* LIGAND DATABASE FILE (OPLS2005)
*
001      81    82    148    232     450
    1     0 S   NP   _N1_     1    31.03970    89.44566   -20.91798
    2     1 S   H    _HN1     2     1.02657    29.47991   -10.26905
    3     1 S   H    _H1_     3     1.04030   134.15883   -38.38580
    4     1 S   H    _H2_     4     1.02918   103.36294    91.99969
    5     1 S   CT   _CA1     5     1.49898    87.02792  -157.59870
    6     5 S   HC   _HA1     6     1.09522   105.14703    76.09986
    7     5 S   CO3  _C1_     7     1.53722   113.30821   -44.82656
    8     7 S   O2Z  _O11     8     1.26453   115.25486   -32.19481
    9     7 S   O2Z  _O12     9     1.26294   114.97942   147.34661
   10     5 S   CT   _CB1    10     1.52770   107.17967  -165.29195
   11    10 S   HC   HB11    11     1.09417   109.15713   -42.05037
   12    10 S   HC   HB12    12     1.09822   110.45554    73.84269
   13    10 S   CT   _CG1    13     1.53099   113.64330  -163.15453
   14    13 S   HC   HG11    14     1.09519   111.18261   -83.91095
   15    13 S   HC   HG12    15     1.09578   111.30076    36.25548
   16    13 S   C    _CD1    16     1.51413   108.80410   154.77730
   17    16 S   O    _OE1    17     1.22840   121.84884  -102.69576
   18    16 S   N    _N2_    18     1.38417   112.98436    74.32106
   19    18 S   H    _HN2    19     1.01558   119.17359     9.86980
   20    18 S   CT1  _CA2    20     1.45937   122.91435  -167.85134
   21    20 S   HC   _HA2    21     1.09664   108.61019    15.33076
   22    20 S   C    _C2_    22     1.53593   111.23839  -100.93397
   23    22 S   O    _O2_    23     1.23183   121.61602  -154.48669
   24    20 S   CT   _CB2    32     1.53668   111.47929   136.08868
   25    24 S   HC   HB21    33     1.09711   109.04856    72.92815
   26    24 S   HC   HB22    34     1.09484   110.78877  -170.99470
   27    22 S   N    _N3_    24     1.38106   114.64352    32.73061
   28    27 S   H    _HN3    25     1.01553   119.86225    -3.17441
   29    24 S   S    _SG2    35     1.83119   116.06150   -45.75126
   30    27 S   CT   _CA3    26     1.45343   122.89731   176.94104
   31    30 S   HC   HA31    27     1.09560   107.52251   -63.22906
   32    30 S   HC   HA32    28     1.09566   107.91153    53.12545
   33    29 S   CT   _C14    36     1.84734   102.17808   -61.31617
   34    33 S   HC   _H12    37     1.09445   107.58507    50.02060
   35    30 S   CO3  _C3_    29     1.52895   114.31449   175.12858
   36    35 S   O2Z  _O31    30     1.26329   116.08909    -0.59380
   37    35 S   O2Z  _O32    31     1.26444   114.38840   179.45860
   38    33 S   CT   _C13    38     1.54521   111.90333   -69.58293
   39    38 S   HC   _H11    39     1.09480   111.30872    50.53702
   40    38 S   CT   _C12    40     1.54037   112.52316   -72.20059
   41    40 S   HC   _H10    41     1.09642   108.71984    66.79663
   42    38 S   OH   _O38    80     1.43174   109.47154   165.92101
   43    42 S   HO   _H16    81     0.97187   108.31673   -49.16914
   44    40 S   CT   _C11    42     1.53525   113.02065   -53.40710
   45    44 S   HC   _H9_    43     1.09572   109.97547   176.27837
   46    40 S   OH   _O39    78     1.42748   109.46673  -177.71689
   47    46 S   HO   _H17    79     0.97180   107.81528   167.84634
   48    44 S   CT   _C10    44     1.53753   109.98715    55.01614
   49    48 S   HC   _H8_    45     1.09769   108.59566    64.50930
   50    44 S   OH   _O40    76     1.42717   110.12923   -68.03927
   51    50 S   HO   _H18    77     0.97429   107.68788   150.35588
