* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    161    268     488
    1     0 S   NP   _N1_     1    28.84917    95.27380   -24.23320
    2     1 S   H    _HN1     2     1.02949    77.83028    11.80704
    3     1 S   H    _H1_     3     1.02828    30.28246   176.67734
    4     1 S   H    _H2_     4     1.02787   110.89015   -93.41962
    5     1 S   CT   _CA1     5     1.50111   130.12913   118.35420
    6     5 S   HC   _HA1     6     1.09574   105.19126    86.58313
    7     5 S   CO3  _C1_     7     1.53779   112.45720   -33.64942
    8     7 S   O2Z  _O11     8     1.26372   115.00989   -42.92731
    9     7 S   O2Z  _O12     9     1.26239   114.94117   136.18796
   10     5 S   CT   _CB1    10     1.53075   107.41714  -155.44829
   11    10 S   HC   HB11    11     1.09835   109.35136   -49.77645
   12    10 S   HC   HB12    12     1.09812   110.46048    66.82265
   13    10 S   CT   _CG1    13     1.52999   112.61642  -170.74821
   14    13 S   HC   HG11    14     1.09579   110.65197   -66.07222
   15    13 S   HC   HG12    15     1.09670   109.76774    53.16449
   16    13 S   C    _CD1    16     1.51803   112.17292   173.61386
   17    16 S   O    _OE1    17     1.22742   123.26157     8.01361
   18    16 S   N    _N2_    18     1.38647   111.70982  -172.01023
   19    18 S   H    _HN2    19     1.01580   118.98474     1.39395
   20    18 S   CT1  _CA2    20     1.46202   123.38795   177.35322
   21    20 S   HC   _HA2    21     1.09745   109.30200     4.65896
   22    20 S   C    _C2_    22     1.53605   108.82750  -110.79015
   23    22 S   O    _O2_    23     1.23068   122.27096  -149.16550
   24    20 S   CT   _CB2    32     1.53342   111.59950   126.56839
   25    24 S   HC   HB21    33     1.09492   109.97807    56.65027
   26    24 S   HC   HB22    34     1.09450   109.96765   175.38667
   27    22 S   N    _N3_    24     1.38325   113.79205    38.39865
   28    27 S   H    _HN3    25     1.01567   119.59789    -3.43872
   29    24 S   S    _SG2    35     1.83037   111.25929   -64.54477
   30    27 S   CT   _CA3    26     1.45285   123.24314   177.06408
   31    30 S   HC   HA31    27     1.09549   107.51932   -64.37589
   32    30 S   HC   HA32    28     1.09556   107.98149    52.07097
   33    29 S   CT   _C20    36     1.86953   100.03844  -172.73631
   34    33 S   HC   _H7_    37     1.09611   106.85571    33.40210
   35    30 S   CO3  _C3_    29     1.52966   114.05927   174.05551
   36    35 S   O2Z  _O31    30     1.26380   116.06670    -0.80259
   37    35 S   O2Z  _O32    31     1.26426   114.41539   179.25901
   38    33 S   CM   _C19    38     1.51278   105.97660   -78.39897
   39    38 S   HC   _H22    39     1.08913   117.93636    37.50133
   40    38 S   CMA  _C18    40     1.34328   124.95708  -145.17902
   41    40 S   OM   _O34    41     1.25961   130.72582  -178.69464
   42    40 S   CM   _C17    42     1.45091   117.68661    -0.38104
   43    42 S   HC   _H21    43     1.09077   117.48839  -171.51288
   44    42 S   CM   _C16    44     1.34669   124.10678    10.65724
   45    44 S   CT   _C15    45     1.51030   118.35758   175.72703
   46    45 S   HC   _H19    46     1.09658   109.20388  -105.02333
   47    45 S   HC   _H20    47     1.09722   111.41686    11.53362
   48    45 S   CT   _C14    48     1.51798   112.28024   133.18503
   49    48 S   HC   _H17    49     1.09598   108.33660   175.59673
   50    48 S   HC   _H18    50     1.09767   109.93440   -67.97868
   51    48 S   CT   _C9_    51     1.53116   110.90798    54.21479
   52    51 S   HC   _H5_    52     1.09518   107.65951    59.31708
   53    51 S   CT   _C10    53     1.52891   110.95445   177.96558
