* LIGAND DATABASE FILE (OPLS2005)
*
001      85    87    155    235     450
    1     0 S   NP   _N1_     1    33.51495   101.88308   -19.84279
    2     1 S   H    _HN1     2     1.02873    54.47711  -117.13087
    3     1 S   H    _H1_     3     1.02719    98.30258   137.43081
    4     1 S   H    _H2_     4     1.03484   152.45506   -61.61040
    5     1 S   CT   _CA1     5     1.50215    64.35132    27.95238
    6     5 S   HC   _HA1     6     1.09533   105.04643   144.45305
    7     5 S   CO3  _C1_     7     1.53741   113.08792    23.60843
    8     7 S   O2Z  _O11     8     1.26450   115.02906   -31.70179
    9     7 S   O2Z  _O12     9     1.26218   115.19194   147.71975
   10     5 S   CT   _CB1    10     1.52916   107.25444   -97.16586
   11    10 S   HC   HB11    11     1.09525   109.06846   -41.98743
   12    10 S   HC   HB12    12     1.09834   110.55137    73.54039
   13    10 S   CT   _CG1    13     1.53245   113.24634  -164.29724
   14    13 S   HC   HG11    14     1.09529   110.97027   -89.80591
   15    13 S   HC   HG12    15     1.09501   111.48859    29.67571
   16    13 S   C    _CD1    16     1.51486   109.31823   149.83148
   17    16 S   O    _OE1    17     1.22781   122.08727    95.46205
   18    16 S   N    _N2_    18     1.38556   112.31653   -81.13057
   19    18 S   H    _HN2    19     1.01755   118.76000    -4.94245
   20    18 S   CT1  _CA2    20     1.45887   122.95966   169.12587
   21    20 S   HC   _HA2    21     1.09716   108.80131    29.40769
   22    20 S   C    _C2_    22     1.53393   108.82230   -86.29298
   23    22 S   O    _O2_    23     1.23144   121.01228   151.44535
   24    20 S   CT   _CB2    32     1.53205   111.58341   153.21609
   25    24 S   HC   HB21    33     1.09172   110.43901    45.62137
   26    24 S   HC   HB22    34     1.09554   110.28041   163.71533
   27    22 S   N    _N3_    24     1.38223   114.69062   -35.88902
   28    27 S   H    _HN3    25     1.01633   119.23935     2.32574
   29    24 S   S    _SG2    35     1.82840   111.13533   -78.31663
   30    27 S   CT   _CA3    26     1.45318   123.20504  -178.15358
   31    30 S   HC   HA31    27     1.09549   107.96167   -58.87423
   32    30 S   HC   HA32    28     1.09567   107.67189    57.14625
   33    29 S   CT   _C22    36     1.86687   102.31676   122.78028
   34    30 S   CO3  _C3_    29     1.52943   113.20069  -179.90721
   35    34 S   O2Z  _O31    30     1.26502   115.50798    49.83526
   36    34 S   O2Z  _O32    31     1.26321   115.02158  -130.37255
   37    33 S   CM   _C21    37     1.52255   107.88525   -67.64196
   38    37 S   HC   _H18    38     1.09577   112.20800   -46.50479
   39    33 S   CT   _C23    78     1.53597   108.80231    62.32074
   40    39 S   HC   _H19    79     1.09707   111.49160    50.58166
   41    39 S   HC   _H20    80     1.09564   111.13798   168.73652
   42    39 S   HC   _H21    81     1.09384   112.91812   -70.51510
   43    33 S   CT   _C24    82     1.54102   105.26614   177.89244
   44    43 S   HC   _H22    83     1.09697   111.87662   -61.55177
   45    43 S   HC   _H23    84     1.09742   112.38258    59.88399
   46    43 S   HC   _H24    85     1.09567   110.62278   179.26832
   47    37 S   CMA  _C20    39     1.35757   132.74666   134.79410
   48    47 S   OM   _O39    40     1.26859   122.47592  -179.75213
   49    47 S   OS   _O38    41     1.41164   112.77994     0.85752
   50    49 S   CT   _C7_    42     1.43952   117.80942   174.79000
   51    50 S   HC   _H4_    43     1.09801   110.89155   -35.70875
   52    50 S   CA   _C8_    44     1.51630   110.34329  -151.91255
   53    52 S   CA   _C9_    45     1.40215   120.36461  -137.60955
   54    53 S   CA   _C10    46     1.40012   120.73967   178.76742
   55    54 S   HA   _H8_    47     1.08741   120.08363  -178.62641
   56    53 S   OS   _O37    59     1.37045   124.48721    -1.49724
   57    54 S   CA   _C11    48     1.39406   120.55666     2.37224
   58    57 S   HA   _H9_    49     1.08701   119.20417   179.50268
   59    56 S   CT   _C17    60     1.43962   117.19271   -11.48611
   60    57 S   CA   _C12    50     1.39353   119.78511     0.92493
