* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    148    232     450
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02156    76.96651   -87.90104
    3     1 S   H    _H1_     3     1.02090   100.59372    19.03468
    4     1 S   H    _H2_     4     1.02067    37.96916   125.90670
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08610   110.54789    58.78698
   26    24 S   HC   HB22    34     1.08612   109.94660   179.10082
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C15    36     1.83457    97.79069  -178.17351
   34    33 S   HC   _H13    37     1.11860   105.28816   -42.12821
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CT   _C10    38     1.54484   113.62180  -160.02010
   39    38 S   HC   _H8_    39     1.13845   109.06257   163.22775
   40    38 S   CT   _C11    40     1.53385   114.40164   -76.54395
   41    40 S   HC   _H9_    41     1.08663   109.22663  -173.40355
   42    38 S   OS   _O34    58     1.42419   111.73106    48.90356
   43    40 S   CT   _C12    42     1.53214   109.72388   -54.25866
   44    43 S   HC   _H10    43     1.11581   109.40728   -66.72759
   45    40 S   OH   _O40    56     1.42472   110.97959    67.41685
   46    45 S   HO   _H18    57     0.97003   106.62230   178.42554
   47    42 S   CO   _C9_    59     1.42570   111.40919   147.40795
   48    47 S   HC   _H7_    60     1.11129   106.65161    30.00176
   49    43 S   CT   _C13    44     1.53697   112.93646    55.94401
   50    49 S   HC   _H11    45     1.10142   109.20393  -174.53539
   51    43 S   OH   _O39    54     1.42413   109.34220   179.18387
   52    51 S   HO   _H17    55     0.96861   106.35400    60.00043
   53    47 S   CT   _C8_    61     1.53463   113.08134   149.00556
   54    53 S   HC   _H6_    62     1.10539   106.77280  -171.86962
   55    33 S   CT   _C14    46     1.54487   111.07796    73.23570
   56    55 S   HC   _H12    47     1.11333   110.76768   -43.67618
   57    49 S   OH   _O38    52     1.42484   110.78470    68.04026
   58    57 S   HO   _H16    53     0.96923   106.40662   179.98022
   59    53 S   CT   _C7_    63     1.53624   111.76545    71.79989
   60    59 S   HC   _H5_    64     1.09608   109.52524   172.39156
   61    53 S   NTH2 _N4_    79     1.44257   111.82373   -54.38436
   62    61 S   H    _H19    80     0.99637   117.92138   -33.74590
   63    61 S   H    _H20    81     0.99589   117.97908   159.78517
   64    55 S   OS   _O35    48     1.43163   107.22257  -158.70586
   65    59 S   CT   _C6_    65     1.53133   110.14379    51.04974
   66    65 S   HC   _H4_    66     1.09731   109.83176  -171.57540
   67    59 S   OH   _O41    77     1.42565   110.75419   -68.68468
   68    67 S   HO   _H21    78     0.96956   106.46974  -179.96044
   69    64 S   PR   _P1_    49     1.61856   115.96572   156.02367
   70    69 S   OM   _O37    50     1.66037    98.11708   150.01794
   71    69 S   OM   _O36    51     1.45940    97.63312  -110.81596
   72    65 S   CT   _C5_    67     1.54022   111.11750   -50.44096
   73    72 S   HC   _H3_    68     1.09688   109.54457   -65.51823
   74    65 S   OH   _O42    75     1.42601   108.00074    71.09566
   75    74 S   HO   _H22    76     0.96958   106.48819    60.04379
   76    47 S   OS   _O33    69     1.43139   112.09341   -85.42886
   77    72 S   CT   _C4_    70     1.52483   112.75473   174.49416
   78    77 S   HC   _H14    71     1.09004   109.96719    40.06142
   79    77 S   HC   _H15    72     1.08979   109.99779   -80.88542
   80    77 S   OH   _O43    73     1.41617   108.53279   159.54835
   81    80 S   HO   _H23    74     0.97271   107.07563   179.98022
  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  10   5   4   3
  16   8   2   1   1  17   7  13   7  11  12   7   3   1  14   6