   52    33 S   CT   _C15    46     1.55660   108.70369   166.14341
   53    52 S   HC   _H13    47     1.09905   110.28058   -45.04471
   54    48 S   OS   _O34    52     1.43286   108.88104  -176.11430
   55    52 S   OS   _O35    48     1.43706   110.45812  -165.82286
   56    54 S   CO   _C9_    53     1.42859   113.64610   -97.94310
   57    56 S   HC   _H7_    54     1.09737   109.27267    43.64348
   58    55 S   PR   _P1_    49     1.62117   119.13361    91.25823
   59    58 S   OM   _O37    50     1.64374    98.83418    66.13554
   60    58 S   OM   _O36    51     1.63928    97.76557   165.22221
   61    56 S   CT   _C8_    55     1.54018   110.47359   162.79012
   62    61 S   HC   _H6_    56     1.09827   107.35755  -175.52630
   63    61 S   CT   _C7_    57     1.54012   111.39657    67.45453
   64    63 S   HC   _H5_    58     1.09687   108.84438   171.20887
   65    61 S   NTH2 _N4_    73     1.46467   111.52737   -57.68812
   66    65 S   H    _H19    74     1.01854   109.94927   -60.72749
   67    65 S   H    _H20    75     1.01863   109.86671  -178.08838
   68    63 S   CT   _C6_    59     1.53408   110.24117    51.22575
   69    68 S   HC   _H4_    60     1.09665   110.19609  -170.56060
   70    63 S   OH   _O41    71     1.42604   112.18995   -71.00529
   71    70 S   HO   _H21    72     0.97521   109.28876    50.49242
   72    68 S   CT   _C5_    61     1.53732   111.49665   -49.58718
   73    72 S   HC   _H3_    62     1.09536   109.97844   -65.79921
   74    68 S   OH   _O42    69     1.42863   109.30505    71.30206
   75    74 S   HO   _H22    70     0.97268   107.47925    61.95153
   76    56 S   OS   _O33    63     1.43488   111.95532   -74.92706
   77    72 S   CT   _C4_    64     1.52986   111.96756   173.63918
   78    77 S   HC   _H14    65     1.09448   111.02461    45.68903
   79    77 S   HC   _H15    66     1.09455   111.69268   -77.16387
   80    77 S   OH   _O43    67     1.42657   108.77695   163.93253
   81    80 S   HO   _H23    68     0.97372   107.20260  -176.24855
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  16   8   2   1   1  14   7  13   7   4   1  12   7   3   1  12
   6   3   1   7   3   9   3  14   6   2   1   1  13   8  14   7
   5   1   1  12   7   3   1   9   6   3   1   4   4   3   2   1
   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    52    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    48    52    53    55    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    44    48    49    52    53    55    58    54    46    42    43  
   38    39    40    48    52    53    55    42  
   36    37  
   37  
    0  
   39    40    41    44    45    48    52    53    55    50    46    47    42    43  
   40    41    44    52    46    42    43  
   41    44    45    48    49    52    54    50    51    46    47    42    43  
   44    45    48    50    46    47    42  
   43    44    46    52  
    0  
   45    48    49    52    53    55    54    56    50    51    46    47  
   48    49    52    54    50    51    46  
   47    48    50  
    0  
   49    52    53    55    58    54    56    57    61    76    50    51  
   52    53    55    54    56    50  
   51    52    54  
    0  
   53    55    58    59    60    54    56  
   55    58    54  
   56    57    61    62    63    72    76    65    55  
   58    59    60  
   57    61    62    63    64    68    72    73    76    77    70    65    66    67  
   61    62    63    72    76    65  
   59    60  
   60  
    0  
   62    63    64    68    69    72    76    74    70    71    65    66    67  