   61    50 S   CT   _C6_    61     1.53932   109.53593    86.70573
   62    61 S   HC   _H3_    62     1.09603   110.00278   -71.98815
   63    59 S   CT   _C18    70     1.53800   109.08001   -83.62324
   64    63 S   HC   _H12    71     1.09643   110.62162   -58.48039
   65    63 S   HC   _H13    72     1.09496   111.32490  -179.02442
   66    63 S   HC   _H14    73     1.09441   112.29283    59.26147
   67    59 S   CT   _C19    74     1.53918   105.48752   160.60904
   68    67 S   HC   _H15    75     1.09649   110.79044    61.14045
   69    67 S   HC   _H16    76     1.09570   111.52235   -56.37977
   70    67 S   HC   _H17    77     1.09498   111.53888  -178.06386
   71    52 S   CA   _C13    51     1.40609   122.18756    46.11740
   72    61 S   OS   _O34    63     1.45434   108.72245    48.19486
   73    71 S   OS   _O35    52     1.41630   118.58137     2.29226
   74    72 S   CO4  _C5_    64     1.36041   118.48449  -109.91056
   75    74 S   O    _O33    65     1.22278   126.70391     0.64831
   76    73 S   CO4  _C14    53     1.38973   122.59331   178.28115
   77    76 S   O    _O36    54     1.22578   122.37755  -177.80358
   78    74 S   CT   _C4_    66     1.49910   109.12897  -178.20256
   79    78 S   HC   _H5_    67     1.09329   109.95986   -50.54562
   80    78 S   HC   _H6_    68     1.09252   109.64399  -169.02639
   81    78 S   HC   _H7_    69     1.09252   109.66708    71.19573
   82    76 S   CM   _C15    55     1.47192   116.60287     2.31105
   83    82 S   HC   _H10    56     1.08414   117.21036   178.08910
   84    60 S   CM   _C16    57     1.45373   121.44179   177.97977
   85    84 S   HC   _H11    58     1.08456   119.02773     2.47915
  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
  13   2   1   1  13   5   8   3   2   1   4   2   1   1   6   2
   9  15   7  14  12   8   4  14   7   3  12   7  14   4   8   3
   2   1   4   2   1   1   6   6   5   5   4   5   3   3   2   1
   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47    39    40    41    42    43    44    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    47    48    49    39    40    41    42    43    44    45    46  
   35    36  
   36  
    0  
   38    47    48    49    50    39    40    41    42    43    44    45    46  
   47    48    49    39    43  
   40    41    42    43    44    45    46    47  
   41    42    43  
   42    43  
   43  
   44    45    46    47  
   45    46  
   46  
    0  
   48    49    50    51    52    61  
   49    50  
   50    51    52    53    71    59    61    62    72  
   51    52    53    54    60    71    73    56    59    61    62    72    74    63    67  
   52    53    71    59    61    62    72  
   53    54    55    57    60    71    73    76    84    56    59    61    62    72  
   54    55    57    58    60    71    73    56    59    61    63    67  
   55    57    58    60    71    84    56    59  
   57    58    60    56  
   59    61    62    72    63    64    65    66    67    68    69    70    57    71  
   58    60    71    73    82    84    85  
   60    71    84  
   61    62    72    74    63    64    65    66    67    68    69    70  
   71    73    76    82    83    84    85  
   62    72    74    75    78    63    64    65    66    67    68    69    70    71  
   72    74    63    67  
   64    65    66    67    68    69    70    72  
   65    66    67  
   66    67  
   67  
   68    69    70    72  
   69    70  
   70  
    0  
   73    76    77    82    84    85  
   74    75    78    79    80    81  
   76    77    82    83    84  
   75    78    79    80    81  
   78    79    80    81  
   77    82    83    84    85  
   82    83    84  
   79    80    81  
   80    81  
   81  
    0  
   83    84    85  
   84    85  
   85  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   48   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   49   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   50   3.5000   0.0660   0.211800   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5500   0.0700  -0.041800   2.5000   1.7750   0.001000000  -0.843144165
