* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    157    244     454
    1     0 S   NP   _N1_     1    29.99688   100.44471   -24.43772
    2     1 S   H    _HN1     2     1.02941    44.45036    -3.07562
    3     1 S   H    _H1_     3     1.02825    62.73310   172.34058
    4     1 S   H    _H2_     4     1.02794   118.24390   -91.03321
    5     1 S   CT   _CA1     5     1.50065   128.64991    76.74037
    6     5 S   HC   _HA1     6     1.09558   105.13852   130.16564
    7     5 S   CO3  _C1_     7     1.53762   112.73165    10.02670
    8     7 S   O2Z  _O11     8     1.26367   115.00371   -39.05493
    9     7 S   O2Z  _O12     9     1.26255   114.96914   140.22093
   10     5 S   CT   _CB1    10     1.53103   107.47049  -111.88127
   11    10 S   HC   HB11    11     1.09828   109.27288   -50.37106
   12    10 S   HC   HB12    12     1.09799   110.57089    66.33239
   13    10 S   CT   _CG1    13     1.52873   112.40056  -171.31895
   14    13 S   HC   HG11    14     1.09578   110.73448   -69.45195
   15    13 S   HC   HG12    15     1.09714   109.50903    49.58522
   16    13 S   C    _CD1    16     1.51804   112.44936   170.03431
   17    16 S   O    _OE1    17     1.22676   123.57308    12.76545
   18    16 S   N    _N2_    18     1.38554   111.28291  -166.90058
   19    18 S   H    _HN2    19     1.01381   118.86708    -1.50999
   20    18 S   CT1  _CA2    20     1.45991   123.67769   174.77243
   21    20 S   HC   _HA2    21     1.09728   108.54090    29.89473
   22    20 S   C    _C2_    22     1.53697   110.82853   -86.55685
   23    22 S   O    _O2_    23     1.23138   121.02502   174.40129
   24    20 S   CT   _CB2    32     1.53348   111.03470   152.34705
   25    24 S   HC   HB21    33     1.09560   110.03352    55.05802
   26    24 S   HC   HB22    34     1.09525   110.60901   173.91324
   27    22 S   N    _N3_    24     1.37985   114.95585    -7.62921
   28    27 S   H    _HN3    25     1.01529   119.29893     0.53595
   29    24 S   S    _SG2    35     1.82614   111.15646   -66.40795
   30    27 S   CT   _CA3    26     1.45252   123.82022   179.12643
   31    30 S   HC   HA31    27     1.09533   108.49824   -43.00699
   32    30 S   HC   HA32    28     1.09532   107.19372    73.69697
   33    29 S   CT   _C16    36     1.83364    99.24872   167.11887
   34    33 S   HC   _H3_    37     1.09466   109.93601    32.66115
   35    30 S   CO3  _C3_    29     1.53072   113.74213  -165.08854
   36    35 S   O2Z  _O31    30     1.26417   116.04499     5.75381
   37    35 S   O2Z  _O32    31     1.26406   114.46037  -174.07460
   38    33 S   CM   _C6_    38     1.49386   109.32917   156.35544
   39    38 S   CMA  _C7_    39     1.35050   111.48191   103.19314
   40    39 S   OM   _O20    40     1.26242   128.22027  -179.35260
   41    38 S   CT   _C20    78     1.49539   120.18870   -78.01602
   42    41 S   HC   _H39    79     1.09484   110.06138   -56.50091
   43    41 S   HC   _H40    80     1.09430   112.48039  -176.32432
   44    41 S   HC   _H41    81     1.09425   110.75076    63.29688
   45    39 S   OS   _O22    41     1.42504   109.30003    -0.46604
   46    33 S   CO   _C18    42     1.53033   115.04926   -93.53188
   47    46 S   HC   _H38    43     1.10186   108.87207   156.99555
   48    46 S   OS   _O24    44     1.43003   112.17944    36.71124
   49    48 S   CM   _C10    45     1.37005   113.49620   176.83560
