* LIGAND DATABASE FILE (OPLS2005)
*
001      78    83    147    253     439
    1     0 S   NP   _N1_     1    28.71488    96.36589   -23.44141
    2     1 S   H    _HN1     2     1.02787   105.61853   -92.19033
    3     1 S   H    _H1_     3     1.02950    72.60244    12.59783
    4     1 S   H    _H2_     4     1.02828    37.51688   168.62253
    5     1 S   CT   _CA1     5     1.50117   138.04720   114.00806
    6     5 S   HC   _HA1     6     1.09575   105.18604    91.33167
    7     5 S   CO3  _C1_     7     1.53787   112.45424   -28.88377
    8     7 S   O2Z  _O11     8     1.26371   115.00819   -42.75972
    9     7 S   O2Z  _O12     9     1.26241   114.94643   136.32774
   10     5 S   CT   _CB1    10     1.53076   107.41005  -150.70566
   11    10 S   HC   HB11    11     1.09834   109.35459   -49.73220
   12    10 S   HC   HB12    12     1.09812   110.46080    66.87397
   13    10 S   CT   _CG1    13     1.52990   112.60756  -170.70453
   14    13 S   HC   HG11    14     1.09581   110.63648   -66.00599
   15    13 S   HC   HG12    15     1.09671   109.77479    53.22260
   16    13 S   C    _CD1    16     1.51806   112.20264   173.66599
   17    16 S   O    _OE1    17     1.22737   123.26930     7.45209
   18    16 S   N    _N2_    18     1.38640   111.66926  -172.52123
   19    18 S   H    _HN2    19     1.01576   119.01007     1.49200
   20    18 S   CT1  _CA2    20     1.46224   123.45831   177.69531
   21    20 S   HC   _HA2    21     1.09752   109.25235     5.61451
   22    20 S   C    _C2_    22     1.53642   109.12575  -109.83056
   23    22 S   O    _O2_    23     1.23080   122.23108  -151.25447
   24    20 S   CT   _CB2    32     1.53416   111.47440   127.46763
   25    24 S   HC   HB21    33     1.09444   109.65646    55.28427
   26    24 S   HC   HB22    34     1.09441   109.97477   174.24388
   27    22 S   N    _N3_    24     1.38308   113.88851    36.39373
   28    27 S   H    _HN3    25     1.01556   119.57847    -3.54530
   29    24 S   S    _SG2    35     1.82849   111.04840   -65.28209
   30    27 S   CT   _CA3    26     1.45272   123.24139   177.02060
   31    30 S   HC   HA31    27     1.09549   107.54510   -63.89148
   32    30 S   HC   HA32    28     1.09557   107.95497    52.55199
   33    29 S   CT   _C25    36     1.87902   100.66190  -159.99020
   34    33 S   HC   _H3_    37     1.09269   110.02449    38.98330
   35    30 S   CO3  _C3_    29     1.52958   114.06187   174.53517
   36    35 S   O2Z  _O31    30     1.26378   116.07534    -0.15323
   37    35 S   O2Z  _O32    31     1.26427   114.41042   179.89347
   38    33 S   CA   _C23    38     1.54592   107.49002   157.55197
   39    38 S   CA   _C21    39     1.47452   123.95027   -99.03504
   40    38 S   CA   _C22    65     1.42297   114.17042    85.32451
   41    39 S   CA   _C17    40     1.46949   128.79986    10.26995
   42    40 S   CT   _C24    66     1.51742   123.90383    -3.88524
   43    42 S   HC   _H39    67     1.09843   107.85020   145.45755
   44    39 S   CR3  _C20    77     1.42940   115.53311  -168.52108
   45    41 S   CA   _C8_    41     1.42096   124.07998    14.28964
   46    45 S   HA   _H33    42     1.07720   121.16868     7.46146
   47    42 S   CT   _C27    68     1.54093   116.50433    23.34666
   48    47 S   HC   _H42    69     1.09883   110.07757  -120.87221
   49    42 S   OH   _O26    75     1.43012   107.72026  -100.46489
   50    49 S   HO   _H43    76     0.97242   107.24148  -176.77475
   51    64 S   CR3  _C19    78     1.41144   119.16547    -1.49410
   52    45 S   CA   _C5_    43     1.39634   125.04159  -175.86024
   53    52 S   HA   _H30    44     1.08578   120.14762   179.18579
   54    33 S   CT   _C26    70     1.56932   115.66107   -81.03244
   55    54 S   OM   _O25    71     1.32572   110.35721    66.39630
   56    54 S   HC   _H41    72     1.10372   106.04470  -166.93350
