* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    159    245     468
    1     0 S   NP   _N1_     1    29.19540    91.81284   -21.93312
    2     1 S   H    _HN1     2     1.02817    19.67974   108.57517
    3     1 S   H    _H1_     3     1.02781    89.23590   -89.70118
    4     1 S   H    _H2_     4     1.03124   108.25745    18.85922
    5     1 S   CT   _CA1     5     1.50328   125.82351   153.24252
    6     5 S   HC   _HA1     6     1.09552   105.35285    46.79337
    7     5 S   CO3  _C1_     7     1.53832   112.35230   -73.69587
    8     7 S   O2Z  _O11     8     1.26399   115.12474   -45.21021
    9     7 S   O2Z  _O12     9     1.26241   114.87825   133.88748
   10     5 S   CT   _CB1    10     1.52848   107.14318   164.80288
   11    10 S   HC   HB11    11     1.09795   109.44428   -49.69948
   12    10 S   HC   HB12    12     1.09609   109.76577    66.79073
   13    10 S   CT   _CG1    13     1.52944   113.85656  -171.19380
   14    13 S   HC   HG11    14     1.09556   110.50956   -56.00817
   15    13 S   HC   HG12    15     1.09565   110.41799    63.67265
   16    13 S   C    _CD1    16     1.51879   111.05109  -176.09721
   17    16 S   O    _OE1    17     1.22782   123.06589   -13.52751
   18    16 S   N    _N2_    18     1.38502   112.25538   166.40168
   19    18 S   H    _HN2    19     1.01565   119.39563     3.49183
   20    18 S   CT1  _CA2    20     1.46155   122.64275  -173.58207
   21    20 S   HC   _HA2    21     1.09623   109.25444   -10.56528
   22    20 S   C    _C2_    22     1.53311   109.03864  -126.30059
   23    22 S   O    _O2_    23     1.23030   122.12770  -147.71464
   24    20 S   CT   _CB2    32     1.53461   111.44698   111.04627
   25    24 S   HC   HB21    33     1.09661   109.46498    65.31440
   26    24 S   HC   HB22    34     1.09565   111.06674  -177.31657
   27    22 S   N    _N3_    24     1.38477   113.45989    39.77042
   28    27 S   H    _HN3    25     1.01525   118.89514    -0.58817
   29    24 S   S    _SG2    35     1.82713   114.15501   -53.79189
   30    27 S   CT   _CA3    26     1.45437   123.39020   175.01843
   31    30 S   HC   HA31    27     1.09528   109.16050    25.98409
   32    30 S   HC   HA32    28     1.09493   107.14838   142.97813
   33    29 S   CT   _C22    36     1.82395   100.10755   -74.79749
   34    33 S   HC   _H25    37     1.09477   108.71572   -63.50620
   35    33 S   HC   _H26    38     1.09306   110.31614    53.96534
   36    30 S   CO3  _C3_    29     1.52926   113.14100   -97.43414
   37    36 S   O2Z  _O31    30     1.26397   115.41066   -44.48932
   38    36 S   O2Z  _O32    31     1.26356   114.97627   136.44396
   39    33 S   CM   _C20    39     1.50135   109.00548   175.08626
   40    39 S   CMA  _C21    40     1.34876   127.45973    90.75018
   41    40 S   OM   _O39    41     1.26315   127.88942     1.67911
   42    40 S   OS   _O38    42     1.41577   109.94340  -177.89867
   43    42 S   CT   _C7_    43     1.44643   108.21845     6.89299
   44    43 S   HC   _H3_    44     1.09144   103.97705  -133.19947
   45    43 S   CM   _C6_    45     1.51119   108.69209   113.28021
   46    45 S   HC   _H10    46     1.09052   113.51795    -3.87394
   47    39 S   CT   _C8_    60     1.50092   120.57763   -89.35673
   48    47 S   HC   _H4_    61     1.09445   107.33199    53.63764
   49    45 S   CM   _C5_    47     1.35354   128.95216   170.28475
   50    49 S   CO   _C14    48     1.53012   126.73729     6.68800
   51    49 S   CT   _C4_    82     1.51414   117.59441  -171.14765
   52    51 S   HC   _H7_    83     1.09521   110.26009   128.21385
