* LIGAND DATABASE FILE (OPLS2005)
*
001      78    81    151    241     435
    1     0 S   NP   _N1_     1    29.67816    98.80398   -16.03286
    2     1 S   H    _HN1     2     1.02781    64.81759  -109.97020
    3     1 S   H    _H1_     3     1.02960    72.12041    11.10110
    4     1 S   H    _H2_     4     1.02836    69.76474   127.71134
    5     1 S   CT   _CA1     5     1.50127   176.80782  -131.95834
    6     5 S   HC   _HA1     6     1.09566   105.28671   -39.79387
    7     5 S   CO3  _C1_     7     1.53995   112.16276  -160.09193
    8     7 S   O2Z  _O11     8     1.26365   115.05554   -46.66327
    9     7 S   O2Z  _O12     9     1.26284   115.00759   132.28663
   10     5 S   CT   _CB1    10     1.53124   107.38467    78.19861
   11    10 S   HC   HB11    11     1.09814   109.85807   -48.99061
   12    10 S   HC   HB12    12     1.09683   110.12895    67.54546
   13    10 S   CT   _CG1    13     1.52877   112.42789  -169.91379
   14    13 S   HC   HG11    14     1.09563   110.46932   -54.79893
   15    13 S   HC   HG12    15     1.09643   109.89485    63.99186
   16    13 S   C    _CD1    16     1.51938   112.64347  -175.26079
   17    16 S   O    _OE1    17     1.22677   123.47822    -5.39717
   18    16 S   N    _N2_    18     1.38428   111.21172   174.24892
   19    18 S   H    _HN2    19     1.01606   118.58563     6.39071
   20    18 S   CT1  _CA2    20     1.45739   124.13832  -178.48070
   21    20 S   HC   _HA2    21     1.09671   109.54876     4.66816
   22    20 S   C    _C2_    22     1.52825   106.52199  -112.34714
   23    22 S   O    _O2_    23     1.22977   122.98904   -26.93940
   24    20 S   CT   _CB2    32     1.53392   111.27023   128.37270
   25    24 S   HC   HB21    33     1.09424   110.02130    44.43909
   26    24 S   HC   HB22    34     1.09532   110.59262   162.50005
   27    22 S   N    _N3_    24     1.38475   112.56698   155.81885
   28    27 S   H    _HN3    25     1.01656   120.39316    -1.98977
   29    24 S   S    _SG2    35     1.83315   111.65378   -79.27297
   30    27 S   CT   _CA3    26     1.45359   122.47105   178.56878
   31    30 S   HC   HA31    27     1.09565   107.77888   -56.71848
   32    30 S   HC   HA32    28     1.09563   107.64148    59.61604
   33    29 S   CT   _C8_    36     1.88481   101.71740   125.55400
   34    30 S   CO3  _C3_    29     1.52889   114.31668  -178.56906
   35    34 S   O2Z  _O31    30     1.26337   116.05383     0.82068
   36    34 S   O2Z  _O32    31     1.26437   114.41344  -179.20009
   37    33 S   CO4  _C9_    37     1.52071   106.43797    57.92008
   38    37 S   O    _O34    38     1.22140   125.93910  -107.41051
   39    33 S   CT   _C10    55     1.55039   108.95305   -75.07275
   40    39 S   HC   _H6_    56     1.09442   109.68471    29.98002
   41    37 S   CD   _C4_    39     1.51914   116.15774    69.33875
   42    39 S   CT   _C16    57     1.53462   115.42105   147.24038
   43    42 S   HC   _H15    58     1.09359   112.32244    57.36346
   44    42 S   HC   _H16    59     1.09381   110.01625   -63.70462
   45    41 S   CT   _C5_    40     1.51520   119.62177    29.68817
   46    45 S   HC   _H4_    41     1.09740   107.02742  -135.81651
   47    42 S   OS   _O36    60     1.43945   108.47619  -179.42768
   48    41 S   NI   _N4_    77     1.29288   117.83818  -150.10103
   49    48 S   H    _H3_    78     1.02561   110.62737   179.80923
   50    45 S   CO4  _C6_    42     1.52014   114.93393   -17.24471
   51    50 S   O    _O33    43     1.22999   121.02294  -154.93393
   52    47 S   CO4  _C17    61     1.35999   116.41180  -171.67916