   57    47 S   OH   _O27    73     1.43820   107.57997   124.52626
   58    57 S   HO   _H44    74     0.97417   105.79029  -169.64771
   59    52 S   CA   _C4_    45     1.37099   119.17231    -1.44347
   60    59 S   HA   _H29    46     1.08498   120.84305   179.67736
   61    59 S   CA   _C7_    47     1.38883   118.50683    -2.64234
   62    61 S   HA   _H32    48     1.08623   114.99171  -177.24366
   63    41 S   CA   _C16    49     1.42869   121.19685  -168.02648
   64    63 S   CA   _C18    50     1.42499   120.13008    -6.51524
   65    64 S   CA   _C10    51     1.42524   123.48217  -179.53564
   66    65 S   HA   _H35    52     1.08624   121.61462    -2.57055
   67    65 S   CA   _C6_    53     1.39263   123.15113   176.91447
   68    67 S   HA   _H31    54     1.08580   120.22326  -179.70195
   69    67 S   CA   _C9_    55     1.37813   119.33080    -0.29342
   70    69 S   HA   _H34    56     1.08686   119.31867  -179.36820
   71    69 S   CA   _C14    57     1.39746   119.40408     0.90871
   72    71 S   CM   _C11    58     1.46430   117.63088  -179.85196
   73    72 S   HC   _H36    59     1.08448   119.51329     2.20105
   74    72 S   CM   _C12    60     1.33412   119.75638  -177.93939
   75    74 S   HC   _H37    61     1.08500   120.25470   180.00000
   76    74 S   CA   _C15    62     1.46994   120.50274     0.59545
   77    76 S   CA   _C13    63     1.38858   116.56923   175.85480
   78    77 S   HA   _H38    64     1.08882   120.13974     1.00483
  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
  14   7   2   1   1  17  16  14  13  13   7  13   8   4   9   6
   4   1  14   6   3   4   2   1   1   1   5   3   4   2   5   8
   6   3   5   3   5   2   5   5   3   4   2   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    54    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    47    54    55    56  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    41    77    40    42    47    48    54    55    56    57    44  
   38    39    40    47    54    55    56  
   36    37  
   37  
    0  
   39    41    45    63    76    77    78    40    42    43    47    54    55    56    49    44    51  
   41    45    46    52    61    63    64    71    74    76    77    40    42    54    44    51  
   42    43    47    48    54    57    49    50    44    41    74    76    77    78  
   45    46    52    53    59    61    62    63    64    65    76    44    51  
   43    47    48    54    55    56    57    58    49    50    76    77    78  
   47    48    54    57    49    50    77  
   51    45    63    64    65    69    71    72    74    75    76    77    78  
   46    52    53    59    60    61    63    64  
   52    53    59    63  
   48    54    55    56    57    58    49    50    77  
   54    55    56    57    58    49  
   50    54    57    77  
    0  
   61    63    64    65    66    67    69    70    71    72    73    74    76    77  
   53    59    60    61    62    63  
   59    60    61  
   55    56    57    58  
   56    57  
   57  
   58  
    0  
   60    61    62    63    64  
   61    62    63  
   62    63    64    65  
   63    64  
   64    65    66    67    71  
   65    66    67    68    69    71    72    76  
   66    67    68    69    70    71  
   67    68    69  
   68    69    70    71    72  
   69    70    71  
   70    71    72    73    74  
   71    72  
   72    73    74    75    76  
   73    74    75    76    77  
   74    75    76  
   75    76    77    78  
   76    77  