   63    64    68    76    70    65    66    67  
   64    68    69    72    73    76    77    74    75    70    71    65    66    67  
   68    69    72    74    70    71    65  
   66    67    68    70    76  
   67  
    0  
   69    72    73    76    77    78    79    80    74    75    70    71  
   72    73    76    77    74    75    70  
   71    72    74  
    0  
   73    76    77    78    79    80    81    74    75  
   76    77    78    79    80    74  
   75    76    77  
    0  
   77    78    79    80  
   78    79    80    81  
   79    80    81  
   80    81  
   81  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   44   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   50   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   51   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   52   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   55   2.9000   0.1400  -1.312500   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   58   3.7400   0.2000   0.937500   2.1070   1.8700   0.005000000   0.000000000
   59   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   60   2.9800   0.2000  -0.912500   1.6890   1.4900   0.001000000  -0.126889456
   61   3.5000   0.0660   0.120000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.3000   0.1700  -0.900000   1.8650   1.6500   0.051222218  -2.220205820
   66   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   67   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   68   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   71   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   72   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   75   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   76   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   81   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    52   268.000  1.529
   38    39   340.000  1.090
   38    40   268.000  1.529
   38    42   320.000  1.410
   40    41   340.000  1.090
   40    44   268.000  1.529
   40    46   320.000  1.410
   44    45   340.000  1.090
   44    48   268.000  1.529
   44    50   320.000  1.410
   48    49   340.000  1.090
   48    52   268.000  1.529
   48    54   320.000  1.410
   52    53   340.000  1.090
   52    55   320.000  1.410
   55    58   325.000  1.672
   58    59   325.000  1.672
   58    60   325.000  1.672
   54    56   320.000  1.380
   56    57   340.000  1.090
   56    61   250.000  1.527
   56    76   320.000  1.380
   61    62   340.000  1.090
   61    63   268.000  1.529
   61    65   300.000  1.468
   63    64   340.000  1.090
   63    68   268.000  1.529
   63    70   320.000  1.410
   68    69   340.000  1.090
   68    72   268.000  1.529
   68    74   320.000  1.410
   72    73   340.000  1.090
   72    76   320.000  1.410
   72    77   268.000  1.529
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   320.000  1.410
   80    81   553.000  0.945
   74    75   553.000  0.945
   70    71   553.000  0.945
   65    66   495.000  1.019
   65    67   495.000  1.019
   50    51   553.000  0.945
   46    47   553.000  0.945
   42    43   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    52    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    58.35000  112.70000
   33    38    42    50.00000  109.50000
   33    52    48    58.35000  112.70000
   33    52    53    37.50000  110.70000
   33    52    55    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    40    41    37.50000  110.70000
   38    40    44    58.35000  112.70000
   38    40    46    50.00000  109.50000