   53   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   54   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   55   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   56   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   57   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   58   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   59   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   60   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   61   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   63   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5500   0.0700   0.135000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.0000   0.1700  -0.215000   1.7660   1.5600   0.020110767  -0.896042159
   74   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   75   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   80   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   81   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   82   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   85   2.4200   0.0300   0.115000   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    39   268.000  1.529
   33    43   268.000  1.529
   37    38   340.000  1.080
   37    47   465.000  1.376
   47    48   745.000  1.250
   47    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   317.000  1.510
   50    61   268.000  1.529
   52    53   469.000  1.400
   52    71   469.000  1.400
   53    54   469.000  1.400
   53    56   450.000  1.364
   54    55   367.000  1.080
   54    57   469.000  1.400
   57    58   367.000  1.080
   57    60   469.000  1.400
   60    71   469.000  1.400
   60    84   320.000  1.460
   71    73   450.000  1.364
   73    76   214.000  1.327
   76    77   570.000  1.229
   76    82   320.000  1.462
   82    83   340.000  1.080
   82    84   549.000  1.340
   84    85   340.000  1.080
   56    59   320.000  1.410
   59    61   268.000  1.529
   59    63   268.000  1.529
   59    67   268.000  1.529
   61    62   340.000  1.090
   61    72   320.000  1.410
   72    74   214.000  1.327
   74    75   570.000  1.229
   74    78   317.000  1.522
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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  112.20000
   29    33    39    75.00000  111.63000
   29    33    43    75.00000  111.63000
   33    37    38    35.00000  117.00000
   33    37    47    70.00000  124.00000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   33    43    44    37.50000  110.70000
   33    43    45    37.50000  110.70000
   33    43    46    37.50000  110.70000
   37    47    48    65.00000  137.10300
   37    47    49    80.00000  120.01400
   47    37    38    40.00000  120.50800
   47    49    50    90.00000  111.18400
   49    47    48    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    85.00000  111.85700
   49    50    61    50.00000  109.50000
   50    52    53    70.00000  120.00000
   50    52    71    70.00000  120.00000
   50    61    59    58.35000  112.70000
   50    61    62    37.50000  110.70000
   50    61    72    50.00000  109.50000
   52    50    51    35.00000  109.50000
   52    53    54    63.00000  120.00000
   52    53    56    70.00000  120.00000
   52    71    60    63.00000  120.00000
   52    71    73    70.00000  120.00000
   53    54    55    35.00000  120.00000
   53    54    57    63.00000  120.00000
   53    56    59    75.00000  111.00000
   54    57    58    35.00000  120.00000
   54    57    60    63.00000  120.00000
   57    54    55    35.00000  120.00000
   57    60    71    63.00000  120.00000
   57    60    84    60.00000  120.93500
   60    57    58    35.00000  120.00000
   60    71    73    70.00000  120.00000
   60    84    82    60.00000  123.20500
   60    84    85    40.00000  117.26300
   71    52    53    63.00000  120.00000
   71    73    76    85.00000  115.98000
   73    76    77    83.00000  123.40000
   73    76    82    90.00000  111.29400
   76    82    83    40.00000  117.72500
   76    82    84    65.00000  118.96000
   82    76    77    80.00000  123.72100
