* LIGAND DATABASE FILE (OPLS2005)
*
001      85    85    153    214     438
    1     0 S   NP   _N1_     1    28.15469    97.87855   -22.40165
    2     1 S   H    _HN1     2     1.02957    67.81324    -0.00000
    3     1 S   H    _H1_     3     1.02835    43.35597   153.26303
    4     1 S   H    _H2_     4     1.02775   103.30824  -104.64535
    5     1 S   CT   _CA1     5     1.50139   142.27719    95.01415
    6     5 S   HC   _HA1     6     1.09574   105.21003    97.80611
    7     5 S   CO3  _C1_     7     1.53784   112.36181   -22.38781
    8     7 S   O2Z  _O11     8     1.26369   114.98971   -43.50994
    9     7 S   O2Z  _O12     9     1.26232   114.93413   135.56114
   10     5 S   CT   _CB1    10     1.53094   107.41969  -144.26750
   11    10 S   HC   HB11    11     1.09828   109.33818   -50.24710
   12    10 S   HC   HB12    12     1.09816   110.42119    66.30970
   13    10 S   CT   _CG1    13     1.53024   112.68404  -171.30363
   14    13 S   HC   HG11    14     1.09592   110.51390   -64.55925
   15    13 S   HC   HG12    15     1.09657   109.90402    54.65193
   16    13 S   C    _CD1    16     1.51844   112.28861   175.03485
   17    16 S   O    _OE1    17     1.22755   123.27893     1.43436
   18    16 S   N    _N2_    18     1.38547   111.73326  -178.65172
   19    18 S   H    _HN2    19     1.01570   119.05339     4.37497
   20    18 S   CT1  _CA2    20     1.45854   122.88069   177.87155
   21    20 S   HC   _HA2    21     1.09729   108.92691    24.02729
   22    20 S   C    _C2_    22     1.52904   106.96304   -93.05004
   23    22 S   O    _O2_    23     1.22983   123.00927   -28.21109
   24    20 S   CT   _CB2    32     1.53232   112.15088   147.17889
   25    24 S   HC   HB21    33     1.09465   109.73160    54.12285
   26    24 S   HC   HB22    34     1.09439   109.78385   172.94893
   27    22 S   N    _N3_    24     1.38494   112.58038   154.38662
   28    27 S   H    _HN3    25     1.01652   120.37091    -1.24929
   29    24 S   S    _SG2    35     1.83058   110.65706   -66.97853
   30    27 S   CT   _CA3    26     1.45348   122.46742   178.64246
   31    30 S   HC   HA31    27     1.09564   107.60271   -60.76312
   32    30 S   HC   HA32    28     1.09568   107.80127    55.55347
   33    29 S   CT   _C13    36     1.87789   101.28274   174.71350
   34    30 S   CO3  _C3_    29     1.52893   114.36747   177.52630
   35    34 S   O2Z  _O31    30     1.26335   116.09449     0.88603
   36    34 S   O2Z  _O32    31     1.26452   114.39998  -179.06917
   37    33 S   CM   _C11    37     1.51869   109.93793    57.64638
   38    33 S   CT   _C21    56     1.55619   106.48006  -179.78420
   39    38 S   HC   _H43    57     1.09931   109.97244    59.22890
   40    38 S   HC   _H44    58     1.09832   110.46965   -57.10288
   41    37 S   CMA  _C10    38     1.35898   123.37748  -118.37692
   42    41 S   OM   _O22    39     1.26356   128.40071   178.11093
   43    37 S   CT   _C16    52     1.52475   116.12953    62.47335
   44    43 S   HC   _H32    53     1.09343   111.51681   -55.91623
   45    43 S   HC   _H33    54     1.09401   113.30147  -175.42136
   46    43 S   HC   _H34    55     1.09428   110.54031    64.96213
   47    38 S   CT   _C24    59     1.53885   114.09770  -179.51705
   48    47 S   HC   _H49    60     1.09493   109.89020    60.80336
   49    47 S   HC   _H50    61     1.09600   110.03008   -57.09337
   50    41 S   CM   _C8_    40     1.49437   119.82343    -1.50649
   51    47 S   CT   _C23    62     1.53428   110.90649  -177.83870
   52    51 S   HC   _H47    63     1.09714   108.82021    58.14783
   53    51 S   HC   _H48    64     1.09739   109.67523   -58.51383
   54    50 S   CM   _C9_    41     1.35288   122.59026     3.76020
   55    50 S   CT   _C14    48     1.52984   118.06389  -174.94817
   56    55 S   HC   _H26    49     1.09573   110.55057   -72.37449
   57    55 S   HC   _H27    50     1.09275   113.69656   166.60050
   58    55 S   HC   _H28    51     1.09675   111.23916    49.10939
   59    51 S   CT   _C18    65     1.52980   112.87454   178.41119
   60    59 S   HC   _H37    66     1.09642   108.72955  -169.80206
