* LIGAND DATABASE FILE (OPLS2005)
*
001      79    82    145    241     435
    1     0 S   NP   _N1_     1    28.86285    95.83163   -25.19203
    2     1 S   H    _HN1     2     1.02948    74.79451     2.76350
    3     1 S   H    _H1_     3     1.02827    32.37428   178.96921
    4     1 S   H    _H2_     4     1.02797   117.09497  -100.40530
    5     1 S   CT   _CA1     5     1.50131   125.54043   107.26106
    6     5 S   HC   _HA1     6     1.09576   105.15238    92.22520
    7     5 S   CO3  _C1_     7     1.53762   112.43743   -27.96558
    8     7 S   O2Z  _O11     8     1.26378   115.00623   -43.08000
    9     7 S   O2Z  _O12     9     1.26234   114.94006   135.87158
   10     5 S   CT   _CB1    10     1.53053   107.39612  -149.83060
   11    10 S   HC   HB11    11     1.09845   109.30800   -49.37125
   12    10 S   HC   HB12    12     1.09810   110.49157    67.21284
   13    10 S   CT   _CG1    13     1.53033   112.65438  -170.29550
   14    13 S   HC   HG11    14     1.09566   110.75581   -67.89294
   15    13 S   HC   HG12    15     1.09669   109.67864    51.36024
   16    13 S   C    _CD1    16     1.51821   111.89881   171.84481
   17    16 S   O    _OE1    17     1.22765   123.13921    13.92585
   18    16 S   N    _N2_    18     1.38639   111.90008  -166.07892
   19    18 S   H    _HN2    19     1.01581   119.04084     0.69295
   20    18 S   CT1  _CA2    20     1.46243   123.36369   176.07424
   21    20 S   HC   _HA2    21     1.09742   109.25382     8.20203
   22    20 S   C    _C2_    22     1.53726   108.92963  -107.26948
   23    22 S   O    _O2_    23     1.23085   122.22436  -149.74038
   24    20 S   CT   _CB2    32     1.53443   111.67240   130.18403
   25    24 S   HC   HB21    33     1.09467   109.59747    56.63012
   26    24 S   HC   HB22    34     1.09397   109.75543   175.44130
   27    22 S   N    _N3_    24     1.38308   113.92721    37.79737
   28    27 S   H    _HN3    25     1.01531   119.62363    -3.24438
   29    24 S   S    _SG2    35     1.82988   111.21731   -64.32500
   30    27 S   CT   _CA3    26     1.45277   123.30353   177.24494
   31    30 S   HC   HA31    27     1.09546   107.51911   -64.80934
   32    30 S   HC   HA32    28     1.09555   107.99678    51.65750
   33    29 S   CT   _C19    36     1.89474   101.14605  -174.60606
   34    30 S   CO3  _C3_    29     1.52981   114.02326   173.65470
   35    34 S   O2Z  _O31    30     1.26389   116.08032    -0.23490
   36    34 S   O2Z  _O32    31     1.26424   114.41973   179.82306
   37    33 S   CO4  _C20    37     1.54932   107.06615  -177.85351
   38    37 S   O    _O34    38     1.23581   122.22603   -30.88080
   39    33 S   CT   _C18    70     1.56337   111.74656   -54.91505
   40    39 S   OM   _O38    71     1.32434   111.98494   -58.25206
   41    39 S   HC   _H4_    72     1.09990   107.14002    75.35926
   42    33 S   C    _C23    75     1.55407   105.29096    65.67024
   43    42 S   O    _O37    76     1.23000   123.50229  -115.46385
   44    37 S   CT   _C21    39     1.53018   117.78329   153.16520
   45    42 S   N    _N4_    77     1.37764   114.96931    64.68703
   46    45 S   H    _H14    78     1.01542   122.19070    -1.92488
   47    45 S   H    _H15    79     1.01375   120.54552   179.98022
   48    44 S   CO4  _C22    40     1.52056   113.44928  -106.62639
   49    48 S   O    _O35    41     1.23046   120.54717   -32.93030
   50    44 S   OH   _O36    73     1.43407   105.36648   140.03234
   51    50 S   HO   _H13    74     0.97467   107.50770    55.89102
   52    48 S   CA   _C13    42     1.49918   119.56778   150.20833
   53    52 S   CA   _C14    43     1.40344   119.68697     7.02085
   54    52 S   CA   _C12    54     1.40953   120.68060  -174.12437
   55    53 S   CA   _C5_    44     1.42045   119.31397   174.24340
   56    54 S   OH   _O39    55     1.37693   120.56827     2.34168