   38    42    43    55.00000  108.50000
   40    38    39    37.50000  110.70000
   40    44    45    37.50000  110.70000
   40    44    48    58.35000  112.70000
   40    44    50    50.00000  109.50000
   40    46    47    55.00000  108.50000
   44    40    41    37.50000  110.70000
   44    48    49    37.50000  110.70000
   44    48    52    58.35000  112.70000
   44    48    54    50.00000  109.50000
   44    50    51    55.00000  108.50000
   48    44    45    37.50000  110.70000
   48    52    53    37.50000  110.70000
   48    52    55    50.00000  109.50000
   48    54    56    60.00000  109.50000
   52    33    34    37.50000  110.70000
   52    33    38    58.35000  112.70000
   52    48    49    37.50000  110.70000
   52    55    58   100.00000  120.50000
   55    52    53    35.00000  109.50000
   55    58    59    45.00000  102.60000
   55    58    60    45.00000  102.60000
   60    58    59    35.00000   94.00000
   54    48    49    35.00000  109.50000
   54    48    52    50.00000  109.50000
   54    56    57    35.00000  109.50000
   54    56    61    90.00000  108.56700
   54    56    76    92.60000  111.55000
   56    61    62    45.00000  108.72000
   56    61    63    75.00000  109.43000
   56    61    65    80.00000  112.76400
   56    76    72    60.00000  109.50000
   61    56    57    45.00000  112.01100
   61    63    64    37.50000  110.70000
   61    63    68    58.35000  112.70000
   61    63    70    50.00000  109.50000
   61    65    66    50.00000  110.30900
   61    65    67    50.00000  110.30900
   63    61    62    37.50000  110.70000
   63    68    69    37.50000  110.70000
   63    68    72    58.35000  112.70000
   63    68    74    50.00000  109.50000
   63    70    71    55.00000  108.50000
   68    63    64    37.50000  110.70000
   68    72    73    37.50000  110.70000
   68    72    76    50.00000  109.50000
   68    72    77    58.35000  112.70000
   68    74    75    55.00000  108.50000
   72    68    69    37.50000  110.70000
   72    77    78    37.50000  110.70000
   72    77    79    37.50000  110.70000
   72    77    80    50.00000  109.50000
   76    56    57    35.00000  109.50000
   76    56    61    90.00000  108.56700
   76    72    73    35.00000  109.50000
   77    72    73    37.50000  110.70000
   77    72    76    50.00000  109.50000
   77    80    81    55.00000  108.50000
   79    77    78    33.00000  107.80000
   80    77    78    35.00000  109.50000
   80    77    79    35.00000  109.50000
   74    68    69    35.00000  109.50000
   74    68    72    50.00000  109.50000
   70    63    64    35.00000  109.50000
   70    63    68    50.00000  109.50000
   65    61    62    50.00000  110.79000
   65    61    63    80.00000  112.76400
   67    65    66    40.00000  106.77200
   50    44    45    35.00000  109.50000
   50    44    48    50.00000  109.50000
   46    40    41    35.00000  109.50000
   46    40    44    50.00000  109.50000
   42    38    39    35.00000  109.50000
   42    38    40    50.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    52   0.01700  1.0 1.0
   24    29    33    52  -0.23550 -1.0 2.0
   24    29    33    52   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.44750  1.0 1.0
   29    33    38    40  -0.17800 -1.0 2.0
   29    33    38    40   0.20200  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    52    48   0.44750  1.0 1.0
   29    33    52    48  -0.17800 -1.0 2.0
   29    33    52    48   0.20200  1.0 3.0
   29    33    52    53   0.15000  1.0 3.0