   61    59 S   HC   _H38    67     1.09596   110.08623   -53.11184
   62    33 S   CO4  _C12    42     1.53232   105.16739   -65.79150
   63    62 S   O    _O23    43     1.23496   120.99482   -59.79115
   64    54 S   CT   _C15    44     1.50770   125.53062   175.72524
   65    64 S   HC   _H29    45     1.09442   110.22949    94.21557
   66    64 S   HC   _H30    46     1.09341   112.77846   -27.93533
   67    64 S   HC   _H31    47     1.09562   111.45838  -145.53133
   68    59 S   CZ   _C5_    68     1.46898   112.09864    69.80643
   69    68 S   CZ   _C4_    69     1.20092   179.28564   -18.85493
   70    69 S   CT   _C17    70     1.46893   179.26034    -2.59329
   71    70 S   HC   _H35    71     1.09642   108.88681   126.11490
   72    70 S   HC   _H36    72     1.09598   110.08586  -117.12195
   73    70 S   CT   _C22    73     1.52971   112.09941     5.75514
   74    73 S   HC   _H45    74     1.09827   110.05762    53.98292
   75    73 S   HC   _H46    75     1.09800   108.36309   170.02969
   76    73 S   CT   _C19    76     1.53111   112.81981   -69.09248
   77    76 S   HC   _H39    77     1.09621   109.79186   -56.48317
   78    76 S   HC   _H40    78     1.09575   110.39445    61.33785
   79    76 S   CZ   _C6_    79     1.46905   110.99122  -177.58168
   80    79 S   CZ   _C7_    80     1.20094   178.80728  -140.86148
   81    80 S   CT   _C20    81     1.46166   178.61083     3.65205
   82    81 S   HC   _H41    82     1.09432   110.69546    45.68550
   83    81 S   HC   _H42    83     1.09425   110.73333   -74.86389
   84    81 S   OH   _O24    84     1.42092   109.75109   165.39456
   85    84 S   HO   _H51    85     0.97212   106.88244  -179.55633
  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  11   5   4   3
  19   2   1   1  15  14   6   5  13   4   5   2   1   1  10   5
   4  11   7   5   4  10   5   2   1   1   5   3   2   5   1   3
   2   1   1   5   7   9   5   4   7   5   4   5   3   2   5   5
   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    62    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    41    54    62    63    43    38    39    40    47  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    41    42    50    54    62    63    64    43    44    45    46    38    39    40    47    48    49    51  
   35    36  
   36  
    0  
   41    42    50    54    62    63    55    43    44    45    46    38    39    40    47  
   39    40    47    48    49    51    52    53    59    41    43    54    62    63  
   40    47    48    49    51    62  
   47    48    49    51    62  
   42    50    54    62    64    55    56    57    58    43    44    45    46  
   50    54    55    43  
   44    45    46    50    62  
   45    46  
   46  
    0  
   48    49    51    52    53    59    60    61    68    62  
   49    51    52    53    59  
   51    52    53    59  
   54    62    63    64    65    66    67    55    56    57    58  
   52    53    59    60    61    68    69  
   53    59    60    61    68  
   59    60    61    68  
   62    63    64    65    66    67    55    56    57    58  
   56    57    58    62    64  
   57    58  
   58  
    0  
   60    61    68    69    70  
   61    68    69  
   68    69  
   63    64    65    66    67  
   64  
   65    66    67  
   66    67  
   67  
    0  
   69    70    71    72    73  
   70    71    72    73    74    75    76  
   71    72    73    74    75    76    77    78    79  
   72    73    74    75    76  
   73    74    75    76  
   74    75    76    77    78    79    80  
   75    76    77    78    79  
   76    77    78    79  
   77    78    79    80    81  
   78    79    80  
   79    80  
   80    81    82    83    84  
   81    82    83    84    85  
   82    83    84    85  
   83    84    85  
   84    85  
   85  
    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   0.167500   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  -0.120000   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   3.5500   0.0760   0.976300   2.0020   1.7750   0.023028004  -0.852763146
