* LIGAND DATABASE FILE (OPLS2005)
*
001      80    82    144    223     422
    1     0 S   NP   _N1_     1    31.21594    92.68853   -28.62557
    2     1 S   H    _HN1     2     1.03020   124.00541   -31.27576
    3     1 S   H    _H1_     3     1.02968    17.12500   -38.50271
    4     1 S   H    _H2_     4     1.02782   101.41120  -152.43470
    5     1 S   CT   _CA1     5     1.50563    99.26723    92.61231
    6     5 S   HC   _HA1     6     1.09650   104.77250    50.36926
    7     5 S   CO3  _C1_     7     1.54475   110.83170   -65.96575
    8     7 S   O2Z  _O11     8     1.26083   116.73893  -118.25051
    9     7 S   O2Z  _O12     9     1.26528   113.88037    60.09164
   10     5 S   CT   _CB1    10     1.52989   107.01402   166.81403
   11    10 S   HC   HB11    11     1.09827   110.39236   -40.67917
   12    10 S   HC   HB12    12     1.09476   109.63659    75.90070
   13    10 S   CT   _CG1    13     1.53045   112.92216  -161.81960
   14    13 S   HC   HG11    14     1.09531   111.10863   -51.56544
   15    13 S   HC   HG12    15     1.09623   109.82629    67.70113
   16    13 S   C    _CD1    16     1.51755   111.59159  -171.57433
   17    16 S   O    _OE1    17     1.22808   123.19577     4.98244
   18    16 S   N    _N2_    18     1.38732   112.21907  -175.76645
   19    18 S   H    _HN2    19     1.01559   119.29899     5.13858
   20    18 S   CT1  _CA2    20     1.46111   122.75829  -176.80598
   21    20 S   HC   _HA2    21     1.09679   108.80848    13.18245
   22    20 S   C    _C2_    22     1.53712   110.28316  -102.35450
   23    22 S   O    _O2_    23     1.23134   121.86882  -152.47922
   24    20 S   CT   _CB2    32     1.53608   112.23632   134.41269
   25    24 S   HC   HB21    33     1.09668   109.53895    72.56643
   26    24 S   HC   HB22    34     1.09604   110.12223  -170.85192
   27    22 S   N    _N3_    24     1.38183   114.28219    34.92682
   28    27 S   H    _HN3    25     1.01514   119.77182    -3.26039
   29    24 S   S    _SG2    35     1.83006   116.52524   -47.55858
   30    27 S   CT   _CA3    26     1.45300   123.20886   176.97897
   31    30 S   HC   HA31    27     1.09552   107.52500   -63.75204
   32    30 S   HC   HA32    28     1.09555   107.97367    52.69334
   33    29 S   CT   _C20    36     1.82876   100.73597   -52.89978
   34    33 S   HC   _H17    37     1.09477   108.30781   -56.94252
   35    33 S   HC   _H18    38     1.08907   107.63538    61.15925
   36    30 S   CO3  _C3_    29     1.52964   114.06847   174.63743
   37    36 S   O2Z  _O31    30     1.26377   116.06575    -2.02594
   38    36 S   O2Z  _O32    31     1.26425   114.41907   178.05037
   39    33 S   CT   _C19    39     1.53567   110.03664  -178.47517
   40    39 S   HC   _H5_    40     1.09620   111.20501   -34.98843
   41    39 S   CT   _C18    41     1.54788   113.29738  -158.32895
   42    41 S   HC   _H4_    42     1.09787   107.85321  -167.16417
   43    39 S   OH   _O35    79     1.43378   107.65323    81.61786
   44    43 S   HO   _H19    80     0.97229   107.51249  -175.58168
   45    41 S   CT   _C17    43     1.54286   112.97764    71.56186
   46    45 S   HC   _H3_    44     1.09427   109.62499   -62.69453
   47    41 S   OH   _O36    77     1.42816   108.73646   -50.83459
   48    47 S   HO   _H20    78     0.97206   107.89536  -152.54842
   49    45 S   CT   _C16    45     1.54144   112.21621   175.02917
   50    49 S   HC   _H15    46     1.09451   112.52325    44.17624
   51    49 S   HC   _H16    47     1.09756   108.77673   -71.27040