   53    52 S   O    _O37    62     1.22506   125.50839    -0.45370
   54    45 S   CT   _C18    73     1.52512   109.40162   105.61969
   55    54 S   HC   _H19    74     1.09603   111.27744   -60.64802
   56    54 S   HC   _H20    75     1.09534   111.09317   179.44680
   57    54 S   HC   _H21    76     1.09519   111.16514    59.14365
   58    33 S   CT1  _C7_    44     1.53196   112.89231   174.09326
   59    58 S   HC   _H5_    45     1.09892   110.31785  -170.30752
   60    52 S   N    _N7_    63     1.36806   110.08204   179.65679
   61    60 S   H    _H17    64     1.01269   121.33976  -179.88465
   62    60 S   H    _H18    65     1.01761   120.86987     0.22381
   63    58 S   NTH0 _N5_    46     1.46283   104.05212    70.34465
   64    63 S   CT   _C12    47     1.47708   113.87339   159.10041
   65    64 S   HC   _H9_    48     1.09536   108.47415   134.78993
   66    64 S   HC   _H10    49     1.09583   113.47696    15.49723
   67    64 S   C3T  _C13    50     1.49185   106.48967  -107.56524
   68    67 S   HC   _H7_    51     1.07851   116.03253  -142.76823
   69    67 S   C3T  _C14    52     1.48420   109.11257    -2.82494
   70    69 S   HC   _H8_    53     1.08046   120.09581  -140.65664
   71    63 S   CO   _C11    54     1.49754   105.85833    39.07191
   72    67 S   NTH  _N6_    71     1.44636   120.94721    62.99749
   73    72 S   H    _H11    72     1.01645   110.69536     9.03777
   74    71 S   OS   _O35    66     1.44537   112.79430  -130.86932
   75    74 S   CT   _C15    67     1.42002   116.79905   -50.46395
   76    75 S   HC   _H12    68     1.09314   108.00719  -177.89829
   77    75 S   HC   _H13    69     1.09330   111.06794    64.41129
   78    75 S   HC   _H14    70     1.09292   111.49320   -59.45385
  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
  20   2   1   1  15   5  19   9  11  11   4   3  12   8   6   3
   1  10   4   4   3   4   2   1   1   9   3   2   1   1  11  10
   6   5   7   5   6   4   7   2   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    58    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    50    58    59    63    71    39    40    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    45    50    51    58    59    63    64    69    71    39    40    42    43    44    47    74    48  
   35    36  
   36  
    0  
   38    41    45    46    50    58    59    63    71    39    40    42    54    48    49  
   41    45    58    39    48  
   40    42    43    44    47    52    74    75    72    41    50    58    59    63    64    67    69    70    71  
   42    43    44    47    74    58    63    69    71  
   45    46    50    51    58    54    55    56    57    48    49  
   43    44    47    52    53    60    74    58    63    69    71  
   44    47    52    71  
   47    52    71  
   46    50    51    58    59    63    54    55    56    57    48    49  
   50    51    58    54    55    56    57    48  
   52    53    60    61    62    71  
   49    50    54  
    0  
   51    58    59    63    64    71    54    55    56    57  
   58    59    63    54  
   53    60    61    62  
   60    61    62  
   55    56    57    58  
   56    57  
   57  
    0  
   59    63    64    65    66    67    69    71    74  
   63    64    71  
   61    62  
   62  
    0  
   64    65    66    67    68    69    70    71    74    75    72  
   65    66    67    68    69    70    71    74    72    73  
   66    67    68    69    71    72  
   67    68    69    71    72  
   68    69    70    71    74    72    73  
   69    70    71    72    73  