   29    33    52    55   0.56750  1.0 1.0
   29    33    52    55  -0.07550 -1.0 2.0
   29    33    52    55   0.20000  1.0 3.0
   33    38    40    41   0.15000  1.0 3.0
   33    38    40    44   0.56750  1.0 1.0
   33    38    40    44  -0.07550 -1.0 2.0
   33    38    40    44   0.20000  1.0 3.0
   33    38    40    46   0.86500  1.0 1.0
   33    38    40    46  -0.17500 -1.0 2.0
   33    38    40    46   0.20800  1.0 3.0
   33    38    42    43  -0.11600  1.0 1.0
   33    38    42    43  -0.09450 -1.0 2.0
   33    38    42    43   0.21250  1.0 3.0
   33    52    55    58  -2.65550  1.0 1.0
   33    52    55    58  -0.22350 -1.0 2.0
   33    52    55    58   0.24150  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.23400  1.0 3.0
   34    33    52    48   0.15000  1.0 3.0
   34    33    52    53   0.15000  1.0 3.0
   34    33    52    55   0.23400  1.0 3.0
   38    33    52    48   0.56750  1.0 1.0
   38    33    52    48  -0.07550 -1.0 2.0
   38    33    52    48   0.20000  1.0 3.0
   38    33    52    53   0.15000  1.0 3.0
   38    33    52    55   0.62750  1.0 1.0
   38    33    52    55  -0.30950 -1.0 2.0
   38    33    52    55   0.27300  1.0 3.0
   38    40    44    45   0.15000  1.0 3.0
   38    40   -44    48   0.56750  1.0 1.0
   38    40   -44    48  -0.07550 -1.0 2.0
   38    40   -44    48   0.20000  1.0 3.0
   38    40    44    50   0.86500  1.0 1.0
   38    40    44    50  -0.17500 -1.0 2.0
   38    40    44    50   0.20800  1.0 3.0
   38    40    46    47  -0.11600  1.0 1.0
   38    40    46    47  -0.09450 -1.0 2.0
   38    40    46    47   0.21250  1.0 3.0
   39    38    40    41   0.15000  1.0 3.0
   39    38    40    44   0.15000  1.0 3.0
   39    38    40    46   0.23400  1.0 3.0
   39    38    42    43   0.19450  1.0 3.0
   40    38    42    43  -0.11600  1.0 1.0
   40    38    42    43  -0.09450 -1.0 2.0
   40    38    42    43   0.21250  1.0 3.0
   40    44    48    49   0.15000  1.0 3.0
   40    44    48    52   0.56750  1.0 1.0
   40    44    48    52  -0.07550 -1.0 2.0
   40    44    48    52   0.20000  1.0 3.0
   40    44    48    54   0.62750  1.0 1.0
   40    44    48    54  -0.30950 -1.0 2.0
   40    44    48    54   0.27300  1.0 3.0
   40    44    50    51  -0.11600  1.0 1.0
   40    44    50    51  -0.09450 -1.0 2.0
   40    44    50    51   0.21250  1.0 3.0
   41    40    44    45   0.15000  1.0 3.0
   41    40    44    48   0.15000  1.0 3.0
   41    40    44    50   0.23400  1.0 3.0
   41    40    46    47   0.19450  1.0 3.0
   44    40    46    47  -0.11600  1.0 1.0
   44    40    46    47  -0.09450 -1.0 2.0
   44    40    46    47   0.21250  1.0 3.0
   44    48   -52    33   0.56750  1.0 1.0
   44    48   -52    33  -0.07550 -1.0 2.0
   44    48   -52    33   0.20000  1.0 3.0
   44    48    52    53   0.15000  1.0 3.0
   44    48    52    55   0.62750  1.0 1.0
   44    48    52    55  -0.30950 -1.0 2.0
   44    48    52    55   0.27300  1.0 3.0
   44    48    54    56   0.06250  1.0 1.0
   44    48    54    56  -0.01100 -1.0 2.0
   44    48    54    56   0.28050  1.0 3.0
   45    44    48    49   0.15000  1.0 3.0
   45    44    48    52   0.15000  1.0 3.0
   45    44    48    54   0.23400  1.0 3.0
   45    44    50    51   0.19450  1.0 3.0
   48    44    50    51  -0.11600  1.0 1.0
   48    44    50    51  -0.09450 -1.0 2.0
   48    44    50    51   0.21250  1.0 3.0
   48    52    55    58  -2.65550  1.0 1.0
   48    52    55    58  -0.22350 -1.0 2.0
   48    52    55    58   0.24150  1.0 3.0
   48    54    56    57   0.37050  1.0 3.0
   48    54    56    61   0.06250  1.0 1.0
