* LIGAND DATABASE FILE (OPLS2005)
*
001      80    84    155    259     458
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02055    33.24179   154.24192
    3     1 S   H    _H1_     3     1.02120    86.94351   -74.01632
    4     1 S   H    _H2_     4     1.01995    93.40922    34.58290
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    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     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08639   110.43529    58.98053
   26    24 S   HC   HB22    34     1.08669   109.83319   178.96297
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C23    36     1.83685   100.35237   159.99888
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CM   _C12    37     1.48216   110.12824   -80.02581
   38    33 S   CT   _C22    75     1.53327   108.10704   158.68019
   39    38 S   HC   _H42    76     1.09692   111.79821   -59.15958
   40    38 S   HC   _H43    77     1.09807   110.38071    58.25589
   41    38 S   HC   _H44    78     1.09684   112.38459   178.42778
   42    33 S   OH   _O25    79     1.42958   111.21984    41.16168
   43    42 S   HO   _H46    80     0.97190   107.42655   178.27229
   44    37 S   CMA  _C13    38     1.35308   131.48424   120.37421
   45    44 S   OM   _O23    39     1.25673   132.56211    -1.34100
   46    44 S   NE   _N22    40     1.40622   111.15715   179.23204
   47    46 S   CT1  _C17    41     1.46336   111.98787     7.16237
   48    47 S   HC   _H34    42     1.09792   108.70223   103.90245
   49    37 S   CO4  _C14    43     1.48923   122.44042   -59.15382
   50    49 S   O    _O24    44     1.21990   124.32488    -2.44473
   51    47 S   CTH  _C16    45     1.51633   104.99123  -137.24643
   52    51 S   HC   _H33    46     1.09757   110.10839  -154.96766
   53    51 S   C5M  _C10    47     1.49934   118.53201    80.77419
   54    51 S   CT   _C18    64     1.58381    99.72143   -39.71753
   55    54 S   HC   _H35    65     1.10170   105.92695   -75.32902
   56    53 S   C5N  _C7_    48     1.37605   134.60906    47.73726
   57    56 S   HA   _H30    49     1.08016   132.28099    -1.73133
   58    46 S   CT   _C19    66     1.47864   134.16505  -154.70409
   59    56 S   NA   _N21    50     1.38052   108.23890   177.79744
   60    59 S   H    _H45    51     1.01172   124.69172   179.81655
   61    58 S   CT   _C20    67     1.53564   109.77584   -86.06175
   62    61 S   HC   _H36    68     1.08540   109.40218    68.54959
   63    61 S   HC   _H37    69     1.08597   109.40756   -51.45148
   64    61 S   HC   _H38    70     1.08629   109.35048  -171.45415
   65    58 S   CT   _C21    71     1.53667   111.76750    35.39005
   66    65 S   HC   _H39    72     1.08569   109.34359   -64.56123
   67    65 S   HC   _H40    73     1.08621   109.29250   175.54790
   68    65 S   HC   _H41    74     1.08523   109.33930    55.50976
   69    59 S   CN   _C11    52     1.37597   110.27270    -1.68284
   70    69 S   CA   _C6_    53     1.39547   132.81022  -178.91231
   71    70 S   HA   _H29    54     1.08425   121.88554    -0.24309
   72    70 S   CA   _C4_    55     1.40470   116.75297   179.29114
   73    72 S   HA   _H27    56     1.08796   119.01986  -179.59700
   74    72 S   CA   _C5_    57     1.40182   121.92531     0.32626
   75    74 S   HA   _H28    58     1.08657   119.44092  -179.75213
   76    74 S   CA   _C9_    59     1.39826   120.48968     0.49059
   77    53 S   CR3  _C8_    60     1.41529   119.33603  -136.68932
   78    76 S   CT   _C15    61     1.50474   124.95696  -179.04203
   79    78 S   HC   _H31    62     1.09512   110.79698   -36.93250
   80    78 S   HC   _H32    63     1.09827   107.10761    79.50602