   52    45 S   OH   _O37    75     1.42773   108.24347    54.71809
   53    52 S   HO   _H21    76     0.97627   107.92870  -168.66012
   54    49 S   NE   _N4_    48     1.47687   110.97440   168.08055
   55    54 S   CA   _C8_    49     1.41393   119.61960   -81.09890
   56    54 S   CDX  _C12    59     1.39286   120.60573    95.85553
   57    55 S   CA   _C9_    50     1.40744   123.94127    -2.84131
   58    57 S   HA   _H10    51     1.08670   120.54323     0.33161
   59    56 S   NI   _N5_    60     1.30019   124.59555     5.26228
   60    57 S   CA   _C10    52     1.40783   122.39346   179.33825
   61    59 S   C    _C13    61     1.37594   123.50451  -178.80794
   62    61 S   O    _O33    62     1.23208   121.37287  -178.35313
   63    60 S   CA   _C5_    53     1.40249   119.38791     0.49811
   64    61 S   N    _N6_    63     1.38983   119.62855     1.65458
   65    64 S   H    _H14    64     1.01449   116.67173   178.19669
   66    60 S   CT   _C11    71     1.50434   119.24024  -178.96542
   67    66 S   HC   _H11    72     1.09466   110.27424   118.73273
   68    66 S   HC   _H12    73     1.09454   110.35402  -120.10238
   69    66 S   HC   _H13    74     1.09520   111.68071    -0.66500
   70    63 S   CA   _C6_    54     1.39918   118.77691    -0.40542
   71    70 S   HA   _H9_    55     1.08889   119.59230  -179.33442
   72    80 S   C    _C14    65     1.49446   117.09718  -178.48742
   73    72 S   O    _O34    66     1.21940   120.74148     3.25474
   74    63 S   CT   _C4_    67     1.50260   121.70722  -179.63955
   75    74 S   HC   _H6_    68     1.09456   110.41387   -59.10825
   76    74 S   HC   _H7_    69     1.09461   110.29472    62.07471
   77    74 S   HC   _H8_    70     1.09526   111.58103  -178.44380
   78    55 S   CA   _C7_    56     1.40784   118.68807   176.59452
   79    78 S   NI   _N7_    57     1.40420   122.45588    -2.08797
   80    79 S   CD   _C15    58     1.29432   119.32950     1.87273
  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   7   5   4   3
  10   5   4   2   1   1  11   6  13   7   3   1  11   7   3   1
  11   5   4   2   1  12  12  10  11   4   7  12   6   3  12   5
   3   5   2   1   1   8   3   4   2   4   2   1   1   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41    43  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    45    47    43    44  
   35    39    40    41    43  
   39    40    41    43  
   37    38  
   38  
    0  
   40    41    42    45    46    49    52    47    48    43    44  
   41    42    45    47    43    44  
   42    45    46    49    50    51    54    52    53    47    48    43    44  
   45    46    49    52    47    48    43  
   44    45    47  
    0  
   46    49    50    51    54    55    56    52    53    47    48  
   49    50    51    54    52    53    47  
   48    49    52  
    0  
   50    51    54    55    57    78    80    56    59    52    53  
   51    54    55    56    52  
   54    55    56    52  
   53    54  
    0  
   55    57    58    60    70    78    79    80    56    59    61    72  
   57    58    60    63    70    71    78    79    80    56    59    66  
   59    61    62    64    72    73    57    78    79    80  
   58    60    63    70    78    79    74    66    67    68    69  
   60    63    78    66  
   61    62    64    65    72    79    80  
   63    70    71    78    74    75    76    77    66    67    68    69  
   62    64    65    72    73    80  
   64    65    72  
   70    71    78    79    74    75    76    77    66    67    68    69  
   65    72    73    79    80  
   72    73    80  