   50    49 S   HC   _H26    46     1.08168   115.15019    -1.29135
   51    49 S   CM   _C8_    47     1.33472   121.99955   178.69629
   52    51 S   CO4  _C9_    48     1.47372   122.57118  -179.55943
   53    52 S   O    _O21    49     1.21779   126.75686    -6.98474
   54    52 S   OS   _O23    50     1.36337   107.55109   174.04102
   55    54 S   CT   _C15    51     1.43363   111.19278    -6.60723
   56    55 S   HC   _H35    52     1.09474   109.53911  -106.54133
   57    55 S   CM   _C5_    53     1.49790   111.05697   128.47749
   58    57 S   CM   _C4_    54     1.34059   111.11036  -105.92186
   59    58 S   CT   _C11    55     1.49001   125.04556  -179.68225
   60    59 S   HC   _H27    56     1.09458   110.34133   136.15380
   61    59 S   HC   _H28    57     1.09656   108.68827  -106.67880
   62    58 S   CT   _C12    73     1.49180   112.68908     0.85295
   63    62 S   HC   _H29    74     1.09565   110.69687   111.17242
   64    62 S   HC   _H30    75     1.09446   111.12699  -128.41570
   65    59 S   CT   _C13    58     1.53068   111.85590    14.48521
   66    65 S   HC   _H31    59     1.09662   109.67344    79.87422
   67    65 S   HC   _H32    60     1.09616   109.40385  -163.69646
   68    51 S   CT   _C17    76     1.48157   128.07787    -0.42887
   69    68 S   HC   _H37    77     1.09490   112.15649   -47.62882
   70    65 S   CT   _C14    61     1.53224   111.58289   -41.95717
   71    70 S   HC   _H33    62     1.09729   109.28854  -178.51496
   72    70 S   HC   _H34    63     1.09905   108.00125   -63.39334
   73    57 S   CT   _C19    64     1.51246   124.79890    75.07752
   74    73 S   CT   _C21    65     1.54102   108.84885    73.17783
   75    74 S   HC   _H42    66     1.09603   111.07675   176.14192
   76    74 S   HC   _H43    67     1.09567   111.92087    55.82710
   77    74 S   HC   _H44    68     1.09603   111.44194   -64.34199
   78    73 S   CT   _C22    69     1.53895   111.83417   -46.79417
   79    78 S   HC   _H45    70     1.09628   110.95249  -176.28369
   80    78 S   HC   _H46    71     1.09591   111.72883    64.16568
   81    78 S   HC   _H47    72     1.09620   111.39165   -56.43756
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  13   7   2   1   1  10   9   3   5   2   1   1   4   5   2   5
   9   3  12   8   3   8  13   6  22  15  13   6   5   6   3   2
   8   5   4   2   1  11   4   3   8   7   3   2   1   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    46    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    45    46    47    48    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    45    46    47    48    49    41    42    43    44  
   38    39    45    46    47    48    41  
   36    37  
   37  
    0  
   39    40    45    46    47    48    41    42    43    44  
   40    45    46    47    48    41    42    43    44  
   45    46    41  
   42    43    44    45    46  
   43    44  
   44  
    0  
   46    47    48    49  
   47    48    49    50    51  
   48    49  
   49    50    51    52    68  
   50    51    52    53    54    55    62    68    69  
   51    52    68  
   52    53    54    55    56    57    58    62    63    64    68    69  
   53    54    55    56    57    62    68    69  
   54    55    68  
   55    56    57    58    73    62    68    69  
