* LIGAND DATABASE FILE (OPLS2005)
*
001      79    81    142    212     398
    1     0 S   NP   _N1_     1    28.88426    94.90319   -16.89706
    2     1 S   H    _HN1     2     1.03094   104.99291    37.85814
    3     1 S   H    _H1_     3     1.02826    44.02334   136.83457
    4     1 S   H    _H2_     4     1.02765    66.81906   -65.91938
    5     1 S   CT   _CA1     5     1.50075   141.96241  -162.93175
    6     5 S   HC   _HA1     6     1.09562   105.27769    18.08434
    7     5 S   CO3  _C1_     7     1.53794   112.16667  -102.31256
    8     7 S   O2Z  _O11     8     1.26349   115.01434   -48.48563
    9     7 S   O2Z  _O12     9     1.26222   114.91220   130.60950
   10     5 S   CT   _CB1    10     1.52992   107.52217   136.04565
   11    10 S   HC   HB11    11     1.09799   109.57705   -48.83067
   12    10 S   HC   HB12    12     1.09688   110.30265    67.95335
   13    10 S   CT   _CG1    13     1.52993   112.77107  -170.26134
   14    13 S   HC   HG11    14     1.09549   110.23801   -58.11924
   15    13 S   HC   HG12    15     1.09591   110.38635    61.05341
   16    13 S   C    _CD1    16     1.51800   111.49954  -179.07106
   17    16 S   O    _OE1    17     1.22767   122.90126   -22.46324
   18    16 S   N    _N2_    18     1.38527   112.03732   158.54832
   19    18 S   H    _HN2    19     1.01563   119.16598     2.19142
   20    18 S   CT1  _CA2    20     1.46291   123.26517  -175.34356
   21    20 S   HC   _HA2    21     1.09732   109.46783   -13.58155
   22    20 S   C    _C2_    22     1.53320   108.30459  -129.49238
   23    22 S   O    _O2_    23     1.23006   122.34008  -144.45324
   24    20 S   CT   _CB2    32     1.53588   111.01857   108.37511
   25    24 S   HC   HB21    33     1.09260   109.03968    57.41221
   26    24 S   HC   HB22    34     1.09515   110.41831   175.50168
   27    22 S   N    _N3_    24     1.38540   113.27566    42.86355
   28    27 S   H    _HN3    25     1.01530   118.88887    -0.50590
   29    24 S   S    _SG2    35     1.82870   111.06712   -65.49487
   30    27 S   CT   _CA3    26     1.45435   123.34214   175.02709
   31    30 S   HC   HA31    27     1.09532   109.07401    27.26305
   32    30 S   HC   HA32    28     1.09490   107.15699   144.25509
   33    29 S   CT   _C6_    36     1.88914   103.16511   150.48939
   34    30 S   CO3  _C3_    29     1.52945   113.25851   -96.08911
   35    34 S   O2Z  _O31    30     1.26391   115.48123   -42.51088
   36    34 S   O2Z  _O32    31     1.26366   114.92861   138.42926
   37    33 S   CM   _C11    37     1.55086   105.39704   170.64611
   38    33 S   CT   _C5_    72     1.55030   109.30656    51.24053
   39    38 S   HC   _H8_    73     1.09675   111.67923    59.15957
   40    38 S   HC   _H9_    74     1.09551   110.91242   -60.80141
   41    37 S   N4   _N4_    38     1.36415   119.49838    96.10045
   42    37 S   CMA  _C12    69     1.53344   120.48748   -74.97392
   43    42 S   OM   _O35    70     1.26364   119.95186  -101.48572
   44    42 S   OM   _O36    71     1.26359   121.42567    79.41887
   45    38 S   OS   _O33    75     1.43325   110.04656  -178.81899
   46    41 S   C4   _C10    39     1.35320   136.92463  -163.01837
   47    46 S   O    _O34    40     1.20855   134.58197    -4.33766
   48    41 S   C4T  _C8_    43     1.45063   126.38099    25.06127
   49    48 S   HC   _H3_    44     1.09804   111.84764    77.20241
   50    45 S   CT   _C4_    76     1.42051   111.72287  -174.86298
   51    50 S   HC   _H5_    77     1.09323   108.35058  -179.17197
