* LIGAND DATABASE FILE (OPLS2005)
*
001      82    86    161    265     477
    1     0 S   NP   _N1_     1    28.93660    95.40145   -19.53165
    2     1 S   H    _HN1     2     1.02776    78.47007   -74.82715
    3     1 S   H    _H1_     3     1.02960    92.79976    33.33708
    4     1 S   H    _H2_     4     1.02835    39.32115   147.05782
    5     1 S   CT   _CA1     5     1.50123   148.28011   171.23236
    6     5 S   HC   _HA1     6     1.09575   105.23034    42.94590
    7     5 S   CO3  _C1_     7     1.53890   112.46610   -77.21631
    8     7 S   O2Z  _O11     8     1.26361   114.99800   -41.13138
    9     7 S   O2Z  _O12     9     1.26268   114.95202   138.04146
   10     5 S   CT   _CB1    10     1.53124   107.42549   160.88430
   11    10 S   HC   HB11    11     1.09810   109.48699   -50.37255
   12    10 S   HC   HB12    12     1.09825   110.34177    66.28096
   13    10 S   CT   _CG1    13     1.52927   112.53483  -171.52847
   14    13 S   HC   HG11    14     1.09448   110.05133   -61.07258
   15    13 S   HC   HG12    15     1.09628   110.19522    57.97508
   16    13 S   C    _CD1    16     1.51752   112.49887   178.44355
   17    16 S   O    _OE1    17     1.22717   123.22770   -11.18467
   18    16 S   N    _N2_    18     1.38631   111.58415   169.52155
   19    18 S   H    _HN2    19     1.01564   118.96050     1.15063
   20    18 S   CT1  _CA2    20     1.46172   123.51401  -178.06043
   21    20 S   HC   _HA2    21     1.09731   109.38402   -15.01741
   22    20 S   C    _C2_    22     1.53389   108.12132  -130.76429
   23    22 S   O    _O2_    23     1.23007   122.30452  -144.68851
   24    20 S   CT   _CB2    32     1.53527   111.38908   107.21297
   25    24 S   HC   HB21    33     1.09391   109.55866    55.45596
   26    24 S   HC   HB22    34     1.09491   110.03308   173.96200
   27    22 S   N    _N3_    24     1.38524   113.30307    42.56717
   28    27 S   H    _HN3    25     1.01532   118.92234    -0.45456
   29    24 S   S    _SG2    35     1.82936   111.45799   -66.92155
   30    27 S   CT   _CA3    26     1.45439   123.37336   175.14966
   31    30 S   HC   HA31    27     1.09528   109.15564    26.03127
   32    30 S   HC   HA32    28     1.09493   107.14662   143.02372
   33    29 S   CT   _C21    36     1.89773   101.75480   159.71541
   34    30 S   CO3  _C3_    29     1.52928   113.15200   -97.38514
   35    34 S   O2Z  _O31    30     1.26398   115.41855   -44.28203
   36    34 S   O2Z  _O32    31     1.26356   114.97103   136.64748
   37    33 S   CT   _C18    37     1.57643   113.75414   -62.26675
   38    37 S   HC   _H40    38     1.10317   104.21294    88.69223
   39    33 S   CT   _C20    52     1.60138   110.93832   165.82210
   40    33 S   NE   _N21    63     1.48666   104.78371    55.21703
   41    40 S   H    _H48    64     1.00988   122.93204   -59.31004
   42    37 S   CT   _C17    39     1.56340   116.24492  -156.51972
   43    42 S   HC   _H39    40     1.09518   106.93412  -134.82967
   44    39 S   CA   _C8_    53     1.52223   100.53261   -85.93807
   45    67 S   CT   _C19    65     1.47778   115.11835    34.28507
   46    45 S   HC   _H41    66     1.09962   105.74227  -160.19393
   47    37 S   CO4  _C12    76     1.53347   116.87106   -24.91822
   48    47 S   O    _O23    77     1.22257   125.82014   -36.02943
   49    42 S   CM   _C10    41     1.52381   115.73665   102.46446
   50    44 S   CA   _C6_    54     1.38776   129.99343   165.73779
   51    50 S   HA   _H28    55     1.08455   121.41639    -3.21790
   52    42 S   CT   _C15    67     1.52004   111.89615   -18.32902
   53    52 S   HC   _H35    68     1.09907   110.44849  -176.84737
   54    52 S   HC   _H36    69     1.09555   110.93516   -60.11836
   55    47 S   OS   _O24    78     1.36855   108.97177   145.96204
   56    49 S   CT   _C13    42     1.51474   114.85909   -67.62213