   9   6   3   1  13   8   7   3   2   1  14   7   5   1   1   3
  12   7   3   1   2   1   1   9   6   3   1   4   4   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    55    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    49    55    56    64    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    43    49    50    55    56    64    69    57    45    42    47  
   38    39    40    49    55    56    64    42  
   36    37  
   37  
    0  
   39    40    41    43    44    49    55    56    64    51    45    46    42    47    48    53    76  
   40    41    43    55    45    42    47  
   41    43    44    49    50    55    57    51    52    45    46    42    47  
   43    44    49    51    45    46    42  
   47    48    53    54    59    72    76    61    43    45    55  
   44    49    50    55    56    64    57    58    51    52    45    46  
   49    50    55    57    51    52    45  
   46    49    51  
    0  
   48    53    54    59    60    65    72    73    76    77    67    61    62    63  
   53    54    59    72    76    61  
   50    55    56    64    69    57    58    51    52  
   55    56    64    57    58    51  
   52    55    57  
    0  
   54    59    60    65    66    72    76    74    67    68    61    62    63  
   59    60    65    76    67    61    62    63  
   56    64    69    70    71    57    58  
   64    69    57  
   58    64  
    0  
   60    65    66    72    73    76    77    74    75    67    68    61    62    63  
   65    66    72    74    67    68    61  
   62    63    65    67    76  
   63  
    0  
   69    70    71  
   66    72    73    76    77    78    79    80    74    75    67    68  
   72    73    76    77    74    75    67  
   68    72    74  
    0  
   70    71  
   71  
    0  
   73    76    77    78    79    80    81    74    75  
   76    77    78    79    80    74  
   75    76    77  
    0  
   77    78    79    80  
   78    79    80    81  
   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   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   43   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   52   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   53   3.5000   0.0660   0.120000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   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   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.3000   0.1700  -0.900000   1.8650   1.6500   0.051222218  -2.220205820
   62   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   63   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   64   2.9000   0.1400  -1.312500   1.5900   1.4000   0.020110767  -0.896042159
   65   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   68   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   69   3.7400   0.2000   0.937500   2.1070   1.8700   0.005000000   0.000000000
   70   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   71   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   72   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   75   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   76   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
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   268.000  1.529
   33    55   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    45   320.000  1.410
   43    44   340.000  1.090
   43    49   268.000  1.529
   43    51   320.000  1.410
   49    50   340.000  1.090
   49    55   268.000  1.529
   49    57   320.000  1.410
   55    56   340.000  1.090
   55    64   320.000  1.410
   64    69   325.000  1.672
   69    70   325.000  1.672
   69    71   325.000  1.672
   57    58   553.000  0.945
   51    52   553.000  0.945
   45    46   553.000  0.945
   42    47   320.000  1.380