   52    50 S   HC   _H6_    78     1.09419   110.51397    61.97758
   53    50 S   HC   _H7_    79     1.09421   110.52196   -60.23969
   54    46 S   C4T  _C9_    41     1.57273    89.25589   171.21553
   55    54 S   HC   _H4_    42     1.09451   114.16624   128.10232
   56    48 S   S    _S1_    45     1.80464   111.15729   -50.67838
   57    33 S   CT   _C7_    46     1.55778   108.53238   -67.59138
   58    57 S   HC   _H10    47     1.09312   112.33188    54.82883
   59    57 S   HC   _H11    48     1.09682   110.33707   172.31921
   60    54 S   N    _N5_    49     1.47952   112.88549  -102.40210
   61    60 S   H    _H12    50     1.01909   119.00393   106.66474
   62    60 S   C    _C13    51     1.37853   122.37760   -65.22844
   63    62 S   O    _O37    52     1.22064   128.49006   -13.10960
   64    62 S   CD   _C14    53     1.50744   112.61162   162.85313
   65    64 S   C5B  _C16    54     1.45379   118.55053   -74.45749
   66    64 S   NI   _N6_    63     1.29801   122.49054   105.36326
   67    65 S   C5A  _C17    55     1.38085   126.32352  -175.00143
   68    67 S   HA   _H16    56     1.08069   128.96331     1.08065
   69    66 S   OS   _O38    64     1.40203   111.00659    -0.28667
   70    67 S   SA   _S2_    57     1.71394   110.02232  -178.54532
   71    69 S   CT   _C15    65     1.41910   108.40582   177.66100
   72    71 S   HC   _H13    66     1.09314   108.46471  -178.64838
   73    71 S   HC   _H14    67     1.09404   110.34911    62.39358
   74    71 S   HC   _H15    68     1.09441   110.39756   -59.61140
   75    70 S   CRA  _C18    58     1.72320    90.03733    -0.12195
   76    65 S   N5B  _N7_    59     1.38667   119.35235     5.87503
   77    75 S   NE   _N8_    60     1.34578   120.89659   179.55063
   78    77 S   H    _H17    61     1.01900   121.26155  -178.15878
   79    77 S   H    _H18    62     1.01300   122.47973    -1.25865
  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  12   5   4   3
  16   2   1   1  17  13   4   3  12   5   1   1   5   9   4  10
   5   3   2   1   1   8   4   4   2   1   1   6   3   7   3   9
   8   7   5   3   4   5   3   2   1   1   4   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    57    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    56    57    58    59    42    38    39    40    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    46    48    56    57    58    59    42    43    44    38    39    40    45    50  
   35    36  
   36  
    0  
   41    46    47    54    48    49    56    57    58    59    42    43    44    38    39    40    45  
   39    40    45    50    51    52    53    41    42    56    57    58    59  
   40    45    50    57  
   45    50    57  
   46    47    54    55    48    49    56    57    60    42    43    44  
   43    44    46    48    57  
   44  
    0  
   50    51    52    53    57  
   47    54    55    48    49    56    60    61    62  
   54    55    48    60  
   49    56    57    58    59    60    61    62    54    55  
   56    57    60    54    55  
   51    52    53  
   52    53  
   53  
    0  
   55    56    57    60    61    62    63    64  
   56    60    61    62  
   57    58    59    60  
   58    59  
   59  
    0  
   61    62    63    64    65    66  
   62    63    64  
   63    64    65    67    76    66    69  
   64    65    66  
   65    67    68    70    75    76    66    69    71  
   67    68    70    75    76    77    66    69  
   69    71    72    73    74    67    76  