   53    51 S   HC   _H8_    84     1.09556   112.50036     8.97371
   54    51 S   HC   _H9_    85     1.09412   110.86080  -111.11022
   55    50 S   CT   _C13    49     1.53037   113.20340   -82.69558
   56    55 S   HC   _H13    50     1.09573   111.26825    33.83472
   57    55 S   HC   _H14    51     1.09518   112.21955   -88.18189
   58    50 S   OH   _O34    80     1.43222   110.77627   155.85290
   59    58 S   HO   _H15    81     0.97566   107.22895   -46.74424
   60    55 S   CT   _C12    52     1.52170   102.51458   150.59228
   61    60 S   HC   _H6_    53     1.09447   113.05649  -156.78896
   62    60 S   CT   _C11    54     1.53822   102.58734   -34.75339
   63    60 S   OH   _O35    78     1.42588   109.18584    83.52337
   64    63 S   HO   _H16    79     0.97257   107.47052    62.44090
   65    62 S   CT   _C10    55     1.54566   111.19050   -87.70429
   66    65 S   HC   _H11    56     1.09604   110.05609    29.52511
   67    65 S   HC   _H12    57     1.09949   108.50506   -81.58771
   68    50 S   OS   _O33    73     1.43130   111.81056    37.05582
   69    62 S   CT   _C15    74     1.52916   113.39497   148.21640
   70    69 S   HC   _H17    75     1.09482   111.40560   -61.96121
   71    69 S   HC   _H18    76     1.09428   111.03210  -179.82086
   72    69 S   HC   _H19    77     1.09479   111.44969    59.40192
   73    65 S   CT   _C9_    58     1.55190   117.83478   154.59675
   74    73 S   HC   _H5_    59     1.09674   109.51788    64.60521
   75    73 S   OS   _O36    62     1.45391   106.14047  -177.64158
   76    75 S   CO4  _C16    63     1.35824   118.11093   -88.01326
   77    76 S   O    _O37    64     1.22229   126.10473     1.96712
   78    76 S   CM   _C17    65     1.48958   109.32616  -178.18814
   79    78 S   CM   _C18    66     1.34141   117.43051  -174.72370
   80    79 S   HC   _H20    67     1.08549   120.93151  -179.76097
   81    79 S   HC   _H21    68     1.08531   122.45265     0.24549
   82    78 S   CT   _C19    69     1.49809   120.05196     5.68489
   83    82 S   HC   _H22    70     1.09495   110.69872   -60.88738
   84    82 S   HC   _H23    71     1.09464   110.49784    59.68889
   85    82 S   HC   _H24    72     1.09537   111.86688   179.32449
  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   6   5   4   3
  10   4   3   2   1   1  12   8   3   8  12   6  13   4  10   4
  13  16   6   2   1   1  12   7   6   4   1  13   6  13   4   1
  11   6   5   5   4   2   1   1   5   2   5   9   3   7   6   2
   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    47  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    73    47    48  
   35    39    40    47  
   39    40    47  
   37    38  
   38  
    0  
   40    41    42    43    44    45    65    73    74    47    48    75  
   41    42    43    44    45    73    47    48  
   42    43    47  
   43    44    45    46    49    73    47    48  
   44    45    46    49    50    65    73    74    47    48    75    51  
   45    46    49    73    47    48  
   46    49    50    55    73    47    48    68    58    51    52    53    54  
   49    50    47    51  
   48    75    76    49    62    65    66    67    73    74  
   75    65    73    74  
   50    55    56    57    60    62    68    58    59    51    52    53    54  
   55    56    57    60    61    62    65    68    69    63    58    59    51    52    53    54  
   52    53    54    55    58    68  
   53    54  
   54  
    0  
   56    57    60    61    62    65    68    69    63    64    58    59  
   57    60    61    62    68    63    58  
   60    61    62    68    63    58  