   67    68    69    70    74  
   68    69  
   69  
    0  
   71    78    79    80    74    75    76    77  
   78    79    74  
   73    78    79    80  
   79    80  
   75    76    77    78  
   76    77  
   77  
    0  
   79    80  
   80  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   44   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   45   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   49   3.5000   0.0660   0.002500   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   53   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   54   3.2500   0.1700  -0.197700   1.9050   1.6860   0.051222218  -2.220205820
   55   3.5500   0.0700   0.100200   2.5000   1.7750   0.001000000  -0.843144165
   56   3.7500   0.1050   0.334000   2.0020   1.7750   0.023028004  -0.852763146
   57   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   58   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   59   3.2800   0.1700  -0.481500   1.8540   1.6400   0.005000000   0.000000000
   60   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   61   3.7500   0.1050   0.753000   1.9250   1.7000   0.001000000  -0.126889456
   62   2.9600   0.2100  -0.508000   1.5250   1.4250   0.001000000  -1.480495490
   63   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   64   3.2500   0.1700  -0.536200   1.8100   1.6000   0.054801302  -1.445846770
   65   0.5000   0.0300   0.291200   1.5900   1.4000   0.030040813  -0.651083722
   66   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   71   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   72   3.7500   0.1050   0.630500   1.9250   1.7000   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.508000   1.5250   1.4250   0.001000000  -1.480495490
   74   3.5000   0.0660  -0.065000   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   3.5500   0.0700   0.078800   2.5000   1.7750   0.001000000  -0.843144165
   79   3.2800   0.1700  -0.468500   1.8540   1.6400   0.005000000   0.000000000
   80   3.7500   0.1050   0.389700   2.0020   1.7750   0.023028004  -0.852763146
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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   268.000  1.529
   39    40   340.000  1.090
   39    41   268.000  1.529
   39    43   320.000  1.410
   41    42   340.000  1.090
   41    45   268.000  1.529
   41    47   320.000  1.410
   45    46   340.000  1.090
   45    49   268.000  1.529
   45    52   320.000  1.410
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    54   382.000  1.448
   54    55   481.000  1.340
   54    56   445.000  1.380
   55    57   469.000  1.400
   55    78   469.000  1.400
   57    58   367.000  1.080
   57    60   469.000  1.400
   60    63   469.000  1.400
   60    66   317.000  1.510
   63    70   469.000  1.400
   63    74   317.000  1.510
   70    71   367.000  1.080
   70    78   469.000  1.400
   78    79   400.000  1.385
   79    80   500.000  1.261
   80    56   270.000  1.479
   80    72   270.000  1.486
   56    59   650.000  1.285
   59    61   415.000  1.368
   61    62   570.000  1.229
   61    64   490.000  1.335
   64    65   434.000  1.010
   64    72   490.000  1.335
   72    73   570.000  1.229
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   52    53   553.000  0.945
   47    48   553.000  0.945
   43    44   553.000  0.945
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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  111.63000
   33    39    40    37.50000  110.70000
   33    39    41    58.35000  112.70000
   33    39    43    50.00000  109.50000