   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   0.222500   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   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   40   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   41   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5000   0.0660   0.320000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   45   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   46   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   47   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   51   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   52   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   53   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   54   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   55   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   56   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   58   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   59   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   60   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   61   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   62   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   63   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   64   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   65   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   66   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   67   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   68   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   69   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   70   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   71   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   73   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   75   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   77   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   78   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   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    54   268.000  1.529
   38    39   469.000  1.400
   38    40   469.000  1.400
   39    41   469.000  1.400
   39    44   490.000  1.398
   41    45   469.000  1.400
   41    63   469.000  1.400
   45    46   367.000  1.080
   45    52   469.000  1.400
   52    53   367.000  1.080
   52    59   469.000  1.400
   59    60   367.000  1.080
   59    61   469.000  1.400
   61    62   367.000  1.080
   61    63   469.000  1.400
   63    64   469.000  1.400
   64    65   469.000  1.400
   64    51   490.000  1.398
   65    66   367.000  1.080
   65    67   469.000  1.400
   67    68   367.000  1.080
   67    69   469.000  1.400
   69    70   367.000  1.080
   69    71   469.000  1.400
   71    72   320.000  1.460
   71    51   490.000  1.398
   72    73   340.000  1.080
   72    74   549.000  1.340
   74    75   340.000  1.080
   74    76   320.000  1.460
   76    77   469.000  1.400
   76    44   490.000  1.398
   77    78   367.000  1.080
   77    40   469.000  1.400
   40    42   317.000  1.510
   42    43   340.000  1.090
   42    47   268.000  1.529
   42    49   320.000  1.410
   47    48   340.000  1.090
   47    54   268.000  1.529
   47    57   320.000  1.410
   54    55   570.000  1.307
   54    56   340.000  1.090
   57    58   553.000  0.945
   49    50   553.000  0.945
   44    51   490.000  1.398
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    80.00000  109.48900
   29    33    54    75.00000  111.63000
   33    38    39    70.00000  120.00000
   33    38    40    70.00000  120.00000
   33    54    47    58.35000  112.70000
   33    54    55    50.00000  109.50000
   33    54    56    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    39    41    63.00000  120.00000
   38    39    44    70.00000  112.88000
   38    40    77    63.00000  120.00000
   38    40    42    70.00000  120.00000
   39    41    45    63.00000  120.00000
   39    41    63    63.00000  120.00000
   39    44    76    60.00000  130.80000
   39    44    51    60.00000  130.80000
   41    45    46    35.00000  120.00000
   41    45    52    63.00000  120.00000
   41    63    61    63.00000  120.00000
   41    63    64    63.00000  120.00000
   45    52    53    35.00000  120.00000