   59    60    62    68  
   68  
   61    62    65    66    67    73    68    69    70    71    72    63    64  
   62    65    68    69    63    64  
   65    66    67    73    74    75    68    69    70    71    72    63    64  
   64    65    68    69  
    0  
   66    67    73    74    75    76    68    69    70    71    72  
   67    73    74    75    68    69  
   73    74    75    68    69  
   69    70    71    72    73  
   70    71    72    73  
   71    72  
   72  
    0  
   74    75    76    77    78  
   75    76  
   76    77    78    79    82  
   77    78    79    80    81    82    83    84    85  
   78    79    82  
   79    80    81    82    83    84    85  
   80    81    82    83    84    85  
   81    82  
   82  
   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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   42   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   46   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5000   0.0660   0.364700   1.9750   1.7500   0.005000000  -0.741685710
   51   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.120000   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   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   59   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   60   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   63   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   64   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   69   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   75   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   76   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   77   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   78   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   79   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.510
   39    40   465.000  1.376
   39    47   317.000  1.510
   40    41   745.000  1.250
   40    42   440.000  1.360
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   317.000  1.510
   43    47   268.000  1.529
   45    46   340.000  1.080
   45    49   549.000  1.340
   49    50   317.000  1.510
   49    51   317.000  1.510
   50    55   250.000  1.527
   50    68   320.000  1.380
   50    58   380.000  1.407
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    60   268.000  1.529
   60    61   340.000  1.090
   60    62   268.000  1.529
   60    63   320.000  1.410
   62    65   268.000  1.529
   62    68   320.000  1.410
   62    69   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    73   268.000  1.529
   73    74   340.000  1.090
   73    47   268.000  1.529
   73    75   320.000  1.410
   47    48   340.000  1.090
   75    76   214.000  1.327
   76    77   570.000  1.229
   76    78   320.000  1.462
   78    79   549.000  1.340
   78    82   317.000  1.510
   79    80   340.000  1.080
   79    81   340.000  1.080
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   63    64   553.000  0.945
   58    59   553.000  0.945
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  112.20000
   33    39    40    70.00000  124.00000
   33    39    47    65.00000  117.92700
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    65.00000  137.10300
   39    40    42    80.00000  120.01400
   39    47    43    70.00000  112.02700
   39    47    73    70.00000  112.02700
   39    47    48    35.00000  109.50000
   40    42    43    90.00000  111.18400
   42    40    41    65.00000  121.00000
   42    43    44    35.00000  109.50000
   42    43    45    85.00000  110.90400
   42    43    47    50.00000  109.50000
