* LIGAND DATABASE FILE (OPLS2005)
*
001      78    81    141    227     413
    1     0 S   NP   _N1_     1    28.69156    94.37019   -20.90145
    2     1 S   H    _HN1     2     1.02839    29.14023   158.00317
    3     1 S   H    _H1_     3     1.02784    90.69777   -74.53868
    4     1 S   H    _H2_     4     1.02958    91.30707    33.76942
    5     1 S   CT   _CA1     5     1.50091   139.90890   158.50817
    6     5 S   HC   _HA1     6     1.09584   105.23572    58.90815
    7     5 S   CO3  _C1_     7     1.53722   112.36019   -61.22439
    8     7 S   O2Z  _O11     8     1.26343   115.07091   -47.18243
    9     7 S   O2Z  _O12     9     1.26236   114.85817   132.06629
   10     5 S   CT   _CB1    10     1.53082   107.43282   176.63280
   11    10 S   HC   HB11    11     1.09821   109.16601   -52.57722
   12    10 S   HC   HB12    12     1.09821   110.49170    63.89571
   13    10 S   CT   _CG1    13     1.53018   112.71050  -173.79597
   14    13 S   HC   HG11    14     1.09619   110.32923   -64.64871
   15    13 S   HC   HG12    15     1.09647   110.08441    54.55709
   16    13 S   C    _CD1    16     1.51826   112.27613   174.72084
   17    16 S   O    _OE1    17     1.22728   123.23682    -6.44379
   18    16 S   N    _N2_    18     1.38615   111.67948   174.09930
   19    18 S   H    _HN2    19     1.01595   119.02371     0.46352
   20    18 S   CT1  _CA2    20     1.46244   123.38967  -179.96044
   21    20 S   HC   _HA2    21     1.09739   109.32473   -13.27183
   22    20 S   C    _C2_    22     1.53460   108.34114  -128.84035
   23    22 S   O    _O2_    23     1.23011   122.21824  -146.55920
   24    20 S   CT   _CB2    32     1.53457   111.49319   108.86031
   25    24 S   HC   HB21    33     1.09485   109.58886    54.40433
   26    24 S   HC   HB22    34     1.09505   110.42340   173.40147
   27    22 S   N    _N3_    24     1.38500   113.36700    40.86129
   28    27 S   H    _HN3    25     1.01531   118.90049    -0.88955
   29    24 S   S    _SG2    35     1.82782   111.67767   -66.92166
   30    27 S   CT   _CA3    26     1.45474   123.62617   175.13297
   31    30 S   HC   HA31    27     1.09511   109.44593    19.72652
   32    30 S   HC   HA32    28     1.09502   107.05707   136.77133
   33    29 S   CT   _C23    36     1.83068    99.85116   177.13488
   34    33 S   HC   _H3_    37     1.09569   108.70974    46.78419
   35    30 S   CO3  _C3_    29     1.52928   113.02189  -103.89788
   36    35 S   O2Z  _O31    30     1.26410   115.38356   -44.28720
   37    35 S   O2Z  _O32    31     1.26351   114.99542   136.62001
   38    33 S   CO4  _C22    38     1.51086   109.18390   -72.06887
   39    38 S   O    _O37    39     1.22814   121.53706    98.66586
   40    38 S   CA   _C8_    40     1.48744   117.97845   -79.17465
   41    40 S   CA   _C7_    41     1.39751   119.45283   -16.50051
   42    41 S   CA   _C6_    42     1.40006   120.15874   177.76656
   43    42 S   HA   _H7_    43     1.08855   119.94401   179.83331
   44    41 S   CO4  _C25    74     1.48379   121.27414    -3.49093
   45    44 S   O    _O38    75     1.22749   120.75878   177.62966
   46    42 S   CA   _C5_    44     1.40361   121.02554     0.31216
   47    33 S   CT   _C24    76     1.51970   111.27674   165.91060
   48    47 S   HC   _H16    77     1.09658   110.59053   -52.01935
   49    47 S   HC   _H17    78     1.09742   110.00069  -170.42119
   50    46 S   CA   _C10    45     1.41464   119.54886     0.28939
   51    46 S   CT   _C4_    70     1.50660   118.73167   179.36851
   52    51 S   HC   _H4_    71     1.09422   110.68166   121.94782
   53    51 S   HC   _H5_    72     1.09449   110.38124  -116.54277
   54    51 S   HC   _H6_    73     1.09534   111.52969     2.75776
   55    50 S   CA   _C11    46     1.48386   121.16746  -179.98022
   56    40 S   CA   _C9_    67     1.40512   121.35049   161.98768
   57    55 S   CA   _C16    47     1.42703   122.44287   -89.86139
   58    56 S   OH   _O36    68     1.37516   121.85644     1.57047
   59    58 S   HO   _H15    69     0.97324   109.32126     4.41348