   42   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   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   3.6500   0.1500   0.000000   2.0580   1.8250   0.025318638  -1.264311570
   69   3.6500   0.1500   0.000000   2.0580   1.8250   0.025318638  -1.264311570
   70   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.6500   0.1500   0.000000   2.0580   1.8250   0.025318638  -1.264311570
   80   3.6500   0.1500   0.000000   2.0580   1.8250   0.025318638  -1.264311570
   81   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   85   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    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    62   317.000  1.522
   33    38   268.000  1.529
   37    41   465.000  1.376
   37    43   317.000  1.510
   41    42   745.000  1.250
   41    50   465.000  1.376
   50    54   549.000  1.340
   50    55   317.000  1.510
   54    62   320.000  1.462
   54    64   317.000  1.510
   62    63   570.000  1.229
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   340.000  1.090
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    47   268.000  1.529
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    51   268.000  1.529
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    59   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    68   390.000  1.470
   68    69   985.000  1.221
   69    70   390.000  1.470
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   268.000  1.529
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   390.000  1.470
   79    80   985.000  1.221
   80    81   390.000  1.470
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   320.000  1.410
   84    85   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    62    75.00000  110.18000
   29    33    38    75.00000  111.63000
   33    37    41    70.00000  124.00000
   33    37    43    65.00000  117.92700
   33    62    54    65.00000  118.62400
   33    62    63    80.00000  120.40000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    47    58.35000  112.70000
   37    41    42    65.00000  137.10300
   37    41    50    70.00000  123.01800
   37    43    44    35.00000  109.50000
   37    43    45    35.00000  109.50000
   37    43    46    35.00000  109.50000
   41    50    54    70.00000  117.34000
   41    50    55    70.00000  124.00000
   50    41    42    65.00000  137.10300
   50    54    62    65.00000  118.96000
   50    54    64    70.00000  124.00000
   50    55    56    35.00000  109.50000
   50    55    57    35.00000  109.50000
   50    55    58    35.00000  109.50000
   54    62    63    80.00000  123.72100
   54    64    65    35.00000  109.50000
   54    64    66    35.00000  109.50000
   54    64    67    35.00000  109.50000
   62    33    37    70.00000  109.06800
   64    54    62    65.00000  116.34900
   66    64    65    33.00000  107.80000
   67    64    65    33.00000  107.80000
   67    64    66    33.00000  107.80000
   55    50    54    70.00000  124.00000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   43    37    41    70.00000  124.00000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   38    33    37    70.00000  112.02700
   38    33    62    63.00000  111.10000
   38    47    48    37.50000  110.70000
   38    47    49    37.50000  110.70000
   38    47    51    58.35000  112.70000
   40    38    39    33.00000  107.80000
   47    38    39    37.50000  110.70000
   47    38    40    37.50000  110.70000
   47    51    52    37.50000  110.70000
   47    51    53    37.50000  110.70000
   47    51    59    58.35000  112.70000
   49    47    48    33.00000  107.80000
   51    47    48    37.50000  110.70000
   51    47    49    37.50000  110.70000
   51    59    60    37.50000  110.70000
   51    59    61    37.50000  110.70000
   51    59    68    58.35000  112.70000
   53    51    52    33.00000  107.80000
   59    51    52    37.50000  110.70000
   59    51    53    37.50000  110.70000
   59    68    69    30.00000  179.48800
   61    59    60    33.00000  107.80000
   68    59    60    35.00000  108.50000
   68    59    61    35.00000  108.50000
   68    69    70    30.00000  179.48800