   68    70    75    76    77  
   70    75    76  
   71    72    73    74  
   75    76    77    78    79  
   72    73    74  
   73    74  
   74  
    0  
   76    77    78    79  
   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   3.5500   0.0760  -0.549900   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   41   3.2500   0.1700  -0.296300   1.8100   1.6000   0.054801302  -1.445846770
   42   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   44   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   46   3.7500   0.1050   0.629000   1.9250   1.7000   0.001000000  -0.126889456
   47   2.9600   0.2100  -0.506500   1.5250   1.4250   0.001000000  -1.480495490
   48   3.5000   0.0660   0.219000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   50   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   56   3.6000   0.3550  -0.324000   2.0300   1.8000   0.025682759  -1.666211680
   57   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.2500   0.1700  -0.500000   2.1120   1.8750   0.051222218  -2.220205820
   61   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   62   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   64   3.7500   0.1050   0.389700   2.0020   1.7750   0.023028004  -0.852763146
   65   3.5500   0.0700   0.284300   2.0020   1.7750   0.001000000  -0.843144165
   66   3.2800   0.1700  -0.289700   1.8540   1.6400   0.005000000   0.000000000
   67   3.5500   0.0700  -0.337600   2.0020   1.7750   0.001000000  -0.843144165
   68   2.4200   0.0300   0.231700   1.3810   1.2100   0.030040813   0.268726247
   69   2.9000   0.1400  -0.322500   1.5900   1.4000   0.020110767  -0.896042159
   70   3.5600   0.3950   0.001000   2.0080   1.7800   0.025682759  -1.666211680
   71   3.5000   0.0660   0.042500   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5500   0.0700   0.500900   2.0020   1.7750   0.001000000  -0.843144165
   76   3.2800   0.1700  -0.480300   1.8650   1.6500   0.001000000  -0.511443539
   77   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   78   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   79   0.5000   0.0300   0.360000   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  1.510
   33    57   268.000  1.529
   33    38   268.000  1.529
   37    41   400.000  1.384
   37    42   465.000  1.376
   41    46   440.000  1.369
   41    48   305.000  1.456
   46    47   930.000  1.212
   46    54   250.000  1.540
   54    55   340.000  1.090
   54    48   268.000  1.529
   54    60   337.000  1.449
   48    49   340.000  1.090
   48    56   200.000  1.824
   56    57   222.000  1.810
   57    58   340.000  1.090
   57    59   340.000  1.090
   60    61   434.000  1.010
   60    62   490.000  1.335
   62    63   570.000  1.229
   62    64   270.000  1.486
   64    65   305.000  1.466
   64    66   500.000  1.261
   65    67   520.000  1.370
   65    76   410.000  1.394
   67    68   367.000  1.080
   67    70   265.000  1.745
   70    75   250.000  1.765
   75    76   488.000  1.335
   75    77   420.000  1.385
   77    78   434.000  1.010
   77    79   434.000  1.010
   66    69   320.000  1.394
   69    71   320.000  1.410
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   340.000  1.090
   42    43   745.000  1.250
   42    44   745.000  1.250
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    45   320.000  1.410
   45    50   320.000  1.410
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    53   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    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  112.20000
