* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    158    247     468
    1     0 S   NP   _N1_     1    29.52597    92.74798   -17.54423
    2     1 S   H    _HN1     2     1.02796    97.80104   -25.83720
    3     1 S   H    _H1_     3     1.03289   129.46605    94.30600
    4     1 S   H    _H2_     4     1.02784    22.45910    93.06493
    5     1 S   CT   _CA1     5     1.49981    98.31396  -140.01465
    6     5 S   HC   _HA1     6     1.09572   105.21749    41.57320
    7     5 S   CO3  _C1_     7     1.53782   112.51314   -78.71532
    8     7 S   O2Z  _O11     8     1.26340   115.21063   -48.43067
    9     7 S   O2Z  _O12     9     1.26256   114.83943   130.81238
   10     5 S   CT   _CB1    10     1.52996   107.43847   159.40807
   11    10 S   HC   HB11    11     1.09832   109.50855   -50.91151
   12    10 S   HC   HB12    12     1.09721   110.19374    65.46997
   13    10 S   CT   _CG1    13     1.52958   112.83610  -172.09465
   14    13 S   HC   HG11    14     1.09579   111.19007   -66.58148
   15    13 S   HC   HG12    15     1.09605   110.58401    52.68515
   16    13 S   C    _CD1    16     1.51477   110.56689   172.39940
   17    16 S   O    _OE1    17     1.22844   121.71409  -104.94951
   18    16 S   N    _N2_    18     1.38307   112.93741    74.15088
   19    18 S   H    _HN2    19     1.01568   119.05250     6.30158
   20    18 S   CT1  _CA2    20     1.45852   123.00869   179.84934
   21    20 S   HC   _HA2    21     1.09723   108.99051    20.90314
   22    20 S   C    _C2_    22     1.52865   107.10199   -96.29617
   23    22 S   O    _O2_    23     1.22954   122.90337   -27.11521
   24    20 S   CT   _CB2    32     1.53235   112.07132   143.94268
   25    24 S   HC   HB21    33     1.09596   110.00570    54.91431
   26    24 S   HC   HB22    34     1.09461   110.26447   173.93864
   27    22 S   N    _N3_    24     1.38621   112.42755   155.80141
   28    27 S   H    _HN3    25     1.01503   119.72387     1.00542
   29    24 S   S    _SG2    35     1.82571   110.97875   -65.81970
   30    27 S   CT   _CA3    26     1.45438   122.73369   175.45352
   31    30 S   HC   HA31    27     1.09545   108.83450    32.48947
   32    30 S   HC   HA32    28     1.09477   107.21322   149.58414
   33    29 S   CT   _C5_    36     1.83770    99.78019   168.98063
   34    33 S   HC   _H3_    37     1.09620   106.40390   -43.27116
   35    30 S   CO3  _C3_    29     1.53054   113.61014   -90.47142
   36    35 S   O2Z  _O31    30     1.26371   115.80210   -32.44885
   37    35 S   O2Z  _O32    31     1.26407   114.70531   148.41031
   38    33 S   CM   _C6_    38     1.54000   109.68876  -159.18470
   39    33 S   CT   _C4_    81     1.53126   111.45145    71.32761
   40    39 S   HC   _H7_    82     1.09434   113.17031    49.89913
   41    39 S   HC   _H8_    83     1.09582   110.72031   -70.34476
   42    39 S   HC   _H9_    84     1.09599   110.68764   171.47882
   43    38 S   CMA  _C7_    39     1.36908   125.13391   -80.28907
   44    43 S   OM   _O38    40     1.26740   126.39640     4.30780
   45    38 S   CT   _C20    66     1.53454   113.06117   104.05276
   46    45 S   HC   _H21    67     1.10008   107.28514    47.74201
   47    45 S   HC   _H22    68     1.09466   112.72638   159.50773
   48    43 S   OS   _O33    41     1.41277   111.37126  -178.79715
   49    48 S   CT   _C8_    42     1.42243   116.37431   133.53660
   50    49 S   HC   _H4_    43     1.09873   110.61616    57.17286
   51    49 S   CT   _C9_    44     1.52749   112.06565   -66.46971
   52    51 S   HC   _H10    45     1.09436   112.39111    79.79796
   53    51 S   HC   _H11    46     1.09680   111.03567   -40.19716
   54    51 S   CT   _C10    47     1.50813   103.11790  -159.65913
   55    54 S   HC   _H12    48     1.09329   114.63520   160.87551
   56    54 S   HC   _H13    49     1.09513   111.91799   -73.07088
   57    54 S   NP   _N4_    50     1.50180   103.22184    41.29522
   58    57 S   H    _H5_    51     1.02884   110.03940  -147.73155