   54    53 S   HC   _H6_    54     1.10374   106.83893    64.50514
   55    51 S   CT   _C8_    69     1.57194   110.06487   -60.20726
   56    55 S   HC   _H4_    70     1.10263   106.22907   -54.79570
   57    53 S   CT   _C11    55     1.52661   119.60602   -55.20950
   58    57 S   HC   _H13    56     1.09439   112.68562    71.45542
   59    57 S   HC   _H14    57     1.09550   111.61301   -49.92069
   60    33 S   CT   _C21    71     1.59963   114.66573   153.08028
   61    57 S   CT   _C12    58     1.53441   102.97742  -169.07148
   62    61 S   HC   _H15    59     1.09375   111.12582   -89.67217
   63    61 S   HC   _H16    60     1.09201   111.65055   145.88658
   64    60 S   CT   _C22    72     1.55371   111.69361    30.07877
   65    64 S   HC   _H23    73     1.09319   112.72868   -67.66443
   66    64 S   HC   _H24    74     1.09435   112.85621   172.58526
   67    64 S   HC   _H25    75     1.09710   110.96899    53.38029
   68    61 S   CO4  _C13    61     1.51720   102.86638    26.66328
   69    68 S   O    _O33    62     1.22392   123.87097   178.27649
   70    53 S   CT   _C5_    63     1.53767   111.36875  -176.63949
   71    70 S   CT   _C6_    64     1.51654   106.87252   -67.31733
   72    71 S   HC   _H11    65     1.09941   110.42924   -63.43750
   73    71 S   HC   _H12    66     1.09827   110.79108  -178.48367
   74    70 S   CT   _C4_    78     1.53806   116.37410    58.02661
   75    74 S   HC   _H8_    79     1.09339   112.85192   -63.61945
   76    74 S   HC   _H9_    80     1.09686   110.19572   176.61534
   77    74 S   HC   _H10    81     1.09521   112.33391    58.15508
   78    71 S   CT   _C7_    67     1.54299   111.99273    58.90602
   79    78 S   HC   _H3_    68     1.09367   108.81947    75.17676
   80    78 S   OH   _O35    76     1.42658   105.19121  -169.79271
   81    80 S   HO   _H26    77     0.97256   107.69795   -62.85859
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  17   7   2   1   1   9   4   6   3   9   3  15  11   6   5  12
   5   4  18   8  21   9  15   6  10   6   5   8   7   4   3   4
   2   1   1  10   3  10  10   5   4   4   2   1   1   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    60    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    44    55    60    64  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    44    45    51    78    55    56    60    64    65    66    67  
   38    39    40    44    55    60    64  
   36    37  
   37  
    0  
   39    40    41    42    43    44    55    60    64  
   40    41    42    60  
   41    42    43    44    45    60  
   42    43    44  
   43    44    45    46    47    48    55    60    64  
   44    45    60  
   45    46    47    48    49    50    51    78    55    56    60    64    65    66    67  
   46    47    48    49    50    51    52    53    55    60    64  
   47    48    49    50    51    60  
   48    49    50    51    60  
   49    50    51    52    53    54    57    70    78    55    56    60  
   50    51    52    53    55  
   51    52    53    55  
   52    53    54    57    58    59    61    68    70    71    78    79    55    56    60    64    80    74  
   53    54    57    70    78    55    56    60  
   54    57    58    59    61    62    63    68    69    70    71    72    73    78    55    56    60    74    75    76    77  
   57    58    59    61    68    70    71    55    74  
   56    60    64    65    66    67    80    81    57    70    71    72    73    78    79  
   60    64    80    71    78    79  
   58    59    61    62    63    68    69    70    71    74  
   59    61    62    63    68    70  
   61    62    63    68    70  
   64    65    66    67    80    71    78    79  