   29    33    57    75.00000  111.63000
   29    33    38    75.00000  111.63000
   33    37    41    70.00000  113.82800
   33    37    42    70.00000  124.00000
   33    57    56    75.00000  111.63000
   33    57    58    37.50000  110.70000
   33    57    59    37.50000  110.70000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    45    50.00000  109.50000
   37    41    46    50.00000  132.10000
   37    41    48    50.00000  132.70000
   37    42    43    65.00000  137.10300
   37    42    44    65.00000  137.10300
   41    46    47    75.00000  131.60000
   41    46    54    95.00000   92.72400
   41    48    54   105.00000   87.49700
   41    48    49    50.00000  112.01000
   41    48    56    80.00000  108.62000
   46    54    55    40.00000  113.37500
   46    54    48   100.00000   86.36000
   46    54    60    75.00000  110.24000
   54    46    47    60.00000  136.58000
   54    48    49    37.50000  110.70000
   54    48    56    65.00000  119.05700
   54    60    61    38.00000  118.40000
   54    60    62    50.00000  121.90000
   48    41    46   100.00000   93.00000
   48    54    55    37.50000  110.70000
   48    56    57    85.00000   99.86700
   56    48    49    45.00000  109.41400
   56    57    58    35.00000  109.50000
   56    57    59    35.00000  109.50000
   57    33    37    70.00000  112.02700
   59    57    58    33.00000  107.80000
   60    54    55    50.00000  112.01000
   60    54    48    80.00000  110.05700
   60    62    63    80.00000  122.90000
   60    62    64    75.00000  109.57000
   62    60    61    35.00000  119.80000
   62    64    65    75.00000  114.44000
   62    64    66    65.00000  123.79500
   64    62    63    80.00000  120.45000
   64    65    67    60.00000  121.09900
   64    65    76    60.00000  126.00000
   64    66    69   100.00000  109.52600
   65    67    68    35.00000  130.70000
   65    67    70    80.00000  111.29200
   65    76    75    70.00000  110.00000
   67    70    75   120.00000   89.04400
   70    67    68    40.00000  122.38200
   70    75    76    80.00000  114.57700
   70    75    77    70.00000  122.29500
   75    77    78    35.00000  113.50000
   75    77    79    35.00000  113.50000
   76    65    67    70.00000  111.00000
   77    75    76    75.00000  125.31200
   79    77    78    35.00000  109.00000
   66    64    65    65.00000  124.33800
   66    69    71   110.00000  106.71400
   69    71    72    35.00000  109.50000
   69    71    73    35.00000  109.50000
   69    71    74    35.00000  109.50000
   73    71    72    33.00000  107.80000
   74    71    72    33.00000  107.80000
   74    71    73    33.00000  107.80000
   42    37    41    75.00000  120.83300
   44    42    43    65.00000  121.00000
   38    33    37    70.00000  112.02700
   38    33    57    58.35000  112.70000
   38    45    50    60.00000  109.50000
   40    38    39    33.00000  107.80000
   45    38    39    35.00000  109.50000
   45    38    40    35.00000  109.50000
   45    50    51    35.00000  109.50000
   45    50    52    35.00000  109.50000
   45    50    53    35.00000  109.50000
   52    50    51    33.00000  107.80000
   53    50    51    33.00000  107.80000
   53    50    52    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    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  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    57   0.01700  1.0 1.0
   24    29    33    57  -0.23550 -1.0 2.0
