* LIGAND DATABASE FILE (OPLS2005)
*
001      80    82    146    225     425
    1     0 S   NP   _N1_     1    28.50781    95.78002   -23.35713
    2     1 S   H    _HN1     2     1.02950    74.45653    21.35682
    3     1 S   H    _H1_     3     1.02830    36.53390   173.87590
    4     1 S   H    _H2_     4     1.02784   103.54359   -84.26591
    5     1 S   CT   _CA1     5     1.50110   139.22501   124.75310
    6     5 S   HC   _HA1     6     1.09572   105.20451    87.99151
    7     5 S   CO3  _C1_     7     1.53794   112.46543   -32.25803
    8     7 S   O2Z  _O11     8     1.26372   115.00598   -42.38796
    9     7 S   O2Z  _O12     9     1.26241   114.95194   136.78153
   10     5 S   CT   _CB1    10     1.53086   107.43000  -154.00976
   11    10 S   HC   HB11    11     1.09831   109.39453   -49.71186
   12    10 S   HC   HB12    12     1.09813   110.43418    66.90333
   13    10 S   CT   _CG1    13     1.52984   112.59514  -170.69697
   14    13 S   HC   HG11    14     1.09584   110.60898   -65.12583
   15    13 S   HC   HG12    15     1.09669   109.80829    54.09910
   16    13 S   C    _CD1    16     1.51797   112.27635   174.56476
   17    16 S   O    _OE1    17     1.22724   123.30979     5.73890
   18    16 S   N    _N2_    18     1.38649   111.62648  -174.40129
   19    18 S   H    _HN2    19     1.01583   118.93545     1.97199
   20    18 S   CT1  _CA2    20     1.46187   123.40331   177.78848
   21    20 S   HC   _HA2    21     1.09738   109.41018     1.16180
   22    20 S   C    _C2_    22     1.53542   108.67782  -114.34251
   23    22 S   O    _O2_    23     1.23057   122.27269  -148.72810
   24    20 S   CT   _CB2    32     1.53363   111.46485   123.24216
   25    24 S   HC   HB21    33     1.09501   109.74360    55.97235
   26    24 S   HC   HB22    34     1.09412   109.67798   174.78609
   27    22 S   N    _N3_    24     1.38318   113.70342    38.75109
   28    27 S   H    _HN3    25     1.01591   119.58183    -3.38824
   29    24 S   S    _SG2    35     1.83056   111.23205   -65.87761
   30    27 S   CT   _CA3    26     1.45282   123.18933   177.09788
   31    30 S   HC   HA31    27     1.09550   107.51177   -64.54612
   32    30 S   HC   HA32    28     1.09558   107.98222    51.88835
   33    29 S   CT   _C15    36     1.85349   101.53518   165.00623
   34    30 S   CO3  _C3_    29     1.52951   114.08818   173.89074
   35    34 S   O2Z  _O31    30     1.26376   116.07114    -0.50899
   36    34 S   O2Z  _O32    31     1.26428   114.40940   179.54889
   37    33 S   CT   _C14    37     1.55366   113.04022    57.53915
   38    37 S   HC   _H32    38     1.09775   107.92347   -53.68195
   39    33 S   CT   _C17    77     1.54062   105.77071  -177.75232
   40    39 S   HC   _H36    78     1.09777   111.42496    62.23007
   41    39 S   HC   _H37    79     1.09541   112.43646   -58.61310
   42    39 S   HC   _H38    80     1.09575   111.60994  -179.31272
   43    37 S   CT   _C13    39     1.56654   112.75457  -170.69150
   44    43 S   HC   _H31    40     1.09932   108.50816   -76.32765
   45    37 S   CO4  _C12    64     1.52374   112.52665    64.30986
   46    45 S   O    _O23    65     1.22364   124.58924    77.46553
   47    43 S   CA   _C7_    41     1.52502   109.36090   166.29260
   48    43 S   CM   _C10    53     1.51453   110.69400    40.31434
   49    45 S   OS   _O26    66     1.36382   109.54362  -103.34505
   50    47 S   CA   _C5_    42     1.41914   120.56535   111.03486
   51    50 S   HA   _H29    43     1.09102   118.76211     0.55072
   52    48 S   CM   _C11    54     1.34877   124.81389   -14.04652