   70    71    74    75    72    73  
   71    74    72    73  
   74    75    76    77    78    72    73  
   73    74  
    0  
   75    76    77    78  
   76    77    78  
   77    78  
   78  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.7500   0.1050   0.353600   2.0020   1.7750   0.023028004  -0.852763146
   42   3.5000   0.0660   0.190000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   44   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   45   3.5000   0.0660  -0.023900   1.9750   1.7500   0.005000000  -0.741685710
   46   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   48   3.2800   0.1700  -0.672400   1.8540   1.6400   0.005000000   0.000000000
   49   0.5000   0.0300   0.282700   0.9960   0.8600   0.030040813  -0.651083722
   50   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   51   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   52   3.7500   0.1050   0.632500   1.9250   1.7000   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.497000   1.8100   1.6000   0.001000000  -1.480495490
   54   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   59   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.2500   0.1700  -0.883900   1.8100   1.6000   0.054801302  -1.445846770
   61   0.5000   0.0300   0.414200   1.5900   1.4000   0.030040813  -0.651083722
   62   0.5000   0.0300   0.414200   1.5900   1.4000   0.030040813  -0.651083722
   63   3.3000   0.1700  -0.455000   1.9050   1.6860   0.051222218  -2.220205820
   64   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.322500   1.9750   1.7500   0.005000000  -0.741685710
   72   3.3000   0.1700  -0.625000   2.1120   1.8750   0.051222218  -2.220205820
   73   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   74   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   75   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
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    58   268.000  1.529
   33    39   268.000  1.529
   37    38   570.000  1.229
   37    41   275.000  1.494
   41    45   270.000  1.508
   41    48   500.000  1.261
   45    46   340.000  1.090
   45    50   317.000  1.522
   45    54   268.000  1.529
   50    51   570.000  1.229
   50    58   255.000  1.522
   58    59   340.000  1.090
   58    63   310.000  1.447
   63    64   310.000  1.447
   63    71   310.000  1.447
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   275.000  1.510
   67    68   340.000  1.088
   67    69   260.000  1.509
   67    72   315.000  1.448
   69    70   340.000  1.088
   69    71   275.000  1.510
   69    72   315.000  1.448
   71    39   250.000  1.527
   71    74   320.000  1.380
   39    40   340.000  1.090
   39    42   268.000  1.529
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    47   320.000  1.410
   47    52   214.000  1.327
   52    53   570.000  1.229
   52    60   435.000  1.380
   60    61   434.000  1.010
   60    62   434.000  1.010
   74    75   320.000  1.410
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   72    73   500.000  1.015
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   340.000  1.090
   48    49   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    58    75.00000  108.68000
   29    33    39    75.00000  111.63000
   33    37    38    80.00000  120.40000
   33    37    41    60.00000  115.38000
   33    58    50    70.00000  110.61500
   33    58    59    37.50000  110.70000
   33    58    63    75.00000  113.73300
   33    39    71    75.00000  109.43000
   33    39    40    37.50000  110.70000
   33    39    42    58.35000  112.70000
   37    41    45    60.00000  116.68000