   69    70    71    35.00000  108.50000
   69    70    72    35.00000  108.50000
   69    70    73    58.35000  112.70000
   70    73    74    37.50000  110.70000
   70    73    75    37.50000  110.70000
   70    73    76    58.35000  112.70000
   72    70    71    33.00000  107.80000
   73    70    71    37.50000  110.70000
   73    70    72    37.50000  110.70000
   73    76    77    37.50000  110.70000
   73    76    78    37.50000  110.70000
   73    76    79    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    37.50000  110.70000
   76    73    75    37.50000  110.70000
   76    79    80    30.00000  179.48800
   78    76    77    33.00000  107.80000
   79    76    77    35.00000  108.50000
   79    76    78    35.00000  108.50000
   79    80    81    30.00000  179.48800
   80    81    82    35.00000  108.50000
   80    81    83    35.00000  108.50000
   80    81    84    90.00000  111.78800
   81    84    85    55.00000  108.50000
   83    81    82    33.00000  107.80000
   84    81    82    35.00000  109.50000
   84    81    83    35.00000  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    62   0.01700  1.0 1.0
   24    29    33    62  -0.23550 -1.0 2.0
   24    29    33    62   0.21350  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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    41   0.42700  1.0 1.0
   29    33    37    41  -0.70350 -1.0 2.0
   29    33    37    41  -0.43150  1.0 3.0
   29    33    37    43   0.30250  1.0 1.0
   29    33    37    43  -0.14950 -1.0 2.0
   29    33    37    43   0.36900  1.0 3.0
   29    33    62    54   0.65300  1.0 1.0
   29    33    62    54  -0.03850 -1.0 2.0
   29    33    62    54   0.33900  1.0 3.0
   29    33    62    63   0.30150 -1.0 2.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    47   0.44750  1.0 1.0
   29    33    38    47  -0.17800 -1.0 2.0
   29    33    38    47   0.20200  1.0 3.0
   33    37    41    42   7.00000 -1.0 2.0
   33    37    41    50   7.00000 -1.0 2.0
   33    37    43    44   0.34800  1.0 3.0
   33    37    43    45   0.34800  1.0 3.0
   33    37    43    46   0.34800  1.0 3.0
   33    38    47    48   0.15000  1.0 3.0
   33    38    47    49   0.15000  1.0 3.0
   33    38    47    51   0.56750  1.0 1.0
   33    38    47    51  -0.07550 -1.0 2.0
   33    38    47    51   0.20000  1.0 3.0
   37    33    62    54   0.65300  1.0 1.0
   37    33    62    54  -0.03850 -1.0 2.0
   37    33    62    54   0.33900  1.0 3.0
   37    33    62    63   0.30150 -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    47   0.34400  1.0 1.0
   37    33    38    47   0.09450 -1.0 2.0
   37    33    38    47   0.11100  1.0 3.0
   37    41   -50    54   7.00000 -1.0 2.0
   37    41    50    55   7.00000 -1.0 2.0
   41    37    43    44   0.00000  1.0 1.0
   41    37    43    45   0.00000  1.0 1.0
   41    37    43    46   0.00000  1.0 1.0
   41    50    54    62   7.00000 -1.0 2.0
   41    50    54    64   7.00000 -1.0 2.0
   41    50    55    56   0.00000  1.0 1.0
   41    50    55    57   0.00000  1.0 1.0
   41    50    55    58   0.00000  1.0 1.0
   42    41    50    54   7.00000 -1.0 2.0
   42    41    50    55   7.00000 -1.0 2.0
   50    54   -62    33  -0.33500  1.0 1.0
   50    54   -62    33   1.06600 -1.0 2.0
   50    54   -62    33  -0.14000  1.0 3.0
   50    54    62    63   1.00000 -1.0 2.0
   50    54    64    65   0.00000  1.0 1.0
   50    54    64    66   0.00000  1.0 1.0
   50    54    64    67   0.00000  1.0 1.0
   54    50    55    56   0.00000  1.0 1.0
   54    50    55    57   0.00000  1.0 1.0
   54    50    55    58   0.00000  1.0 1.0
   62    33   -37    41  -0.51250  1.0 1.0
   62    33   -37    41  -0.88800 -1.0 2.0
   62    33   -37    41   0.08850  1.0 3.0
   62    33    37    43   0.17250  1.0 1.0
   62    33    37    43  -0.04100 -1.0 2.0
   62    33    37    43  -0.33850  1.0 3.0
   62    33    38    39  -0.11250  1.0 3.0
   62    33    38    40  -0.11250  1.0 3.0
   62    33    38    47  -0.95700  1.0 1.0
   62    33    38    47  -0.18200 -1.0 2.0
   62    33    38    47   0.29450  1.0 3.0
   62    54    64    65   0.15000  1.0 3.0