   47    48   340.000  1.090
   47    53   250.000  1.527
   47    76   320.000  1.380
   53    54   340.000  1.090
   53    59   268.000  1.529
   53    61   300.000  1.468
   59    60   340.000  1.090
   59    65   268.000  1.529
   59    67   320.000  1.410
   65    66   340.000  1.090
   65    72   268.000  1.529
   65    74   320.000  1.410
   72    73   340.000  1.090
   72    76   320.000  1.410
   72    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   320.000  1.410
   80    81   553.000  0.945
   74    75   553.000  0.945
   67    68   553.000  0.945
   61    62   495.000  1.019
   61    63   495.000  1.019
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  111.63000
   29    33    55    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    55    49    58.35000  112.70000
   33    55    56    37.50000  110.70000
   33    55    64    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    43    58.35000  112.70000
   38    40    45    50.00000  109.50000
   38    42    47    60.00000  109.50000
   40    38    39    37.50000  110.70000
   40    43    44    37.50000  110.70000
   40    43    49    58.35000  112.70000
   40    43    51    50.00000  109.50000
   40    45    46    55.00000  108.50000
   43    40    41    37.50000  110.70000
   43    49    50    37.50000  110.70000
   43    49    55    58.35000  112.70000
   43    49    57    50.00000  109.50000
   43    51    52    55.00000  108.50000
   49    43    44    37.50000  110.70000
   49    55    56    37.50000  110.70000
   49    55    64    50.00000  109.50000
   49    57    58    55.00000  108.50000
   55    33    34    37.50000  110.70000
   55    33    38    58.35000  112.70000
   55    49    50    37.50000  110.70000
   55    64    69   100.00000  120.50000
   64    55    56    35.00000  109.50000
   64    69    70    45.00000  102.60000
   64    69    71    45.00000  102.60000
   71    69    70    35.00000   94.00000
   57    49    50    35.00000  109.50000
   57    49    55    50.00000  109.50000
   51    43    44    35.00000  109.50000
   51    43    49    50.00000  109.50000
   45    40    41    35.00000  109.50000
   45    40    43    50.00000  109.50000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
   42    47    48    35.00000  109.50000
   42    47    53    90.00000  108.56700
   42    47    76    92.60000  111.55000
   47    53    54    45.00000  108.72000
   47    53    59    75.00000  109.43000
   47    53    61    80.00000  112.76400
   47    76    72    60.00000  109.50000
   53    47    48    45.00000  112.01100
   53    59    60    37.50000  110.70000
   53    59    65    58.35000  112.70000
   53    59    67    50.00000  109.50000
   53    61    62    50.00000  110.30900
   53    61    63    50.00000  110.30900
   59    53    54    37.50000  110.70000
   59    65    66    37.50000  110.70000
   59    65    72    58.35000  112.70000
   59    65    74    50.00000  109.50000
   59    67    68    55.00000  108.50000
   65    59    60    37.50000  110.70000
   65    72    73    37.50000  110.70000
   65    72    76    50.00000  109.50000
   65    72    77    58.35000  112.70000
   65    74    75    55.00000  108.50000
   72    65    66    37.50000  110.70000
   72    77    78    37.50000  110.70000
   72    77    79    37.50000  110.70000
   72    77    80    50.00000  109.50000
   76    47    48    35.00000  109.50000
   76    47    53    90.00000  108.56700
   76    72    73    35.00000  109.50000
   77    72    73    37.50000  110.70000
   77    72    76    50.00000  109.50000
   77    80    81    55.00000  108.50000
   79    77    78    33.00000  107.80000
   80    77    78    35.00000  109.50000
   80    77    79    35.00000  109.50000
   74    65    66    35.00000  109.50000