   53    48 S   NO2  _N21    61     1.44570   116.14912   168.84675
   54    53 S   ON   _O22    62     1.23744   116.69281    58.44427
   55    53 S   ON   _O24    63     1.23789   117.60882  -119.98659
   56    49 S   CT   _C20    67     1.44090   117.45217  -178.37346
   57    56 S   HC   _H45    68     1.09655   110.19613   -37.63280
   58    50 S   CA   _C4_    44     1.41988   124.16572  -179.21167
   59    58 S   HA   _H28    45     1.08942   118.25888   179.94065
   60    33 S   NE   _N20    55     1.46022   108.31447   -62.69571
   61    60 S   H    _H46    56     1.01570   117.15411   -34.09165
   62    52 S   CT   _C16    57     1.50792   126.33599  -178.51932
   63    62 S   HC   _H33    58     1.09621   110.31727   135.28074
   64    62 S   HC   _H34    59     1.09292   113.67512    16.18515
   65    62 S   HC   _H35    60     1.09488   109.94930  -105.57267
   66    56 S   CT   _C18    69     1.52388   109.25749    83.91191
   67    66 S   HC   _H39    70     1.09570   110.94815    55.83226
   68    66 S   HC   _H40    71     1.09422   111.24076   177.07203
   69    66 S   HC   _H41    72     1.09491   110.81964   -62.34813
   70    56 S   CT   _C19    73     1.52285   107.08588  -155.78486
   71    70 S   HC   _H42    74     1.09573   111.06238   -58.65309
   72    70 S   HC   _H43    75     1.09415   111.34929   179.96574
   73    70 S   HC   _H44    76     1.09553   110.29831    59.32276
   74    58 S   CA   _C6_    46     1.40339   123.20143     0.00000
   75    74 S   HA   _H30    47     1.08243   122.40318   179.98022
   76    74 S   CB   _C8_    48     1.40523   114.31790     0.00000
   77    47 S   CB   _C9_    49     1.41859   126.54751   -68.03753
   78    77 S   N5A  _N19    50     1.34042   129.47139    -0.82496
   79    78 S   OA   _O25    51     1.38179   106.19625  -179.98022
   80    76 S   N5A  _N18    52     1.33864   128.99941   179.94065
  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
  17   2   1   1  19   9   8   3   2   1  18   7   9   2  13  12
  10   8   4   9   4   1   1   9   8   6   3   5   1   3   2   1
   1   7   3   2   1   3   2   1   1   6   3   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    60    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    52    60    61    45    39    40    41    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    43    44    47    48    52    60    61    62    45    46    49    39    40    41    42  
   35    36  
   36  
    0  
   38    43    44    47    50    77    48    52    60    61    53    45    46    49    56    39    40    41    42  
   43    44    47    48    60    45    46    49    39  
   40    41    42    43    45    52    60    61  
   41    42    60  
   42    60  
   60  
   44    47    50    51    58    76    77    78    48    52    60    62    53    54    55    45    46    49  
   47    50    77    48    52    53    45  
   46    49    56    57    66    70    47    48    60  
   49    56  
   50    51    58    59    74    76    77    78    79    80    48    52    53  
   52    60    61    62    63    64    65    53    54    55    50    77  
   56    57    66    67    68    69    70    71    72    73  
   51    58    59    74    75    76    77    78  
   58    59    74    77  
   60    61    62    63    64    65    53    54    55  
   54    55    60    62  
   55  
    0  
   57    66    67    68    69    70    71    72    73  
   66    67    68    69    70    71    72    73  
   59    74    75    76    77    80  
   74    75    76  
   61    62    63    64    65  
   62  