  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
  13   2   1   1  15   7   3   2   1   3   1  11   4  19  14   7
   6   1  16   7  13  17   7   7   4  12   7   3   8   3   2   1
   4   2   1   1   8   7   4   6   3   6   3   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    44    49    38    39    40    41    42    43  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    44    45    46    47    49    50    38    39    40    41    42    43  
   35    36  
   36  
    0  
   44    45    46    47    48    49    50    51    58    38    39    40    41    42    43  
   39    40    41    42    43    44    49  
   40    41    42  
   41    42  
   42  
   43    44    49  
    0  
   45    46    47    48    49    50    51    54    58    61    65  
   46    47    49    58  
   47    48    49    50    51    52    53    78    54    55    58    61    62    63    64    65    66    67    68  
   48    49    50    51    52    53    56    77    78    54    55    58    61    65  
   49    50    51    52    53    54    58  
   50    51    52    53    54    58  
   51  
   52    53    56    57    59    69    76    77    78    79    80    54    55    58    61    65  
   53    56    77    78    54    55    58  
   56    57    59    60    69    70    74    76    77    78    54    55    58  
   55    58    61    62    63    64    65    66    67    68    56    74    76    77    78    79    80  
   58    61    65    76    78    79    80  
   57    59    60    69    70    76    77  
   59    60    69    77  
   61    62    63    64    65    66    67    68    76    78    79    80  
   60    69    70    71    72    76    77  
   69    70    77  
   62    63    64    65    66    67    68    78  
   63    64    65  
   64    65  
   65  
   66    67    68    78  
   67    68  
   68  
    0  
   70    71    72    73    74    76    77    78  
   71    72    73    74    75    76    77  
   72    73    74    77  
   73    74    75    76    77    78  
   74    75    76  
   75    76    77    78    79    80  
   76    77    78  
   77    78    79    80  
   78    79    80  
   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   0.432500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   44   3.5500   0.0760   0.497600   2.0020   1.7750   0.023028004  -0.852763146
   45   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   46   3.2500   0.1700  -0.880300   1.9050   1.6860   0.051222218  -2.220205820
   47   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   49   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5500   0.0700   0.075000   2.5000   1.7750   0.001000000  -0.843144165
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   57   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   58   3.5000   0.0660   0.235300   1.9750   1.7500   0.005000000  -0.741685710
   59   3.2500   0.1700  -0.570000   1.8650   1.6500   0.001000000  -0.511443539
   60   0.5000   0.0300   0.420000   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0700   0.130000   2.5000   1.7750   0.001000000  -0.843144165
   70   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   71   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   72   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   74   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   75   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   76   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   77   3.5500   0.0700  -0.055000   2.5000   1.7750   0.001000000  -0.843144165
   78   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    38   268.000  1.529
   33    42   320.000  1.410
   37    44   465.000  1.376
   37    49   320.000  1.462
   44    45   745.000  1.250