   60    57 S   CA   _C15    48     1.40974   120.09895  -179.86730
   61    60 S   CA   _C14    49     1.40183   119.59261     0.21940
   62    60 S   CO4  _C20    59     1.48335   120.67666  -179.84423
   63    62 S   O    _O34    60     1.22586   121.99154   179.75292
   64    61 S   CA   _C13    50     1.39048   120.76122     0.10087
   65    64 S   HA   _H8_    51     1.08837   119.20814   179.70658
   66    61 S   OH   _O35    57     1.36995   123.86091   179.96574
   67    66 S   HO   _H11    58     0.97345   109.17748     0.05595
   68    62 S   CM   _C19    61     1.46915   118.51201    -0.23656
   69    68 S   HC   _H10    62     1.08434   117.56748  -179.90309
   70    55 S   CA   _C12    52     1.42109   118.61683    90.71140
   71    68 S   CM   _C18    63     1.32950   121.41295     0.08393
   72    71 S   HC   _H9_    64     1.08494   120.59456  -179.98022
   73    70 S   CT   _C21    53     1.50894   122.04844     0.40348
   74    73 S   HC   _H12    54     1.09402   110.78197   -58.43554
   75    73 S   HC   _H13    55     1.09445   110.52245    63.40189
   76    73 S   HC   _H14    56     1.09502   111.31142  -177.42527
   77    57 S   CO4  _C17    65     1.49667   121.27509     0.01978
   78    77 S   O    _O33    66     1.22485   123.67209     0.00000
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  11   7   2   1   1  11   4  12  12  12   4   6   3  10   2   1
   1  14   5   2   1   1  16   4  13   1   1  13  10   8   3   8
   3   2   1   5   3   5   3   2   3   2   1   1   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    47    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    44    47    48    49  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    56    44    45    47    48    49  
   38    39    40    44    47    48    49  
   36    37  
   37  
    0  
   39    40    41    42    50    56    58    44    47    48    49  
   40    41    56    47  
   41    42    43    46    50    55    56    58    59    44    45    47  
   42    43    46    50    56    58    51    44    45    47    48    49  
   43    46    50    55    56    51    52    53    54    44    45    47  
   46    50    51    44  
   45    47    48    49    46    56  
   47    48    49  
   50    55    57    70    56    58    51    52    53    54  
   48    49  
   49  
    0  
   55    57    60    64    70    73    77    56    58    59    51    52    53    54  
   52    53    54    55    56  
   53    54  
   54  
    0  
   57    60    61    64    65    70    73    74    75    76    62    71    77    78    56    58  
   58    59    57    70  
   60    61    64    70    73    66    62    63    68    71    72    77    78  
   59  
    0  
   61    64    65    70    66    67    62    63    68    69    71    77    78  
   64    65    70    73    66    67    62    63    68    77  
   63    68    69    71    72    77    64    66  
   68    69    71  
   65    70    73    74    75    76    66    67  
   70    73    66  
   67    70  
    0  
   69    71    72    77    78  
   71    72    77  
   73    74    75    76    77  
   72    77    78  
   77    78  
   74    75    76  
   75    76  
   76  
    0  
   78  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   39   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   40   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   41   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   43   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   44   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   49   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   51   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   56   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   57   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   58   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   59   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   60   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   61   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   62   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   64   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   65   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   66   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   67   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   69   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   72   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   78   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.522