   57    56 S   HO   _H16    56     0.97240   109.92598     0.79377
   58    53 S   CT   _C15    63     1.51440   120.23840    -4.12308
   59    58 S   HC   _H11    64     1.09732   108.09235    95.54820
   60    58 S   HC   _H12    65     1.09580   110.34084  -147.50365
   61    55 S   CA   _C6_    45     1.43070   120.69140     6.96413
   62    55 S   CT   _C4_    59     1.51754   119.63189  -174.60196
   63    62 S   HC   _H5_    60     1.09410   110.06707   -96.22056
   64    62 S   HC   _H6_    61     1.09360   112.46632    25.55638
   65    62 S   HC   _H7_    62     1.09452   111.36204   141.87284
   66    44 S   CT   _C16    66     1.51762   112.04234    22.72088
   67    66 S   HC   _H3_    67     1.09922   109.26397    62.77472
   68    61 S   CA   _C7_    46     1.41865   122.10945   174.61395
   69    68 S   HA   _H8_    47     1.08768   121.05797    -1.42574
   70    66 S   CO4  _C17    68     1.53299   112.47822   -53.80804
   71    70 S   O    _O33    69     1.23556   120.95808  -150.84241
   72    68 S   CA   _C8_    48     1.39354   122.73922   179.44751
   73    72 S   HA   _H9_    49     1.08598   120.08789  -180.00000
   74    72 S   CA   _C9_    50     1.38078   119.58470     0.17914
   75    74 S   HA   _H10    51     1.08596   119.46085  -179.92598
   76    74 S   CA   _C10    52     1.39558   119.30429     0.41449
   77    61 S   CA   _C11    53     1.42012   119.87966    -4.95587
   78    76 S   OH   _O40    57     1.37458   117.26554   179.65395
   79    78 S   HO   _H17    58     0.97155   109.40710    -0.34605
  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  11   5   4   3
  16   2   1   1  17   6  11   5   4   6   3  14   2   1   1  13
   5   6   1  13  16  10  14   4   1   8   4   3  12   5   2   1
   1   3   2   7   4   1   1   6   3   5   3   3   2   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    44    70    39    40    41    42    43    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    44    48    66    70    71    39    40    41    50    42    43    45    46    47  
   35    36  
   36  
    0  
   38    44    48    49    52    58    66    67    70    39    40    41    50    51    42    43    45  
   44    48    66    39    50    42  
   40    41    42    43    45    44    58    66    67    70    71  
   41    42    66    70    71  
   42    66    70    71  
   43    45    46    47    44    70  
   45    46    47  
   48    49    52    53    54    58    59    60    66    67    70    71    50    51  
   46    47  
   47  
    0  
   49    52    53    55    77    54    56    58    66    67    70    50    51  
   52    53    54    66    50  
   51    52    58    66    67    70  
   66  
   53    55    61    76    77    54    56    57    62    58    59    60    66  
   55    61    68    77    54    56    62    63    64    65    58    59    60    66    67    70  
   56    57    78    58    55    61    68    74    76    77  
   61    68    69    72    76    77    62    63    64    65    58    59    60    66  
   57    61    76    77  
   77  
   59    60    66    67    70    71    61    62  
   60    66    67    70  
   66    67    70  
   68    69    72    73    74    76    77    78    62    63    64    65  
   63    64    65    68    77  
   64    65  
   65  
    0  
   67    70    71  
   70    71  
   69    72    73    74    75    76    77  
   72    73    74    77  
   71  
    0  
   73    74    75    76    77    78  
   74    75    76  
   75    76    77    78    79  
   76    77    78  
   77    78    79  
   78    79  