   59    57 S   CT   _C14    52     1.51734   115.07177    88.78974
   60    59 S   HC   _H15    53     1.09352   106.98957   113.04522
   61    59 S   HC   _H16    54     1.09414   109.48874    -6.62555
   62    59 S   CM   _C13    55     1.48723   106.17378  -127.00536
   63    62 S   HC   _H14    56     1.08110   123.28344  -171.26095
   64    62 S   CM   _C12    57     1.33972   111.91791     5.46099
   65    64 S   CT   _C15    58     1.49468   124.85569  -171.57394
   66    65 S   HC   _H17    59     1.09680   111.74702     8.67224
   67    65 S   HC   _H18    60     1.09567   109.24799   125.70630
   68    49 S   CT   _C11    79     1.54748   111.24705   176.62304
   69    68 S   HC   _H6_    80     1.09634   110.72059  -105.06111
   70    65 S   OS   _O34    61     1.43372   111.68270  -116.05015
   71    70 S   CO4  _C16    62     1.36217   118.08968    95.94374
   72    71 S   O    _O35    63     1.22700   125.15804    -2.43783
   73    71 S   CT   _C17    64     1.53512   111.50523   178.88197
   74    73 S   CM   _C18    65     1.53495   110.45813   105.31725
   75    73 S   CT   _C21    72     1.53551   114.44221   -23.00167
   76    75 S   HC   _H23    73     1.09373   110.58915  -178.18987
   77    75 S   HC   _H24    74     1.09179   112.57321    60.23913
   78    73 S   OH   _O37    77     1.44369   102.70513  -137.72736
   79    78 S   HO   _H26    78     0.97455   107.67269   -59.83814
   80    74 S   CM   _C19    69     1.34808   122.13921   128.15286
   81    80 S   HC   _H19    70     1.08453   122.49858     2.38729
   82    80 S   HC   _H20    71     1.08557   121.43852  -178.60858
   83    75 S   OH   _O36    75     1.42896   110.69244   -60.32428
   84    83 S   HO   _H25    76     0.97295   106.65338   173.46088
  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
  13   7   2   1   1  14   5   2   1   1  10   3  11   4   3  10
  15   8  11   6   5  11   5   4  10   7   8   5   4   8   3   7
   8   4   3   2   1   6  10   4  11   9   7   4   3   3   1   2
   1   1   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    43    45    39    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    43    44    48    74    45    46    47    39    40    41    42  
   38    43    45    39    40    41    42  
   36    37  
   37  
    0  
   43    44    48    49    73    74    45    46    47    80    39    40    41    42  
   40    41    42    43    45  
   41    42  
   42  
    0  
   44    48    49    50    51    74    45    46    47    68  
   48    49    45  
   46    47    80    81    82    75    78    48    71    73    74  
   47    80    73    74  
   80    73    74  
   49    50    51    52    53    54    57    64    68    69  
   50    51    52    53    54    55    56    57    58    59    62    64    65    68    69  
   51    52    53    54    57    64    68    69  
   52    53    54    55    56    57    58    59    64    68    69  
   53    54    55    56    57    68  
   54    55    56    57    68  
   55    56    57    58    59    60    61    62    64    68    69  
   56    57    58    59    68  
   57    58    59    68  
   58    59    60    61    62    63    64    65    68    69  
   59    60    61    62    64    68    69  
   60    61    62    63    64    65    68    69  
   61    62    63    64    68  
   62    63    64    68  
   63    64    65    66    67    70    68    69  
   64    65    68  
   65    66    67    70    71    68    69  
   66    67    70    71    72    73    68    69  
   67    70    71    68  
   70    71    68  
   69    70  
    0  
   71    72    73    74    75    78  
   72    73    74    80    75    76    77    83    78    79  
   73    74    75    78  
   74    80    81    82    75    76    77    83    84    78    79  
   80    81    82    75    76    77    83    78    79  
   76    77    83    84    78    79    80  
   77    83    84    78  
   83    84    78  
   79    80    83  
    0  
   81    82  
   82  
    0  
   84  