   37    41    48    60.00000  126.98800
   41    37    38    75.00000  122.07900
   41    45    46    45.00000  109.49600
   41    45    50    70.00000  109.29000
   41    45    54    70.00000  111.76100
   41    48    49    35.00000  113.00000
   45    50    51    80.00000  120.40000
   45    50    58    65.00000  117.09000
   45    54    55    37.50000  110.70000
   45    54    56    37.50000  110.70000
   45    54    57    37.50000  110.70000
   50    45    46    35.00000  109.50000
   50    58    59    45.00000  110.09800
   50    58    63    75.00000  112.91400
   58    33    37    63.00000  111.10000
   58    50    51    75.00000  123.42600
   58    63    64    80.00000  110.40700
   58    63    71    80.00000  110.40700
   63    58    59    50.00000  110.15500
   63    64    65    50.00000  110.15500
   63    64    66    50.00000  110.15500
   63    64    67    75.00000  113.73300
   63    71    69    75.00000  113.73300
   63    71    39    75.00000  113.73300
   63    71    74   100.00000  112.06800
   64    67    68    40.00000  115.04500
   64    67    69    60.00000  120.94000
   64    67    72    80.00000  111.29100
   66    64    65    33.00000  107.80000
   67    64    65    45.00000  109.38400
   67    64    66    45.00000  109.38400
   67    69    70    37.50000  117.20000
   67    69    71    60.00000  120.94000
   67    69    72    30.00000   60.00000
   67    72    69    10.00000   60.00000
   67    72    73    50.00000  109.23200
   69    67    68    37.50000  117.20000
   69    71    39    65.00000  112.71400
   69    71    74    90.00000  108.56700
   69    72    73    50.00000  109.23200
   71    63    64    80.00000  110.40700
   71    69    70    40.00000  115.04500
   71    39    40    45.00000  108.72000
   71    39    42    75.00000  109.43000
   71    74    75    60.00000  109.50000
   39    33    37    63.00000  111.10000
   39    33    58    58.35000  112.70000
   39    42    43    37.50000  110.70000
   39    42    44    37.50000  110.70000
   39    42    47    50.00000  109.50000
   42    39    40    37.50000  110.70000
   42    47    52    83.00000  116.90000
   44    42    43    33.00000  107.80000
   47    42    43    35.00000  109.50000
   47    42    44    35.00000  109.50000
   47    52    53    83.00000  123.40000
   47    52    60   110.00000  108.75700
   52    60    61    50.00000  116.34900
   52    60    62    50.00000  116.34900
   60    52    53    85.00000  125.96000
   62    60    61    35.00000  120.00000
   74    71    39    90.00000  108.56700
   74    75    76    35.00000  109.50000
   74    75    77    35.00000  109.50000
   74    75    78    35.00000  109.50000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   72    67    68    50.00000  110.59500
   72    67    69    30.00000   60.00000
   72    69    70    50.00000  110.59500
   72    69    71    80.00000  104.84000
   54    45    46    37.50000  110.70000
   54    45    50    63.00000  111.10000
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    33.00000  107.80000
   48    41    45    65.00000  122.10100
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    58   0.01700  1.0 1.0
   24    29    33    58  -0.23550 -1.0 2.0
   24    29    33    58   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   0.30150 -1.0 2.0
   29    33    37    41   0.65300  1.0 1.0
   29    33    37    41  -0.03850 -1.0 2.0
   29    33    37    41   0.33900  1.0 3.0
   29    33    58    50  -2.17200  1.0 1.0
   29    33    58    50  -0.85700 -1.0 2.0
   29    33    58    59   0.15000  1.0 3.0
   29    33    58    63   0.56750  1.0 1.0