   33    47   268.000  1.529
   38    39   570.000  1.229
   38    40   310.000  1.470
   40    41   469.000  1.400
   40    56   469.000  1.400
   41    42   469.000  1.400
   41    44   310.000  1.470
   42    43   367.000  1.080
   42    46   469.000  1.400
   46    50   469.000  1.400
   46    51   317.000  1.510
   50    55   375.000  1.464
   50    56   469.000  1.400
   55    57   469.000  1.400
   55    70   469.000  1.400
   57    60   469.000  1.400
   57    77   310.000  1.470
   60    61   469.000  1.400
   60    62   310.000  1.470
   61    64   469.000  1.400
   61    66   450.000  1.364
   64    65   367.000  1.080
   64    70   469.000  1.400
   70    73   317.000  1.510
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   66    67   553.000  0.945
   62    63   570.000  1.229
   62    68   320.000  1.462
   68    69   340.000  1.080
   68    71   549.000  1.340
   71    72   340.000  1.080
   71    77   320.000  1.462
   77    78   570.000  1.229
   56    58   450.000  1.364
   58    59   553.000  0.945
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   340.000  1.090
   44    45   570.000  1.229
   44    47   317.000  1.522
   47    48   340.000  1.090
   47    49   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  110.18000
   29    33    47    75.00000  111.63000
   33    38    39    80.00000  120.40000
   33    38    40    65.00000  115.47100
   33    47    44    63.00000  111.10000
   33    47    48    37.50000  110.70000
   33    47    49    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    40    41    60.00000  119.52600
   38    40    56    60.00000  119.52600
   40    38    39    75.00000  123.78400
   40    41    42    63.00000  120.00000
   40    41    44    60.00000  119.52600
   40    56    50    63.00000  120.00000
   40    56    58    70.00000  120.00000
   41    42    43    35.00000  120.00000
   41    42    46    63.00000  120.00000
   41    44    45    75.00000  123.78400
   41    44    47    65.00000  115.47100
   42    46    50    63.00000  120.00000
   42    46    51    70.00000  120.00000
   46    42    43    35.00000  120.00000
   46    50    55    60.00000  122.76000
   46    50    56    63.00000  120.00000
   46    51    52    35.00000  109.50000
   46    51    53    35.00000  109.50000
   46    51    54    35.00000  109.50000
   50    55    57    60.00000  122.76000
   50    55    70    60.00000  122.76000
   50    56    58    70.00000  120.00000
   55    57    60    63.00000  120.00000
   55    57    77    60.00000  119.52600
   55    70    64    63.00000  120.00000
   55    70    73    70.00000  120.00000
   57    60    61    63.00000  120.00000
   57    60    62    60.00000  119.52600
   57    77    71    65.00000  117.02400
   57    77    78    75.00000  123.78400
   60    61    64    63.00000  120.00000
   60    61    66    70.00000  120.00000
   60    62    63    75.00000  123.78400
   60    62    68    65.00000  117.02400
   61    64    65    35.00000  120.00000
   61    64    70    63.00000  120.00000
   61    66    67    35.00000  113.00000
   64    70    73    70.00000  120.00000
   70    55    57    63.00000  120.00000
   70    64    65    35.00000  120.00000
   70    73    74    35.00000  109.50000
   70    73    75    35.00000  109.50000
   70    73    76    35.00000  109.50000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   66    61    64    70.00000  120.00000
   62    60    61    60.00000  119.52600
   62    68    69    40.00000  117.72500
   62    68    71    65.00000  118.96000
   68    62    63    80.00000  123.72100
   68    71    72    35.00000  120.00000