   63    64    65  
   64    65  
   65  
    0  
   67    68    69    70    71    72    73  
   68    69    70  
   69    70  
   70  
   71    72    73  
   72    73  
   73  
    0  
   75    76    77    78    79    80  
   76    77    80  
   77    78    79    80  
   78    79    80  
   79    80  
   80  
    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   0.402800   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   47   3.5500   0.0700  -0.344200   2.5000   1.7750   0.001000000  -0.843144165
   48   3.5500   0.0760   0.290900   2.0020   1.7750   0.023028004  -0.852763146
   49   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5500   0.0700  -0.074000   2.0020   1.7750   0.001000000  -0.843144165
   51   2.4200   0.0300   0.155200   1.3810   1.2100   0.030040813   0.268726247
   52   3.5500   0.0760   0.018000   2.0020   1.7750   0.023028004  -0.852763146
   53   3.2500   0.1200   0.449100   1.8650   1.6500   0.020864068  -0.347800883
   54   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   55   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   56   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   58   3.5500   0.0700  -0.074000   2.0020   1.7750   0.001000000  -0.843144165
   59   2.4200   0.0300   0.155200   1.3810   1.2100   0.030040813   0.268726247
   60   3.2500   0.1700  -0.607000   1.8650   1.6500   0.051222218  -2.220205820
   61   0.5000   0.0300   0.353700   0.9960   0.8600   0.030040813  -0.651083722
   62   3.5000   0.0660  -0.180000   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  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0700  -0.476100   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.246900   1.3810   1.2100   0.030040813   0.268726247
   76   3.5500   0.0700   0.522500   2.5000   1.7750   0.001000000  -0.843144165
   77   3.5500   0.0700   0.522500   2.5000   1.7750   0.001000000  -0.843144165
   78   3.2800   0.1700  -0.399000   1.8000   1.6000   0.001000000  -0.511443539
   79   3.0000   0.1700   0.049000   1.7000   1.5000   0.001000000  -0.126889456
   80   3.2800   0.1700  -0.399000   1.8000   1.6000   0.001000000  -0.511443539
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   268.000  1.529
   33    60   382.000  1.448
   33    39   268.000  1.529
   37    38   340.000  1.090
   37    43   268.000  1.529
   37    45   317.000  1.522
   43    44   340.000  1.090
   43    47   317.000  1.510
   43    48   317.000  1.510
   47    50   469.000  1.400
   47    77   475.000  1.379
   50    51   367.000  1.080
   50    58   469.000  1.400
   58    59   367.000  1.080
   58    74   469.000  1.400
   74    75   367.000  1.080
   74    76   475.000  1.379
   76    77   400.000  1.418
   76    80   515.000  1.335
   77    78   515.000  1.335
   78    79   462.000  1.399
   79    80   462.000  1.399
   48    52   549.000  1.340
   48    53   325.000  1.425
   52    60   425.000  1.378
   52    62   317.000  1.510
   60    61   434.000  1.010
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   53    54   550.000  1.225
   53    55   550.000  1.225
   45    46   570.000  1.229
   45    49   214.000  1.327
   49    56   320.000  1.410
   56    57   340.000  1.090
   56    66   268.000  1.529
   56    70   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   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  111.63000
   29    33    60    80.00000  108.62000
   29    33    39    75.00000  111.63000
   33    37    38    37.50000  110.70000
   33    37    43    58.35000  112.70000
   33    37    45    63.00000  111.10000