   43    45    46    35.00000  117.00000
   43    45    49    70.00000  124.00000
   43    47    73    58.35000  112.70000
   43    47    48    37.50000  110.70000
   45    43    44    35.00000  109.50000
   45    49    50    70.00000  124.00000
   45    49    51    70.00000  124.00000
   49    45    46    35.00000  120.00000
   49    50    55    70.00000  112.02700
   49    50    68    85.00000  110.90400
   49    50    58    90.00000  110.39200
   49    51    52    35.00000  109.50000
   49    51    53    35.00000  109.50000
   49    51    54    35.00000  109.50000
   50    55    56    45.00000  108.72000
   50    55    57    45.00000  108.72000
   50    55    60    75.00000  109.43000
   50    68    62    60.00000  109.50000
   50    58    59    70.00000  107.92000
   55    60    61    37.50000  110.70000
   55    60    62    58.35000  112.70000
   55    60    63    50.00000  109.50000
   57    55    56    33.00000  107.80000
   60    55    56    37.50000  110.70000
   60    55    57    37.50000  110.70000
   60    62    65    58.35000  112.70000
   60    62    68    50.00000  109.50000
   60    62    69    58.35000  112.70000
   60    63    64    55.00000  108.50000
   62    60    61    37.50000  110.70000
   62    65    66    37.50000  110.70000
   62    65    67    37.50000  110.70000
   62    65    73    58.35000  112.70000
   62    69    70    37.50000  110.70000
   62    69    71    37.50000  110.70000
   62    69    72    37.50000  110.70000
   65    73    74    37.50000  110.70000
   65    73    47    58.35000  112.70000
   65    73    75    50.00000  109.50000
   67    65    66    33.00000  107.80000
   73    65    66    37.50000  110.70000
   73    65    67    37.50000  110.70000
   73    47    48    37.50000  110.70000
   73    75    76    83.00000  116.90000
   47    39    40    70.00000  124.00000
   47    43    44    37.50000  110.70000
   47    43    45    70.00000  112.02700
   47    73    74    37.50000  110.70000
   75    73    74    35.00000  109.50000
   75    73    47    50.00000  109.50000
   75    76    77    83.00000  123.40000
   75    76    78    90.00000  111.29400
   76    78    79    65.00000  118.96000
   76    78    82    65.00000  116.34900
   78    76    77    80.00000  123.72100
   78    79    80    35.00000  120.00000
   78    79    81    35.00000  120.00000
   78    82    83    35.00000  109.50000
   78    82    84    35.00000  109.50000
   78    82    85    35.00000  109.50000
   81    79    80    35.00000  117.00000
   82    78    79    70.00000  124.00000
   84    82    83    33.00000  107.80000
   85    82    83    33.00000  107.80000
   85    82    84    33.00000  107.80000
   68    50    55    90.00000  108.56700
   68    62    65    50.00000  109.50000
   69    62    65    58.35000  112.70000
   69    62    68    50.00000  109.50000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   63    60    61    35.00000  109.50000
   63    60    62    50.00000  109.50000
   58    50    55    90.00000  110.19100
   58    50    68   110.00000  112.08000
   51    49    50    65.00000  117.92700
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  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    39    40   0.42700  1.0 1.0
   29    33    39    40  -0.70350 -1.0 2.0
   29    33    39    40  -0.43150  1.0 3.0
   29    33    39    47   0.30250  1.0 1.0
   29    33    39    47  -0.14950 -1.0 2.0
   29    33    39    47   0.36900  1.0 3.0
   33    39    40    41   7.00000 -1.0 2.0
   33    39    40    42   7.00000 -1.0 2.0
   33    39    47    43   0.46850  1.0 1.0
   33    39    47    43   0.08550 -1.0 2.0
