1 


; ImProper Torsion parameters are defined below

[ dihedrals ]
;   I1    I2    I3    I4   TYPE   theta(deg) K(kJ/rad^2/mol)     N