   79  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   40   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   41   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   44   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   45   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   46   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   47   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   48   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   50   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   51   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   52   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   53   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   54   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   55   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   56   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   57   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   58   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   62   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   69   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   70   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   71   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   72   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   74   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   76   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   77   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   78   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   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    37   317.000  1.522
   33    39   268.000  1.529
   33    42   317.000  1.522
   37    38   570.000  1.229
   37    44   317.000  1.522
   44    48   317.000  1.522
   44    66   268.000  1.529
   44    50   320.000  1.410
   48    49   570.000  1.229
   48    52   310.000  1.470
   52    53   469.000  1.400
   52    54   469.000  1.400
   53    55   469.000  1.400
   53    58   317.000  1.510
   55    61   469.000  1.400
   55    62   317.000  1.510
   61    68   469.000  1.400
   61    77   469.000  1.400
   68    69   367.000  1.080
   68    72   469.000  1.400
   72    73   367.000  1.080
   72    74   469.000  1.400
   74    75   367.000  1.080
   74    76   469.000  1.400
   76    77   469.000  1.400
   76    78   450.000  1.364
   77    54   469.000  1.400
   54    56   450.000  1.364
   56    57   553.000  0.945
   78    79   553.000  0.945
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    66   268.000  1.529
   66    67   340.000  1.090
   66    70   317.000  1.522
   70    71   570.000  1.229
   70    39   317.000  1.522
   39    40   570.000  1.307
   39    41   340.000  1.090
   50    51   553.000  0.945
   42    43   570.000  1.229
   42    45   490.000  1.335
   45    46   434.000  1.010
   45    47   434.000  1.010
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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    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    37    75.00000  110.18000
   29    33    39    75.00000  111.63000
   29    33    42    70.00000  112.33000
   33    37    38    80.00000  120.40000
   33    37    44    70.00000  116.00000
   33    39    70    63.00000  111.10000
   33    39    40    50.00000  109.50000
   33    39    41    37.50000  110.70000
   33    42    43    80.00000  120.40000
   33    42    45    70.00000  116.60000
   37    44    48    75.00000  107.99600
   37    44    66    63.00000  111.10000
   37    44    50    90.00000  109.61100
   44    37    38    80.00000  120.40000
   44    48    49    80.00000  120.40000
   44    48    52    65.00000  115.47100
   44    66    58    58.35000  112.70000
   44    66    67    37.50000  110.70000
   44    66    70    63.00000  111.10000
   44    50    51    55.00000  108.50000
   48    52    53    60.00000  119.52600
   48    52    54    60.00000  119.52600
   52    48    49    75.00000  123.78400
   52    53    55    63.00000  120.00000
   52    53    58    70.00000  120.00000
   52    54    77    63.00000  120.00000
   52    54    56    70.00000  120.00000
   53    55    61    63.00000  120.00000