   44    46   415.000  1.382
   46    47   382.000  1.448
   46    58   382.000  1.448
   47    48   340.000  1.090
   47    49   255.000  1.522
   47    51   268.000  1.529
   49    50   570.000  1.229
   51    52   340.000  1.090
   51    53   317.000  1.495
   51    54   268.000  1.529
   53    56   546.000  1.352
   53    77   440.000  1.409
   56    57   367.000  1.080
   56    59   427.000  1.381
   59    60   434.000  1.010
   59    69   450.000  1.364
   69    70   485.000  1.374
   69    77   480.000  1.377
   70    71   367.000  1.080
   70    72   469.000  1.400
   72    73   367.000  1.080
   72    74   469.000  1.400
   74    75   367.000  1.080
   74    76   469.000  1.400
   76    77   490.000  1.398
   76    78   317.000  1.510
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    54   268.000  1.529
   54    55   340.000  1.090
   54    58   268.000  1.529
   58    61   268.000  1.529
   58    65   268.000  1.529
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    38    75.00000  111.63000
   29    33    42    85.00000  114.68000
   33    37    44    70.00000  124.00000
   33    37    49    65.00000  116.34900
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    55.00000  108.50000
   37    44    45    65.00000  137.10300
   37    44    46    75.00000  114.40000
   37    49    47    65.00000  118.62400
   37    49    50    80.00000  123.72100
   44    46    47    50.00000  121.00000
   44    46    58    50.00000  121.00000
   46    44    45   105.00000  113.92000
   46    47    48    35.00000  109.50000
   46    47    49    80.00000  111.64100
   46    47    51    80.00000  109.70000
   46    58    54    80.00000  111.61500
   46    58    61    80.00000  111.61500
   46    58    65    80.00000  111.61500
   47    49    50    75.00000  123.42600
   47    51    52    37.50000  110.70000
   47    51    53    63.00000  115.60000
   47    51    54    58.35000  112.70000
   49    37    44    60.00000  125.92000
   49    47    48    45.00000  110.09800
   51    47    48    37.50000  110.70000
   51    47    49    63.00000  111.10000
   51    53    56    70.00000  125.00000
   51    53    77    80.00000  105.07000
   51    54    78    58.35000  112.70000
   51    54    55    37.50000  110.70000
   51    54    58    58.35000  112.70000
   53    51    52    35.00000  109.50000
   53    56    57    35.00000  120.00000
   53    56    59    70.00000  108.70000
   53    77    69    70.00000  117.96600
   53    77    76    60.00000  130.80000
   56    59    60    35.00000  120.00000
   56    59    69    70.00000  114.00000
   59    56    57    35.00000  121.60000
   59    69    70    65.00000  126.13900
   59    69    77    90.00000  107.25500
   69    59    60    35.00000  121.00000
   69    70    71    40.00000  120.02000
   69    70    72    65.00000  119.97700
   69    77    76    70.00000  117.96600
   70    72    73    35.00000  120.00000
   70    72    74    63.00000  120.00000
   72    70    71    35.00000  120.00000
   72    74    75    35.00000  120.00000
   72    74    76    63.00000  120.00000
   74    72    73    35.00000  120.00000
   74    76    77    70.00000  112.88000
   74    76    78    70.00000  120.00000
   76    74    75    35.00000  120.00000
   76    78    79    35.00000  109.50000
   76    78    80    35.00000  109.50000
   76    78    54    70.00000  112.17500
   77    53    56    75.00000  116.72000
   77    69    70    70.00000  112.88000
   78    76    77    80.00000  105.07000
   78    54    55    37.50000  110.70000
   78    54    58    58.35000  112.70000
   80    78    79    33.00000  107.80000
   54    51    52    37.50000  110.70000
   54    51    53    70.00000  112.17500