   62    63    68    69    70    71    74  
   63    68    69    70  
   68    69    70  
   65    66    67    78  
   66    67  
   67  
    0  
   69    70    71    72    73    78    74    75    76    77  
   70    71    74  
   71    72    73    78    79    80    74    75    76    77  
   72    73    78    79    80    81    74    75    76    77  
   73    78    79    80    74  
   78    79    80    74  
   75    76    77    78  
   76    77  
   77  
    0  
   79    80    81  
   80    81  
   81  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760   0.976300   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   45   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   61   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   71   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   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   317.000  1.510
   33    60   268.000  1.529
   38    39   340.000  1.080
   38    40   465.000  1.376
   40    41   745.000  1.250
   40    42   465.000  1.376
   42    43   340.000  1.080
   42    44   549.000  1.340
   44    45   317.000  1.510
   44    60   317.000  1.510
   45    46   340.000  1.090
   45    47   340.000  1.090
   45    48   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    51   268.000  1.529
   51    52   340.000  1.090
   51    53   268.000  1.529
   51    55   268.000  1.529
   53    54   340.000  1.090
   53    57   268.000  1.529
   53    70   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    61   268.000  1.529
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    68   317.000  1.522
   68    69   570.000  1.229
   68    70   317.000  1.522
   70    71   268.000  1.529
   70    74   268.000  1.529
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    78   268.000  1.529
   78    79   340.000  1.090
   78    55   268.000  1.529
   78    80   320.000  1.410
   55    56   340.000  1.090
   55    60   268.000  1.529
   60    64   268.000  1.529
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   340.000  1.090
   80    81   553.000  0.945
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    60    75.00000  111.63000
   33    38    39    35.00000  117.00000
   33    38    40    70.00000  124.00000
   33    60    44    70.00000  112.02700
   33    60    55    58.35000  112.70000
   33    60    64    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    40    41    65.00000  137.10300
   38    40    42    70.00000  123.01800
   40    38    39    40.00000  120.50800
   40    42    43    40.00000  120.50800
   40    42    44    70.00000  117.34000
   42    40    41    65.00000  137.10300
   42    44    45    70.00000  124.00000
   42    44    60    70.00000  124.00000
   44    42    43    35.00000  120.00000
   44    45    46    35.00000  109.50000
   44    45    47    35.00000  109.50000
   44    45    48    70.00000  112.02700
   44    60    55    70.00000  112.02700
   44    60    64    70.00000  112.02700
   45    48    49    37.50000  110.70000
   45    48    50    37.50000  110.70000
   45    48    51    58.35000  112.70000
   47    45    46    33.00000  107.80000
   48    45    46    37.50000  110.70000
   48    45    47    37.50000  110.70000
   48    51    52    37.50000  110.70000
   48    51    53    58.35000  112.70000
   48    51    55    58.35000  112.70000
   50    48    49    33.00000  107.80000
   51    48    49    37.50000  110.70000
   51    48    50    37.50000  110.70000
   51    53    54    37.50000  110.70000
   51    53    57    58.35000  112.70000
   51    53    70    58.35000  112.70000
   51    55    78    58.35000  112.70000
   51    55    56    37.50000  110.70000
   51    55    60    58.35000  112.70000
   53    51    52    37.50000  110.70000