   68    71    77    65.00000  118.96000
   71    68    69    35.00000  120.00000
   71    77    78    80.00000  123.72100
   77    57    60    60.00000  119.52600
   77    71    72    40.00000  117.72500
   56    40    41    63.00000  120.00000
   56    50    55    60.00000  122.76000
   56    58    59    35.00000  113.00000
   51    46    50    70.00000  120.00000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    33.00000  107.80000
   44    41    42    60.00000  119.52600
   44    47    48    35.00000  109.50000
   44    47    49    35.00000  109.50000
   47    33    34    37.50000  110.70000
   47    33    38    63.00000  111.10000
   47    44    45    80.00000  120.40000
   49    47    48    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    47   0.01700  1.0 1.0
   24    29    33    47  -0.23550 -1.0 2.0
   24    29    33    47   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.30150 -1.0 2.0
   29    33    38    40   0.65300  1.0 1.0
   29    33    38    40  -0.03850 -1.0 2.0
   29    33    38    40   0.33900  1.0 3.0
   29    33    47    44   0.56750  1.0 1.0
   29    33    47    44  -0.07550 -1.0 2.0
   29    33    47    44   0.20000  1.0 3.0
   29    33    47    48   0.15000  1.0 3.0
   29    33    47    49   0.15000  1.0 3.0
   33    38    40    41   2.26350  1.0 1.0
   33    38    40    41   0.76750 -1.0 2.0
   33    38    40    41   0.22500  1.0 3.0
   33    38    40    56   2.26350  1.0 1.0
   33    38    40    56   0.76750 -1.0 2.0
   33    38    40    56   0.22500  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    47    44  -0.11250  1.0 3.0
   34    33    47    48   0.15000  1.0 3.0
   34    33    47    49   0.15000  1.0 3.0
   38    33    47    44   0.11950  1.0 1.0
   38    33    47    44   0.20300 -1.0 2.0
   38    33    47    44  -0.70800  1.0 3.0
   38    33    47    48  -0.11250  1.0 3.0
   38    33    47    49  -0.11250  1.0 3.0
   38    40    41    42   3.62500 -1.0 2.0
   38    40   -41    44   3.62500 -1.0 2.0
   38    40    56    50   3.62500 -1.0 2.0
   38    40    56    58   3.62500 -1.0 2.0
   39    38    40    41   1.05000 -1.0 2.0
   39    38    40    56   1.05000 -1.0 2.0
   40    41    42    43   3.62500 -1.0 2.0
   40    41    42    46   3.62500 -1.0 2.0
   40    41    44    45   1.05000 -1.0 2.0
   40    41    44    47   2.26350  1.0 1.0
   40    41    44    47   0.76750 -1.0 2.0
   40    41    44    47   0.22500  1.0 3.0
   40    56    58    59   0.84100 -1.0 2.0
   41    40    56    50   3.62500 -1.0 2.0
   41    40    56    58   3.62500 -1.0 2.0
   41    42   -46    50   3.62500 -1.0 2.0
   41    42    46    51   3.62500 -1.0 2.0
   41    44   -47    33   0.05850 -1.0 2.0
   41    44   -47    33   0.17250  1.0 3.0
   41    44    47    48   0.00000  1.0 1.0
   41    44    47    49   0.00000  1.0 1.0
   42    41    44    45   1.05000 -1.0 2.0
   42    41    44    47   2.26350  1.0 1.0
   42    41    44    47   0.76750 -1.0 2.0
   42    41    44    47   0.22500  1.0 3.0
   42    46    50    55   3.62500 -1.0 2.0
   42    46    50    56   3.62500 -1.0 2.0
   42    46    51    52   0.00000  1.0 1.0
   42    46    51    53   0.00000  1.0 1.0
   42    46    51    54   0.00000  1.0 1.0
   43    42    46    50   3.62500 -1.0 2.0
   43    42    46    51   3.62500 -1.0 2.0
   46    50    55    57  -0.19450  1.0 1.0
   46    50    55    57   0.63300 -1.0 2.0
   46    50    55    57   0.07450  1.0 3.0
   46    50    55    70  -0.19450  1.0 1.0
   46    50    55    70   0.63300 -1.0 2.0
   46    50    55    70   0.07450  1.0 3.0
   46    50   -56    40   3.62500 -1.0 2.0
   46    50    56    58   3.62500 -1.0 2.0
   50    46    51    52   0.00000  1.0 1.0
   50    46    51    53   0.00000  1.0 1.0
   50    46    51    54   0.00000  1.0 1.0
   50    55    57    60   3.62500 -1.0 2.0
   50    55    57    77   3.62500 -1.0 2.0
   50    55    70    64   3.62500 -1.0 2.0
   50    55    70    73   3.62500 -1.0 2.0
   50    56    58    59   0.84100 -1.0 2.0
   55    50    56    40   3.62500 -1.0 2.0
   55    50    56    58   3.62500 -1.0 2.0