   35    33    34    33.00000  107.80000
   39    33    34    37.50000  110.70000
   39    33    35    37.50000  110.70000
   39    41    42    37.50000  110.70000
   39    41    45    58.35000  112.70000
   39    41    47    50.00000  109.50000
   39    43    44    55.00000  108.50000
   41    39    40    37.50000  110.70000
   41    45    46    37.50000  110.70000
   41    45    49    58.35000  112.70000
   41    45    52    50.00000  109.50000
   41    47    48    55.00000  108.50000
   45    41    42    37.50000  110.70000
   45    49    50    37.50000  110.70000
   45    49    51    37.50000  110.70000
   45    49    54    80.00000  111.61500
   45    52    53    55.00000  108.50000
   49    45    46    37.50000  110.70000
   49    54    55    50.00000  120.00000
   49    54    56    50.00000  119.50000
   51    49    50    33.00000  107.80000
   54    49    50    35.00000  109.50000
   54    49    51    35.00000  109.50000
   54    55    57    70.00000  120.10000
   54    55    78    70.00000  120.10000
   54    56    80    75.00000  117.28700
   54    56    59    75.00000  124.36500
   55    57    58    35.00000  120.00000
   55    57    60    63.00000  120.00000
   55    78    70    63.00000  120.00000
   55    78    79    70.00000  120.44500
   57    60    63    63.00000  120.00000
   57    60    66    70.00000  120.00000
   60    57    58    35.00000  120.00000
   60    63    70    63.00000  120.00000
   60    63    74    70.00000  120.00000
   60    66    67    35.00000  109.50000
   60    66    68    35.00000  109.50000
   60    66    69    35.00000  109.50000
   63    70    71    35.00000  120.00000
   63    70    78    63.00000  120.00000
   63    74    75    35.00000  109.50000
   63    74    76    35.00000  109.50000
   63    74    77    35.00000  109.50000
   70    78    79    70.00000  120.44500
   78    55    57    63.00000  120.00000
   78    70    71    35.00000  120.00000
   78    79    80    70.00000  113.96500
   79    80    56    65.00000  122.46400
   79    80    72    65.00000  123.79500
   80    56    59    65.00000  122.46400
   80    72    64    75.00000  109.57000
   80    72    73    80.00000  120.45000
   56    54    55    50.00000  129.40000
   56    59    61    75.00000  109.13600
   59    61    62    80.00000  126.08800
   59    61    64    90.00000  112.94000
   61    64    65    35.00000  119.80000
   61    64    72    70.00000  121.37400
   64    61    62    80.00000  122.90000
   64    72    73    80.00000  122.90000
   72    80    56    70.00000  118.70000
   72    64    65    35.00000  119.80000
   74    63    70    70.00000  120.00000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   66    60    63    70.00000  120.00000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   52    45    46    35.00000  109.50000
   52    45    49    50.00000  109.50000
   47    41    42    35.00000  109.50000
   47    41    45    50.00000  109.50000
   43    39    40    35.00000  109.50000
   43    39    41    50.00000  109.50000
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  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    39    40   0.15000  1.0 3.0
   29    33    39    41   0.44750  1.0 1.0
   29    33    39    41  -0.17800 -1.0 2.0
   29    33    39    41   0.20200  1.0 3.0
   29    33    39    43   0.56750  1.0 1.0
   29    33    39    43  -0.07550 -1.0 2.0
   29    33    39    43   0.20000  1.0 3.0
   33    39    41    42   0.15000  1.0 3.0
   33    39    41    45   0.56750  1.0 1.0
   33    39    41    45  -0.07550 -1.0 2.0