    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  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   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   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   49   3.5000   0.0660   0.394400   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.030000   1.6450   1.4500   0.008598240   0.268726247
   51   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   54   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   57   3.2500   0.1700  -0.100000   2.2900   2.0360   0.003973653   1.685851020
   58   0.5000   0.0300   0.290000   0.9960   0.8600   0.030040813  -0.651083722
   59   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   62   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   65   3.5000   0.0660   0.259000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   67   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   68   3.5000   0.0660  -0.014400   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   70   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   71   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   74   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   75   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   80   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   83   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   84   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    39   268.000  1.529
   38    43   465.000  1.376
   38    45   317.000  1.510
   43    44   745.000  1.250
   43    48   440.000  1.360
   48    49   320.000  1.410
   49    50   340.000  1.090
   49    51   268.000  1.529
   49    68   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   268.000  1.529
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   367.000  1.471
   57    58   434.000  1.010
   57    59   367.000  1.471
   57    68   367.000  1.471
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   317.000  1.510
   62    63   340.000  1.080
   62    64   549.000  1.340
   64    65   317.000  1.510
   64    68   317.000  1.510
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    70   320.000  1.410
   70    71   214.000  1.327
   71    72   570.000  1.229
   71    73   317.000  1.522
   73    74   317.000  1.510
   73    75   268.000  1.529
   73    78   320.000  1.410
   74    45   317.000  1.510
   74    80   549.000  1.340
   45    46   340.000  1.090
   45    47   340.000  1.090
   80    81   340.000  1.080
   80    82   340.000  1.080
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    83   320.000  1.410
   83    84   553.000  0.945
   78    79   553.000  0.945
   68    69   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   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    39    75.00000  111.63000
   33    38    43    70.00000  124.00000
   33    38    45    65.00000  117.92700
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   38    33    34    35.00000  109.50000
   38    43    44    65.00000  137.10300
   38    43    48    80.00000  120.01400
   38    45    74    70.00000  110.12100
   38    45    46    35.00000  109.50000
   38    45    47    35.00000  109.50000
   43    48    49    90.00000  111.18400
   48    43    44    65.00000  121.00000
   48    49    50    35.00000  109.50000
   48    49    51    50.00000  109.50000
   48    49    68    50.00000  109.50000
   49    51    52    37.50000  110.70000
   49    51    53    37.50000  110.70000
   49    51    54    58.35000  112.70000
   49    68    57    80.00000  111.20000
   49    68    64    70.00000  112.02700
   49    68    69    37.50000  110.70000
   51    49    50    37.50000  110.70000
   51    54    55    37.50000  110.70000
   51    54    56    37.50000  110.70000
   51    54    57    80.00000  111.20000
   53    51    52    33.00000  107.80000
   54    51    52    37.50000  110.70000
   54    51    53    37.50000  110.70000
   54    57    58    35.00000  109.50000
   54    57    59    75.00000  113.01200
   54    57    68    75.00000  113.01200
   56    54    55    33.00000  107.80000
   57    54    55    35.00000  109.50000