   57    56 S   HC   _H31    43     1.09413   107.08551    82.65754
   58    56 S   HC   _H32    44     1.09765   110.21088  -163.57785
   59    50 S   CA   _C4_    56     1.39604   118.41694   175.57167
   60    59 S   HA   _H26    57     1.08674   119.78881  -179.84174
   61    49 S   CM   _C11    70     1.34805   125.16962   112.99888
   62    61 S   HC   _H30    71     1.08943   117.98629   179.11221
   63    55 S   CT   _C23    79     1.43109   115.90999   175.76136
   64    63 S   HC   _H45    80     1.09331   107.97245  -163.07409
   65    63 S   HC   _H46    81     1.09275   109.54721    78.71900
   66    63 S   HC   _H47    82     1.09444   111.36836   -44.21268
   67    56 S   NT   _N22    45     1.47323   115.54634   -42.48020
   68    59 S   CA   _C5_    58     1.40251   120.56118    -0.75173
   69    68 S   HA   _H27    59     1.08672   119.65018  -179.21966
   70    61 S   CT   _C22    72     1.49439   128.37286    -2.17142
   71    70 S   HC   _H42    73     1.09500   109.33116  -128.13030
   72    70 S   HC   _H43    74     1.09419   109.80412   113.48713
   73    70 S   HC   _H44    75     1.09114   113.96420    -8.31238
   74    67 S   CT   _C16    46     1.47363   110.30828   150.36617
   75    74 S   HC   _H37    47     1.09698   109.24085   161.43418
   76    74 S   HC   _H38    48     1.09567   113.20543    42.29360
   77    68 S   CA   _C7_    60     1.39646   120.57105     0.54930
   78    77 S   HA   _H29    61     1.08487   120.36924  -179.74056
   79    74 S   CT   _C14    49     1.52849   104.52463   -80.58355
   80    79 S   HC   _H33    50     1.09479   108.21357    87.83100
   81    79 S   HC   _H34    51     1.09497   111.14677  -154.74238
   82    44 S   CA   _C9_    62     1.39614   109.00152   -17.77378
  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  12   5   4   3
  23   2   1   1  20   9  23  11   3  17   8  16  17   7   8   2
  14   8   4   7   2   1   4  10   4   3   6   3   6   4   3   2
   1   1   6   4   3   3   2   1   1   5   4   3   2   1   3   1
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    40    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    42    79    39    44    82    40    41    45    47  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    42    43    49    67    74    79    80    81    39    44    50    77    82    40    41    45    46    52    47    48    55  
   35    36  
   36  
    0  
   38    42    43    49    56    79    39    44    82    40    41    45    52    53    54    61    47    48    55    63  
   42    43    49    39    40    52    47    48    55  
   44    50    51    59    77    82    40    41    45    46    52    53    54    47    42    56    67    74    75    76    79    80    81  
   41    45    47    42    44    50    68    77    78    79    82  
   44    77    82  
   43    49    56    57    58    67    45    46    52    53    54    61    62    70    47    48    55  
   49    56    45    52    53    54    61    47  
   50    51    59    60    68    77    78    82    45    46    52    67    74    79    80    81  
   46    52    53    54    49    50    56    57    58    67    74    75    76    79    80    81    82  
   52    53    54    56    67    74    79  
   48    55    63    64    65    66    49    52  
   55    63  
   56    57    58    67    74    52    53    54    61    62    70    71    72    73  
   51    59    60    68    69    77    82    79  
   59    60    68    82  
   53    54    61    56    67    74    79  
   54    67  
   67  
   63    64    65    66  
   57    58    67    74    75    76    79    61    62    70  
   58    67    74    61  
   67    74    61  
   60    68    69    77    78    82  
   68    69    77  
   62    70    71    72    73    67  
   70    71    72    73  
   64    65    66  
   65    66  
   66  
    0  
   74    75    76    79    80    81  
   69    77    78    82  