   33    39    41    45   0.20000  1.0 3.0
   33    39    41    47   0.86500  1.0 1.0
   33    39    41    47  -0.17500 -1.0 2.0
   33    39    41    47   0.20800  1.0 3.0
   33    39    43    44  -0.11600  1.0 1.0
   33    39    43    44  -0.09450 -1.0 2.0
   33    39    43    44   0.21250  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    43   0.23400  1.0 3.0
   35    33    39    40   0.15000  1.0 3.0
   35    33    39    41   0.15000  1.0 3.0
   35    33    39    43   0.23400  1.0 3.0
   39    41    45    46   0.15000  1.0 3.0
   39    41    45    49   0.56750  1.0 1.0
   39    41    45    49  -0.07550 -1.0 2.0
   39    41    45    49   0.20000  1.0 3.0
   39    41    45    52   0.86500  1.0 1.0
   39    41    45    52  -0.17500 -1.0 2.0
   39    41    45    52   0.20800  1.0 3.0
   39    41    47    48  -0.11600  1.0 1.0
   39    41    47    48  -0.09450 -1.0 2.0
   39    41    47    48   0.21250  1.0 3.0
   40    39    41    42   0.15000  1.0 3.0
   40    39    41    45   0.15000  1.0 3.0
   40    39    41    47   0.23400  1.0 3.0
   40    39    43    44   0.19450  1.0 3.0
   41    39    43    44  -0.11600  1.0 1.0
   41    39    43    44  -0.09450 -1.0 2.0
   41    39    43    44   0.21250  1.0 3.0
   41    45    49    50   0.15000  1.0 3.0
   41    45    49    51   0.15000  1.0 3.0
   41    45    49    54   1.26750  1.0 1.0
   41    45    49    54  -0.00950 -1.0 2.0
   41    45    49    54   0.30600  1.0 3.0
   41    45    52    53  -0.11600  1.0 1.0
   41    45    52    53  -0.09450 -1.0 2.0
   41    45    52    53   0.21250  1.0 3.0
   42    41    45    46   0.15000  1.0 3.0
   42    41    45    49   0.15000  1.0 3.0
   42    41    45    52   0.23400  1.0 3.0
   42    41    47    48   0.19450  1.0 3.0
   45    41    47    48  -0.11600  1.0 1.0
   45    41    47    48  -0.09450 -1.0 2.0
   45    41    47    48   0.21250  1.0 3.0
   45    49    54    55  -0.12500  1.0 1.0
   45    49    54    55  -0.12500 -1.0 2.0
   45    49    54    55   0.25000  1.0 3.0
   45    49    54    56   0.38950  1.0 1.0
   45    49    54    56  -0.47050 -1.0 2.0
   45    49    54    56   0.83150  1.0 3.0
   46    45    49    50   0.15000  1.0 3.0
   46    45    49    51   0.15000  1.0 3.0
   46    45    49    54   0.22950  1.0 3.0
   46    45    52    53   0.19450  1.0 3.0
   49    45    52    53  -0.11600  1.0 1.0
   49    45    52    53  -0.09450 -1.0 2.0
   49    45    52    53   0.21250  1.0 3.0
   49    54    55    57  -1.00000  1.0 1.0
   49    54    55    57   1.25000 -1.0 2.0
   49    54    55    78  -1.00000  1.0 1.0
   49    54    55    78   1.25000 -1.0 2.0
   49    54    56    80  -0.54700  1.0 1.0
   49    54    56    80   1.23000 -1.0 2.0
   49    54    56    59  -0.86000  1.0 1.0
   49    54    56    59   0.84650 -1.0 2.0
   50    49    54    55   0.00000  1.0 1.0
   50    49    54    56   0.00000  1.0 1.0
   51    49    54    55   0.00000  1.0 1.0
   51    49    54    56   0.00000  1.0 1.0
   54    55    57    58   3.62500 -1.0 2.0
   54    55    57    60   3.62500 -1.0 2.0
   54    55    78    70   3.62500 -1.0 2.0
   54    55    78    79   3.62500 -1.0 2.0
   54    56    59    61   6.00000 -1.0 2.0
   55    54    56    80  -0.54500  1.0 1.0
   55    54    56    80   1.14150 -1.0 2.0
   55    54    56    59  -1.45100  1.0 1.0
   55    54    56    59   1.83200 -1.0 2.0
   55    57    60    63   3.62500 -1.0 2.0
   55    57    60    66   3.62500 -1.0 2.0
   55    78   -79    80   1.25000 -1.0 2.0
   57    55    78    70   3.62500 -1.0 2.0
   57    55    78    79   3.62500 -1.0 2.0
   57    60   -63    70   3.62500 -1.0 2.0