   45    52    59    63.00000  120.00000
   52    45    46    35.00000  120.00000
   52    59    60    35.00000  120.00000
   52    59    61    63.00000  120.00000
   59    52    53    35.00000  120.00000
   59    61    62    35.00000  120.00000
   59    61    63    63.00000  120.00000
   61    59    60    35.00000  120.00000
   61    63    64    63.00000  120.00000
   63    41    45    63.00000  120.00000
   63    61    62    35.00000  120.00000
   63    64    65    63.00000  120.00000
   63    64    51    70.00000  112.88000
   64    65    66    35.00000  120.00000
   64    65    67    63.00000  120.00000
   64    51    71    60.00000  130.80000
   64    51    44    60.00000  130.80000
   65    67    68    35.00000  120.00000
   65    67    69    63.00000  120.00000
   67    65    66    35.00000  120.00000
   67    69    70    35.00000  120.00000
   67    69    71    63.00000  120.00000
   69    67    68    35.00000  120.00000
   69    71    72    60.00000  120.93500
   69    71    51    70.00000  112.88000
   71    69    70    35.00000  120.00000
   71    72    73    40.00000  117.26300
   71    72    74    60.00000  123.20500
   71    51    44    60.00000  130.80000
   72    74    75    35.00000  120.00000
   72    74    76    60.00000  123.20500
   74    72    73    35.00000  120.00000
   74    76    77    60.00000  120.93500
   74    76    44    60.00000  120.93500
   76    74    75    40.00000  117.26300
   76    77    78    35.00000  120.00000
   76    77    40    63.00000  120.00000
   76    44    51    60.00000  130.80000
   77    40    42    70.00000  120.00000
   40    38    39    63.00000  120.00000
   40    77    78    35.00000  120.00000
   40    42    43    35.00000  109.50000
   40    42    47    70.00000  112.17500
   40    42    49    90.00000  112.51600
   42    47    48    37.50000  110.70000
   42    47    54    58.35000  112.70000
   42    47    57    50.00000  109.50000
   42    49    50    55.00000  108.50000
   47    42    43    37.50000  110.70000
   47    54    55    50.00000  109.50000
   47    54    56    37.50000  110.70000
   47    57    58    55.00000  108.50000
   54    33    34    37.50000  110.70000
   54    33    38    70.00000  112.17500
   54    47    48    37.50000  110.70000
   56    54    55    45.00000  125.66300
   57    47    48    35.00000  109.50000
   57    47    54    50.00000  109.50000
   49    42    43    35.00000  109.50000
   49    42    47    50.00000  109.50000
   44    39    41    70.00000  112.88000
   44    76    77    70.00000  112.88000
   51    64    65    70.00000  112.88000
   51    71    72    60.00000  120.93500
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  -0.23050  1.0 1.0
   24    29    33    38   0.06200 -1.0 2.0
   24    29    33    38   0.47200  1.0 3.0
   24    29    33    54   0.01700  1.0 1.0
   24    29    33    54  -0.23550 -1.0 2.0
   24    29    33    54   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  -0.16000  1.0 1.0
   29    33    38    39  -0.03200 -1.0 2.0
   29    33    38    39   0.04500  1.0 3.0
   29    33    38    40  -0.16000  1.0 1.0
   29    33    38    40  -0.03200 -1.0 2.0
   29    33    38    40   0.04500  1.0 3.0
   29    33    54    47   0.44750  1.0 1.0
   29    33    54    47  -0.17800 -1.0 2.0
   29    33    54    47   0.20200  1.0 3.0
   29    33    54    55   0.56750  1.0 1.0
   29    33    54    55  -0.07550 -1.0 2.0
   29    33    54    55   0.20000  1.0 3.0
   29    33    54    56   0.15000  1.0 3.0
   33    38    39    41   3.62500 -1.0 2.0
   33    38    39    44   3.62500 -1.0 2.0
   33    38    40    77   3.62500 -1.0 2.0
   33    38    40    42   3.62500 -1.0 2.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    54    47   0.15000  1.0 3.0
   34    33    54    55   0.23400  1.0 3.0
   34    33    54    56   0.15000  1.0 3.0
   38    33    54    47  -0.03700  1.0 1.0