   77    78    82  
   71    72    73  
   72    73  
   73  
    0  
   75    76    79    80    81  
   76    79    80    81  
   79    80    81  
   78    82  
   82  
   80    81    82  
   81  
    0  
    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   0.367500   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   39   3.5000   0.0660   0.115000   1.9750   1.7500   0.005000000  -0.741685710
   40   3.3000   0.1700  -0.780000   1.8650   1.6500   0.051222218  -2.220205820
   41   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   45   3.5000   0.0660   0.150000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   49   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   51   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   52   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   56   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   60   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   61   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   65   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   66   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   67   3.3000   0.1700  -0.630000   1.9050   1.6860   0.051222218  -2.220205820
   68   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   69   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   70   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660   0.090000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   78   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   79   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.5500   0.0700   0.200000   2.5000   1.7750   0.001000000  -0.843144165
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   268.000  1.529
   33    39   268.000  1.529
   33    40   382.000  1.448
   37    38   340.000  1.090
   37    42   268.000  1.529
   37    47   317.000  1.522
   42    43   340.000  1.090
   42    49   317.000  1.510
   42    52   268.000  1.529
   49    56   317.000  1.510
   49    61   549.000  1.340
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    67   382.000  1.448
   67    74   382.000  1.448
   67    45   382.000  1.448
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    79   268.000  1.529
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    39   268.000  1.529
   39    44   317.000  1.510
   39    45   268.000  1.529
   44    50   469.000  1.400
   44    82   469.000  1.400
   50    51   367.000  1.080
   50    59   469.000  1.400
   59    60   367.000  1.080
   59    68   469.000  1.400
   68    69   367.000  1.080
   68    77   469.000  1.400
   77    78   367.000  1.080
   77    82   469.000  1.400
   82    40   481.000  1.340
   40    41   434.000  1.010
   45    46   340.000  1.090
   45    52   268.000  1.529
   52    53   340.000  1.090
   52    54   340.000  1.090
   61    62   340.000  1.080
   61    70   317.000  1.510
   70    71   340.000  1.090
   70    72   340.000  1.090
   70    73   340.000  1.090
   47    48   570.000  1.229
   47    55   214.000  1.327
   55    63   320.000  1.410
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   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    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  111.63000
   29    33    39    75.00000  111.63000
   29    33    40    80.00000  108.62000
   33    37    38    37.50000  110.70000
   33    37    42    58.35000  112.70000
   33    37    47    63.00000  111.10000
   33    39    79    58.35000  112.70000
   33    39    44    70.00000  112.17500
   33    39    45    58.35000  112.70000
   33    40    82    50.00000  120.00000
   33    40    41    35.00000  112.50000
   37    42    43    37.50000  110.70000
   37    42    49    70.00000  112.02700
   37    42    52    58.35000  112.70000
   37    47    48    80.00000  120.40000
   37    47    55    81.00000  111.40000
   42    37    38    37.50000  110.70000