   53    57    58    37.50000  110.70000
   53    57    59    37.50000  110.70000
   53    57    61    58.35000  112.70000
   53    70    68    63.00000  111.10000
   53    70    71    58.35000  112.70000
   53    70    74    58.35000  112.70000
   57    53    54    37.50000  110.70000
   57    61    62    37.50000  110.70000
   57    61    63    37.50000  110.70000
   57    61    68    63.00000  111.10000
   59    57    58    33.00000  107.80000
   61    57    58    37.50000  110.70000
   61    57    59    37.50000  110.70000
   61    68    69    80.00000  120.40000
   61    68    70    70.00000  116.00000
   63    61    62    33.00000  107.80000
   68    61    62    35.00000  109.50000
   68    61    63    35.00000  109.50000
   68    70    71    63.00000  111.10000
   68    70    74    63.00000  111.10000
   70    53    54    37.50000  110.70000
   70    53    57    58.35000  112.70000
   70    68    69    80.00000  120.40000
   70    71    72    37.50000  110.70000
   70    71    73    37.50000  110.70000
   70    71    78    58.35000  112.70000
   70    74    75    37.50000  110.70000
   70    74    76    37.50000  110.70000
   70    74    77    37.50000  110.70000
   71    78    79    37.50000  110.70000
   71    78    55    58.35000  112.70000
   71    78    80    50.00000  109.50000
   73    71    72    33.00000  107.80000
   78    71    72    37.50000  110.70000
   78    71    73    37.50000  110.70000
   78    55    56    37.50000  110.70000
   78    55    60    58.35000  112.70000
   78    80    81    55.00000  108.50000
   55    51    52    37.50000  110.70000
   55    51    53    58.35000  112.70000
   55    78    79    37.50000  110.70000
   55    60    64    58.35000  112.70000
   60    33    34    37.50000  110.70000
   60    33    38    70.00000  112.02700
   60    44    45    65.00000  117.92700
   60    55    56    37.50000  110.70000
   60    64    65    37.50000  110.70000
   60    64    66    37.50000  110.70000
   60    64    67    37.50000  110.70000
   66    64    65    33.00000  107.80000
   67    64    65    33.00000  107.80000
   67    64    66    33.00000  107.80000
   80    78    79    35.00000  109.50000
   80    78    55    50.00000  109.50000
   74    70    71    58.35000  112.70000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    60   0.01700  1.0 1.0
   24    29    33    60  -0.23550 -1.0 2.0
   24    29    33    60   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   0.00000  1.0 1.0
   29    33    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    60    44   0.56750  1.0 1.0
   29    33    60    44  -0.07550 -1.0 2.0
   29    33    60    44   0.20000  1.0 3.0
   29    33    60    55   0.44750  1.0 1.0
   29    33    60    55  -0.17800 -1.0 2.0
   29    33    60    55   0.20200  1.0 3.0
   29    33    60    64   0.44750  1.0 1.0
   29    33    60    64  -0.17800 -1.0 2.0
   29    33    60    64   0.20200  1.0 3.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    42   7.00000 -1.0 2.0
   33    60    64    65   0.15000  1.0 3.0
   33    60    64    66   0.15000  1.0 3.0
   33    60    64    67   0.15000  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    60    44   0.15000  1.0 3.0
   34    33    60    55   0.15000  1.0 3.0
   34    33    60    64   0.15000  1.0 3.0
   38    33    60    44   0.31000  1.0 1.0
   38    33    60    44   0.14700 -1.0 2.0
   38    33    60    44   0.07550  1.0 3.0
   38    33    60    55   0.34400  1.0 1.0
   38    33    60    55   0.09450 -1.0 2.0
   38    33    60    55   0.11100  1.0 3.0
   38    33    60    64   0.34400  1.0 1.0
   38    33    60    64   0.09450 -1.0 2.0
   38    33    60    64   0.11100  1.0 3.0