   57    54    56    35.00000  109.50000
   57    59    60    35.00000  109.50000
   57    59    61    35.00000  109.50000
   57    59    62    75.00000  110.06800
   57    68    64    75.00000  110.06800
   57    68    69    35.00000  109.50000
   59    57    58    35.00000  109.50000
   59    62    63    35.00000  117.00000
   59    62    64    70.00000  124.00000
   61    59    60    33.00000  107.80000
   62    59    60    35.00000  109.50000
   62    59    61    35.00000  109.50000
   62    64    65    70.00000  124.00000
   62    64    68    70.00000  124.00000
   64    62    63    35.00000  120.00000
   64    65    66    35.00000  109.50000
   64    65    67    35.00000  109.50000
   64    65    70    85.00000  110.90400
   64    68    69    35.00000  109.50000
   65    70    71    83.00000  116.90000
   67    65    66    33.00000  107.80000
   70    65    66    35.00000  109.50000
   70    65    67    35.00000  109.50000
   70    71    72    83.00000  123.40000
   70    71    73    81.00000  111.40000
   71    73    74    70.00000  109.06800
   71    73    75    63.00000  111.10000
   71    73    78    90.00000  109.61100
   73    71    72    80.00000  120.40000
   73    74    45    65.00000  117.92700
   73    74    80    70.00000  124.00000
   73    75    76    37.50000  110.70000
   73    75    77    37.50000  110.70000
   73    75    83    50.00000  109.50000
   73    78    79    55.00000  108.50000
   74    45    46    35.00000  109.50000
   74    45    47    35.00000  109.50000
   74    80    81    35.00000  120.00000
   74    80    82    35.00000  120.00000
   45    38    43    70.00000  124.00000
   47    45    46    33.00000  107.80000
   80    74    45    70.00000  124.00000
   82    80    81    35.00000  117.00000
   75    73    74    70.00000  112.02700
   75    83    84    55.00000  108.50000
   77    75    76    33.00000  107.80000
   83    75    76    35.00000  109.50000
   83    75    77    35.00000  109.50000
   78    73    74    90.00000  110.39200
   78    73    75    50.00000  109.50000
   68    49    50    37.50000  110.70000
   68    49    51    58.35000  112.70000
   68    57    58    35.00000  109.50000
   68    57    59    75.00000  113.01200
   68    64    65    65.00000  117.92700
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    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    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    38    45   0.30250  1.0 1.0
   29    33    38    45  -0.14950 -1.0 2.0
   29    33    38    45   0.36900  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    48   7.00000 -1.0 2.0
   33    38    45    74   0.09700  1.0 1.0
   33    38    45    74   0.15600 -1.0 2.0
   33    38    45    74  -0.50800  1.0 3.0
   33    38    45    46   0.34800  1.0 3.0
   33    38    45    47   0.34800  1.0 3.0
   34    33    38    43   0.00000  1.0 1.0
   34    33    38    45   0.34800  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    41   0.15000  1.0 3.0
   34    33    39    42   0.15000  1.0 3.0
   38    33    39    40   0.15000  1.0 3.0
   38    33    39    41   0.15000  1.0 3.0
   38    33    39    42   0.15000  1.0 3.0
   38    43    48    49  -2.26850  1.0 1.0
   38    43    48    49   3.39050 -1.0 2.0
   43    38    45    74  -0.28300  1.0 1.0
   43    38    45    74   0.26700 -1.0 2.0
   43    38    45    74  -0.63300  1.0 3.0
   43    38    45    46   0.00000  1.0 1.0
   43    38    45    47   0.00000  1.0 1.0
   43    48    49    50   0.08050  1.0 3.0
   43    48    49    51  -0.46850  1.0 1.0
   43    48    49    51   0.09300 -1.0 2.0
   43    48    49    51  -0.12850  1.0 3.0
   43    48    49    68  -0.46850  1.0 1.0
   43    48    49    68   0.09300 -1.0 2.0
   43    48    49    68  -0.12850  1.0 3.0
   44    43    48    49   2.00000 -1.0 2.0
   48    49    51    52   0.23400  1.0 3.0
   48    49    51    53   0.23400  1.0 3.0
   48    49    51    54   0.62750  1.0 1.0
   48    49    51    54  -0.30950 -1.0 2.0
   48    49    51    54   0.27300  1.0 3.0