   42    49    56    65.00000  117.92700
   42    49    61    70.00000  124.00000
   42    52    45    58.35000  112.70000
   42    52    53    37.50000  110.70000
   42    52    54    37.50000  110.70000
   49    42    43    35.00000  109.50000
   49    56    57    35.00000  109.50000
   49    56    58    35.00000  109.50000
   49    56    67    75.00000  110.70900
   49    61    62    35.00000  120.00000
   49    61    70    70.00000  124.00000
   56    67    74    51.80000  107.20000
   56    67    45    51.80000  107.20000
   58    56    57    33.00000  107.80000
   67    56    57    35.00000  109.50000
   67    56    58    35.00000  109.50000
   67    74    75    35.00000  109.50000
   67    74    76    35.00000  109.50000
   67    74    79    56.20000  109.47000
   67    45    39    56.20000  109.47000
   67    45    46    35.00000  109.50000
   67    45    52    56.20000  109.47000
   74    79    80    37.50000  110.70000
   74    79    81    37.50000  110.70000
   74    79    39    58.35000  112.70000
   76    74    75    33.00000  107.80000
   79    74    75    37.50000  110.70000
   79    74    76    37.50000  110.70000
   79    39    44    70.00000  112.17500
   79    39    45    58.35000  112.70000
   81    79    80    33.00000  107.80000
   39    33    37    58.35000  112.70000
   39    79    80    37.50000  110.70000
   39    79    81    37.50000  110.70000
   39    44    50    70.00000  120.00000
   39    44    82    70.00000  120.00000
   39    45    46    37.50000  110.70000
   39    45    52    58.35000  112.70000
   44    50    51    35.00000  120.00000
   44    50    59    63.00000  120.00000
   44    82    77    63.00000  120.00000
   44    82    40    70.00000  120.10000
   50    59    60    35.00000  120.00000
   50    59    68    63.00000  120.00000
   59    50    51    35.00000  120.00000
   59    68    69    35.00000  120.00000
   59    68    77    63.00000  120.00000
   68    59    60    35.00000  120.00000
   68    77    78    35.00000  120.00000
   68    77    82    63.00000  120.00000
   77    68    69    35.00000  120.00000
   77    82    40    70.00000  120.10000
   82    44    50    63.00000  120.00000
   82    77    78    35.00000  120.00000
   82    40    41    35.00000  113.50000
   40    33    37    80.00000  111.61500
   40    33    39    80.00000  111.61500
   45    67    74    51.80000  107.20000
   45    39    44    70.00000  112.17500
   45    52    53    37.50000  110.70000
   45    52    54    37.50000  110.70000
   52    42    43    37.50000  110.70000
   52    42    49    70.00000  112.02700
   52    45    46    37.50000  110.70000
   54    52    53    33.00000  107.80000
   61    49    56    70.00000  124.00000
   61    70    71    35.00000  109.50000
   61    70    72    35.00000  109.50000
   61    70    73    35.00000  109.50000
   70    61    62    35.00000  117.00000
   72    70    71    33.00000  107.80000
   73    70    71    33.00000  107.80000
   73    70    72    33.00000  107.80000
   47    37    38    35.00000  109.50000
   47    37    42    63.00000  111.10000
   47    55    63    83.00000  116.90000
   55    47    48    83.00000  123.40000
   55    63    64    35.00000  109.50000
   55    63    65    35.00000  109.50000
   55    63    66    35.00000  109.50000
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    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    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   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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    38   0.15000  1.0 3.0
   29    33    37    42   0.44750  1.0 1.0
   29    33    37    42  -0.17800 -1.0 2.0
   29    33    37    42   0.20200  1.0 3.0
   29    33    37    47   0.56750  1.0 1.0
   29    33    37    47  -0.07550 -1.0 2.0
   29    33    37    47   0.20000  1.0 3.0
   29    33    39    79   0.44750  1.0 1.0