   38    40    42    43   7.00000 -1.0 2.0
   38    40   -42    44   7.00000 -1.0 2.0
   39    38    40    41   7.00000 -1.0 2.0
   39    38    40    42   7.00000 -1.0 2.0
   40    42    44    45   7.00000 -1.0 2.0
   40    42    44    60   7.00000 -1.0 2.0
   41    40    42    43   7.00000 -1.0 2.0
   41    40    42    44   7.00000 -1.0 2.0
   42    44    45    46   0.00000  1.0 1.0
   42    44    45    47   0.00000  1.0 1.0
   42    44    45    48   0.09850  1.0 1.0
   42    44    45    48   0.15250 -1.0 2.0
   42    44    45    48  -0.50650  1.0 3.0
   42    44   -60    33   0.09850  1.0 1.0
   42    44   -60    33   0.15250 -1.0 2.0
   42    44   -60    33  -0.50650  1.0 3.0
   42    44    60    55   0.09850  1.0 1.0
   42    44    60    55   0.15250 -1.0 2.0
   42    44    60    55  -0.50650  1.0 3.0
   42    44    60    64   0.09850  1.0 1.0
   42    44    60    64   0.15250 -1.0 2.0
   42    44    60    64  -0.50650  1.0 3.0
   43    42    44    45   7.00000 -1.0 2.0
   43    42    44    60   7.00000 -1.0 2.0
   44    45    48    49   0.15000  1.0 3.0
   44    45    48    50   0.15000  1.0 3.0
   44    45    48    51   0.34400  1.0 1.0
   44    45    48    51   0.09450 -1.0 2.0
   44    45    48    51   0.11100  1.0 3.0
   44    60    64    65   0.15000  1.0 3.0
   44    60    64    66   0.15000  1.0 3.0
   44    60    64    67   0.15000  1.0 3.0
   45    44    60    33   0.46850  1.0 1.0
   45    44    60    33   0.08550 -1.0 2.0
   45    44    60    33   0.09800  1.0 3.0
   45    44    60    55   0.46850  1.0 1.0
   45    44    60    55   0.08550 -1.0 2.0
   45    44    60    55   0.09800  1.0 3.0
   45    44    60    64   0.46850  1.0 1.0
   45    44    60    64   0.08550 -1.0 2.0
   45    44    60    64   0.09800  1.0 3.0
   45    48    51    52   0.15000  1.0 3.0
   45    48    51    53   0.56750  1.0 1.0
   45    48    51    53  -0.07550 -1.0 2.0
   45    48    51    53   0.20000  1.0 3.0
   45    48   -51    55   0.56750  1.0 1.0
   45    48   -51    55  -0.07550 -1.0 2.0
   45    48   -51    55   0.20000  1.0 3.0
   46    45    48    49   0.15000  1.0 3.0
   46    45    48    50   0.15000  1.0 3.0
   46    45    48    51   0.15000  1.0 3.0
   47    45    48    49   0.15000  1.0 3.0
   47    45    48    50   0.15000  1.0 3.0
   47    45    48    51   0.15000  1.0 3.0
   48    51    53    54   0.15000  1.0 3.0
   48    51    53    57   0.56750  1.0 1.0
   48    51    53    57  -0.07550 -1.0 2.0
   48    51    53    57   0.20000  1.0 3.0
   48    51    53    70   0.56750  1.0 1.0
   48    51    53    70  -0.07550 -1.0 2.0
   48    51    53    70   0.20000  1.0 3.0
   48    51    55    78   0.56750  1.0 1.0
   48    51    55    78  -0.07550 -1.0 2.0
   48    51    55    78   0.20000  1.0 3.0
   48    51    55    56   0.15000  1.0 3.0
   48    51    55    60   0.56750  1.0 1.0
   48    51    55    60  -0.07550 -1.0 2.0
   48    51    55    60   0.20000  1.0 3.0
   49    48    51    52   0.15000  1.0 3.0
   49    48    51    53   0.15000  1.0 3.0
   49    48    51    55   0.15000  1.0 3.0
   50    48    51    52   0.15000  1.0 3.0
   50    48    51    53   0.15000  1.0 3.0
   50    48    51    55   0.15000  1.0 3.0
   51    53    57    58   0.15000  1.0 3.0
   51    53    57    59   0.15000  1.0 3.0
   51    53    57    61   0.56750  1.0 1.0
   51    53    57    61  -0.07550 -1.0 2.0
   51    53    57    61   0.20000  1.0 3.0
   51    53    70    68  -0.95700  1.0 1.0
   51    53    70    68  -0.18200 -1.0 2.0
   51    53    70    68   0.29450  1.0 3.0
   51    53    70    71   0.56750  1.0 1.0
   51    53    70    71  -0.07550 -1.0 2.0
   51    53    70    71   0.20000  1.0 3.0
   51    53    70    74   0.56750  1.0 1.0
   51    53    70    74  -0.07550 -1.0 2.0