   53    55    62    70.00000  120.00000
   53    58    59    35.00000  109.50000
   53    58    60    35.00000  109.50000
   53    58    66    70.00000  112.17500
   55    61    68    63.00000  120.00000
   55    61    77    63.00000  120.00000
   55    62    63    35.00000  109.50000
   55    62    64    35.00000  109.50000
   55    62    65    35.00000  109.50000
   61    68    69    35.00000  120.00000
   61    68    72    63.00000  120.00000
   61    77    76    63.00000  120.00000
   61    77    54    63.00000  120.00000
   68    72    73    35.00000  120.00000
   68    72    74    63.00000  120.00000
   72    68    69    35.00000  120.00000
   72    74    75    35.00000  120.00000
   72    74    76    63.00000  120.00000
   74    72    73    35.00000  120.00000
   74    76    77    63.00000  120.00000
   74    76    78    70.00000  120.00000
   76    74    75    35.00000  120.00000
   76    77    54    63.00000  120.00000
   76    78    79    35.00000  113.00000
   77    61    68    63.00000  120.00000
   77    54    56    70.00000  120.00000
   54    52    53    63.00000  120.00000
   54    56    57    35.00000  113.00000
   78    76    77    70.00000  120.00000
   62    55    61    70.00000  120.00000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   58    53    55    70.00000  120.00000
   58    66    67    37.50000  110.70000
   58    66    70    63.00000  111.10000
   60    58    59    33.00000  107.80000
   66    44    48    63.00000  111.10000
   66    58    59    37.50000  110.70000
   66    58    60    37.50000  110.70000
   66    70    71    80.00000  120.40000
   66    70    39    70.00000  116.00000
   70    66    67    35.00000  109.50000
   70    39    40    90.00000  108.74100
   70    39    41    35.00000  109.50000
   39    33    37    63.00000  111.10000
   39    70    71    80.00000  120.40000
   41    39    40    45.00000  125.66300
   50    44    48    90.00000  109.61100
   50    44    66    50.00000  109.50000
   42    33    37    70.00000  107.85200
   42    33    39    63.00000  111.10000
   42    45    46    35.00000  119.80000
   42    45    47    35.00000  119.80000
   45    42    43    80.00000  122.90000
   47    45    46    35.00000  120.00000
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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   24    29    33    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   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    37    38   0.30150 -1.0 2.0
   29    33    37    44   0.65300  1.0 1.0
   29    33    37    44  -0.03850 -1.0 2.0
   29    33    37    44   0.33900  1.0 3.0
   29    33    39    70   0.56750  1.0 1.0
   29    33    39    70  -0.07550 -1.0 2.0
   29    33    39    70   0.20000  1.0 3.0
   29    33    39    40   0.56750  1.0 1.0
   29    33    39    40  -0.07550 -1.0 2.0
   29    33    39    40   0.20000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    42    43   0.30150 -1.0 2.0
   29    33    42    45   0.00000  1.0 1.0
   33    37    44    48   0.65300  1.0 1.0
   33    37    44    48  -0.03850 -1.0 2.0
   33    37    44    48   0.33900  1.0 3.0
   33    37    44    66   0.60050  1.0 1.0
   33    37    44    66   0.05600 -1.0 2.0
   33    37    44    66   0.26150  1.0 3.0
   33    37    44    50   0.55300  1.0 1.0
   33    37    44    50   1.25850 -1.0 2.0
   33    37    44    50  -0.23600  1.0 3.0
   33    42    45    46   2.45000 -1.0 2.0
   33    42    45    47   2.45000 -1.0 2.0
   37    33    39    70   0.11950  1.0 1.0
   37    33    39    70   0.20300 -1.0 2.0
   37    33    39    70  -0.70800  1.0 3.0
   37    33    39    40  -0.09450  1.0 1.0
   37    33    39    40  -1.12950 -1.0 2.0
   37    33    39    40   0.54000  1.0 3.0
   37    33    39    41  -0.11250  1.0 3.0
   37    33    42    43   0.30150 -1.0 2.0
   37    33    42    45   0.00000  1.0 1.0
   37    44    48    49   0.30150 -1.0 2.0