   48    54    56    61  -0.01100 -1.0 2.0
   48    54    56    61   0.28050  1.0 3.0
   48    54    56    76  -0.53350  1.0 1.0
   48    54    56    76  -0.78350 -1.0 2.0
   48    54    56    76   0.33750  1.0 3.0
   49    48    52    33   0.15000  1.0 3.0
   49    48    52    53   0.15000  1.0 3.0
   49    48    52    55   0.23400  1.0 3.0
   49    48    54    56   0.37050  1.0 3.0
   52    33    38    39   0.15000  1.0 3.0
   52    33   -38    40   0.56750  1.0 1.0
   52    33   -38    40  -0.07550 -1.0 2.0
   52    33   -38    40   0.20000  1.0 3.0
   52    33    38    42   0.86500  1.0 1.0
   52    33    38    42  -0.17500 -1.0 2.0
   52    33    38    42   0.20800  1.0 3.0
   52    48    54    56   0.06250  1.0 1.0
   52    48    54    56  -0.01100 -1.0 2.0
   52    48    54    56   0.28050  1.0 3.0
   52    55    58    59   0.05050  1.0 1.0
   52    55    58    59  -1.30700 -1.0 2.0
   52    55    58    59   0.91550  1.0 3.0
   52    55    58    60   0.05050  1.0 1.0
   52    55    58    60  -1.30700 -1.0 2.0
   52    55    58    60   0.91550  1.0 3.0
   53    52    55    58   0.03000  1.0 3.0
   54    48    52    33   0.62750  1.0 1.0
   54    48    52    33  -0.30950 -1.0 2.0
   54    48    52    33   0.27300  1.0 3.0
   54    48    52    53   0.23400  1.0 3.0
   54    48    52    55   1.11900  1.0 1.0
   54    48    52    55  -1.16350 -1.0 2.0
   54    48    52    55  -0.34150  1.0 3.0
   54    56    61    62   0.23400  1.0 3.0
   54    56    61    63   0.62750  1.0 1.0
   54    56    61    63  -0.30950 -1.0 2.0
   54    56    61    63   0.27300  1.0 3.0
   54    56    61    65   3.18800  1.0 1.0
   54    56    61    65  -1.12350 -1.0 2.0
   54    56    76    72  -0.81800  1.0 1.0
   56    61    63    64   0.15000  1.0 3.0
   56    61    63    68   3.97050  1.0 1.0
   56    61    63    70   0.86500  1.0 1.0
   56    61    63    70  -0.17500 -1.0 2.0
   56    61    63    70   0.20800  1.0 3.0
   56    61    65    66   0.21650  1.0 1.0
   56    61    65    66   0.26250 -1.0 2.0
   56    61    65    66   0.12450  1.0 3.0
   56    61    65    67   0.21650  1.0 1.0
   56    61    65    67   0.26250 -1.0 2.0
   56    61    65    67   0.12450  1.0 3.0
   57    56    61    62   0.15000  1.0 3.0
   57    56    61    63   0.15000  1.0 3.0
   57    56    61    65   0.15000  1.0 3.0
   57    56    76    72   0.37050  1.0 3.0
   61    56    76    72   0.06250  1.0 1.0
   61    56    76    72  -0.01100 -1.0 2.0
   61    56    76    72   0.28050  1.0 3.0
   61    63    68    69   0.15000  1.0 3.0
   61    63   -68    72   0.56750  1.0 1.0
   61    63   -68    72  -0.07550 -1.0 2.0
   61    63   -68    72   0.20000  1.0 3.0
   61    63    68    74   0.86500  1.0 1.0
   61    63    68    74  -0.17500 -1.0 2.0
   61    63    68    74   0.20800  1.0 3.0
   61    63    70    71  -0.11600  1.0 1.0
   61    63    70    71  -0.09450 -1.0 2.0
   61    63    70    71   0.21250  1.0 3.0
   62    61    63    64   0.15000  1.0 3.0
   62    61    63    68   0.15000  1.0 3.0
   62    61    63    70   0.23400  1.0 3.0
   62    61    65    66   0.20000  1.0 3.0
   62    61    65    67   0.20000  1.0 3.0
   63    61    65    66   0.21650  1.0 1.0
   63    61    65    66   0.26250 -1.0 2.0
   63    61    65    66   0.12450  1.0 3.0
   63    61    65    67   0.21650  1.0 1.0
   63    61    65    67   0.26250 -1.0 2.0
   63    61    65    67   0.12450  1.0 3.0
   63    68    72    73   0.15000  1.0 3.0
   63    68    72    76   0.62750  1.0 1.0
   63    68    72    76  -0.30950 -1.0 2.0
   63    68    72    76   0.27300  1.0 3.0