   29    33    39    79  -0.17800 -1.0 2.0
   29    33    39    79   0.20200  1.0 3.0
   29    33    39    44   0.56750  1.0 1.0
   29    33    39    44  -0.07550 -1.0 2.0
   29    33    39    44   0.20000  1.0 3.0
   29    33    39    45   0.44750  1.0 1.0
   29    33    39    45  -0.17800 -1.0 2.0
   29    33    39    45   0.20200  1.0 3.0
   29    33    40    82  -0.12500  1.0 1.0
   29    33    40    82  -0.12500 -1.0 2.0
   29    33    40    82   0.25000  1.0 3.0
   29    33    40    41  -0.12500  1.0 1.0
   29    33    40    41  -0.12500 -1.0 2.0
   29    33    40    41   0.25000  1.0 3.0
   33    37    42    43   0.15000  1.0 3.0
   33    37    42    49   0.34400  1.0 1.0
   33    37    42    49   0.09450 -1.0 2.0
   33    37    42    49   0.11100  1.0 3.0
   33    37    42    52   0.56750  1.0 1.0
   33    37    42    52  -0.07550 -1.0 2.0
   33    37    42    52   0.20000  1.0 3.0
   33    37    47    48   0.30150 -1.0 2.0
   33    37    47    55   0.36750  1.0 3.0
   33    39    44    50   0.04150 -1.0 2.0
   33    39   -44    82   0.04150 -1.0 2.0
   33    39    45    67   1.53400  1.0 1.0
   33    39    45    67  -0.09950 -1.0 2.0
   33    39    45    67   0.05700  1.0 3.0
   33    39    45    46   0.15000  1.0 3.0
   33    39   -45    52   0.56750  1.0 1.0
   33    39   -45    52  -0.07550 -1.0 2.0
   33    39   -45    52   0.20000  1.0 3.0
   37    33    39    79   0.56750  1.0 1.0
   37    33    39    79  -0.07550 -1.0 2.0
   37    33    39    79   0.20000  1.0 3.0
   37    33    39    44  -0.03700  1.0 1.0
   37    33    39    44   0.37200 -1.0 2.0
   37    33    39    44  -0.47300  1.0 3.0
   37    33    39    45   0.56750  1.0 1.0
   37    33    39    45  -0.07550 -1.0 2.0
   37    33    39    45   0.20000  1.0 3.0
   37    33    40    82  -0.12500  1.0 1.0
   37    33    40    82  -0.12500 -1.0 2.0
   37    33    40    82   0.25000  1.0 3.0
   37    33    40    41   0.00000  1.0 1.0
   37    42    49    56   0.46850  1.0 1.0
   37    42    49    56   0.08550 -1.0 2.0
   37    42    49    56   0.09800  1.0 3.0
   37    42    49    61   0.09850  1.0 1.0
   37    42    49    61   0.15250 -1.0 2.0
   37    42    49    61  -0.50650  1.0 3.0
   37    42   -52    45   0.56750  1.0 1.0
   37    42   -52    45  -0.07550 -1.0 2.0
   37    42   -52    45   0.20000  1.0 3.0
   37    42    52    53   0.15000  1.0 3.0
   37    42    52    54   0.15000  1.0 3.0
   37    47    55    63   1.63150  1.0 1.0
   37    47    55    63   2.92000 -1.0 2.0
   38    37    42    43   0.15000  1.0 3.0
   38    37    42    49   0.15000  1.0 3.0
   38    37    42    52   0.15000  1.0 3.0
   38    37    47    48   0.00000  1.0 1.0
   38    37    47    55   0.00000  1.0 1.0
   42    37    47    48   0.30150 -1.0 2.0
   42    37    47    55   0.36750  1.0 3.0
   42    49    56    57   0.34800  1.0 3.0
   42    49    56    58   0.34800  1.0 3.0
   42    49    56    67   0.52100  1.0 1.0
   42    49    56    67  -0.20350 -1.0 2.0
   42    49    56    67   0.29750  1.0 3.0
   42    49    61    62   7.00000 -1.0 2.0
   42    49    61    70   7.00000 -1.0 2.0
   43    42    49    56   0.34800  1.0 3.0
   43    42    49    61   0.00000  1.0 1.0
   43    42    52    45   0.15000  1.0 3.0
   43    42    52    53   0.15000  1.0 3.0
   43    42    52    54   0.15000  1.0 3.0
   49    42    52    45   0.34400  1.0 1.0
   49    42    52    45   0.09450 -1.0 2.0
   49    42    52    45   0.11100  1.0 3.0
   49    42    52    53   0.15000  1.0 3.0
   49    42    52    54   0.15000  1.0 3.0
   49    56    67    74  -0.60800  1.0 1.0
   49    56    67    74   1.10050 -1.0 2.0
   49    56    67    74   0.47000  1.0 3.0
   49    56   -67    45  -0.60800  1.0 1.0
   49    56   -67    45   1.10050 -1.0 2.0
   49    56   -67    45   0.47000  1.0 3.0
   49    61    70    71   0.00000  1.0 1.0
   49    61    70    72   0.00000  1.0 1.0
   49    61    70    73   0.00000  1.0 1.0