   56    57    58    59    70    73    74    78    62    63    64    68    69  
   57    58    73    62    68    69  
   58    59    60    61    65    70    71    72    73    74    75    76    77    78    79    80    81    62    63    64    68    69  
   59    60    61    65    66    67    70    73    74    78    62    63    64    68    69  
   60    61    65    66    67    70    71    72    73    62    63    64    68  
   61    65    66    67    70    62  
   65    66    67    70    62  
   63    64    68    69    65    73  
   64    68    69  
   68    69  
   66    67    70    71    72    73    74    78  
   67    70    71    72    73  
   70    71    72    73  
   69    73  
    0  
   71    72    73    74    75    76    77    78    79    80    81  
   72    73    74    78  
   73    74    78  
   74    75    76    77    78    79    80    81  
   75    76    77    78    79    80    81  
   76    77    78  
   77    78  
   78  
   79    80    81  
   80    81  
   81  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   40   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   41   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5500   0.0760  -0.030000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   52   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660  -0.120000   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    46   250.000  1.527
   38    39   465.000  1.376
   38    41   317.000  1.510
   39    40   745.000  1.250
   39    45   440.000  1.360
   45    46   320.000  1.380
   46    47   340.000  1.090
   46    48   320.000  1.380
   48    49   440.000  1.360
   49    50   340.000  1.080
   49    51   549.000  1.340
   51    52   320.000  1.462
   51    68   317.000  1.510
   52    53   570.000  1.229
   52    54   214.000  1.327
   54    55   320.000  1.410
   55    56   340.000  1.090
   55    57   317.000  1.510
   55    68   268.000  1.529
   57    58   549.000  1.340
   57    73   317.000  1.510
   58    59   317.000  1.510
   58    62   317.000  1.510
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    65   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    70   268.000  1.529
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   268.000  1.529
   73    74   268.000  1.529
   73    78   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    68   268.000  1.529
   68    69   340.000  1.090
   41    42   340.000  1.090
   41    43   340.000  1.090
   41    44   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    46    75.00000  111.63000
   33    38    39    70.00000  124.00000
   33    38    41    65.00000  117.92700
   33    46    45    90.00000  108.56700
   33    46    47    45.00000  112.01100
   33    46    48    90.00000  108.56700
   38    33    34    35.00000  109.50000
   38    39    40    65.00000  137.10300
   38    39    45    80.00000  120.01400
   38    41    42    35.00000  109.50000
   38    41    43    35.00000  109.50000
   38    41    44    35.00000  109.50000
   39    45    46    85.00000  113.97000
   45    39    40    65.00000  121.00000
   45    46    47    35.00000  109.50000
   45    46    48    92.60000  111.55000
   46    33    34    45.00000  108.72000
   46    33    38    70.00000  112.02700
   46    48    49    85.00000  113.97000
   48    46    47    35.00000  109.50000
   48    49    50    55.00000  109.52600
   48    49    51    80.00000  120.01400