   51    53    70    74   0.20000  1.0 3.0
   51    55    60    33   0.56750  1.0 1.0
   51    55    60    33  -0.07550 -1.0 2.0
   51    55    60    33   0.20000  1.0 3.0
   51    55   -60    44   0.34400  1.0 1.0
   51    55   -60    44   0.09450 -1.0 2.0
   51    55   -60    44   0.11100  1.0 3.0
   51    55    60    64   0.56750  1.0 1.0
   51    55    60    64  -0.07550 -1.0 2.0
   51    55    60    64   0.20000  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    57   0.15000  1.0 3.0
   52    51    53    70   0.15000  1.0 3.0
   52    51    55    78   0.15000  1.0 3.0
   52    51    55    56   0.15000  1.0 3.0
   52    51    55    60   0.15000  1.0 3.0
   53    51    55    78   0.56750  1.0 1.0
   53    51    55    78  -0.07550 -1.0 2.0
   53    51    55    78   0.20000  1.0 3.0
   53    51    55    56   0.15000  1.0 3.0
   53    51    55    60   0.56750  1.0 1.0
   53    51    55    60  -0.07550 -1.0 2.0
   53    51    55    60   0.20000  1.0 3.0
   53    57    61    62   0.15000  1.0 3.0
   53    57    61    63   0.15000  1.0 3.0
   53    57   -61    68  -0.95700  1.0 1.0
   53    57   -61    68  -0.18200 -1.0 2.0
   53    57   -61    68   0.29450  1.0 3.0
   53    70    71    72   0.15000  1.0 3.0
   53    70    71    73   0.15000  1.0 3.0
   53    70   -71    78   0.56750  1.0 1.0
   53    70   -71    78  -0.07550 -1.0 2.0
   53    70   -71    78   0.20000  1.0 3.0
   53    70    74    75   0.15000  1.0 3.0
   53    70    74    76   0.15000  1.0 3.0
   53    70    74    77   0.15000  1.0 3.0
   54    53    57    58   0.15000  1.0 3.0
   54    53    57    59   0.15000  1.0 3.0
   54    53    57    61   0.15000  1.0 3.0
   54    53    70    68  -0.11250  1.0 3.0
   54    53    70    71   0.15000  1.0 3.0
   54    53    70    74   0.15000  1.0 3.0
   57    53   -70    68  -0.95700  1.0 1.0
   57    53   -70    68  -0.18200 -1.0 2.0
   57    53   -70    68   0.29450  1.0 3.0
   57    53    70    71   0.56750  1.0 1.0
   57    53    70    71  -0.07550 -1.0 2.0
   57    53    70    71   0.20000  1.0 3.0
   57    53    70    74   0.56750  1.0 1.0
   57    53    70    74  -0.07550 -1.0 2.0
   57    53    70    74   0.20000  1.0 3.0
   57    61    68    69   0.30150 -1.0 2.0
   57    61   -68    70   0.60050  1.0 1.0
   57    61   -68    70   0.05600 -1.0 2.0
   57    61   -68    70   0.26150  1.0 3.0
   58    57    61    62   0.15000  1.0 3.0
   58    57    61    63   0.15000  1.0 3.0
   58    57    61    68  -0.11250  1.0 3.0
   59    57    61    62   0.15000  1.0 3.0
   59    57    61    63   0.15000  1.0 3.0
   59    57    61    68  -0.11250  1.0 3.0
   61    68   -70    53   0.60050  1.0 1.0
   61    68   -70    53   0.05600 -1.0 2.0
   61    68   -70    53   0.26150  1.0 3.0
   61    68    70    71   0.60050  1.0 1.0
   61    68    70    71   0.05600 -1.0 2.0
   61    68    70    71   0.26150  1.0 3.0
   61    68    70    74   0.60050  1.0 1.0
   61    68    70    74   0.05600 -1.0 2.0
   61    68    70    74   0.26150  1.0 3.0
   62    61    68    69   0.00000  1.0 1.0
   62    61    68    70   0.00000  1.0 1.0
   63    61    68    69   0.00000  1.0 1.0
   63    61    68    70   0.00000  1.0 1.0
   68    70    71    72  -0.11250  1.0 3.0
   68    70    71    73  -0.11250  1.0 3.0
   68    70    71    78  -0.95700  1.0 1.0
   68    70    71    78  -0.18200 -1.0 2.0
   68    70    71    78   0.29450  1.0 3.0
   68    70    74    75  -0.11250  1.0 3.0
   68    70    74    76  -0.11250  1.0 3.0
   68    70    74    77  -0.11250  1.0 3.0
   69    68    70    53   0.30150 -1.0 2.0
   69    68    70    71   0.30150 -1.0 2.0
   69    68    70    74   0.30150 -1.0 2.0
   70    53    57    58   0.15000  1.0 3.0