   48    49    68    57   1.69300  1.0 1.0
   48    49    68    57  -0.48450 -1.0 2.0
   48    49    68    64   0.61850  1.0 1.0
   48    49    68    64  -0.22750 -1.0 2.0
   48    49    68    64   0.15300  1.0 3.0
   48    49    68    69   0.23400  1.0 3.0
   49    51    54    55   0.15000  1.0 3.0
   49    51    54    56   0.15000  1.0 3.0
   49    51   -54    57   1.36600  1.0 1.0
   49    51   -54    57  -0.11450 -1.0 2.0
   49    51   -54    57   0.24250  1.0 3.0
   50    49    51    52   0.15000  1.0 3.0
   50    49    51    53   0.15000  1.0 3.0
   50    49    51    54   0.15000  1.0 3.0
   50    49    68    57   0.19200  1.0 3.0
   50    49    68    64   0.15000  1.0 3.0
   50    49    68    69   0.15000  1.0 3.0
   51    49   -68    57   1.36600  1.0 1.0
   51    49   -68    57  -0.11450 -1.0 2.0
   51    49   -68    57   0.24250  1.0 3.0
   51    49    68    64   0.34400  1.0 1.0
   51    49    68    64   0.09450 -1.0 2.0
   51    49    68    64   0.11100  1.0 3.0
   51    49    68    69   0.15000  1.0 3.0
   51    54    57    58   0.17350  1.0 3.0
   51    54    57    59   0.47100  1.0 1.0
   51    54   -57    68   0.47100  1.0 1.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    56   0.15000  1.0 3.0
   52    51    54    57   0.19200  1.0 3.0
   53    51    54    55   0.15000  1.0 3.0
   53    51    54    56   0.15000  1.0 3.0
   53    51    54    57   0.19200  1.0 3.0
   54    57    59    60   0.15000  1.0 3.0
   54    57    59    61   0.15000  1.0 3.0
   54    57    59    62   0.08000 -1.0 2.0
   54    57   -68    49   0.47100  1.0 1.0
   54    57    68    64   0.08000 -1.0 2.0
   54    57    68    69   0.15000  1.0 3.0
   55    54    57    58   0.13050  1.0 3.0
   55    54    57    59   0.15000  1.0 3.0
   55    54    57    68   0.15000  1.0 3.0
   56    54    57    58   0.13050  1.0 3.0
   56    54    57    59   0.15000  1.0 3.0
   56    54    57    68   0.15000  1.0 3.0
   57    59    62    63   0.00000  1.0 1.0
   57    59   -62    64   0.80850  1.0 1.0
   57    59   -62    64  -0.47300 -1.0 2.0
   57    59   -62    64  -0.52300  1.0 3.0
   58    57    59    60   0.13050  1.0 3.0
   58    57    59    61   0.13050  1.0 3.0
   58    57    59    62   0.17350  1.0 3.0
   58    57    68    49   0.17350  1.0 3.0
   58    57    68    64   0.17350  1.0 3.0
   58    57    68    69   0.13050  1.0 3.0
   59    57    68    49   0.47100  1.0 1.0
   59    57   -68    64   0.08000 -1.0 2.0
   59    57    68    69   0.15000  1.0 3.0
   59    62    64    65   7.00000 -1.0 2.0
   59    62   -64    68   7.00000 -1.0 2.0
   60    59    62    63   0.33100  1.0 3.0
   60    59    62    64   0.00000  1.0 1.0
   61    59    62    63   0.33100  1.0 3.0
   61    59    62    64   0.00000  1.0 1.0
   62    64    65    66   0.00000  1.0 1.0
   62    64    65    67   0.00000  1.0 1.0
   62    64    65    70   0.39000  1.0 1.0
   62    64    65    70  -0.05800 -1.0 2.0
   62    64    65    70  -0.55150  1.0 3.0
   62    64    68    49   0.09850  1.0 1.0
   62    64    68    49   0.15250 -1.0 2.0
   62    64    68    49  -0.50650  1.0 3.0
   62    64   -68    57   0.80850  1.0 1.0
   62    64   -68    57  -0.47300 -1.0 2.0
   62    64   -68    57  -0.52300  1.0 3.0
   62    64    68    69   0.00000  1.0 1.0
   63    62    64    65   7.00000 -1.0 2.0
   63    62    64    68   7.00000 -1.0 2.0
   64    65    70    71  -0.82050  1.0 1.0
   64    65    70    71   0.00600 -1.0 2.0
   64    65    70    71   0.04400  1.0 3.0
   65    64    68    49   0.46850  1.0 1.0
   65    64    68    49   0.08550 -1.0 2.0
   65    64    68    49   0.09800  1.0 3.0
   65    64    68    57   0.52100  1.0 1.0
   65    64    68    57  -0.20350 -1.0 2.0
   65    64    68    57   0.29750  1.0 3.0
   65    64    68    69   0.34800  1.0 3.0
   65    70    71    72   3.00000 -1.0 2.0
   65    70    71    73   1.63150  1.0 1.0
   65    70    71    73   2.92000 -1.0 2.0
   66    65    70    71   0.08050  1.0 3.0
   67    65    70    71   0.08050  1.0 3.0
   70    71    73    74   0.40000  1.0 3.0