   33    60    52    50.00000  121.00000
   33    60    61    35.00000  112.50000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   37    43    44    37.50000  110.70000
   37    43    47    70.00000  112.17500
   37    43    48    70.00000  112.02700
   37    45    46    80.00000  120.40000
   37    45    49    81.00000  111.40000
   43    37    38    37.50000  110.70000
   43    47    50    70.00000  120.00000
   43    47    77    70.00000  120.00000
   43    48    52    70.00000  124.00000
   43    48    53    70.00000  113.98000
   47    43    44    35.00000  109.50000
   47    50    51    35.00000  120.00000
   47    50    58    63.00000  120.00000
   47    77    76    65.00000  118.98700
   47    77    78    60.00000  134.84400
   50    58    59    35.00000  120.00000
   50    58    74    63.00000  120.00000
   58    50    51    35.00000  120.00000
   58    74    75    35.00000  120.00000
   58    74    76    70.00000  117.01800
   74    58    59    35.00000  120.00000
   74    76    77    65.00000  118.98700
   74    76    80    60.00000  134.84400
   76    74    75    40.00000  121.44600
   76    77    78    80.00000  113.57000
   76    80    79   120.00000  103.45200
   77    47    50    70.00000  117.01800
   77    78    79   120.00000  103.45200
   78    79    80   120.00000  111.70000
   80    76    77    80.00000  113.57000
   48    43    44    35.00000  109.50000
   48    43    47    70.00000  112.99600
   48    52    60    70.00000  124.03900
   48    52    62    70.00000  124.00000
   48    53    54    90.00000  119.02900
   48    53    55    90.00000  119.02900
   52    60    61    35.00000  114.50000
   52    62    63    35.00000  109.50000
   52    62    64    35.00000  109.50000
   52    62    65    35.00000  109.50000
   60    33    37    80.00000  111.61500
   62    52    60    75.00000  116.24600
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   53    48    52    70.00000  118.30600
   55    53    54    80.00000  125.30000
   45    37    38    35.00000  109.50000
   45    37    43    63.00000  111.10000
   45    49    56    83.00000  116.90000
   49    45    46    83.00000  123.40000
   49    56    57    35.00000  109.50000
   49    56    66    50.00000  109.50000
   49    56    70    50.00000  109.50000
   56    66    67    37.50000  110.70000
   56    66    68    37.50000  110.70000
   56    66    69    37.50000  110.70000
   56    70    71    37.50000  110.70000
   56    70    72    37.50000  110.70000
   56    70    73    37.50000  110.70000
   66    56    57    37.50000  110.70000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   70    56    57    37.50000  110.70000
   70    56    66    58.35000  112.70000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    33    60    80.00000  111.61500
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    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   0.01700  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    60   0.01700  1.0 1.0
   24    29    33    60  -0.23550 -1.0 2.0
   24    29    33    60   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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.15000  1.0 3.0
   29    33    37    43   0.44750  1.0 1.0
   29    33    37    43  -0.17800 -1.0 2.0
   29    33    37    43   0.20200  1.0 3.0
   29    33    37    45   0.56750  1.0 1.0
   29    33    37    45  -0.07550 -1.0 2.0
   29    33    37    45   0.20000  1.0 3.0
   29    33    60    52  -0.12500  1.0 1.0
   29    33    60    52  -0.12500 -1.0 2.0
   29    33    60    52   0.25000  1.0 3.0
   29    33    60    61  -0.12500  1.0 1.0