   37    44    48    52   0.65300  1.0 1.0
   37    44    48    52  -0.03850 -1.0 2.0
   37    44    48    52   0.33900  1.0 3.0
   37    44    66    58  -0.95700  1.0 1.0
   37    44    66    58  -0.18200 -1.0 2.0
   37    44    66    58   0.29450  1.0 3.0
   37    44    66    67  -0.11250  1.0 3.0
   37    44   -66    70   0.11950  1.0 1.0
   37    44   -66    70   0.20300 -1.0 2.0
   37    44   -66    70  -0.70800  1.0 3.0
   37    44    50    51   0.91850  1.0 1.0
   37    44    50    51   0.57950  1.0 3.0
   38    37    44    48   0.30150 -1.0 2.0
   38    37    44    66   0.30150 -1.0 2.0
   38    37    44    50   0.30150 -1.0 2.0
   44    48    52    53   2.26350  1.0 1.0
   44    48    52    53   0.76750 -1.0 2.0
   44    48    52    53   0.22500  1.0 3.0
   44    48    52    54   2.26350  1.0 1.0
   44    48    52    54   0.76750 -1.0 2.0
   44    48    52    54   0.22500  1.0 3.0
   44    66    70    71   0.30150 -1.0 2.0
   44    66    70    39   0.60050  1.0 1.0
   44    66    70    39   0.05600 -1.0 2.0
   44    66    70    39   0.26150  1.0 3.0
   48    44    66    58  -0.95700  1.0 1.0
   48    44    66    58  -0.18200 -1.0 2.0
   48    44    66    58   0.29450  1.0 3.0
   48    44    66    67  -0.11250  1.0 3.0
   48    44    66    70   0.11950  1.0 1.0
   48    44    66    70   0.20300 -1.0 2.0
   48    44    66    70  -0.70800  1.0 3.0
   48    44    50    51   0.91850  1.0 1.0
   48    44    50    51   0.57950  1.0 3.0
   48    52    53    55   3.62500 -1.0 2.0
   48    52   -53    58   3.62500 -1.0 2.0
   48    52    54    77   3.62500 -1.0 2.0
   48    52    54    56   3.62500 -1.0 2.0
   49    48    52    53   1.05000 -1.0 2.0
   49    48    52    54   1.05000 -1.0 2.0
   52    53    55    61   3.62500 -1.0 2.0
   52    53    55    62   3.62500 -1.0 2.0
   52    53    58    59   0.00000  1.0 1.0
   52    53    58    60   0.00000  1.0 1.0
   52    53    58    66   0.04150 -1.0 2.0
   52    54    56    57   0.84100 -1.0 2.0
   53    52    54    77   3.62500 -1.0 2.0
   53    52    54    56   3.62500 -1.0 2.0
   53    55    61    68   3.62500 -1.0 2.0
   53    55   -61    77   3.62500 -1.0 2.0
   53    55    62    63   0.00000  1.0 1.0
   53    55    62    64   0.00000  1.0 1.0
   53    55    62    65   0.00000  1.0 1.0
   53    58   -66    44  -0.03700  1.0 1.0
   53    58   -66    44   0.37200 -1.0 2.0
   53    58   -66    44  -0.47300  1.0 3.0
   53    58    66    67   0.43200  1.0 3.0
   53    58    66    70   0.56750  1.0 1.0
   53    58    66    70  -0.07550 -1.0 2.0
   53    58    66    70   0.20000  1.0 3.0
   55    53    58    59   0.00000  1.0 1.0
   55    53    58    60   0.00000  1.0 1.0
   55    53    58    66   0.04150 -1.0 2.0
   55    61    68    69   3.62500 -1.0 2.0
   55    61    68    72   3.62500 -1.0 2.0
   55    61    77    76   3.62500 -1.0 2.0
   55    61    77    54   3.62500 -1.0 2.0
   61    55    62    63   0.00000  1.0 1.0
   61    55    62    64   0.00000  1.0 1.0
   61    55    62    65   0.00000  1.0 1.0
   61    68    72    73   3.62500 -1.0 2.0
   61    68    72    74   3.62500 -1.0 2.0
   61    77   -54    52   3.62500 -1.0 2.0
   61    77    54    56   3.62500 -1.0 2.0
   68    61    77    76   3.62500 -1.0 2.0
   68    61    77    54   3.62500 -1.0 2.0
   68    72    74    75   3.62500 -1.0 2.0
   68    72   -74    76   3.62500 -1.0 2.0
   69    68    72    73   3.62500 -1.0 2.0
   69    68    72    74   3.62500 -1.0 2.0
   72    74    76    77   3.62500 -1.0 2.0
   72    74    76    78   3.62500 -1.0 2.0
   73    72    74    75   3.62500 -1.0 2.0
   73    72    74    76   3.62500 -1.0 2.0
   74    76   -77    61   3.62500 -1.0 2.0
   74    76    77    54   3.62500 -1.0 2.0
   74    76    78    79   0.84100 -1.0 2.0
   75    74    76    77   3.62500 -1.0 2.0
   75    74    76    78   3.62500 -1.0 2.0
   76    77    54    52   3.62500 -1.0 2.0