   33    39    47    43   0.09800  1.0 3.0
   33    39    47    73   0.46850  1.0 1.0
   33    39    47    73   0.08550 -1.0 2.0
   33    39    47    73   0.09800  1.0 3.0
   33    39    47    48   0.34800  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    47   0.34800  1.0 3.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    47   0.34800  1.0 3.0
   39    40   -42    43  -2.26850  1.0 1.0
   39    40   -42    43   3.39050 -1.0 2.0
   40    39   -47    43   0.09850  1.0 1.0
   40    39   -47    43   0.15250 -1.0 2.0
   40    39   -47    43  -0.50650  1.0 3.0
   40    39    47    73   0.09850  1.0 1.0
   40    39    47    73   0.15250 -1.0 2.0
   40    39    47    73  -0.50650  1.0 3.0
   40    39    47    48   0.00000  1.0 1.0
   40    42    43    44   0.08050  1.0 3.0
   40    42    43    45  -0.48150  1.0 1.0
   40    42    43    45   0.09250 -1.0 2.0
   40    42    43    45  -0.12850  1.0 3.0
   40    42   -43    47  -0.46850  1.0 1.0
   40    42   -43    47   0.09300 -1.0 2.0
   40    42   -43    47  -0.12850  1.0 3.0
   41    40    42    43   2.00000 -1.0 2.0
   42    43    45    46   0.00000  1.0 1.0
   42    43    45    49   0.39000  1.0 1.0
   42    43    45    49  -0.05800 -1.0 2.0
   42    43    45    49  -0.55150  1.0 3.0
   42    43   -47    39   0.61850  1.0 1.0
   42    43   -47    39  -0.22750 -1.0 2.0
   42    43   -47    39   0.15300  1.0 3.0
   42    43    47    73   0.62750  1.0 1.0
   42    43    47    73  -0.30950 -1.0 2.0
   42    43    47    73   0.27300  1.0 3.0
   42    43    47    48   0.23400  1.0 3.0
   43    45    49    50   7.00000 -1.0 2.0
   43    45    49    51   7.00000 -1.0 2.0
   44    43    45    46   0.33100  1.0 3.0
   44    43    45    49   0.00000  1.0 1.0
   44    43    47    39   0.15000  1.0 3.0
   44    43    47    73   0.15000  1.0 3.0
   44    43    47    48   0.15000  1.0 3.0
   45    43    47    39   0.31000  1.0 1.0
   45    43    47    39   0.14700 -1.0 2.0
   45    43    47    39   0.07550  1.0 3.0
   45    43    47    73   0.34400  1.0 1.0
   45    43    47    73   0.09450 -1.0 2.0
   45    43    47    73   0.11100  1.0 3.0
   45    43    47    48   0.15000  1.0 3.0
   45    49    50    55   0.09850  1.0 1.0
   45    49    50    55   0.15250 -1.0 2.0
   45    49    50    55  -0.50650  1.0 3.0
   45    49    50    68   0.39000  1.0 1.0
   45    49    50    68  -0.05800 -1.0 2.0
   45    49    50    68  -0.55150  1.0 3.0
   45    49    50    58   0.67800  1.0 1.0
   45    49    50    58   0.47050 -1.0 2.0
   45    49    50    58  -0.62500  1.0 3.0
   45    49    51    52   0.00000  1.0 1.0
   45    49    51    53   0.00000  1.0 1.0
   45    49    51    54   0.00000  1.0 1.0
   46    45    49    50   7.00000 -1.0 2.0
   46    45    49    51   7.00000 -1.0 2.0
   49    50    55    56   0.15000  1.0 3.0
   49    50    55    57   0.15000  1.0 3.0
   49    50    55    60   0.34400  1.0 1.0
   49    50    55    60   0.09450 -1.0 2.0
   49    50    55    60   0.11100  1.0 3.0
   49    50    68    62  -0.77900  1.0 1.0
   49    50    68    62  -0.36900 -1.0 2.0
   49    50    68    62   0.40400  1.0 3.0
   49    50    58    59  -0.07800  1.0 1.0
   49    50    58    59  -0.21500 -1.0 2.0
   49    50    58    59  -0.03150  1.0 3.0
   50    49    51    52   0.34800  1.0 3.0
   50    49    51    53   0.34800  1.0 3.0
   50    49    51    54   0.34800  1.0 3.0
   50    55    60    61   0.15000  1.0 3.0
   50    55   -60    62   3.97050  1.0 1.0
   50    55    60    63   0.86500  1.0 1.0
   50    55    60    63  -0.17500 -1.0 2.0
   50    55    60    63   0.20800  1.0 3.0
   55    50   -68    62   0.06250  1.0 1.0