   54    78    79    37.50000  110.70000
   54    78    80    37.50000  110.70000
   54    58    61    58.35000  112.70000
   54    58    65    58.35000  112.70000
   58    46    47    50.00000  115.00000
   58    54    55    37.50000  110.70000
   58    61    62    37.50000  110.70000
   58    61    63    37.50000  110.70000
   58    61    64    37.50000  110.70000
   58    65    66    37.50000  110.70000
   58    65    67    37.50000  110.70000
   58    65    68    37.50000  110.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   65    58    61    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   38    33    37    70.00000  112.02700
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    37    90.00000  110.39200
   42    33    38    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  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    42   0.13850  1.0 1.0
   24    29    33    42  -1.34450 -1.0 2.0
   24    29    33    42   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    44   0.42700  1.0 1.0
   29    33    37    44  -0.70350 -1.0 2.0
   29    33    37    44  -0.43150  1.0 3.0
   29    33    37    49   0.09700  1.0 1.0
   29    33    37    49   0.15600 -1.0 2.0
   29    33    37    49  -0.50800  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.35600  1.0 1.0
   29    33    42    43  -0.10750 -1.0 2.0
   29    33    42    43  -0.54400  1.0 3.0
   33    37    44    45   7.00000 -1.0 2.0
   33    37    44    46   7.00000 -1.0 2.0
   33    37    49    47   0.25700  1.0 1.0
   33    37    49    47   0.66200 -1.0 2.0
   33    37    49    47   0.04450  1.0 3.0
   33    37    49    50  -0.64400  1.0 1.0
   33    37    49    50   0.26850 -1.0 2.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    38    41   0.15000  1.0 3.0
   37    33    42    43  -0.07800  1.0 1.0
   37    33    42    43  -0.21500 -1.0 2.0
   37    33    42    43  -0.03150  1.0 3.0
   37    44   -46    47  -0.54700  1.0 1.0
   37    44   -46    47   1.23000 -1.0 2.0
   37    44    46    58  -0.54700  1.0 1.0
   37    44    46    58   1.23000 -1.0 2.0
   44    37   -49    47  -0.33500  1.0 1.0
   44    37   -49    47   1.06600 -1.0 2.0
   44    37   -49    47  -0.14000  1.0 3.0
   44    37    49    50   1.00000 -1.0 2.0
   44    46    47    48   0.00000  1.0 1.0
   44    46   -47    49  -0.12500  1.0 1.0
   44    46   -47    49  -0.12500 -1.0 2.0
   44    46   -47    49   0.25000  1.0 3.0
   44    46    47    51   0.25450  1.0 1.0
   44    46    47    51  -0.61700 -1.0 2.0
   44    46    47    51  -0.23550  1.0 3.0
   44    46    58    54   0.25450  1.0 1.0
   44    46    58    54  -0.61700 -1.0 2.0
   44    46    58    54  -0.23550  1.0 3.0
   44    46    58    61   0.25450  1.0 1.0
   44    46    58    61  -0.61700 -1.0 2.0
   44    46    58    61  -0.23550  1.0 3.0
   44    46    58    65   0.25450  1.0 1.0
   44    46    58    65  -0.61700 -1.0 2.0
   44    46    58    65  -0.23550  1.0 3.0
   45    44    46    47   1.00000 -1.0 2.0
   45    44    46    58   1.00000 -1.0 2.0
   46    47   -49    37   0.65300  1.0 1.0
   46    47   -49    37  -0.03850 -1.0 2.0
   46    47   -49    37   0.33900  1.0 3.0
   46    47    49    50   0.00000  1.0 1.0
   46    47    51    52   0.23200  1.0 3.0
   46    47    51    53  -0.64700  1.0 1.0
   46    47    51    53   0.28100 -1.0 2.0
   46    47    51    53   0.04700  1.0 3.0
   46    47   -51    54   1.26750  1.0 1.0
   46    47   -51    54  -0.00950 -1.0 2.0
   46    47   -51    54   0.30600  1.0 3.0
   46    58    61    62   0.22950  1.0 3.0
   46    58    61    63   0.22950  1.0 3.0
   46    58    61    64   0.22950  1.0 3.0
   46    58    65    66   0.22950  1.0 3.0
   46    58    65    67   0.22950  1.0 3.0