   49    51    52    65.00000  118.96000
   49    51    68    70.00000  124.00000
   51    49    50    35.00000  120.00000
   51    52    53    80.00000  123.72100
   51    52    54    90.00000  111.29400
   51    68    55    70.00000  112.02700
   51    68    62    70.00000  112.02700
   51    68    69    35.00000  109.50000
   52    54    55    83.00000  116.90000
   54    52    53    83.00000  123.40000
   54    55    56    35.00000  109.50000
   54    55    57    85.00000  110.90400
   54    55    68    50.00000  109.50000
   55    57    58    70.00000  124.00000
   55    57    73    65.00000  117.92700
   55    68    62    58.35000  112.70000
   55    68    69    37.50000  110.70000
   57    55    56    35.00000  109.50000
   57    58    59    70.00000  124.00000
   57    58    62    70.00000  124.00000
   57    73    70    70.00000  112.02700
   57    73    74    70.00000  112.02700
   57    73    78    70.00000  112.02700
   58    59    60    35.00000  109.50000
   58    59    61    35.00000  109.50000
   58    59    65    70.00000  112.02700
   58    62    63    35.00000  109.50000
   58    62    64    35.00000  109.50000
   58    62    68    70.00000  112.02700
   59    65    66    37.50000  110.70000
   59    65    67    37.50000  110.70000
   59    65    70    58.35000  112.70000
   61    59    60    33.00000  107.80000
   65    59    60    37.50000  110.70000
   65    59    61    37.50000  110.70000
   65    70    71    37.50000  110.70000
   65    70    72    37.50000  110.70000
   65    70    73    58.35000  112.70000
   67    65    66    33.00000  107.80000
   70    65    66    37.50000  110.70000
   70    65    67    37.50000  110.70000
   70    73    74    58.35000  112.70000
   70    73    78    58.35000  112.70000
   72    70    71    33.00000  107.80000
   73    57    58    70.00000  124.00000
   73    70    71    37.50000  110.70000
   73    70    72    37.50000  110.70000
   73    74    75    37.50000  110.70000
   73    74    76    37.50000  110.70000
   73    74    77    37.50000  110.70000
   73    78    79    37.50000  110.70000
   73    78    80    37.50000  110.70000
   73    78    81    37.50000  110.70000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   78    73    74    58.35000  112.70000
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   62    58    59    65.00000  117.92700
   62    68    69    37.50000  110.70000
   64    62    63    33.00000  107.80000
   68    51    52    65.00000  116.34900
   68    55    56    37.50000  110.70000
   68    55    57    70.00000  112.02700
   68    62    63    37.50000  110.70000
   68    62    64    37.50000  110.70000
   41    38    39    70.00000  124.00000
   43    41    42    33.00000  107.80000
   44    41    42    33.00000  107.80000
   44    41    43    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    46   0.01700  1.0 1.0
   24    29    33    46  -0.23550 -1.0 2.0
   24    29    33    46   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.42700  1.0 1.0
   29    33    38    39  -0.70350 -1.0 2.0
   29    33    38    39  -0.43150  1.0 3.0
   29    33    38    41   0.30250  1.0 1.0
   29    33    38    41  -0.14950 -1.0 2.0
   29    33    38    41   0.36900  1.0 3.0
   29    33    46    45   0.56750  1.0 1.0
   29    33    46    45  -0.07550 -1.0 2.0
   29    33    46    45   0.20000  1.0 3.0
   29    33    46    47   0.15000  1.0 3.0