   70    53    57    59   0.15000  1.0 3.0
   70    53   -57    61   0.56750  1.0 1.0
   70    53   -57    61  -0.07550 -1.0 2.0
   70    53   -57    61   0.20000  1.0 3.0
   70    71    78    79   0.15000  1.0 3.0
   70    71    78    55   0.56750  1.0 1.0
   70    71    78    55  -0.07550 -1.0 2.0
   70    71    78    55   0.20000  1.0 3.0
   70    71    78    80   0.86500  1.0 1.0
   70    71    78    80  -0.17500 -1.0 2.0
   70    71    78    80   0.20800  1.0 3.0
   71    70    74    75   0.15000  1.0 3.0
   71    70    74    76   0.15000  1.0 3.0
   71    70    74    77   0.15000  1.0 3.0
   71    78   -55    51   0.56750  1.0 1.0
   71    78   -55    51  -0.07550 -1.0 2.0
   71    78   -55    51   0.20000  1.0 3.0
   71    78    55    56   0.15000  1.0 3.0
   71    78    55    60   0.56750  1.0 1.0
   71    78    55    60  -0.07550 -1.0 2.0
   71    78    55    60   0.20000  1.0 3.0
   71    78    80    81  -0.11600  1.0 1.0
   71    78    80    81  -0.09450 -1.0 2.0
   71    78    80    81   0.21250  1.0 3.0
   72    71    78    79   0.15000  1.0 3.0
   72    71    78    55   0.15000  1.0 3.0
   72    71    78    80   0.23400  1.0 3.0
   73    71    78    79   0.15000  1.0 3.0
   73    71    78    55   0.15000  1.0 3.0
   73    71    78    80   0.23400  1.0 3.0
   78    55    60    33   0.56750  1.0 1.0
   78    55    60    33  -0.07550 -1.0 2.0
   78    55    60    33   0.20000  1.0 3.0
   78    55    60    44   0.34400  1.0 1.0
   78    55    60    44   0.09450 -1.0 2.0
   78    55    60    44   0.11100  1.0 3.0
   78    55    60    64   0.56750  1.0 1.0
   78    55    60    64  -0.07550 -1.0 2.0
   78    55    60    64   0.20000  1.0 3.0
   79    78    55    51   0.15000  1.0 3.0
   79    78    55    56   0.15000  1.0 3.0
   79    78    55    60   0.15000  1.0 3.0
   79    78    80    81   0.19450  1.0 3.0
   55    51    53    54   0.15000  1.0 3.0
   55    51    53    57   0.56750  1.0 1.0
   55    51    53    57  -0.07550 -1.0 2.0
   55    51    53    57   0.20000  1.0 3.0
   55    51   -53    70   0.56750  1.0 1.0
   55    51   -53    70  -0.07550 -1.0 2.0
   55    51   -53    70   0.20000  1.0 3.0
   55    78    80    81  -0.11600  1.0 1.0
   55    78    80    81  -0.09450 -1.0 2.0
   55    78    80    81   0.21250  1.0 3.0
   55    60    64    65   0.15000  1.0 3.0
   55    60    64    66   0.15000  1.0 3.0
   55    60    64    67   0.15000  1.0 3.0
   56    55    60    33   0.15000  1.0 3.0
   56    55    60    44   0.15000  1.0 3.0
   56    55    60    64   0.15000  1.0 3.0
   60    33    38    39   0.00000  1.0 1.0
   60    33   -38    40   0.09850  1.0 1.0
   60    33   -38    40   0.15250 -1.0 2.0
   60    33   -38    40  -0.50650  1.0 3.0
   60    44    45    46   0.34800  1.0 3.0
   60    44    45    47   0.34800  1.0 3.0
   60    44   -45    48   0.46850  1.0 1.0
   60    44   -45    48   0.08550 -1.0 2.0
   60    44   -45    48   0.09800  1.0 3.0
   80    78    55    51   0.86500  1.0 1.0
   80    78    55    51  -0.17500 -1.0 2.0
   80    78    55    51   0.20800  1.0 3.0
   80    78    55    56   0.23400  1.0 3.0
   80    78    55    60   0.86500  1.0 1.0
   80    78    55    60  -0.17500 -1.0 2.0
   80    78    55    60   0.20800  1.0 3.0
   74    70    71    72   0.15000  1.0 3.0
   74    70    71    73   0.15000  1.0 3.0
   74    70    71    78   0.56750  1.0 1.0
   74    70    71    78  -0.07550 -1.0 2.0
   74    70    71    78   0.20000  1.0 3.0
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
   33    39    38    40   1.10000 -1.0 2.0
   42    41    40    38   1.10000 -1.0 2.0
   40    43    42    44   1.10000 -1.0 2.0
   45    60    44    42   1.10000 -1.0 2.0
   61    70    68    69  10.50000 -1.0 2.0
END