   46    58    65    68   0.22950  1.0 3.0
   47    46   -58    54   0.00000  1.0 1.0
   47    46    58    61   0.00000  1.0 1.0
   47    46    58    65   0.00000  1.0 1.0
   47    51    53    56  -0.35700  1.0 1.0
   47    51    53    77   0.00000  1.0 1.0
   47    51    54    78   0.56750  1.0 1.0
   47    51    54    78  -0.07550 -1.0 2.0
   47    51    54    78   0.20000  1.0 3.0
   47    51    54    55   0.15000  1.0 3.0
   47    51   -54    58   0.56750  1.0 1.0
   47    51   -54    58  -0.07550 -1.0 2.0
   47    51   -54    58   0.20000  1.0 3.0
   48    47    49    37   0.00000  1.0 1.0
   48    47    49    50   0.00000  1.0 1.0
   48    47    51    52   0.15000  1.0 3.0
   48    47    51    53   0.23100  1.0 3.0
   48    47    51    54   0.15000  1.0 3.0
   49    37    44    45   7.00000 -1.0 2.0
   49    37   -44    46   7.00000 -1.0 2.0
   49    47    51    52  -0.03800  1.0 3.0
   49    47    51    53  -0.52900  1.0 1.0
   49    47    51    53  -0.31250 -1.0 2.0
   49    47    51    54  -0.84850  1.0 1.0
   49    47    51    54  -0.22800 -1.0 2.0
   49    47    51    54   0.29250  1.0 3.0
   51    47    49    37   0.65300  1.0 1.0
   51    47    49    37  -0.03850 -1.0 2.0
   51    47    49    37   0.33900  1.0 3.0
   51    47    49    50   0.00000  1.0 1.0
   51    53    56    57   6.52500 -1.0 2.0
   51    53    56    59   6.52500 -1.0 2.0
   51    53    77    69   3.62500 -1.0 2.0
   51    53    77    76   3.62500 -1.0 2.0
   51    54   -58    46   1.26750  1.0 1.0
   51    54   -58    46  -0.00950 -1.0 2.0
   51    54   -58    46   0.30600  1.0 3.0
   51    54    58    61   0.56750  1.0 1.0
   51    54    58    61  -0.07550 -1.0 2.0
   51    54    58    61   0.20000  1.0 3.0
   51    54    58    65   0.56750  1.0 1.0
   51    54    58    65  -0.07550 -1.0 2.0
   51    54    58    65   0.20000  1.0 3.0
   52    51    53    56  -0.24000  1.0 3.0
   52    51    53    77   0.00000  1.0 1.0
   52    51    54    78   0.15000  1.0 3.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    58   0.15000  1.0 3.0
   53    51    54    78  -0.03700  1.0 1.0
   53    51    54    78   0.37200 -1.0 2.0
   53    51    54    78  -0.47300  1.0 3.0
   53    51    54    55   0.43200  1.0 3.0
   53    51    54    58  -0.03700  1.0 1.0
   53    51    54    58   0.37200 -1.0 2.0
   53    51    54    58  -0.47300  1.0 3.0
   53    56    59    60   1.50000 -1.0 2.0
   53    56   -59    69   3.62500 -1.0 2.0
   56    53   -77    69   3.62500 -1.0 2.0
   56    53    77    76   3.62500 -1.0 2.0
   56    59    69    70   3.62500 -1.0 2.0
   56    59   -69    77   3.62500 -1.0 2.0
   57    56    59    60   1.50000 -1.0 2.0
   57    56    59    69   3.62500 -1.0 2.0
   59    69    70    71   3.62500 -1.0 2.0
   59    69    70    72   3.62500 -1.0 2.0
   59    69   -77    53   3.62500 -1.0 2.0
   59    69    77    76   3.62500 -1.0 2.0
   60    59    69    70   2.00000 -1.0 2.0
   60    59    69    77   2.00000 -1.0 2.0
   69    70    72    73   3.62500 -1.0 2.0
   69    70    72    74   3.62500 -1.0 2.0
   70    69    77    53   3.62500 -1.0 2.0
   70    69    77    76   3.62500 -1.0 2.0
   70    72    74    75   3.62500 -1.0 2.0
   70    72   -74    76   3.62500 -1.0 2.0
   71    70    72    73   3.62500 -1.0 2.0
   71    70    72    74   3.62500 -1.0 2.0
   72    74    76    77   3.62500 -1.0 2.0
   72    74    76    78   3.62500 -1.0 2.0
   73    72    74    75   3.62500 -1.0 2.0
   73    72    74    76   3.62500 -1.0 2.0
   74    76    77    53   3.62500 -1.0 2.0
   74    76   -77    69   3.62500 -1.0 2.0
   74    76    78    79   0.00000  1.0 1.0
   74    76    78    80   0.00000  1.0 1.0
   74    76    78    54   0.04150 -1.0 2.0