   74    65    72    50.00000  109.50000
   67    59    60    35.00000  109.50000
   67    59    65    50.00000  109.50000
   61    53    54    50.00000  110.79000
   61    53    59    80.00000  112.76400
   63    61    62    40.00000  106.77200
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   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    55   0.01700  1.0 1.0
   24    29    33    55  -0.23550 -1.0 2.0
   24    29    33    55   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   0.15000  1.0 3.0
   29    33    38    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    55    49   0.44750  1.0 1.0
   29    33    55    49  -0.17800 -1.0 2.0
   29    33    55    49   0.20200  1.0 3.0
   29    33    55    56   0.15000  1.0 3.0
   29    33    55    64   0.56750  1.0 1.0
   29    33    55    64  -0.07550 -1.0 2.0
   29    33    55    64   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    43   0.56750  1.0 1.0
   33    38    40    43  -0.07550 -1.0 2.0
   33    38    40    43   0.20000  1.0 3.0
   33    38    40    45   0.86500  1.0 1.0
   33    38    40    45  -0.17500 -1.0 2.0
   33    38    40    45   0.20800  1.0 3.0
   33    38    42    47   0.06250  1.0 1.0
   33    38    42    47  -0.01100 -1.0 2.0
   33    38    42    47   0.28050  1.0 3.0
   33    55    64    69  -2.65550  1.0 1.0
   33    55    64    69  -0.22350 -1.0 2.0
   33    55    64    69   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    55    49   0.15000  1.0 3.0
   34    33    55    56   0.15000  1.0 3.0
   34    33    55    64   0.23400  1.0 3.0
   38    33    55    49   0.56750  1.0 1.0
   38    33    55    49  -0.07550 -1.0 2.0
   38    33    55    49   0.20000  1.0 3.0
   38    33    55    56   0.15000  1.0 3.0
   38    33    55    64   0.62750  1.0 1.0
   38    33    55    64  -0.30950 -1.0 2.0
   38    33    55    64   0.27300  1.0 3.0
   38    40    43    44   0.15000  1.0 3.0
   38    40   -43    49   0.56750  1.0 1.0
   38    40   -43    49  -0.07550 -1.0 2.0
   38    40   -43    49   0.20000  1.0 3.0
   38    40    43    51   0.86500  1.0 1.0
   38    40    43    51  -0.17500 -1.0 2.0
   38    40    43    51   0.20800  1.0 3.0
   38    40    45    46  -0.11600  1.0 1.0
   38    40    45    46  -0.09450 -1.0 2.0
   38    40    45    46   0.21250  1.0 3.0
   38    42    47    48   0.37050  1.0 3.0
   38    42    47    53   0.06250  1.0 1.0
   38    42    47    53  -0.01100 -1.0 2.0
   38    42    47    53   0.28050  1.0 3.0
   38    42    47    76  -0.53350  1.0 1.0
   38    42    47    76  -0.78350 -1.0 2.0
   38    42    47    76   0.33750  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    43   0.15000  1.0 3.0
   39    38    40    45   0.23400  1.0 3.0
   39    38    42    47   0.37050  1.0 3.0
   40    38    42    47   0.06250  1.0 1.0
   40    38    42    47  -0.01100 -1.0 2.0
   40    38    42    47   0.28050  1.0 3.0
   40    43    49    50   0.15000  1.0 3.0
   40    43    49    55   0.56750  1.0 1.0
   40    43    49    55  -0.07550 -1.0 2.0
   40    43    49    55   0.20000  1.0 3.0
   40    43    49    57   0.86500  1.0 1.0
   40    43    49    57  -0.17500 -1.0 2.0
   40    43    49    57   0.20800  1.0 3.0
   40    43    51    52  -0.11600  1.0 1.0
   40    43    51    52  -0.09450 -1.0 2.0
   40    43    51    52   0.21250  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    49   0.15000  1.0 3.0
   41    40    43    51   0.23400  1.0 3.0
   41    40    45    46   0.19450  1.0 3.0
   43    40    45    46  -0.11600  1.0 1.0
   43    40    45    46  -0.09450 -1.0 2.0
   43    40    45    46   0.21250  1.0 3.0
   43    49   -55    33   0.56750  1.0 1.0
   43    49   -55    33  -0.07550 -1.0 2.0
   43    49   -55    33   0.20000  1.0 3.0
   43    49    55    56   0.15000  1.0 3.0