   29    33    58    63  -0.07550 -1.0 2.0
   29    33    58    63   0.20000  1.0 3.0
   29    33    39    71   0.44750  1.0 1.0
   29    33    39    71  -0.17800 -1.0 2.0
   29    33    39    71   0.20200  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    42   0.44750  1.0 1.0
   29    33    39    42  -0.17800 -1.0 2.0
   29    33    39    42   0.20200  1.0 3.0
   33    37    41    45   0.25700  1.0 1.0
   33    37    41    45   0.66200 -1.0 2.0
   33    37    41    45   0.04450  1.0 3.0
   33    37    41    48   1.50000 -1.0 2.0
   33    58    63    64   1.99000  1.0 1.0
   33    58    63    64   0.18800 -1.0 2.0
   33    58    63    64   0.81350  1.0 3.0
   33    58   -63    71   1.99000  1.0 1.0
   33    58   -63    71   0.18800 -1.0 2.0
   33    58   -63    71   0.81350  1.0 3.0
   33    39    42    43   0.15000  1.0 3.0
   33    39    42    44   0.15000  1.0 3.0
   33    39    42    47   0.62750  1.0 1.0
   33    39    42    47  -0.30950 -1.0 2.0
   33    39    42    47   0.27300  1.0 3.0
   37    33    58    50  -0.84850  1.0 1.0
   37    33    58    50  -0.22800 -1.0 2.0
   37    33    58    50   0.29250  1.0 3.0
   37    33    58    59  -0.03800  1.0 3.0
   37    33    58    63  -3.56550  1.0 1.0
   37    33    58    63  -0.67500 -1.0 2.0
   37    33    58    63   1.11300  1.0 3.0
   37    33    39    71  -0.95700  1.0 1.0
   37    33    39    71  -0.18200 -1.0 2.0
   37    33    39    71   0.29450  1.0 3.0
   37    33    39    40  -0.11250  1.0 3.0
   37    33    39    42  -0.95700  1.0 1.0
   37    33    39    42  -0.18200 -1.0 2.0
   37    33    39    42   0.29450  1.0 3.0
   37    41    45    46   0.00000  1.0 1.0
   37    41   -45    50   0.00000  1.0 1.0
   37    41    45    54   0.00000  1.0 1.0
   37    41    48    49   6.00000 -1.0 2.0
   38    37    41    45   1.00000 -1.0 2.0
   38    37    41    48   1.00000 -1.0 2.0
   41    45    50    51   0.30150 -1.0 2.0
   41    45    50    58   0.65300  1.0 1.0
   41    45    50    58  -0.03850 -1.0 2.0
   41    45    50    58   0.33900  1.0 3.0
   41    45    54    55   0.15000  1.0 3.0
   41    45    54    56   0.15000  1.0 3.0
   41    45    54    57   0.15000  1.0 3.0
   45    41    48    49   6.00000 -1.0 2.0
   45    50   -58    33   0.60050  1.0 1.0
   45    50   -58    33   0.05600 -1.0 2.0
   45    50   -58    33   0.26150  1.0 3.0
   45    50    58    59   0.00000  1.0 1.0
   45    50    58    63  -0.05600  1.0 1.0
   45    50    58    63   0.24350 -1.0 2.0
   45    50    58    63   1.01150  1.0 3.0
   46    45    50    51   0.00000  1.0 1.0
   46    45    50    58   0.00000  1.0 1.0
   46    45    54    55   0.15000  1.0 3.0
   46    45    54    56   0.15000  1.0 3.0
   46    45    54    57   0.15000  1.0 3.0
   50    45    54    55  -0.11250  1.0 3.0
   50    45    54    56  -0.11250  1.0 3.0
   50    45    54    57  -0.11250  1.0 3.0
   50    58    63    64  -1.76800  1.0 1.0
   50    58    63    64   1.02600 -1.0 2.0
   50    58    63    64   0.19700  1.0 3.0
   50    58    63    71  -1.76800  1.0 1.0
   50    58    63    71   1.02600 -1.0 2.0
   50    58    63    71   0.19700  1.0 3.0
   51    50    58    33   0.00000  1.0 1.0
   51    50    58    59   0.00000  1.0 1.0
   51    50    58    63   0.30150 -1.0 2.0
   58    33    37    38   0.30150 -1.0 2.0
   58    33   -37    41   0.65300  1.0 1.0
   58    33   -37    41  -0.03850 -1.0 2.0
   58    33   -37    41   0.33900  1.0 3.0
   58    33   -39    71   3.97050  1.0 1.0
   58    33    39    40   0.15000  1.0 3.0
   58    33    39    42   0.56750  1.0 1.0
   58    33    39    42  -0.07550 -1.0 2.0