   29    33    46    48   0.56750  1.0 1.0
   29    33    46    48  -0.07550 -1.0 2.0
   29    33    46    48   0.20000  1.0 3.0
   33    38    39    40   7.00000 -1.0 2.0
   33    38   -39    45   7.00000 -1.0 2.0
   33    38    41    42   0.34800  1.0 3.0
   33    38    41    43   0.34800  1.0 3.0
   33    38    41    44   0.34800  1.0 3.0
   33    46    48    49  -0.46850  1.0 1.0
   33    46    48    49   0.09300 -1.0 2.0
   33    46    48    49  -0.12850  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    41   0.34800  1.0 3.0
   34    33    46    45   0.23400  1.0 3.0
   34    33    46    47   0.15000  1.0 3.0
   34    33    46    48   0.23400  1.0 3.0
   38    33   -46    45   0.61850  1.0 1.0
   38    33   -46    45  -0.22750 -1.0 2.0
   38    33   -46    45   0.15300  1.0 3.0
   38    33    46    47   0.15000  1.0 3.0
   38    33    46    48   0.61850  1.0 1.0
   38    33    46    48  -0.22750 -1.0 2.0
   38    33    46    48   0.15300  1.0 3.0
   38    39   -45    46  -2.26850  1.0 1.0
   38    39   -45    46   3.39050 -1.0 2.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   39    38    41    44   0.00000  1.0 1.0
   39    45   -46    33  -0.46850  1.0 1.0
   39    45   -46    33   0.09300 -1.0 2.0
   39    45   -46    33  -0.12850  1.0 3.0
   39    45    46    47   0.08050  1.0 3.0
   39    45    46    48  -0.48150  1.0 1.0
   39    45    46    48   0.09250 -1.0 2.0
   39    45    46    48  -0.12850  1.0 3.0
   40    39    45    46   2.00000 -1.0 2.0
   45    46    48    49  -0.48150  1.0 1.0
   45    46    48    49   0.09250 -1.0 2.0
   45    46    48    49  -0.12850  1.0 3.0
   46    33   -38    39   0.09850  1.0 1.0
   46    33   -38    39   0.15250 -1.0 2.0
   46    33   -38    39  -0.50650  1.0 3.0
   46    33    38    41   0.46850  1.0 1.0
   46    33    38    41   0.08550 -1.0 2.0
   46    33    38    41   0.09800  1.0 3.0
   46    48    49    50   0.50000 -1.0 2.0
   46    48    49    51  -2.26850  1.0 1.0
   46    48    49    51   3.39050 -1.0 2.0
   47    46    48    49   0.08050  1.0 3.0
   48    49    51    52   7.00000 -1.0 2.0
   48    49    51    68   7.00000 -1.0 2.0
   49    51    52    53   1.00000 -1.0 2.0
   49    51    52    54  -0.56150  1.0 1.0
   49    51    52    54   2.19150 -1.0 2.0
   49    51    68    55   0.09850  1.0 1.0
   49    51    68    55   0.15250 -1.0 2.0
   49    51    68    55  -0.50650  1.0 3.0
   49    51    68    62   0.09850  1.0 1.0
   49    51    68    62   0.15250 -1.0 2.0
   49    51    68    62  -0.50650  1.0 3.0
   49    51    68    69   0.00000  1.0 1.0
   50    49    51    52   7.00000 -1.0 2.0
   50    49    51    68   7.00000 -1.0 2.0
   51    52   -54    55   2.00000 -1.0 2.0
   52    51   -68    55   0.09700  1.0 1.0
   52    51   -68    55   0.15600 -1.0 2.0
   52    51   -68    55  -0.50800  1.0 3.0
   52    51    68    62   0.09700  1.0 1.0
   52    51    68    62   0.15600 -1.0 2.0
   52    51    68    62  -0.50800  1.0 3.0
   52    51    68    69   0.15000  1.0 3.0
   52    54    55    56   0.08050  1.0 3.0
   52    54    55    57  -0.82050  1.0 1.0
   52    54    55    57   0.00600 -1.0 2.0
   52    54    55    57   0.04400  1.0 3.0
   52    54   -55    68  -0.25900  1.0 1.0
   52    54   -55    68  -0.47000 -1.0 2.0
   52    54   -55    68   0.11750  1.0 3.0
   53    52    54    55   3.00000 -1.0 2.0