   63    68    72    77   0.56750  1.0 1.0
   63    68    72    77  -0.07550 -1.0 2.0
   63    68    72    77   0.20000  1.0 3.0
   63    68    74    75  -0.11600  1.0 1.0
   63    68    74    75  -0.09450 -1.0 2.0
   63    68    74    75   0.21250  1.0 3.0
   64    63    68    69   0.15000  1.0 3.0
   64    63    68    72   0.15000  1.0 3.0
   64    63    68    74   0.23400  1.0 3.0
   64    63    70    71   0.19450  1.0 3.0
   68    63    70    71  -0.11600  1.0 1.0
   68    63    70    71  -0.09450 -1.0 2.0
   68    63    70    71   0.21250  1.0 3.0
   68    72   -76    56   0.06250  1.0 1.0
   68    72   -76    56  -0.01100 -1.0 2.0
   68    72   -76    56   0.28050  1.0 3.0
   68    72    77    78   0.15000  1.0 3.0
   68    72    77    79   0.15000  1.0 3.0
   68    72    77    80   0.86500  1.0 1.0
   68    72    77    80  -0.17500 -1.0 2.0
   68    72    77    80   0.20800  1.0 3.0
   69    68    72    73   0.15000  1.0 3.0
   69    68    72    76   0.23400  1.0 3.0
   69    68    72    77   0.15000  1.0 3.0
   69    68    74    75   0.19450  1.0 3.0
   72    68    74    75  -0.11600  1.0 1.0
   72    68    74    75  -0.09450 -1.0 2.0
   72    68    74    75   0.21250  1.0 3.0
   72    77    80    81  -0.11600  1.0 1.0
   72    77    80    81  -0.09450 -1.0 2.0
   72    77    80    81   0.21250  1.0 3.0
   73    72    76    56   0.37050  1.0 3.0
   73    72    77    78   0.15000  1.0 3.0
   73    72    77    79   0.15000  1.0 3.0
   73    72    77    80   0.23400  1.0 3.0
   76    56    61    62   0.23400  1.0 3.0
   76    56   -61    63   0.62750  1.0 1.0
   76    56   -61    63  -0.30950 -1.0 2.0
   76    56   -61    63   0.27300  1.0 3.0
   76    56    61    65   3.18800  1.0 1.0
   76    56    61    65  -1.12350 -1.0 2.0
   76    72    77    78   0.23400  1.0 3.0
   76    72    77    79   0.23400  1.0 3.0
   76    72    77    80   3.69350  1.0 1.0
   76    72    77    80  -1.82950 -1.0 2.0
   77    72    76    56   0.06250  1.0 1.0
   77    72    76    56  -0.01100 -1.0 2.0
   77    72    76    56   0.28050  1.0 3.0
   78    77    80    81   0.19450  1.0 3.0
   79    77    80    81   0.19450  1.0 3.0
   74    68    72    73   0.23400  1.0 3.0
   74    68    72    76   3.69350  1.0 1.0
   74    68    72    76  -1.82950 -1.0 2.0
   74    68    72    77   0.86500  1.0 1.0
   74    68    72    77  -0.17500 -1.0 2.0
   74    68    72    77   0.20800  1.0 3.0
   70    63    68    69   0.23400  1.0 3.0
   70    63    68    72   0.86500  1.0 1.0
   70    63    68    72  -0.17500 -1.0 2.0
   70    63    68    72   0.20800  1.0 3.0
   70    63    68    74   3.75450  1.0 1.0
   65    61    63    64   0.15000  1.0 3.0
   65    61    63    68   1.85550  1.0 1.0
   65    61    63    68  -0.84100 -1.0 2.0
   65    61    63    70   5.28650  1.0 1.0
   50    44    48    49   0.23400  1.0 3.0
   50    44    48    52   0.86500  1.0 1.0
   50    44    48    52  -0.17500 -1.0 2.0
   50    44    48    52   0.20800  1.0 3.0
   50    44    48    54   3.69350  1.0 1.0
   50    44    48    54  -1.82950 -1.0 2.0
   46    40    44    45   0.23400  1.0 3.0
   46    40    44    48   0.86500  1.0 1.0
   46    40    44    48  -0.17500 -1.0 2.0
   46    40    44    48   0.20800  1.0 3.0
   46    40    44    50   3.75450  1.0 1.0
   42    38    40    41   0.23400  1.0 3.0
   42    38    40    44   0.86500  1.0 1.0
   42    38    40    44  -0.17500 -1.0 2.0
   42    38    40    44   0.20800  1.0 3.0
   42    38    40    46   3.75450  1.0 1.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
END