   55    57    60    61   3.62500 -1.0 2.0
   55    57    60    62   3.62500 -1.0 2.0
   55    57    77    71  -0.11500  1.0 1.0
   55    57    77    71   1.10450 -1.0 2.0
   55    57    77    71  -0.48050  1.0 3.0
   55    57    77    78   1.05000 -1.0 2.0
   55    70    73    74   0.00000  1.0 1.0
   55    70    73    75   0.00000  1.0 1.0
   55    70    73    76   0.00000  1.0 1.0
   57    55    70    64   3.62500 -1.0 2.0
   57    55    70    73   3.62500 -1.0 2.0
   57    60   -61    64   3.62500 -1.0 2.0
   57    60    61    66   3.62500 -1.0 2.0
   57    60    62    63   1.05000 -1.0 2.0
   57    60    62    68  -0.11500  1.0 1.0
   57    60    62    68   1.10450 -1.0 2.0
   57    60    62    68  -0.48050  1.0 3.0
   60    57    77    71  -0.11500  1.0 1.0
   60    57    77    71   1.10450 -1.0 2.0
   60    57    77    71  -0.48050  1.0 3.0
   60    57    77    78   1.05000 -1.0 2.0
   60    61    64    65   3.62500 -1.0 2.0
   60    61    64    70   3.62500 -1.0 2.0
   60    61    66    67   0.84100 -1.0 2.0
   60    62    68    69   1.64500 -1.0 2.0
   60    62   -68    71  -1.65800  1.0 1.0
   60    62   -68    71   0.77650 -1.0 2.0
   61    60    62    63   1.05000 -1.0 2.0
   61    60    62    68  -0.11500  1.0 1.0
   61    60    62    68   1.10450 -1.0 2.0
   61    60    62    68  -0.48050  1.0 3.0
   61    64   -70    55   3.62500 -1.0 2.0
   61    64    70    73   3.62500 -1.0 2.0
   64    61    66    67   0.84100 -1.0 2.0
   64    70    73    74   0.00000  1.0 1.0
   64    70    73    75   0.00000  1.0 1.0
   64    70    73    76   0.00000  1.0 1.0
   65    64    70    55   3.62500 -1.0 2.0
   65    64    70    73   3.62500 -1.0 2.0
   70    55   -57    60   3.62500 -1.0 2.0
   70    55    57    77   3.62500 -1.0 2.0
   66    61    64    65   3.62500 -1.0 2.0
   66    61    64    70   3.62500 -1.0 2.0
   62    60    61    64   3.62500 -1.0 2.0
   62    60    61    66   3.62500 -1.0 2.0
   62    68    71    72   7.00000 -1.0 2.0
   62    68    71    77   7.00000 -1.0 2.0
   63    62    68    69   0.00000  1.0 1.0
   63    62    68    71   1.00000 -1.0 2.0
   68    71   -77    57  -1.65800  1.0 1.0
   68    71   -77    57   0.77650 -1.0 2.0
   68    71    77    78   1.00000 -1.0 2.0
   69    68    71    72   7.00000 -1.0 2.0
   69    68    71    77   7.00000 -1.0 2.0
   72    71    77    57   1.64500 -1.0 2.0
   72    71    77    78   0.00000  1.0 1.0
   77    57    60    61   3.62500 -1.0 2.0
   77    57   -60    62   3.62500 -1.0 2.0
   56    40   -41    42   3.62500 -1.0 2.0
   56    40    41    44   3.62500 -1.0 2.0
   56    50    55    57  -0.19450  1.0 1.0
   56    50    55    57   0.63300 -1.0 2.0
   56    50    55    57   0.07450  1.0 3.0
   56    50    55    70  -0.19450  1.0 1.0
   56    50    55    70   0.63300 -1.0 2.0
   56    50    55    70   0.07450  1.0 3.0
   51    46    50    55   3.62500 -1.0 2.0
   51    46    50    56   3.62500 -1.0 2.0
   44    41    42    43   3.62500 -1.0 2.0
   44    41    42    46   3.62500 -1.0 2.0
   45    44    47    33   0.30150 -1.0 2.0
   45    44    47    48   0.00000  1.0 1.0
   45    44    47    49   0.00000  1.0 1.0
   47    33    38    39   0.30150 -1.0 2.0
   47    33   -38    40   0.05850 -1.0 2.0
   47    33   -38    40   0.17250  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   33    40    38    39  10.50000 -1.0 2.0
   41    56    40    38   4.00000 -1.0 2.0
   42    44    41    40   4.00000 -1.0 2.0
   46    43    42    41   1.10000 -1.0 2.0
   50    51    46    42   4.00000 -1.0 2.0
   55    56    50    46   4.00000 -1.0 2.0
   57    70    55    50   4.00000 -1.0 2.0
   60    77    57    55   4.00000 -1.0 2.0
   61    62    60    57   4.00000 -1.0 2.0
   64    66    61    60   4.00000 -1.0 2.0
   70    65    64    61   1.10000 -1.0 2.0
   64    73    70    55   4.00000 -1.0 2.0
   60    68    62    63  10.50000 -1.0 2.0
   62    69    68    71   1.10000 -1.0 2.0
   77    72    71    68   1.10000 -1.0 2.0
   57    71    77    78  10.50000 -1.0 2.0
   50    58    56    40   4.00000 -1.0 2.0
   41    47    44    45  10.50000 -1.0 2.0
END