   54    55    57    58   0.39000  1.0 1.0
   54    55    57    58  -0.05800 -1.0 2.0
   54    55    57    58  -0.55150  1.0 3.0
   54    55    57    73   0.09700  1.0 1.0
   54    55    57    73   0.15600 -1.0 2.0
   54    55    57    73  -0.50800  1.0 3.0
   54    55   -68    51   0.61850  1.0 1.0
   54    55   -68    51  -0.22750 -1.0 2.0
   54    55   -68    51   0.15300  1.0 3.0
   54    55    68    62   0.62750  1.0 1.0
   54    55    68    62  -0.30950 -1.0 2.0
   54    55    68    62   0.27300  1.0 3.0
   54    55    68    69   0.23400  1.0 3.0
   55    57    58    59   7.00000 -1.0 2.0
   55    57   -58    62   7.00000 -1.0 2.0
   55    57    73    70   0.46850  1.0 1.0
   55    57    73    70   0.08550 -1.0 2.0
   55    57    73    70   0.09800  1.0 3.0
   55    57    73    74   0.46850  1.0 1.0
   55    57    73    74   0.08550 -1.0 2.0
   55    57    73    74   0.09800  1.0 3.0
   55    57    73    78   0.46850  1.0 1.0
   55    57    73    78   0.08550 -1.0 2.0
   55    57    73    78   0.09800  1.0 3.0
   56    55    57    58   0.00000  1.0 1.0
   56    55    57    73   0.34800  1.0 3.0
   56    55    68    51   0.15000  1.0 3.0
   56    55    68    62   0.15000  1.0 3.0
   56    55    68    69   0.15000  1.0 3.0
   57    55    68    51   0.31000  1.0 1.0
   57    55    68    51   0.14700 -1.0 2.0
   57    55    68    51   0.07550  1.0 3.0
   57    55   -68    62   0.34400  1.0 1.0
   57    55   -68    62   0.09450 -1.0 2.0
   57    55   -68    62   0.11100  1.0 3.0
   57    55    68    69   0.15000  1.0 3.0
   57    58    59    60   0.00000  1.0 1.0
   57    58    59    61   0.00000  1.0 1.0
   57    58    59    65   0.09850  1.0 1.0
   57    58    59    65   0.15250 -1.0 2.0
   57    58    59    65  -0.50650  1.0 3.0
   57    58    62    63   0.00000  1.0 1.0
   57    58    62    64   0.00000  1.0 1.0
   57    58   -62    68   0.09850  1.0 1.0
   57    58   -62    68   0.15250 -1.0 2.0
   57    58   -62    68  -0.50650  1.0 3.0
   57    73    74    75   0.15000  1.0 3.0
   57    73    74    76   0.15000  1.0 3.0
   57    73    74    77   0.15000  1.0 3.0
   57    73    78    79   0.15000  1.0 3.0
   57    73    78    80   0.15000  1.0 3.0
   57    73    78    81   0.15000  1.0 3.0
   58    57    73    70   0.09850  1.0 1.0
   58    57    73    70   0.15250 -1.0 2.0
   58    57    73    70  -0.50650  1.0 3.0
   58    57    73    74   0.09850  1.0 1.0
   58    57    73    74   0.15250 -1.0 2.0
   58    57    73    74  -0.50650  1.0 3.0
   58    57    73    78   0.09850  1.0 1.0
   58    57    73    78   0.15250 -1.0 2.0
   58    57    73    78  -0.50650  1.0 3.0
   58    59    65    66   0.15000  1.0 3.0
   58    59    65    67   0.15000  1.0 3.0
   58    59   -65    70   0.34400  1.0 1.0
   58    59   -65    70   0.09450 -1.0 2.0
   58    59   -65    70   0.11100  1.0 3.0
   58    62    68    51   0.31000  1.0 1.0
   58    62    68    51   0.14700 -1.0 2.0
   58    62    68    51   0.07550  1.0 3.0
   58    62   -68    55   0.34400  1.0 1.0
   58    62   -68    55   0.09450 -1.0 2.0
   58    62   -68    55   0.11100  1.0 3.0
   58    62    68    69   0.15000  1.0 3.0
   59    58    62    63   0.34800  1.0 3.0
   59    58    62    64   0.34800  1.0 3.0
   59    58    62    68   0.46850  1.0 1.0
   59    58    62    68   0.08550 -1.0 2.0
   59    58    62    68   0.09800  1.0 3.0
   59    65    70    71   0.15000  1.0 3.0