   75    74    76    77   3.62500 -1.0 2.0
   75    74    76    78   3.62500 -1.0 2.0
   76    78   -54    51  -0.03700  1.0 1.0
   76    78   -54    51   0.37200 -1.0 2.0
   76    78   -54    51  -0.47300  1.0 3.0
   76    78    54    55   0.43200  1.0 3.0
   76    78    54    58  -0.03700  1.0 1.0
   76    78    54    58   0.37200 -1.0 2.0
   76    78    54    58  -0.47300  1.0 3.0
   77    53    56    57   3.62500 -1.0 2.0
   77    53   -56    59   3.62500 -1.0 2.0
   77    69    70    71   3.62500 -1.0 2.0
   77    69   -70    72   3.62500 -1.0 2.0
   77    76    78    79   0.00000  1.0 1.0
   77    76    78    80   0.00000  1.0 1.0
   77    76    78    54   0.04150 -1.0 2.0
   78    76   -77    53   3.62500 -1.0 2.0
   78    76    77    69   3.62500 -1.0 2.0
   78    54    58    46   1.26750  1.0 1.0
   78    54    58    46  -0.00950 -1.0 2.0
   78    54    58    46   0.30600  1.0 3.0
   78    54    58    61   0.56750  1.0 1.0
   78    54    58    61  -0.07550 -1.0 2.0
   78    54    58    61   0.20000  1.0 3.0
   78    54    58    65   0.56750  1.0 1.0
   78    54    58    65  -0.07550 -1.0 2.0
   78    54    58    65   0.20000  1.0 3.0
   79    78    54    51   0.15000  1.0 3.0
   79    78    54    55   0.15000  1.0 3.0
   79    78    54    58   0.15000  1.0 3.0
   80    78    54    51   0.15000  1.0 3.0
   80    78    54    55   0.15000  1.0 3.0
   80    78    54    58   0.15000  1.0 3.0
   54    51    53    56   0.04150 -1.0 2.0
   54    51   -53    77   0.04150 -1.0 2.0
   54    58    61    62   0.15000  1.0 3.0
   54    58    61    63   0.15000  1.0 3.0
   54    58    61    64   0.15000  1.0 3.0
   54    58    65    66   0.15000  1.0 3.0
   54    58    65    67   0.15000  1.0 3.0
   54    58    65    68   0.15000  1.0 3.0
   55    54    58    46   0.22950  1.0 3.0
   55    54    58    61   0.15000  1.0 3.0
   55    54    58    65   0.15000  1.0 3.0
   58    46    47    48   0.00000  1.0 1.0
   58    46    47    49   0.00000  1.0 1.0
   58    46   -47    51   0.00000  1.0 1.0
   61    58    65    66   0.15000  1.0 3.0
   61    58    65    67   0.15000  1.0 3.0
   61    58    65    68   0.15000  1.0 3.0
   65    58    61    62   0.15000  1.0 3.0
   65    58    61    63   0.15000  1.0 3.0
   65    58    61    64   0.15000  1.0 3.0
   38    33    37    44   0.09850  1.0 1.0
   38    33    37    44   0.15250 -1.0 2.0
   38    33    37    44  -0.50650  1.0 3.0
   38    33    37    49   0.09700  1.0 1.0
   38    33    37    49   0.15600 -1.0 2.0
   38    33    37    49  -0.50800  1.0 3.0
   38    33    42    43  -0.11600  1.0 1.0
   38    33    42    43  -0.09450 -1.0 2.0
   38    33    42    43   0.21250  1.0 3.0
   42    33    37    44   0.67800  1.0 1.0
   42    33    37    44   0.47050 -1.0 2.0
   42    33    37    44  -0.62500  1.0 3.0
   42    33    37    49   0.09700  1.0 1.0
   42    33    37    49   0.15600 -1.0 2.0
   42    33    37    49  -0.50800  1.0 3.0
   42    33    38    39   0.23400  1.0 3.0
   42    33    38    40   0.23400  1.0 3.0
   42    33    38    41   0.23400  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
   36    30    34    35  10.50000 -1.0 2.0
   33    49    37    44   1.10000 -1.0 2.0
   46    45    44    37   1.10000 -1.0 2.0
   58    44    46    47   1.00000 -1.0 2.0
   37    47    49    50  10.50000 -1.0 2.0
   56    77    53    51   4.00000 -1.0 2.0
   59    57    56    53   1.10000 -1.0 2.0
   60    56    59    69   1.00000 -1.0 2.0
   70    77    69    59   4.00000 -1.0 2.0
   72    71    70    69   1.10000 -1.0 2.0
   74    73    72    70   1.10000 -1.0 2.0
   76    75    74    72   1.10000 -1.0 2.0
   77    78    76    74   4.00000 -1.0 2.0
   69    76    77    53   4.00000 -1.0 2.0
END