   58    33    39    42   0.20000  1.0 3.0
   58    63    64    65   0.28000  1.0 3.0
   58    63    64    66   0.28000  1.0 3.0
   58    63    64    67   1.99000  1.0 1.0
   58    63    64    67   0.18800 -1.0 2.0
   58    63    64    67   0.81350  1.0 3.0
   58    63    71    69   1.99000  1.0 1.0
   58    63    71    69   0.18800 -1.0 2.0
   58    63    71    69   0.81350  1.0 3.0
   58    63   -71    39   1.99000  1.0 1.0
   58    63   -71    39   0.18800 -1.0 2.0
   58    63   -71    39   0.81350  1.0 3.0
   58    63    71    74   1.00600  1.0 1.0
   58    63    71    74  -1.41450 -1.0 2.0
   58    63    71    74   0.25150  1.0 3.0
   59    58    63    64   0.28000  1.0 3.0
   59    58    63    71   0.10550  1.0 3.0
   63    64    67    68   0.15000  1.0 3.0
   63    64   -67    69   1.53400  1.0 1.0
   63    64   -67    69  -0.09950 -1.0 2.0
   63    64   -67    69   0.05700  1.0 3.0
   63    64    67    72   2.32150  1.0 1.0
   63    71   -39    33   1.53400  1.0 1.0
   63    71   -39    33  -0.09950 -1.0 2.0
   63    71   -39    33   0.05700  1.0 3.0
   63    71    39    40   0.15000  1.0 3.0
   63    71    39    42   1.53400  1.0 1.0
   63    71    39    42  -0.09950 -1.0 2.0
   63    71    39    42   0.05700  1.0 3.0
   63    71    74    75  -1.02450  1.0 1.0
   63    71    74    75  -0.46500 -1.0 2.0
   63    71    74    75   0.47400  1.0 3.0
   64    63   -71    69   1.99000  1.0 1.0
   64    63   -71    69   0.18800 -1.0 2.0
   64    63   -71    69   0.81350  1.0 3.0
   64    63    71    39   1.99000  1.0 1.0
   64    63    71    39   0.18800 -1.0 2.0
   64    63    71    39   0.81350  1.0 3.0
   64    63    71    74   1.00600  1.0 1.0
   64    63    71    74  -1.41450 -1.0 2.0
   64    63    71    74   0.25150  1.0 3.0
   64    67    69    70   0.15000  1.0 3.0
   64    67   -69    71   3.97050  1.0 1.0
   64    67   -69    72   1.53400  1.0 1.0
   64    67   -69    72  -0.09950 -1.0 2.0
   64    67   -69    72   0.05700  1.0 3.0
   64    67   -72    69  -0.35450  1.0 1.0
   64    67   -72    69   0.44050 -1.0 2.0
   64    67   -72    69   0.77100  1.0 3.0
   64    67    72    73   0.03200  1.0 1.0
   64    67    72    73   0.33800 -1.0 2.0
   65    64    67    68   0.15000  1.0 3.0
   65    64    67    69   0.15000  1.0 3.0
   65    64    67    72   0.15000  1.0 3.0
   66    64    67    68   0.15000  1.0 3.0
   66    64    67    69   0.15000  1.0 3.0
   66    64    67    72   0.15000  1.0 3.0
   67    69   -71    63   1.53400  1.0 1.0
   67    69   -71    63  -0.09950 -1.0 2.0
   67    69   -71    63   0.05700  1.0 3.0
   67    69    71    39   0.07850  1.0 1.0
   67    69    71    39  -0.03950 -1.0 2.0
   67    69    71    39   0.67350  1.0 3.0
   67    69    71    74  -0.26800  1.0 1.0
   67    69    71    74   0.69150 -1.0 2.0
   67    69    71    74  -0.48750  1.0 3.0
   67    69   -72    73   0.03200  1.0 1.0
   67    69   -72    73   0.33800 -1.0 2.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    71   0.15000  1.0 3.0
   68    67   -69    72   0.15000  1.0 3.0
   68    67   -72    69   0.28000  1.0 3.0
   68    67    72    73   0.20000  1.0 3.0
   69    67   -72    73   0.03200  1.0 1.0
   69    67   -72    73   0.33800 -1.0 2.0
   69    71    39    33   0.47050  1.0 1.0
   69    71    39    33   0.03900 -1.0 2.0
   69    71    39    33   0.20100  1.0 3.0
   69    71    39    40   0.15000  1.0 3.0
   69    71    39    42   0.47050  1.0 1.0
   69    71    39    42   0.03900 -1.0 2.0
   69    71    39    42   0.20100  1.0 3.0
   69    71    74    75   0.06250  1.0 1.0
   69    71    74    75  -0.01100 -1.0 2.0