   59    65    70    72   0.15000  1.0 3.0
   59    65    70    73   0.56750  1.0 1.0
   59    65    70    73  -0.07550 -1.0 2.0
   59    65    70    73   0.20000  1.0 3.0
   60    59    65    66   0.15000  1.0 3.0
   60    59    65    67   0.15000  1.0 3.0
   60    59    65    70   0.15000  1.0 3.0
   61    59    65    66   0.15000  1.0 3.0
   61    59    65    67   0.15000  1.0 3.0
   61    59    65    70   0.15000  1.0 3.0
   65    70   -73    57   0.34400  1.0 1.0
   65    70   -73    57   0.09450 -1.0 2.0
   65    70   -73    57   0.11100  1.0 3.0
   65    70    73    74   0.56750  1.0 1.0
   65    70    73    74  -0.07550 -1.0 2.0
   65    70    73    74   0.20000  1.0 3.0
   65    70    73    78   0.56750  1.0 1.0
   65    70    73    78  -0.07550 -1.0 2.0
   65    70    73    78   0.20000  1.0 3.0
   66    65    70    71   0.15000  1.0 3.0
   66    65    70    72   0.15000  1.0 3.0
   66    65    70    73   0.15000  1.0 3.0
   67    65    70    71   0.15000  1.0 3.0
   67    65    70    72   0.15000  1.0 3.0
   67    65    70    73   0.15000  1.0 3.0
   70    73    74    75   0.15000  1.0 3.0
   70    73    74    76   0.15000  1.0 3.0
   70    73    74    77   0.15000  1.0 3.0
   70    73    78    79   0.15000  1.0 3.0
   70    73    78    80   0.15000  1.0 3.0
   70    73    78    81   0.15000  1.0 3.0
   71    70    73    57   0.15000  1.0 3.0
   71    70    73    74   0.15000  1.0 3.0
   71    70    73    78   0.15000  1.0 3.0
   72    70    73    57   0.15000  1.0 3.0
   72    70    73    74   0.15000  1.0 3.0
   72    70    73    78   0.15000  1.0 3.0
   73    57   -58    59   7.00000 -1.0 2.0
   73    57    58    62   7.00000 -1.0 2.0
   74    73    78    79   0.15000  1.0 3.0
   74    73    78    80   0.15000  1.0 3.0
   74    73    78    81   0.15000  1.0 3.0
   78    73    74    75   0.15000  1.0 3.0
   78    73    74    76   0.15000  1.0 3.0
   78    73    74    77   0.15000  1.0 3.0
   62    58    59    60   0.34800  1.0 3.0
   62    58    59    61   0.34800  1.0 3.0
   62    58    59    65   0.46850  1.0 1.0
   62    58    59    65   0.08550 -1.0 2.0
   62    58    59    65   0.09800  1.0 3.0
   63    62    68    51   0.15000  1.0 3.0
   63    62    68    55   0.15000  1.0 3.0
   63    62    68    69   0.15000  1.0 3.0
   64    62    68    51   0.15000  1.0 3.0
   64    62    68    55   0.15000  1.0 3.0
   64    62    68    69   0.15000  1.0 3.0
   68    51    52    53  -0.64400  1.0 1.0
   68    51    52    53   0.26850 -1.0 2.0
   68    51   -52    54  -0.15000  1.0 1.0
   68    51   -52    54   0.89550 -1.0 2.0
   68    51   -52    54  -0.06900  1.0 3.0
   68    55   -57    58   0.09850  1.0 1.0
   68    55   -57    58   0.15250 -1.0 2.0
   68    55   -57    58  -0.50650  1.0 3.0
   68    55    57    73   0.46850  1.0 1.0
   68    55    57    73   0.08550 -1.0 2.0
   68    55    57    73   0.09800  1.0 3.0
   41    38    39    40   7.00000 -1.0 2.0
   41    38    39    45   7.00000 -1.0 2.0
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
   37    30    35    36  10.50000 -1.0 2.0
   33    41    38    39   1.10000 -1.0 2.0
   40    45    39    38   1.10000 -1.0 2.0
   48    50    49    51   1.10000 -1.0 2.0
   52    68    51    49   1.10000 -1.0 2.0
   51    54    52    53  10.50000 -1.0 2.0
   55    73    57    58   1.10000 -1.0 2.0
   59    62    58    57   1.10000 -1.0 2.0
END