   38    33    54    47   0.37200 -1.0 2.0
   38    33    54    47  -0.47300  1.0 3.0
   38    33    54    55  -0.64350  1.0 1.0
   38    33    54    55  -0.04200 -1.0 2.0
   38    33    54    55   0.19800  1.0 3.0
   38    33    54    56   0.43200  1.0 3.0
   38    39    41    45   3.62500 -1.0 2.0
   38    39    41    63   3.62500 -1.0 2.0
   38    39    44    76   3.62500 -1.0 2.0
   38    39    44    51   3.62500 -1.0 2.0
   38    40    42    43   0.00000  1.0 1.0
   38    40   -42    47   0.04150 -1.0 2.0
   38    40    42    49   0.14300 -1.0 2.0
   38    40    42    49   0.00300  1.0 3.0
   39    38    40    77   3.62500 -1.0 2.0
   39    38    40    42   3.62500 -1.0 2.0
   39    41    45    46   3.62500 -1.0 2.0
   39    41    45    52   3.62500 -1.0 2.0
   39    41    63    61   3.62500 -1.0 2.0
   39    41    63    64   3.62500 -1.0 2.0
   39    44   -51    64   3.62500 -1.0 2.0
   39    44    51    71   3.62500 -1.0 2.0
   41    39    44    76   3.62500 -1.0 2.0
   41    39    44    51   3.62500 -1.0 2.0
   41    45    52    53   3.62500 -1.0 2.0
   41    45    52    59   3.62500 -1.0 2.0
   41    63    64    65   3.62500 -1.0 2.0
   41    63   -64    51   3.62500 -1.0 2.0
   45    41    63    61   3.62500 -1.0 2.0
   45    41    63    64   3.62500 -1.0 2.0
   45    52    59    60   3.62500 -1.0 2.0
   45    52   -59    61   3.62500 -1.0 2.0
   46    45    52    53   3.62500 -1.0 2.0
   46    45    52    59   3.62500 -1.0 2.0
   52    59    61    62   3.62500 -1.0 2.0
   52    59    61    63   3.62500 -1.0 2.0
   53    52    59    60   3.62500 -1.0 2.0
   53    52    59    61   3.62500 -1.0 2.0
   59    61   -63    41   3.62500 -1.0 2.0
   59    61    63    64   3.62500 -1.0 2.0
   60    59    61    62   3.62500 -1.0 2.0
   60    59    61    63   3.62500 -1.0 2.0
   61    63    64    65   3.62500 -1.0 2.0
   61    63    64    51   3.62500 -1.0 2.0
   62    61    63    41   3.62500 -1.0 2.0
   62    61    63    64   3.62500 -1.0 2.0
   63    41    45    46   3.62500 -1.0 2.0
   63    41   -45    52   3.62500 -1.0 2.0
   63    64    65    66   3.62500 -1.0 2.0
   63    64    65    67   3.62500 -1.0 2.0
   63    64    51    71   3.62500 -1.0 2.0
   63    64    51    44   3.62500 -1.0 2.0
   64    65    67    68   3.62500 -1.0 2.0
   64    65    67    69   3.62500 -1.0 2.0
   65    64    51    71   3.62500 -1.0 2.0
   65    64    51    44   3.62500 -1.0 2.0
   65    67    69    70   3.62500 -1.0 2.0
   65    67   -69    71   3.62500 -1.0 2.0
   66    65    67    68   3.62500 -1.0 2.0
   66    65    67    69   3.62500 -1.0 2.0
   67    69    71    72   3.62500 -1.0 2.0
   67    69    71    51   3.62500 -1.0 2.0
   68    67    69    70   3.62500 -1.0 2.0
   68    67    69    71   3.62500 -1.0 2.0
   69    71    72    73   0.56550  1.0 3.0
   69    71    72    74   0.15800  1.0 1.0
   69    71    72    74   1.85350 -1.0 2.0
   69    71    72    74  -0.48700  1.0 3.0
   69    71   -51    64   3.62500 -1.0 2.0
   69    71    51    44   3.62500 -1.0 2.0
   70    69    71    72   3.62500 -1.0 2.0
   70    69    71    51   3.62500 -1.0 2.0
   71    72    74    75   7.00000 -1.0 2.0
   71    72    74    76   7.00000 -1.0 2.0
   72    71    51    64   3.62500 -1.0 2.0
   72    71    51    44   3.62500 -1.0 2.0
   72    74    76    77   0.15800  1.0 1.0
   72    74    76    77   1.85350 -1.0 2.0
   72    74    76    77  -0.48700  1.0 3.0
   72    74   -76    44   0.15800  1.0 1.0
   72    74   -76    44   1.85350 -1.0 2.0
   72    74   -76    44  -0.48700  1.0 3.0
   73    72    74    75   7.00000 -1.0 2.0
   73    72    74    76   7.00000 -1.0 2.0
   74    76    77    78   3.62500 -1.0 2.0
   74    76    77    40   3.62500 -1.0 2.0
   74    76    44    39   3.62500 -1.0 2.0
   74    76    44    51   3.62500 -1.0 2.0
   75    74    76    77   0.56550  1.0 3.0
   75    74    76    44   0.56550  1.0 3.0
   76    77   -40    38   3.62500 -1.0 2.0