   57    60    63    74   3.62500 -1.0 2.0
   57    60    66    67   0.00000  1.0 1.0
   57    60    66    68   0.00000  1.0 1.0
   57    60    66    69   0.00000  1.0 1.0
   58    57    60    63   3.62500 -1.0 2.0
   58    57    60    66   3.62500 -1.0 2.0
   60    63    70    71   3.62500 -1.0 2.0
   60    63    70    78   3.62500 -1.0 2.0
   60    63    74    75   0.00000  1.0 1.0
   60    63    74    76   0.00000  1.0 1.0
   60    63    74    77   0.00000  1.0 1.0
   63    60    66    67   0.00000  1.0 1.0
   63    60    66    68   0.00000  1.0 1.0
   63    60    66    69   0.00000  1.0 1.0
   63    70   -78    55   3.62500 -1.0 2.0
   63    70    78    79   3.62500 -1.0 2.0
   70    63    74    75   0.00000  1.0 1.0
   70    63    74    76   0.00000  1.0 1.0
   70    63    74    77   0.00000  1.0 1.0
   70    78    79    80   1.25000 -1.0 2.0
   71    70    78    55   3.62500 -1.0 2.0
   71    70    78    79   3.62500 -1.0 2.0
   78    55    57    58   3.62500 -1.0 2.0
   78    55   -57    60   3.62500 -1.0 2.0
   78    79    80    56   6.00000 -1.0 2.0
   78    79    80    72   6.00000 -1.0 2.0
   79    80   -56    54   7.00000 -1.0 2.0
   79    80    56    59   7.00000 -1.0 2.0
   79    80    72    64   1.50000 -1.0 2.0
   79    80    72    73   1.00000 -1.0 2.0
   80    56    59    61   6.00000 -1.0 2.0
   56    54    55    57  -0.02750  1.0 1.0
   56    54    55    57   0.06100 -1.0 2.0
   56    54   -55    78  -0.02750  1.0 1.0
   56    54   -55    78   0.06100 -1.0 2.0
   56    80    72    64   1.50000 -1.0 2.0
   56    80    72    73   1.00000 -1.0 2.0
   56    59    61    62   3.09300 -1.0 2.0
   56    59   -61    64  -5.73250  1.0 1.0
   56    59   -61    64   0.67550 -1.0 2.0
   59    61    64    65   2.56700 -1.0 2.0
   59    61    64    72   2.00000 -1.0 2.0
   61    64   -72    80   2.45000 -1.0 2.0
   61    64    72    73   2.22250 -1.0 2.0
   62    61    64    65   2.45000 -1.0 2.0
   62    61    64    72   2.22250 -1.0 2.0
   65    64    72    80   2.56700 -1.0 2.0
   65    64    72    73   2.45000 -1.0 2.0
   72    80    56    54   7.00000 -1.0 2.0
   72    80   -56    59   7.00000 -1.0 2.0
   74    63    70    71   3.62500 -1.0 2.0
   74    63    70    78   3.62500 -1.0 2.0
   66    60    63    70   3.62500 -1.0 2.0
   66    60    63    74   3.62500 -1.0 2.0
   52    45    49    50   0.23400  1.0 3.0
   52    45    49    51   0.23400  1.0 3.0
   52    45    49    54   4.07950  1.0 1.0
   52    45    49    54  -0.26450 -1.0 2.0
   52    45    49    54  -0.12150  1.0 3.0
   47    41    45    46   0.23400  1.0 3.0
   47    41    45    49   0.86500  1.0 1.0
   47    41    45    49  -0.17500 -1.0 2.0
   47    41    45    49   0.20800  1.0 3.0
   47    41    45    52   3.75450  1.0 1.0
   43    39    41    42   0.23400  1.0 3.0
   43    39    41    45   0.86500  1.0 1.0
   43    39    41    45  -0.17500 -1.0 2.0
   43    39    41    45   0.20800  1.0 3.0
   43    39    41    47   3.75450  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
   37    30    36    38  10.50000 -1.0 2.0
   55    56    54    49   1.00000 -1.0 2.0
   57    78    55    54   4.00000 -1.0 2.0
   60    58    57    55   1.10000 -1.0 2.0
   63    66    60    57   4.00000 -1.0 2.0
   70    74    63    60   4.00000 -1.0 2.0
   78    71    70    63   1.10000 -1.0 2.0
   70    79    78    55   4.00000 -1.0 2.0
   56    72    80    79  10.50000 -1.0 2.0
   54    80    56    59  10.50000 -1.0 2.0
   59    64    61    62  10.50000 -1.0 2.0
   65    61    64    72   1.00000 -1.0 2.0
   80    64    72    73  10.50000 -1.0 2.0
END