   55    50   -68    62  -0.01100 -1.0 2.0
   55    50   -68    62   0.28050  1.0 3.0
   55    50    58    59  -0.11600  1.0 1.0
   55    50    58    59  -0.09450 -1.0 2.0
   55    50    58    59   0.21250  1.0 3.0
   55    60    62    65   0.56750  1.0 1.0
   55    60    62    65  -0.07550 -1.0 2.0
   55    60    62    65   0.20000  1.0 3.0
   55    60   -62    68   0.62750  1.0 1.0
   55    60   -62    68  -0.30950 -1.0 2.0
   55    60   -62    68   0.27300  1.0 3.0
   55    60    62    69   0.56750  1.0 1.0
   55    60    62    69  -0.07550 -1.0 2.0
   55    60    62    69   0.20000  1.0 3.0
   55    60    63    64  -0.11600  1.0 1.0
   55    60    63    64  -0.09450 -1.0 2.0
   55    60    63    64   0.21250  1.0 3.0
   56    55    60    61   0.15000  1.0 3.0
   56    55    60    62   0.15000  1.0 3.0
   56    55    60    63   0.23400  1.0 3.0
   57    55    60    61   0.15000  1.0 3.0
   57    55    60    62   0.15000  1.0 3.0
   57    55    60    63   0.23400  1.0 3.0
   60    62    65    66   0.15000  1.0 3.0
   60    62    65    67   0.15000  1.0 3.0
   60    62    65    73   0.56750  1.0 1.0
   60    62    65    73  -0.07550 -1.0 2.0
   60    62    65    73   0.20000  1.0 3.0
   60    62   -68    50   0.06250  1.0 1.0
   60    62   -68    50  -0.01100 -1.0 2.0
   60    62   -68    50   0.28050  1.0 3.0
   60    62    69    70   0.15000  1.0 3.0
   60    62    69    71   0.15000  1.0 3.0
   60    62    69    72   0.15000  1.0 3.0
   61    60    62    65   0.15000  1.0 3.0
   61    60    62    68   0.23400  1.0 3.0
   61    60    62    69   0.15000  1.0 3.0
   61    60    63    64   0.19450  1.0 3.0
   62    60    63    64  -0.11600  1.0 1.0
   62    60    63    64  -0.09450 -1.0 2.0
   62    60    63    64   0.21250  1.0 3.0
   62    65    73    74   0.15000  1.0 3.0
   62    65    73    47   0.56750  1.0 1.0
   62    65    73    47  -0.07550 -1.0 2.0
   62    65    73    47   0.20000  1.0 3.0
   62    65    73    75   0.62750  1.0 1.0
   62    65    73    75  -0.30950 -1.0 2.0
   62    65    73    75   0.27300  1.0 3.0
   65    62    68    50   0.06250  1.0 1.0
   65    62    68    50  -0.01100 -1.0 2.0
   65    62    68    50   0.28050  1.0 3.0
   65    62    69    70   0.15000  1.0 3.0
   65    62    69    71   0.15000  1.0 3.0
   65    62    69    72   0.15000  1.0 3.0
   65    73    47    39   0.34400  1.0 1.0
   65    73    47    39   0.09450 -1.0 2.0
   65    73    47    39   0.11100  1.0 3.0
   65    73    47    43   0.56750  1.0 1.0
   65    73    47    43  -0.07550 -1.0 2.0
   65    73    47    43   0.20000  1.0 3.0
   65    73    47    48   0.15000  1.0 3.0
   65    73    75    76  -0.25900  1.0 1.0
   65    73    75    76  -0.47000 -1.0 2.0
   65    73    75    76   0.11750  1.0 3.0
   66    65    73    74   0.15000  1.0 3.0
   66    65    73    47   0.15000  1.0 3.0
   66    65    73    75   0.23400  1.0 3.0
   67    65    73    74   0.15000  1.0 3.0
   67    65    73    47   0.15000  1.0 3.0
   67    65    73    75   0.23400  1.0 3.0
   73    75    76    77   3.00000 -1.0 2.0
   73    75    76    78   2.00000 -1.0 2.0
   74    73    47    39   0.15000  1.0 3.0
   74    73    47    43   0.15000  1.0 3.0
   74    73    47    48   0.15000  1.0 3.0
   74    73    75    76   0.08050  1.0 3.0
   47    39    40    41   7.00000 -1.0 2.0
   47    39   -40    42   7.00000 -1.0 2.0
   47    43    45    46   0.00000  1.0 1.0
   47    43    45    49   0.09850  1.0 1.0
   47    43    45    49   0.15250 -1.0 2.0
   47    43    45    49  -0.50650  1.0 3.0
   47    73    75    76  -0.25900  1.0 1.0
   47    73    75    76  -0.47000 -1.0 2.0