   76    77    40    42   3.62500 -1.0 2.0
   76    44    51    64   3.62500 -1.0 2.0
   76    44   -51    71   3.62500 -1.0 2.0
   77    76   -44    39   3.62500 -1.0 2.0
   77    76    44    51   3.62500 -1.0 2.0
   77    40    42    43   0.00000  1.0 1.0
   77    40    42    47   0.04150 -1.0 2.0
   77    40    42    49   0.14300 -1.0 2.0
   77    40    42    49   0.00300  1.0 3.0
   78    77    40    38   3.62500 -1.0 2.0
   78    77    40    42   3.62500 -1.0 2.0
   40    38    39    41   3.62500 -1.0 2.0
   40    38    39    44   3.62500 -1.0 2.0
   40    42    47    48   0.43200  1.0 3.0
   40    42    47    54  -0.03700  1.0 1.0
   40    42    47    54   0.37200 -1.0 2.0
   40    42    47    54  -0.47300  1.0 3.0
   40    42    47    57   1.13150  1.0 1.0
   40    42    47    57  -1.01400 -1.0 2.0
   40    42    49    50   0.31900  1.0 1.0
   40    42    49    50  -0.11800 -1.0 2.0
   40    42    49    50   0.38750  1.0 3.0
   42    47   -54    33   0.56750  1.0 1.0
   42    47   -54    33  -0.07550 -1.0 2.0
   42    47   -54    33   0.20000  1.0 3.0
   42    47    54    55   0.62750  1.0 1.0
   42    47    54    55  -0.30950 -1.0 2.0
   42    47    54    55   0.27300  1.0 3.0
   42    47    54    56   0.15000  1.0 3.0
   42    47    57    58  -0.11600  1.0 1.0
   42    47    57    58  -0.09450 -1.0 2.0
   42    47    57    58   0.21250  1.0 3.0
   43    42    47    48   0.15000  1.0 3.0
   43    42    47    54   0.15000  1.0 3.0
   43    42    47    57   0.23400  1.0 3.0
   43    42    49    50   0.19450  1.0 3.0
   47    42    49    50  -0.11600  1.0 1.0
   47    42    49    50  -0.09450 -1.0 2.0
   47    42    49    50   0.21250  1.0 3.0
   48    47    54    33   0.15000  1.0 3.0
   48    47    54    55   0.23400  1.0 3.0
   48    47    54    56   0.15000  1.0 3.0
   48    47    57    58   0.19450  1.0 3.0
   54    33    38    39   0.04150 -1.0 2.0
   54    33   -38    40   0.04150 -1.0 2.0
   54    47    57    58  -0.11600  1.0 1.0
   54    47    57    58  -0.09450 -1.0 2.0
   54    47    57    58   0.21250  1.0 3.0
   57    47    54    33   0.86500  1.0 1.0
   57    47    54    33  -0.17500 -1.0 2.0
   57    47    54    33   0.20800  1.0 3.0
   57    47    54    55   3.69350  1.0 1.0
   57    47    54    55  -1.82950 -1.0 2.0
   57    47    54    56   0.23400  1.0 3.0
   49    42    47    48   0.23400  1.0 3.0
   49    42    47    54   0.86500  1.0 1.0
   49    42    47    54  -0.17500 -1.0 2.0
   49    42    47    54   0.20800  1.0 3.0
   49    42    47    57   3.75450  1.0 1.0
   44    39    41    45   3.62500 -1.0 2.0
   44    39   -41    63   3.62500 -1.0 2.0
   44    76    77    78   3.62500 -1.0 2.0
   44    76   -77    40   3.62500 -1.0 2.0
   51    64    65    66   3.62500 -1.0 2.0
   51    64   -65    67   3.62500 -1.0 2.0
   51    71    72    73   0.56550  1.0 3.0
   51    71   -72    74   0.15800  1.0 1.0
   51    71   -72    74   1.85350 -1.0 2.0
   51    71   -72    74  -0.48700  1.0 3.0
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
   39    40    38    33   4.00000 -1.0 2.0
   41    44    39    38   4.00000 -1.0 2.0
   45    63    41    39   4.00000 -1.0 2.0
   52    46    45    41   1.10000 -1.0 2.0
   59    53    52    45   1.10000 -1.0 2.0
   61    60    59    52   1.10000 -1.0 2.0
   63    62    61    59   1.10000 -1.0 2.0
   61    64    63    41   4.00000 -1.0 2.0
   65    51    64    63   4.00000 -1.0 2.0
   67    66    65    64   1.10000 -1.0 2.0
   69    68    67    65   1.10000 -1.0 2.0
   71    70    69    67   1.10000 -1.0 2.0
   72    51    71    69   4.00000 -1.0 2.0
   71    73    72    74   1.10000 -1.0 2.0
   76    75    74    72   1.10000 -1.0 2.0
   77    44    76    74   4.00000 -1.0 2.0
   40    78    77    76   1.10000 -1.0 2.0
   77    42    40    38   4.00000 -1.0 2.0
   76    51    44    39   4.00000 -1.0 2.0
   71    44    51    64   4.00000 -1.0 2.0
END