   29    33    60    61  -0.12500 -1.0 2.0
   29    33    60    61   0.25000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    37    43    44   0.15000  1.0 3.0
   33    37    43    47  -0.03700  1.0 1.0
   33    37    43    47   0.37200 -1.0 2.0
   33    37    43    47  -0.47300  1.0 3.0
   33    37    43    48   0.34400  1.0 1.0
   33    37    43    48   0.09450 -1.0 2.0
   33    37    43    48   0.11100  1.0 3.0
   33    37    45    46   0.30150 -1.0 2.0
   33    37    45    49   0.36750  1.0 3.0
   37    33    60    52   0.25450  1.0 1.0
   37    33    60    52  -0.61700 -1.0 2.0
   37    33    60    52  -0.23550  1.0 3.0
   37    33    60    61   0.00000  1.0 1.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    43    47    50   0.04150 -1.0 2.0
   37    43    47    77   0.04150 -1.0 2.0
   37    43   -48    52   0.09850  1.0 1.0
   37    43   -48    52   0.15250 -1.0 2.0
   37    43   -48    52  -0.50650  1.0 3.0
   37    43    48    53   0.09700  1.0 1.0
   37    43    48    53   0.15600 -1.0 2.0
   37    43    48    53  -0.50800  1.0 3.0
   37    45    49    56   1.63150  1.0 1.0
   37    45    49    56   2.92000 -1.0 2.0
   38    37    43    44   0.15000  1.0 3.0
   38    37    43    47   0.43200  1.0 3.0
   38    37    43    48   0.15000  1.0 3.0
   38    37    45    46   0.00000  1.0 1.0
   38    37    45    49   0.00000  1.0 1.0
   43    37    45    46   0.30150 -1.0 2.0
   43    37    45    49   0.36750  1.0 3.0
   43    47    50    51   3.62500 -1.0 2.0
   43    47    50    58   3.62500 -1.0 2.0
   43    47    77    76   3.62500 -1.0 2.0
   43    47    77    78   3.62500 -1.0 2.0
   43    48    52    60   7.00000 -1.0 2.0
   43    48    52    62   7.00000 -1.0 2.0
   43    48    53    54   0.01550  1.0 1.0
   43    48    53    54   0.69950 -1.0 2.0
   43    48    53    54   0.02600  1.0 3.0
   43    48    53    55   0.01550  1.0 1.0
   43    48    53    55   0.69950 -1.0 2.0
   43    48    53    55   0.02600  1.0 3.0
   44    43    47    50   0.00000  1.0 1.0
   44    43    47    77   0.00000  1.0 1.0
   44    43    48    52   0.00000  1.0 1.0
   44    43    48    53   0.00000  1.0 1.0
   47    43    48    52   1.44450  1.0 1.0
   47    43    48    52   0.06600 -1.0 2.0
   47    43    48    52   0.29250  1.0 3.0
   47    43    48    53   0.09700  1.0 1.0
   47    43    48    53   0.15600 -1.0 2.0
   47    43    48    53  -0.50800  1.0 3.0
   47    50    58    59   3.62500 -1.0 2.0
   47    50    58    74   3.62500 -1.0 2.0
   47    77    78    79   3.62500 -1.0 2.0
   50    47    77    76   3.62500 -1.0 2.0
   50    47    77    78   3.62500 -1.0 2.0
   50    58    74    75   3.62500 -1.0 2.0
   50    58   -74    76   3.62500 -1.0 2.0
   51    50    58    59   3.62500 -1.0 2.0
   51    50    58    74   3.62500 -1.0 2.0
   58    74    76    77   3.62500 -1.0 2.0
   58    74    76    80   3.62500 -1.0 2.0
   59    58    74    75   3.62500 -1.0 2.0
   59    58    74    76   3.62500 -1.0 2.0
   74    76   -77    47   3.62500 -1.0 2.0
   74    76    77    78   3.62500 -1.0 2.0
   74    76    80    79   3.62500 -1.0 2.0
   75    74    76    77   3.62500 -1.0 2.0
   75    74    76    80   3.62500 -1.0 2.0
   76    77   -78    79   3.62500 -1.0 2.0
   77    47    50    51   3.62500 -1.0 2.0
   77    47   -50    58   3.62500 -1.0 2.0
   77    76   -80    79   3.62500 -1.0 2.0
   77    78   -79    80   3.62500 -1.0 2.0
   78    79   -80    76   3.62500 -1.0 2.0
   80    76    77    47   3.62500 -1.0 2.0
   80    76   -77    78   3.62500 -1.0 2.0
   48    43    47    50   0.18050 -1.0 2.0