   56    49    61    62   7.00000 -1.0 2.0
   56    49    61    70   7.00000 -1.0 2.0
   56    67    74    75   0.28000  1.0 3.0
   56    67    74    76   0.28000  1.0 3.0
   56    67    74    79   0.23450  1.0 1.0
   56    67    74    79   0.02050 -1.0 2.0
   56    67    74    79   0.25250  1.0 3.0
   56    67    45    39   0.23450  1.0 1.0
   56    67    45    39   0.02050 -1.0 2.0
   56    67    45    39   0.25250  1.0 3.0
   56    67    45    46   0.28000  1.0 3.0
   56    67    45    52   0.23450  1.0 1.0
   56    67    45    52   0.02050 -1.0 2.0
   56    67    45    52   0.25250  1.0 3.0
   57    56    67    74   0.28000  1.0 3.0
   57    56    67    45   0.28000  1.0 3.0
   58    56    67    74   0.28000  1.0 3.0
   58    56    67    45   0.28000  1.0 3.0
   67    74    79    80   0.15000  1.0 3.0
   67    74    79    81   0.15000  1.0 3.0
   67    74   -79    39   1.53400  1.0 1.0
   67    74   -79    39  -0.09950 -1.0 2.0
   67    74   -79    39   0.05700  1.0 3.0
   67    45   -52    42   1.53400  1.0 1.0
   67    45   -52    42  -0.09950 -1.0 2.0
   67    45   -52    42   0.05700  1.0 3.0
   67    45    52    53   0.15000  1.0 3.0
   67    45    52    54   0.15000  1.0 3.0
   74    67   -45    39   0.23450  1.0 1.0
   74    67   -45    39   0.02050 -1.0 2.0
   74    67   -45    39   0.25250  1.0 3.0
   74    67    45    46   0.28000  1.0 3.0
   74    67    45    52   0.23450  1.0 1.0
   74    67    45    52   0.02050 -1.0 2.0
   74    67    45    52   0.25250  1.0 3.0
   74    79    39    33   0.56750  1.0 1.0
   74    79    39    33  -0.07550 -1.0 2.0
   74    79    39    33   0.20000  1.0 3.0
   74    79    39    44  -0.03700  1.0 1.0
   74    79    39    44   0.37200 -1.0 2.0
   74    79    39    44  -0.47300  1.0 3.0
   74    79   -39    45   0.56750  1.0 1.0
   74    79   -39    45  -0.07550 -1.0 2.0
   74    79   -39    45   0.20000  1.0 3.0
   75    74    79    80   0.15000  1.0 3.0
   75    74    79    81   0.15000  1.0 3.0
   75    74    79    39   0.15000  1.0 3.0
   76    74    79    80   0.15000  1.0 3.0
   76    74    79    81   0.15000  1.0 3.0
   76    74    79    39   0.15000  1.0 3.0
   79    39    44    50   0.04150 -1.0 2.0
   79    39    44    82   0.04150 -1.0 2.0
   79    39   -45    67   1.53400  1.0 1.0
   79    39   -45    67  -0.09950 -1.0 2.0
   79    39   -45    67   0.05700  1.0 3.0
   79    39    45    46   0.15000  1.0 3.0
   79    39    45    52   0.56750  1.0 1.0
   79    39    45    52  -0.07550 -1.0 2.0
   79    39    45    52   0.20000  1.0 3.0
   80    79    39    33   0.15000  1.0 3.0
   80    79    39    44   0.43200  1.0 3.0
   80    79    39    45   0.15000  1.0 3.0
   81    79    39    33   0.15000  1.0 3.0
   81    79    39    44   0.43200  1.0 3.0
   81    79    39    45   0.15000  1.0 3.0
   39    33    37    38   0.15000  1.0 3.0
   39    33    37    42   0.56750  1.0 1.0
   39    33    37    42  -0.07550 -1.0 2.0
   39    33    37    42   0.20000  1.0 3.0
   39    33    37    47  -0.95700  1.0 1.0
   39    33    37    47  -0.18200 -1.0 2.0
   39    33    37    47   0.29450  1.0 3.0
   39    33   -40    82  -0.12500  1.0 1.0
   39    33   -40    82  -0.12500 -1.0 2.0
   39    33   -40    82   0.25000  1.0 3.0
   39    33    40    41   0.00000  1.0 1.0
   39    44    50    51   3.62500 -1.0 2.0
   39    44    50    59   3.62500 -1.0 2.0
   39    44    82    77   3.62500 -1.0 2.0
   39    44   -82    40   3.62500 -1.0 2.0
   39    45   -52    42   0.56750  1.0 1.0
   39    45   -52    42  -0.07550 -1.0 2.0
   39    45   -52    42   0.20000  1.0 3.0
   39    45    52    53   0.15000  1.0 3.0
   39    45    52    54   0.15000  1.0 3.0
   44    39    45    67   0.83750  1.0 1.0
   44    39    45    67   0.32200 -1.0 2.0
   44    39    45    67   0.70600  1.0 3.0
   44    39    45    46   0.43200  1.0 3.0
   44    39    45    52  -0.03700  1.0 1.0