   47    73    75    76   0.11750  1.0 3.0
   75    73    47    39   0.61850  1.0 1.0
   75    73    47    39  -0.22750 -1.0 2.0
   75    73    47    39   0.15300  1.0 3.0
   75    73    47    43   0.62750  1.0 1.0
   75    73    47    43  -0.30950 -1.0 2.0
   75    73    47    43   0.27300  1.0 3.0
   75    73    47    48   0.23400  1.0 3.0
   75    76    78    79  -0.56150  1.0 1.0
   75    76    78    79   2.19150 -1.0 2.0
   75    76    78    82  -0.15000  1.0 1.0
   75    76    78    82   0.89550 -1.0 2.0
   75    76    78    82  -0.06900  1.0 3.0
   76    78    79    80   7.00000 -1.0 2.0
   76    78    79    81   7.00000 -1.0 2.0
   76    78    82    83   0.15000  1.0 3.0
   76    78    82    84   0.15000  1.0 3.0
   76    78    82    85   0.15000  1.0 3.0
   77    76    78    79   1.00000 -1.0 2.0
   77    76    78    82  -0.64400  1.0 1.0
   77    76    78    82   0.26850 -1.0 2.0
   79    78    82    83   0.00000  1.0 1.0
   79    78    82    84   0.00000  1.0 1.0
   79    78    82    85   0.00000  1.0 1.0
   82    78    79    80   7.00000 -1.0 2.0
   82    78    79    81   7.00000 -1.0 2.0
   68    50    55    56   0.23400  1.0 3.0
   68    50    55    57   0.23400  1.0 3.0
   68    50   -55    60   0.62750  1.0 1.0
   68    50   -55    60  -0.30950 -1.0 2.0
   68    50   -55    60   0.27300  1.0 3.0
   68    50    58    59  -0.50000  1.0 1.0
   68    50    58    59  -0.73950 -1.0 2.0
   68    50    58    59   0.17150  1.0 3.0
   68    62    65    66   0.23400  1.0 3.0
   68    62    65    67   0.23400  1.0 3.0
   68    62    65    73   0.62750  1.0 1.0
   68    62    65    73  -0.30950 -1.0 2.0
   68    62    65    73   0.27300  1.0 3.0
   68    62    69    70   0.23400  1.0 3.0
   68    62    69    71   0.23400  1.0 3.0
   68    62    69    72   0.23400  1.0 3.0
   69    62    65    66   0.15000  1.0 3.0
   69    62    65    67   0.15000  1.0 3.0
   69    62    65    73   0.56750  1.0 1.0
   69    62    65    73  -0.07550 -1.0 2.0
   69    62    65    73   0.20000  1.0 3.0
   69    62    68    50   0.06250  1.0 1.0
   69    62    68    50  -0.01100 -1.0 2.0
   69    62    68    50   0.28050  1.0 3.0
   63    60    62    65   0.86500  1.0 1.0
   63    60    62    65  -0.17500 -1.0 2.0
   63    60    62    65   0.20800  1.0 3.0
   63    60    62    68   3.69350  1.0 1.0
   63    60    62    68  -1.82950 -1.0 2.0
   63    60    62    69   0.86500  1.0 1.0
   63    60    62    69  -0.17500 -1.0 2.0
   63    60    62    69   0.20800  1.0 3.0
   58    50    55    56   0.23400  1.0 3.0
   58    50    55    57   0.23400  1.0 3.0
   58    50    55    60   0.86500  1.0 1.0
   58    50    55    60  -0.17500 -1.0 2.0
   58    50    55    60   0.20800  1.0 3.0
   58    50    68    62  -0.70900  1.0 1.0
   58    50    68    62  -1.18000 -1.0 2.0
   58    50    68    62   0.91650  1.0 3.0
   51    49    50    55   0.46850  1.0 1.0
   51    49    50    55   0.08550 -1.0 2.0
   51    49    50    55   0.09800  1.0 3.0
   51    49    50    68   0.09700  1.0 1.0
   51    49    50    68   0.15600 -1.0 2.0
   51    49    50    68  -0.50800  1.0 3.0
   51    49    50    58   0.18000  1.0 1.0
   51    49    50    58   0.16450 -1.0 2.0
   51    49    50    58   0.04450  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
   37    30    36    38  10.50000 -1.0 2.0
   33    47    39    40   1.10000 -1.0 2.0
   41    42    40    39   1.10000 -1.0 2.0
   43    46    45    49   1.10000 -1.0 2.0
   50    51    49    45   1.10000 -1.0 2.0
   75    78    76    77  10.50000 -1.0 2.0
   76    82    78    79  15.00000 -1.0 2.0
   80    81    79    78  15.00000 -1.0 2.0
END