   48    43    47    77   0.18050 -1.0 2.0
   48    52   -60    33  -0.54700  1.0 1.0
   48    52   -60    33   1.23000 -1.0 2.0
   48    52    60    61   1.00000 -1.0 2.0
   48    52    62    63   0.00000  1.0 1.0
   48    52    62    64   0.00000  1.0 1.0
   48    52    62    65   0.00000  1.0 1.0
   52    48    53    54   0.65450 -1.0 2.0
   52    48    53    55   0.65450 -1.0 2.0
   60    33    37    38   0.22950  1.0 3.0
   60    33   -37    43   1.26750  1.0 1.0
   60    33   -37    43  -0.00950 -1.0 2.0
   60    33   -37    43   0.30600  1.0 3.0
   60    33    37    45  -2.10200  1.0 1.0
   60    33    37    45  -0.31600 -1.0 2.0
   60    33    37    45   0.13050  1.0 3.0
   60    33    39    40   0.22950  1.0 3.0
   60    33    39    41   0.22950  1.0 3.0
   60    33    39    42   0.22950  1.0 3.0
   60    52    62    63  -0.18050  1.0 3.0
   60    52    62    64  -0.18050  1.0 3.0
   60    52    62    65  -0.18050  1.0 3.0
   62    52    60    33   1.00000 -1.0 2.0
   62    52    60    61   2.40850 -1.0 2.0
   53    48    52    60   7.00000 -1.0 2.0
   53    48    52    62   7.00000 -1.0 2.0
   45    37    43    44  -0.11250  1.0 3.0
   45    37    43    47   0.56750  1.0 1.0
   45    37    43    47  -0.07550 -1.0 2.0
   45    37    43    47   0.20000  1.0 3.0
   45    37    43    48  -0.98800  1.0 1.0
   45    37    43    48   0.48800 -1.0 2.0
   45    37    43    48   0.76800  1.0 3.0
   45    49    56    57   0.08050  1.0 3.0
   45    49    56    66  -0.25900  1.0 1.0
   45    49    56    66  -0.47000 -1.0 2.0
   45    49    56    66   0.11750  1.0 3.0
   45    49    56    70  -0.25900  1.0 1.0
   45    49    56    70  -0.47000 -1.0 2.0
   45    49    56    70   0.11750  1.0 3.0
   46    45    49    56   3.00000 -1.0 2.0
   49    56    66    67   0.23400  1.0 3.0
   49    56    66    68   0.23400  1.0 3.0
   49    56    66    69   0.23400  1.0 3.0
   49    56    70    71   0.23400  1.0 3.0
   49    56    70    72   0.23400  1.0 3.0
   49    56    70    73   0.23400  1.0 3.0
   57    56    66    67   0.15000  1.0 3.0
   57    56    66    68   0.15000  1.0 3.0
   57    56    66    69   0.15000  1.0 3.0
   57    56    70    71   0.15000  1.0 3.0
   57    56    70    72   0.15000  1.0 3.0
   57    56    70    73   0.15000  1.0 3.0
   66    56    70    71   0.15000  1.0 3.0
   66    56    70    72   0.15000  1.0 3.0
   66    56    70    73   0.15000  1.0 3.0
   70    56    66    67   0.15000  1.0 3.0
   70    56    66    68   0.15000  1.0 3.0
   70    56    66    69   0.15000  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    43   0.56750  1.0 1.0
   39    33    37    43  -0.07550 -1.0 2.0
   39    33    37    43   0.20000  1.0 3.0
   39    33    37    45  -0.95700  1.0 1.0
   39    33    37    45  -0.18200 -1.0 2.0
   39    33    37    45   0.29450  1.0 3.0
   39    33    60    52   0.25450  1.0 1.0
   39    33    60    52  -0.61700 -1.0 2.0
   39    33    60    52  -0.23550  1.0 3.0
   39    33    60    61   0.00000  1.0 1.0
IPHI
    9     5     7     8  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    34    35  10.50000 -1.0 2.0
   50    77    47    43   4.00000 -1.0 2.0
   58    51    50    47   1.10000 -1.0 2.0
   74    59    58    50   1.10000 -1.0 2.0
   76    75    74    58   1.10000 -1.0 2.0
   77    80    76    74   4.00000 -1.0 2.0
   76    78    77    47   4.00000 -1.0 2.0
   43    53    48    52   1.10000 -1.0 2.0
   62    60    52    48   1.10000 -1.0 2.0
   61    52    60    33   1.00000 -1.0 2.0
   55    48    53    54  10.50000 -1.0 2.0
   37    49    45    46  10.50000 -1.0 2.0
END