   76    77    54    56   3.62500 -1.0 2.0
   77    61    68    69   3.62500 -1.0 2.0
   77    61   -68    72   3.62500 -1.0 2.0
   77    76    78    79   0.84100 -1.0 2.0
   77    54    56    57   0.84100 -1.0 2.0
   54    52   -53    55   3.62500 -1.0 2.0
   54    52    53    58   3.62500 -1.0 2.0
   78    76    77    61   3.62500 -1.0 2.0
   78    76    77    54   3.62500 -1.0 2.0
   62    55    61    68   3.62500 -1.0 2.0
   62    55    61    77   3.62500 -1.0 2.0
   58    53    55    61   3.62500 -1.0 2.0
   58    53    55    62   3.62500 -1.0 2.0
   58    66    70    71   0.30150 -1.0 2.0
   58    66    70    39   0.60050  1.0 1.0
   58    66    70    39   0.05600 -1.0 2.0
   58    66    70    39   0.26150  1.0 3.0
   59    58    66    44   0.15000  1.0 3.0
   59    58    66    67   0.15000  1.0 3.0
   59    58    66    70  -0.11250  1.0 3.0
   60    58    66    44   0.15000  1.0 3.0
   60    58    66    67   0.15000  1.0 3.0
   60    58    66    70  -0.11250  1.0 3.0
   66    44    48    49   0.30150 -1.0 2.0
   66    44   -48    52   0.05850 -1.0 2.0
   66    44   -48    52   0.17250  1.0 3.0
   66    44    50    51  -0.11600  1.0 1.0
   66    44    50    51  -0.09450 -1.0 2.0
   66    44    50    51   0.21250  1.0 3.0
   66    70   -39    33   0.60050  1.0 1.0
   66    70   -39    33   0.05600 -1.0 2.0
   66    70   -39    33   0.26150  1.0 3.0
   66    70    39    40   0.55300  1.0 1.0
   66    70    39    40   1.25850 -1.0 2.0
   66    70    39    40  -0.23600  1.0 3.0
   66    70    39    41   0.00000  1.0 1.0
   67    66    70    71   0.00000  1.0 1.0
   67    66    70    39   0.00000  1.0 1.0
   71    70    39    33   0.30150 -1.0 2.0
   71    70    39    40   0.30150 -1.0 2.0
   71    70    39    41   0.00000  1.0 1.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33   -37    44   0.60050  1.0 1.0
   39    33   -37    44   0.05600 -1.0 2.0
   39    33   -37    44   0.26150  1.0 3.0
   39    33    42    43   0.30150 -1.0 2.0
   39    33    42    45   1.39750  1.0 1.0
   39    33    42    45  -0.07950 -1.0 2.0
   39    33    42    45  -0.18750  1.0 3.0
   50    44    48    49   0.30150 -1.0 2.0
   50    44    48    52   0.65300  1.0 1.0
   50    44    48    52  -0.03850 -1.0 2.0
   50    44    48    52   0.33900  1.0 3.0
   50    44    66    58   0.86500  1.0 1.0
   50    44    66    58  -0.17500 -1.0 2.0
   50    44    66    58   0.20800  1.0 3.0
   50    44    66    67   0.23400  1.0 3.0
   50    44    66    70  -0.09450  1.0 1.0
   50    44    66    70  -1.12950 -1.0 2.0
   50    44    66    70   0.54000  1.0 3.0
   42    33    37    38   0.30150 -1.0 2.0
   42    33    37    44   0.65300  1.0 1.0
   42    33    37    44  -0.03850 -1.0 2.0
   42    33    37    44   0.33900  1.0 3.0
   42    33    39    70   0.11950  1.0 1.0
   42    33    39    70   0.20300 -1.0 2.0
   42    33    39    70  -0.70800  1.0 3.0
   42    33    39    40  -0.09450  1.0 1.0
   42    33    39    40  -1.12950 -1.0 2.0
   42    33    39    40   0.54000  1.0 3.0
   42    33    39    41  -0.11250  1.0 3.0
   43    42    45    46   2.45000 -1.0 2.0
   43    42    45    47   2.45000 -1.0 2.0
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
   35    30    34    36  10.50000 -1.0 2.0
   33    44    37    38  10.50000 -1.0 2.0
   44    52    48    49  10.50000 -1.0 2.0
   53    54    52    48   4.00000 -1.0 2.0
   55    58    53    52   4.00000 -1.0 2.0
   61    62    55    53   4.00000 -1.0 2.0
   68    77    61    55   4.00000 -1.0 2.0
   72    69    68    61   1.10000 -1.0 2.0
   74    73    72    68   1.10000 -1.0 2.0
   76    75    74    72   1.10000 -1.0 2.0
   77    78    76    74   4.00000 -1.0 2.0
   76    54    77    61   4.00000 -1.0 2.0
   77    56    54    52   4.00000 -1.0 2.0
   66    39    70    71  10.50000 -1.0 2.0
   33    45    42    43  10.50000 -1.0 2.0
   47    42    45    46   1.00000 -1.0 2.0
END