   24    29    33    57   0.21350  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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    41   0.09700  1.0 1.0
   29    33    37    41   0.15600 -1.0 2.0
   29    33    37    41  -0.50800  1.0 3.0
   29    33    37    42   0.42700  1.0 1.0
   29    33    37    42  -0.70350 -1.0 2.0
   29    33    37    42  -0.43150  1.0 3.0
   29    33    57    56   0.56750  1.0 1.0
   29    33    57    56  -0.07550 -1.0 2.0
   29    33    57    56   0.20000  1.0 3.0
   29    33    57    58   0.15000  1.0 3.0
   29    33    57    59   0.15000  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    45   0.56750  1.0 1.0
   29    33    38    45  -0.07550 -1.0 2.0
   29    33    38    45   0.20000  1.0 3.0
   33    37    41    46   0.00000  1.0 1.0
   33    37    41    48   0.00000  1.0 1.0
   33    37    42    43   7.00000 -1.0 2.0
   33    37    42    44   7.00000 -1.0 2.0
   33    38    45    50   0.06250  1.0 1.0
   33    38    45    50  -0.01100 -1.0 2.0
   33    38    45    50   0.28050  1.0 3.0
   37    33    57    56   0.56750  1.0 1.0
   37    33    57    56  -0.07550 -1.0 2.0
   37    33    57    56   0.20000  1.0 3.0
   37    33    57    58   0.15000  1.0 3.0
   37    33    57    59   0.15000  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    38    45   0.61850  1.0 1.0
   37    33    38    45  -0.22750 -1.0 2.0
   37    33    38    45   0.15300  1.0 3.0
   37    41    46    47   3.00000 -1.0 2.0
   37    41    46    54   3.00000 -1.0 2.0
   37    41   -48    54   0.00000  1.0 1.0
   37    41    48    49   0.00000  1.0 1.0
   37    41   -48    56   0.00000  1.0 1.0
   41    37    42    43   7.00000 -1.0 2.0
   41    37    42    44   7.00000 -1.0 2.0
   41    46    54    55   0.00000  1.0 1.0
   41    46   -54    48   3.00000 -1.0 2.0
   41    46    54    60   0.00000  1.0 1.0
   41    48    56    57   0.01700  1.0 1.0
   41    48    56    57  -0.23550 -1.0 2.0
   41    48    56    57   0.21350  1.0 3.0
   46    41   -48    54   0.00000  1.0 1.0
   46    41    48    49   0.00000  1.0 1.0
   46    41    48    56   0.00000  1.0 1.0
   46    54   -48    41   3.00000 -1.0 2.0
   46    54   -48    49   0.15000  1.0 3.0
   46    54   -48    56   0.00000  1.0 1.0
   46    54    60    61   0.00000  1.0 1.0
   46    54    60    62  -0.42300  1.0 1.0
   46    54    60    62  -0.07000 -1.0 2.0
   46    54    60    62   0.04150  1.0 3.0
   47    46    54    55   0.00000  1.0 1.0
   47    46    54    48  -0.11250  1.0 1.0
   47    46    54    48   0.11400 -1.0 2.0
   47    46    54    48  -0.28950  1.0 3.0
   47    46    54    60   0.30150 -1.0 2.0
   54    48    56    57   0.25150  1.0 1.0
   54    48    56    57  -1.17200 -1.0 2.0
   54    48    56    57   0.53050  1.0 3.0
   54    60    62    63   3.04450 -1.0 2.0
   54    60    62    64   1.49850  1.0 1.0
   54    60    62    64   1.53950 -1.0 2.0
   55    54   -48    41   0.15000  1.0 3.0
   55    54    48    49   0.15000  1.0 3.0
   55    54    48    56   0.00000  1.0 1.0
   55    54    60    61   0.00000  1.0 1.0
   55    54    60    62   0.00000  1.0 1.0
   48    41   -46    47   3.00000 -1.0 2.0
   48    41   -46    54   3.00000 -1.0 2.0
   48    54    60    61   0.00000  1.0 1.0
   48    54    60    62  -0.43950  1.0 1.0
   48    54    60    62  -0.08100 -1.0 2.0
   48    54    60    62   0.03350  1.0 3.0
   48    56   -57    33  -0.25000 -1.0 2.0
   48    56   -57    33  -0.01800  1.0 3.0
   48    56    57    58   0.32350  1.0 3.0
   48    56    57    59   0.32350  1.0 3.0