   69    71    74    75   0.28050  1.0 3.0
   70    69    71    63   0.15000  1.0 3.0
   70    69    71    39   0.15000  1.0 3.0
   70    69    71    74   0.23400  1.0 3.0
   70    69   -72    67   0.28000  1.0 3.0
   70    69    72    73   0.20000  1.0 3.0
   71    63    64    65   0.10550  1.0 3.0
   71    63    64    66   0.10550  1.0 3.0
   71    63   -64    67   1.99000  1.0 1.0
   71    63   -64    67   0.18800 -1.0 2.0
   71    63   -64    67   0.81350  1.0 3.0
   71    69   -72    67  -0.35450  1.0 1.0
   71    69   -72    67   0.44050 -1.0 2.0
   71    69   -72    67   0.77100  1.0 3.0
   71    69    72    73   0.03200  1.0 1.0
   71    69    72    73   0.33800 -1.0 2.0
   71    39    42    43   0.15000  1.0 3.0
   71    39    42    44   0.15000  1.0 3.0
   71    39    42    47   0.62750  1.0 1.0
   71    39    42    47  -0.30950 -1.0 2.0
   71    39    42    47   0.27300  1.0 3.0
   71    74    75    76   0.37050  1.0 3.0
   71    74    75    77   0.37050  1.0 3.0
   71    74    75    78   0.37050  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    41   0.65300  1.0 1.0
   39    33    37    41  -0.03850 -1.0 2.0
   39    33    37    41   0.33900  1.0 3.0
   39    33    58    50  -0.84850  1.0 1.0
   39    33    58    50  -0.22800 -1.0 2.0
   39    33    58    50   0.29250  1.0 3.0
   39    33    58    59   0.15000  1.0 3.0
   39    33   -58    63   1.53400  1.0 1.0
   39    33   -58    63  -0.09950 -1.0 2.0
   39    33   -58    63   0.05700  1.0 3.0
   39    71    74    75   0.06250  1.0 1.0
   39    71    74    75  -0.01100 -1.0 2.0
   39    71    74    75   0.28050  1.0 3.0
   39    42    47    52  -0.25900  1.0 1.0
   39    42    47    52  -0.47000 -1.0 2.0
   39    42    47    52   0.11750  1.0 3.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    44   0.15000  1.0 3.0
   40    39    42    47   0.23400  1.0 3.0
   42    47    52    53   3.00000 -1.0 2.0
   42    47    52    60  -0.80800  1.0 1.0
   42    47    52    60   2.06850 -1.0 2.0
   43    42    47    52   0.08050  1.0 3.0
   44    42    47    52   0.08050  1.0 3.0
   47    52    60    61   2.56700 -1.0 2.0
   47    52    60    62   2.56700 -1.0 2.0
   53    52    60    61   2.45000 -1.0 2.0
   53    52    60    62   2.45000 -1.0 2.0
   74    71    39    33   0.62750  1.0 1.0
   74    71    39    33  -0.30950 -1.0 2.0
   74    71    39    33   0.27300  1.0 3.0
   74    71    39    40   0.23400  1.0 3.0
   74    71    39    42   0.62750  1.0 1.0
   74    71    39    42  -0.30950 -1.0 2.0
   74    71    39    42   0.27300  1.0 3.0
   72    67   -69    70   0.15000  1.0 3.0
   72    67   -69    71   1.53400  1.0 1.0
   72    67   -69    71  -0.09950 -1.0 2.0
   72    67   -69    71   0.05700  1.0 3.0
   72    69   -71    63   2.32150  1.0 1.0
   72    69    71    39   1.53400  1.0 1.0
   72    69    71    39  -0.09950 -1.0 2.0
   72    69    71    39   0.05700  1.0 3.0
   72    69    71    74   2.01850  1.0 1.0
   72    69    71    74  -0.32950 -1.0 2.0
   72    69    71    74  -0.50350  1.0 3.0
   54    45    50    51   0.30150 -1.0 2.0
   54    45    50    58   0.60050  1.0 1.0
   54    45    50    58   0.05600 -1.0 2.0
   54    45    50    58   0.26150  1.0 3.0
   48    41    45    46   0.00000  1.0 1.0
   48    41    45    50   0.00000  1.0 1.0
   48    41    45    54   0.00000  1.0 1.0
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    38  10.50000 -1.0 2.0
   37    45    41    48  10.50000 -1.0 2.0
   45    58    50    51  10.50000 -1.0 2.0
   47    60    52    53  10.50000 -1.0 2.0
   62    52    60    61   1.00000 -1.0 2.0
END