   43    49    55    64   0.62750  1.0 1.0
   43    49    55    64  -0.30950 -1.0 2.0
   43    49    55    64   0.27300  1.0 3.0
   43    49    57    58  -0.11600  1.0 1.0
   43    49    57    58  -0.09450 -1.0 2.0
   43    49    57    58   0.21250  1.0 3.0
   44    43    49    50   0.15000  1.0 3.0
   44    43    49    55   0.15000  1.0 3.0
   44    43    49    57   0.23400  1.0 3.0
   44    43    51    52   0.19450  1.0 3.0
   49    43    51    52  -0.11600  1.0 1.0
   49    43    51    52  -0.09450 -1.0 2.0
   49    43    51    52   0.21250  1.0 3.0
   49    55    64    69  -2.65550  1.0 1.0
   49    55    64    69  -0.22350 -1.0 2.0
   49    55    64    69   0.24150  1.0 3.0
   50    49    55    33   0.15000  1.0 3.0
   50    49    55    56   0.15000  1.0 3.0
   50    49    55    64   0.23400  1.0 3.0
   50    49    57    58   0.19450  1.0 3.0
   55    33    38    39   0.15000  1.0 3.0
   55    33   -38    40   0.56750  1.0 1.0
   55    33   -38    40  -0.07550 -1.0 2.0
   55    33   -38    40   0.20000  1.0 3.0
   55    33    38    42   0.62750  1.0 1.0
   55    33    38    42  -0.30950 -1.0 2.0
   55    33    38    42   0.27300  1.0 3.0
   55    49    57    58  -0.11600  1.0 1.0
   55    49    57    58  -0.09450 -1.0 2.0
   55    49    57    58   0.21250  1.0 3.0
   55    64    69    70   0.05050  1.0 1.0
   55    64    69    70  -1.30700 -1.0 2.0
   55    64    69    70   0.91550  1.0 3.0
   55    64    69    71   0.05050  1.0 1.0
   55    64    69    71  -1.30700 -1.0 2.0
   55    64    69    71   0.91550  1.0 3.0
   56    55    64    69   0.03000  1.0 3.0
   57    49    55    33   0.86500  1.0 1.0
   57    49    55    33  -0.17500 -1.0 2.0
   57    49    55    33   0.20800  1.0 3.0
   57    49    55    56   0.23400  1.0 3.0
   57    49    55    64   3.69350  1.0 1.0
   57    49    55    64  -1.82950 -1.0 2.0
   51    43    49    50   0.23400  1.0 3.0
   51    43    49    55   0.86500  1.0 1.0
   51    43    49    55  -0.17500 -1.0 2.0
   51    43    49    55   0.20800  1.0 3.0
   51    43    49    57   3.75450  1.0 1.0
   45    40    43    44   0.23400  1.0 3.0
   45    40    43    49   0.86500  1.0 1.0
   45    40    43    49  -0.17500 -1.0 2.0
   45    40    43    49   0.20800  1.0 3.0
   45    40    43    51   3.75450  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    43   0.62750  1.0 1.0
   42    38    40    43  -0.30950 -1.0 2.0
   42    38    40    43   0.27300  1.0 3.0
   42    38    40    45   3.69350  1.0 1.0
   42    38    40    45  -1.82950 -1.0 2.0
   42    47    53    54   0.23400  1.0 3.0
   42    47    53    59   0.62750  1.0 1.0
   42    47    53    59  -0.30950 -1.0 2.0
   42    47    53    59   0.27300  1.0 3.0
   42    47    53    61   3.18800  1.0 1.0
   42    47    53    61  -1.12350 -1.0 2.0
   42    47    76    72  -0.81800  1.0 1.0
   47    53    59    60   0.15000  1.0 3.0
   47    53    59    65   3.97050  1.0 1.0
   47    53    59    67   0.86500  1.0 1.0
   47    53    59    67  -0.17500 -1.0 2.0
   47    53    59    67   0.20800  1.0 3.0
   47    53    61    62   0.21650  1.0 1.0
   47    53    61    62   0.26250 -1.0 2.0
   47    53    61    62   0.12450  1.0 3.0
   47    53    61    63   0.21650  1.0 1.0
   47    53    61    63   0.26250 -1.0 2.0
   47    53    61    63   0.12450  1.0 3.0
   48    47    53    54   0.15000  1.0 3.0
   48    47    53    59   0.15000  1.0 3.0
   48    47    53    61   0.15000  1.0 3.0
   48    47    76    72   0.37050  1.0 3.0
   53    47    76    72   0.06250  1.0 1.0
   53    47    76    72  -0.01100 -1.0 2.0
   53    47    76    72   0.28050  1.0 3.0
   53    59    65    66   0.15000  1.0 3.0
   53    59   -65    72   0.56750  1.0 1.0
   53    59   -65    72  -0.07550 -1.0 2.0
   53    59   -65    72   0.20000  1.0 3.0