   49    48    56    57   0.00000  1.0 1.0
   57    33   -37    41  -0.93550  1.0 1.0
   57    33   -37    41   0.38900 -1.0 2.0
   57    33   -37    41   0.16950  1.0 3.0
   57    33    37    42   0.09850  1.0 1.0
   57    33    37    42   0.15250 -1.0 2.0
   57    33    37    42  -0.50650  1.0 3.0
   57    33    38    39   0.15000  1.0 3.0
   57    33    38    40   0.15000  1.0 3.0
   57    33    38    45   0.62750  1.0 1.0
   57    33    38    45  -0.30950 -1.0 2.0
   57    33    38    45   0.27300  1.0 3.0
   60    54   -48    41   2.20050  1.0 1.0
   60    54   -48    41   0.63450 -1.0 2.0
   60    54   -48    41  -0.91300  1.0 3.0
   60    54    48    49   0.15000  1.0 3.0
   60    54    48    56   0.00000  1.0 1.0
   60    62    64    65   1.50000 -1.0 2.0
   60    62    64    66   1.50000 -1.0 2.0
   61    60    62    63   2.45000 -1.0 2.0
   61    60    62    64   2.56700 -1.0 2.0
   62    64    65    67   0.30050 -1.0 2.0
   62    64    65    67   0.16600  1.0 3.0
   62    64    65    76   0.30050 -1.0 2.0
   62    64    65    76   0.16600  1.0 3.0
   62    64    66    69   6.00000 -1.0 2.0
   63    62    64    65   1.00000 -1.0 2.0
   63    62    64    66   1.00000 -1.0 2.0
   64    65    67    68   3.62500 -1.0 2.0
   64    65    67    70   3.62500 -1.0 2.0
   64    65    76    75   3.62500 -1.0 2.0
   64    66    69    71   1.50000 -1.0 2.0
   65    64    66    69   6.00000 -1.0 2.0
   65    67   -70    75   3.62500 -1.0 2.0
   67    65   -76    75   2.40000 -1.0 2.0
   67    70   -75    76   3.62500 -1.0 2.0
   67    70    75    77   3.62500 -1.0 2.0
   68    67    70    75   3.62500 -1.0 2.0
   70    75   -76    65   3.62500 -1.0 2.0
   70    75    77    78   0.47600 -1.0 2.0
   70    75    77    79   0.47600 -1.0 2.0
   76    65    67    68   3.62500 -1.0 2.0
   76    65   -67    70   3.62500 -1.0 2.0
   76    75    77    78   1.75000 -1.0 2.0
   76    75    77    79   1.75000 -1.0 2.0
   77    75    76    65   3.62500 -1.0 2.0
   66    64    65    67   1.02250 -1.0 2.0
   66    64    65    76   1.02250 -1.0 2.0
   66    69    71    72   0.37500  1.0 3.0
   66    69    71    73   0.37500  1.0 3.0
   66    69    71    74   0.37500  1.0 3.0
   42    37    41    46   0.00000  1.0 1.0
   42    37    41    48   0.00000  1.0 1.0
   38    33    37    41  -0.93550  1.0 1.0
   38    33    37    41   0.38900 -1.0 2.0
   38    33    37    41   0.16950  1.0 3.0
   38    33    37    42   0.09850  1.0 1.0
   38    33    37    42   0.15250 -1.0 2.0
   38    33    37    42  -0.50650  1.0 3.0
   38    33    57    56   0.44750  1.0 1.0
   38    33    57    56  -0.17800 -1.0 2.0
   38    33    57    56   0.20200  1.0 3.0
   38    33    57    58   0.15000  1.0 3.0
   38    33    57    59   0.15000  1.0 3.0
   38    45    50    51   0.37050  1.0 3.0
   38    45    50    52   0.37050  1.0 3.0
   38    45    50    53   0.37050  1.0 3.0
   39    38    45    50   0.37050  1.0 3.0
   40    38    45    50   0.37050  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
   35    30    34    36  10.50000 -1.0 2.0
   33    41    37    42   1.10000 -1.0 2.0
   48    46    41    37   1.00000 -1.0 2.0
   41    54    46    47  10.50000 -1.0 2.0
   61    62    60    54   1.00000 -1.0 2.0
   60    64    62    63  10.50000 -1.0 2.0
   62    65    64    66  10.50000 -1.0 2.0
   67    76    65    64   4.00000 -1.0 2.0
   70    68    67    65   1.10000 -1.0 2.0
   76    77    75    70   4.00000 -1.0 2.0
   79    75    77    78   1.00000 -1.0 2.0
   43    44    42    37   1.10000 -1.0 2.0
END