   62    54    64    66   0.15000  1.0 3.0
   62    54    64    67   0.15000  1.0 3.0
   64    54    62    33   0.25700  1.0 1.0
   64    54    62    33   0.66200 -1.0 2.0
   64    54    62    33   0.04450  1.0 3.0
   64    54    62    63  -0.64400  1.0 1.0
   64    54    62    63   0.26850 -1.0 2.0
   55    50    54    62   7.00000 -1.0 2.0
   55    50    54    64   7.00000 -1.0 2.0
   43    37    41    42   7.00000 -1.0 2.0
   43    37    41    50   7.00000 -1.0 2.0
   38    33    37    41   0.09850  1.0 1.0
   38    33    37    41   0.15250 -1.0 2.0
   38    33    37    41  -0.50650  1.0 3.0
   38    33    37    43   0.46850  1.0 1.0
   38    33    37    43   0.08550 -1.0 2.0
   38    33    37    43   0.09800  1.0 3.0
   38    33    62    54   0.65300  1.0 1.0
   38    33    62    54  -0.03850 -1.0 2.0
   38    33    62    54   0.33900  1.0 3.0
   38    33    62    63   0.30150 -1.0 2.0
   38    47    51    52   0.15000  1.0 3.0
   38    47    51    53   0.15000  1.0 3.0
   38    47    51    59   0.56750  1.0 1.0
   38    47    51    59  -0.07550 -1.0 2.0
   38    47    51    59   0.20000  1.0 3.0
   39    38    47    48   0.15000  1.0 3.0
   39    38    47    49   0.15000  1.0 3.0
   39    38    47    51   0.15000  1.0 3.0
   40    38    47    48   0.15000  1.0 3.0
   40    38    47    49   0.15000  1.0 3.0
   40    38    47    51   0.15000  1.0 3.0
   47    51    59    60   0.15000  1.0 3.0
   47    51    59    61   0.15000  1.0 3.0
   47    51    59    68  -0.74000  1.0 1.0
   47    51    59    68   0.24050 -1.0 2.0
   47    51    59    68   0.24650  1.0 3.0
   48    47    51    52   0.15000  1.0 3.0
   48    47    51    53   0.15000  1.0 3.0
   48    47    51    59   0.15000  1.0 3.0
   49    47    51    52   0.15000  1.0 3.0
   49    47    51    53   0.15000  1.0 3.0
   49    47    51    59   0.15000  1.0 3.0
   51    59    68    69   0.00000  1.0 1.0
   52    51    59    60   0.15000  1.0 3.0
   52    51    59    61   0.15000  1.0 3.0
   52    51    59    68   0.15000  1.0 3.0
   53    51    59    60   0.15000  1.0 3.0
   53    51    59    61   0.15000  1.0 3.0
   53    51    59    68   0.15000  1.0 3.0
   59    68    69    70   0.00000  1.0 1.0
   60    59    68    69   0.00000  1.0 1.0
   61    59    68    69   0.00000  1.0 1.0
   68    69    70    71   0.00000  1.0 1.0
   68    69    70    72   0.00000  1.0 1.0
   68    69    70    73   0.00000  1.0 1.0
   69    70    73    74   0.15000  1.0 3.0
   69    70    73    75   0.15000  1.0 3.0
   69    70    73    76  -0.74000  1.0 1.0
   69    70    73    76   0.24050 -1.0 2.0
   69    70    73    76   0.24650  1.0 3.0
   70    73    76    77   0.15000  1.0 3.0
   70    73    76    78   0.15000  1.0 3.0
   70    73    76    79  -0.74000  1.0 1.0
   70    73    76    79   0.24050 -1.0 2.0
   70    73    76    79   0.24650  1.0 3.0
   71    70    73    74   0.15000  1.0 3.0
   71    70    73    75   0.15000  1.0 3.0
   71    70    73    76   0.15000  1.0 3.0
   72    70    73    74   0.15000  1.0 3.0
   72    70    73    75   0.15000  1.0 3.0
   72    70    73    76   0.15000  1.0 3.0
   73    76    79    80   0.00000  1.0 1.0
   74    73    76    77   0.15000  1.0 3.0
   74    73    76    78   0.15000  1.0 3.0
   74    73    76    79   0.15000  1.0 3.0
   75    73    76    77   0.15000  1.0 3.0
   75    73    76    78   0.15000  1.0 3.0
   75    73    76    79   0.15000  1.0 3.0
   76    79    80    81   0.00000  1.0 1.0
   77    76    79    80   0.00000  1.0 1.0
   78    76    79    80   0.00000  1.0 1.0
   79    80    81    82   0.00000  1.0 1.0
   79    80    81    83   0.00000  1.0 1.0
   79    80    81    84   0.00000  1.0 1.0
   80    81    84    85   0.35600  1.0 1.0
   80    81    84    85  -0.10750 -1.0 2.0
   80    81    84    85  -0.54400  1.0 3.0
   82    81    84    85   0.19450  1.0 3.0
   83    81    84    85   0.19450  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    43    37    41   1.10000 -1.0 2.0
   50    42    41    37   1.10000 -1.0 2.0
   41    55    50    54   1.10000 -1.0 2.0
   62    64    54    50   1.10000 -1.0 2.0
   33    54    62    63  10.50000 -1.0 2.0
END