   53    59    65    74   0.86500  1.0 1.0
   53    59    65    74  -0.17500 -1.0 2.0
   53    59    65    74   0.20800  1.0 3.0
   53    59    67    68  -0.11600  1.0 1.0
   53    59    67    68  -0.09450 -1.0 2.0
   53    59    67    68   0.21250  1.0 3.0
   54    53    59    60   0.15000  1.0 3.0
   54    53    59    65   0.15000  1.0 3.0
   54    53    59    67   0.23400  1.0 3.0
   54    53    61    62   0.20000  1.0 3.0
   54    53    61    63   0.20000  1.0 3.0
   59    53    61    62   0.21650  1.0 1.0
   59    53    61    62   0.26250 -1.0 2.0
   59    53    61    62   0.12450  1.0 3.0
   59    53    61    63   0.21650  1.0 1.0
   59    53    61    63   0.26250 -1.0 2.0
   59    53    61    63   0.12450  1.0 3.0
   59    65    72    73   0.15000  1.0 3.0
   59    65    72    76   0.62750  1.0 1.0
   59    65    72    76  -0.30950 -1.0 2.0
   59    65    72    76   0.27300  1.0 3.0
   59    65    72    77   0.56750  1.0 1.0
   59    65    72    77  -0.07550 -1.0 2.0
   59    65    72    77   0.20000  1.0 3.0
   59    65    74    75  -0.11600  1.0 1.0
   59    65    74    75  -0.09450 -1.0 2.0
   59    65    74    75   0.21250  1.0 3.0
   60    59    65    66   0.15000  1.0 3.0
   60    59    65    72   0.15000  1.0 3.0
   60    59    65    74   0.23400  1.0 3.0
   60    59    67    68   0.19450  1.0 3.0
   65    59    67    68  -0.11600  1.0 1.0
   65    59    67    68  -0.09450 -1.0 2.0
   65    59    67    68   0.21250  1.0 3.0
   65    72   -76    47   0.06250  1.0 1.0
   65    72   -76    47  -0.01100 -1.0 2.0
   65    72   -76    47   0.28050  1.0 3.0
   65    72    77    78   0.15000  1.0 3.0
   65    72    77    79   0.15000  1.0 3.0
   65    72    77    80   0.86500  1.0 1.0
   65    72    77    80  -0.17500 -1.0 2.0
   65    72    77    80   0.20800  1.0 3.0
   66    65    72    73   0.15000  1.0 3.0
   66    65    72    76   0.23400  1.0 3.0
   66    65    72    77   0.15000  1.0 3.0
   66    65    74    75   0.19450  1.0 3.0
   72    65    74    75  -0.11600  1.0 1.0
   72    65    74    75  -0.09450 -1.0 2.0
   72    65    74    75   0.21250  1.0 3.0
   72    77    80    81  -0.11600  1.0 1.0
   72    77    80    81  -0.09450 -1.0 2.0
   72    77    80    81   0.21250  1.0 3.0
   73    72    76    47   0.37050  1.0 3.0
   73    72    77    78   0.15000  1.0 3.0
   73    72    77    79   0.15000  1.0 3.0
   73    72    77    80   0.23400  1.0 3.0
   76    47    53    54   0.23400  1.0 3.0
   76    47   -53    59   0.62750  1.0 1.0
   76    47   -53    59  -0.30950 -1.0 2.0
   76    47   -53    59   0.27300  1.0 3.0
   76    47    53    61   3.18800  1.0 1.0
   76    47    53    61  -1.12350 -1.0 2.0
   76    72    77    78   0.23400  1.0 3.0
   76    72    77    79   0.23400  1.0 3.0
   76    72    77    80   3.69350  1.0 1.0
   76    72    77    80  -1.82950 -1.0 2.0
   77    72    76    47   0.06250  1.0 1.0
   77    72    76    47  -0.01100 -1.0 2.0
   77    72    76    47   0.28050  1.0 3.0
   78    77    80    81   0.19450  1.0 3.0
   79    77    80    81   0.19450  1.0 3.0
   74    65    72    73   0.23400  1.0 3.0
   74    65    72    76   3.69350  1.0 1.0
   74    65    72    76  -1.82950 -1.0 2.0
   74    65    72    77   0.86500  1.0 1.0
   74    65    72    77  -0.17500 -1.0 2.0
   74    65    72    77   0.20800  1.0 3.0
   67    59    65    66   0.23400  1.0 3.0
   67    59    65    72   0.86500  1.0 1.0
   67    59    65    72  -0.17500 -1.0 2.0
   67    59    65    72   0.20800  1.0 3.0
   67    59    65    74   3.75450  1.0 1.0
   61    53    59    60   0.15000  1.0 3.0
   61    53    59    65   1.85550  1.0 1.0
   61    53    59    65  -0.84100 -1.0 2.0
   61    53    59    67   5.28650  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
   36    30    35    37  10.50000 -1.0 2.0
END