   70    71    73    75   0.36750  1.0 3.0
   70    71    73    78   0.30750  1.0 1.0
   70    71    73    78   1.13850 -1.0 2.0
   70    71    73    78   0.38850  1.0 3.0
   71    73    74    45   0.17250  1.0 1.0
   71    73    74    45  -0.04100 -1.0 2.0
   71    73    74    45  -0.33850  1.0 3.0
   71    73    74    80  -0.51250  1.0 1.0
   71    73    74    80  -0.88800 -1.0 2.0
   71    73    74    80   0.08850  1.0 3.0
   71    73    75    76  -0.11250  1.0 3.0
   71    73    75    77  -0.11250  1.0 3.0
   71    73    75    83  -0.09450  1.0 1.0
   71    73    75    83  -1.12950 -1.0 2.0
   71    73    75    83   0.54000  1.0 3.0
   71    73    78    79   0.91850  1.0 1.0
   71    73    78    79   0.57950  1.0 3.0
   72    71    73    74   0.30150 -1.0 2.0
   72    71    73    75   0.30150 -1.0 2.0
   72    71    73    78   0.30150 -1.0 2.0
   73    74    45    38   0.09700  1.0 1.0
   73    74    45    38   0.15600 -1.0 2.0
   73    74    45    38  -0.50800  1.0 3.0
   73    74    45    46   0.34800  1.0 3.0
   73    74    45    47   0.34800  1.0 3.0
   73    74    80    81   7.00000 -1.0 2.0
   73    74    80    82   7.00000 -1.0 2.0
   73    75    83    84  -0.11600  1.0 1.0
   73    75    83    84  -0.09450 -1.0 2.0
   73    75    83    84   0.21250  1.0 3.0
   74    73    75    76   0.15000  1.0 3.0
   74    73    75    77   0.15000  1.0 3.0
   74    73    75    83   1.05650  1.0 1.0
   74    73    75    83   0.15600 -1.0 2.0
   74    73    75    83   0.53150  1.0 3.0
   74    73    78    79  -0.07800  1.0 1.0
   74    73    78    79  -0.21500 -1.0 2.0
   74    73    78    79  -0.03150  1.0 3.0
   45    38    43    44   7.00000 -1.0 2.0
   45    38    43    48   7.00000 -1.0 2.0
   45    74    80    81   7.00000 -1.0 2.0
   45    74    80    82   7.00000 -1.0 2.0
   80    74    45    38  -0.28300  1.0 1.0
   80    74    45    38   0.26700 -1.0 2.0
   80    74    45    38  -0.63300  1.0 3.0
   80    74    45    46   0.00000  1.0 1.0
   80    74    45    47   0.00000  1.0 1.0
   75    73    74    45   0.46850  1.0 1.0
   75    73    74    45   0.08550 -1.0 2.0
   75    73    74    45   0.09800  1.0 3.0
   75    73    74    80   0.09850  1.0 1.0
   75    73    74    80   0.15250 -1.0 2.0
   75    73    74    80  -0.50650  1.0 3.0
   75    73    78    79  -0.11600  1.0 1.0
   75    73    78    79  -0.09450 -1.0 2.0
   75    73    78    79   0.21250  1.0 3.0
   76    75    83    84   0.19450  1.0 3.0
   77    75    83    84   0.19450  1.0 3.0
   78    73    74    45   0.18000  1.0 1.0
   78    73    74    45   0.16450 -1.0 2.0
   78    73    74    45   0.04450  1.0 3.0
   78    73    74    80   0.67800  1.0 1.0
   78    73    74    80   0.47050 -1.0 2.0
   78    73    74    80  -0.62500  1.0 3.0
   78    73    75    76   0.23400  1.0 3.0
   78    73    75    77   0.23400  1.0 3.0
   78    73    75    83   3.75450  1.0 1.0
   68    49    51    52   0.15000  1.0 3.0
   68    49    51    53   0.15000  1.0 3.0
   68    49   -51    54   0.56750  1.0 1.0
   68    49   -51    54  -0.07550 -1.0 2.0
   68    49   -51    54   0.20000  1.0 3.0
   68    57    59    60   0.15000  1.0 3.0
   68    57    59    61   0.15000  1.0 3.0
   68    57   -59    62   0.08000 -1.0 2.0
   68    64    65    66   0.34800  1.0 3.0
   68    64    65    67   0.34800  1.0 3.0
   68    64    65    70   0.09700  1.0 1.0
   68    64    65    70   0.15600 -1.0 2.0
   68    64    65    70  -0.50800  1.0 3.0
   39    33    38    43   0.09850  1.0 1.0
   39    33    38    43   0.15250 -1.0 2.0
   39    33    38    43  -0.50650  1.0 3.0
   39    33    38    45   0.46850  1.0 1.0
   39    33    38    45   0.08550 -1.0 2.0
   39    33    38    45   0.09800  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    45    38    43   1.10000 -1.0 2.0
   44    48    43    38   1.10000 -1.0 2.0
   59    63    62    64   1.10000 -1.0 2.0
   65    68    64    62   1.10000 -1.0 2.0
   70    73    71    72  10.50000 -1.0 2.0
   73    45    74    80   1.10000 -1.0 2.0
   81    82    80    74   1.10000 -1.0 2.0
END