   44    39    45    52   0.37200 -1.0 2.0
   44    39    45    52  -0.47300  1.0 3.0
   44    50    59    60   3.62500 -1.0 2.0
   44    50    59    68   3.62500 -1.0 2.0
   44    82   -40    33  -1.00000  1.0 1.0
   44    82   -40    33   1.25000 -1.0 2.0
   44    82    40    41   1.00000 -1.0 2.0
   50    44    82    77   3.62500 -1.0 2.0
   50    44    82    40   3.62500 -1.0 2.0
   50    59    68    69   3.62500 -1.0 2.0
   50    59   -68    77   3.62500 -1.0 2.0
   51    50    59    60   3.62500 -1.0 2.0
   51    50    59    68   3.62500 -1.0 2.0
   59    68    77    78   3.62500 -1.0 2.0
   59    68    77    82   3.62500 -1.0 2.0
   60    59    68    69   3.62500 -1.0 2.0
   60    59    68    77   3.62500 -1.0 2.0
   68    77   -82    44   3.62500 -1.0 2.0
   68    77    82    40   3.62500 -1.0 2.0
   69    68    77    78   3.62500 -1.0 2.0
   69    68    77    82   3.62500 -1.0 2.0
   77    82    40    33  -1.00000  1.0 1.0
   77    82    40    33   1.25000 -1.0 2.0
   77    82    40    41   1.00000 -1.0 2.0
   78    77    82    44   3.62500 -1.0 2.0
   78    77    82    40   3.62500 -1.0 2.0
   82    44    50    51   3.62500 -1.0 2.0
   82    44   -50    59   3.62500 -1.0 2.0
   40    33    37    38   0.22950  1.0 3.0
   40    33    37    42   1.26750  1.0 1.0
   40    33    37    42  -0.00950 -1.0 2.0
   40    33    37    42   0.30600  1.0 3.0
   40    33    37    47  -2.10200  1.0 1.0
   40    33    37    47  -0.31600 -1.0 2.0
   40    33    37    47   0.13050  1.0 3.0
   40    33    39    79   1.26750  1.0 1.0
   40    33    39    79  -0.00950 -1.0 2.0
   40    33    39    79   0.30600  1.0 3.0
   40    33   -39    44   0.08550  1.0 1.0
   40    33   -39    44   1.07500 -1.0 2.0
   40    33   -39    44  -0.10950  1.0 3.0
   40    33    39    45   1.26750  1.0 1.0
   40    33    39    45  -0.00950 -1.0 2.0
   40    33    39    45   0.30600  1.0 3.0
   45    67    74    75   0.28000  1.0 3.0
   45    67    74    76   0.28000  1.0 3.0
   45    67   -74    79   0.23450  1.0 1.0
   45    67   -74    79   0.02050 -1.0 2.0
   45    67   -74    79   0.25250  1.0 3.0
   45    39    44    50   0.04150 -1.0 2.0
   45    39    44    82   0.04150 -1.0 2.0
   46    45    52    42   0.15000  1.0 3.0
   46    45    52    53   0.15000  1.0 3.0
   46    45    52    54   0.15000  1.0 3.0
   52    42   -49    56   0.46850  1.0 1.0
   52    42   -49    56   0.08550 -1.0 2.0
   52    42   -49    56   0.09800  1.0 3.0
   52    42    49    61   0.09850  1.0 1.0
   52    42    49    61   0.15250 -1.0 2.0
   52    42    49    61  -0.50650  1.0 3.0
   61    49    56    57   0.00000  1.0 1.0
   61    49    56    58   0.00000  1.0 1.0
   61    49    56    67   0.90200  1.0 1.0
   61    49    56    67   0.57900 -1.0 2.0
   61    49    56    67  -0.62100  1.0 3.0
   62    61    70    71   0.33100  1.0 3.0
   62    61    70    72   0.33100  1.0 3.0
   62    61    70    73   0.33100  1.0 3.0
   47    37    42    43  -0.11250  1.0 3.0
   47    37    42    49  -0.98800  1.0 1.0
   47    37    42    49   0.48800 -1.0 2.0
   47    37    42    49   0.76800  1.0 3.0
   47    37    42    52  -0.95700  1.0 1.0
   47    37    42    52  -0.18200 -1.0 2.0
   47    37    42    52   0.29450  1.0 3.0
   47    55    63    64   0.08050  1.0 3.0
   47    55    63    65   0.08050  1.0 3.0
   47    55    63    66   0.08050  1.0 3.0
   48    47    55    63   3.00000 -1.0 2.0
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
   42    56    49    61   1.10000 -1.0 2.0
   50    82    44    39   4.00000 -1.0 2.0
   59    51    50    44   1.10000 -1.0 2.0
   68    60    59    50   1.10000 -1.0 2.0
   77    69    68    59   1.10000 -1.0 2.0
   82    78    77    68   1.10000 -1.0 2.0
   77    40    82    44   4.00000 -1.0 2.0
   41    82    40    33   1.00000 -1.0 2.0
   70    62    61    49   1.10000 -1.0 2.0
   37    55    47    48  10.50000 -1.0 2.0
END