   82    84    85    35.00000  120.00000
   84    60    71    60.00000  120.93500
   84    82    83    35.00000  120.00000
   56    53    54    70.00000  120.00000
   56    59    61    50.00000  109.50000
   56    59    63    50.00000  109.50000
   56    59    67    50.00000  109.50000
   59    61    62    37.50000  110.70000
   59    61    72    50.00000  109.50000
   59    63    64    37.50000  110.70000
   59    63    65    37.50000  110.70000
   59    63    66    37.50000  110.70000
   59    67    68    37.50000  110.70000
   59    67    69    37.50000  110.70000
   59    67    70    37.50000  110.70000
   61    50    51    37.50000  110.70000
   61    50    52    70.00000  112.17500
   61    72    74    83.00000  116.90000
   72    61    62    35.00000  109.50000
   72    74    75    83.00000  123.40000
   72    74    78    81.00000  111.40000
   74    78    79    35.00000  109.50000
   74    78    80    35.00000  109.50000
   74    78    81    35.00000  109.50000
   78    74    75    80.00000  120.40000
   80    78    79    33.00000  107.80000
   81    78    79    33.00000  107.80000
   81    78    80    33.00000  107.80000
   63    59    61    58.35000  112.70000
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   67    59    61    58.35000  112.70000
   67    59    63    58.35000  112.70000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   39    33    37    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
   43    33    37    70.00000  112.02700
   43    33    39    58.35000  112.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    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    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   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   0.00000  1.0 1.0
   29    33    37    47   0.42700  1.0 1.0
   29    33    37    47  -0.70350 -1.0 2.0
   29    33    37    47  -0.43150  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    45   0.15000  1.0 3.0
   29    33    43    46   0.15000  1.0 3.0
   33    37    47    48   7.00000 -1.0 2.0
   33    37    47    49   7.00000 -1.0 2.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    33    43    44   0.15000  1.0 3.0
   37    33    43    45   0.15000  1.0 3.0
   37    33    43    46   0.15000  1.0 3.0
   37    47    49    50  -2.26850  1.0 1.0
   37    47    49    50   3.39050 -1.0 2.0
   38    37    47    48   7.00000 -1.0 2.0
   38    37    47    49   7.00000 -1.0 2.0
   47    49    50    51   0.08050  1.0 3.0
   47    49    50    52  -0.48150  1.0 1.0
   47    49    50    52   0.09250 -1.0 2.0
   47    49    50    52  -0.12850  1.0 3.0
   47    49    50    61  -0.46850  1.0 1.0
   47    49    50    61   0.09300 -1.0 2.0
   47    49    50    61  -0.12850  1.0 3.0
   48    47    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.64500  1.0 1.0
   49    50    52    53   0.14800 -1.0 2.0
   49    50    52    53   0.20650  1.0 3.0
   49    50    52    71   0.64500  1.0 1.0
   49    50    52    71   0.14800 -1.0 2.0
   49    50    52    71   0.20650  1.0 3.0
   49    50    61    59   0.62750  1.0 1.0
   49    50    61    59  -0.30950 -1.0 2.0
   49    50    61    59   0.27300  1.0 3.0
   49    50    61    62   0.23400  1.0 3.0
   49    50    61    72   1.11900  1.0 1.0
   49    50    61    72  -1.16350 -1.0 2.0
   49    50    61    72  -0.34150  1.0 3.0
   50    52    53    54   3.62500 -1.0 2.0
   50    52    53    56   3.62500 -1.0 2.0
   50    52    71    60   3.62500 -1.0 2.0
   50    52    71    73   3.62500 -1.0 2.0
   50    61    72    74  -0.25900  1.0 1.0
   50    61    72    74  -0.47000 -1.0 2.0
   50    61    72    74   0.11750  1.0 3.0
   51    50    52    53   0.00000  1.0 1.0
   51    50    52    71   0.00000  1.0 1.0
   51    50    61    59   0.15000  1.0 3.0
   51    50    61    62   0.15000  1.0 3.0
   51    50    61    72   0.23400  1.0 3.0
   52    50    61    59  -0.03700  1.0 1.0
   52    50    61    59   0.37200 -1.0 2.0
   52    50    61    59  -0.47300  1.0 3.0
   52    50    61    62   0.43200  1.0 3.0
   52    50    61    72  -0.64350  1.0 1.0
   52    50    61    72  -0.04200 -1.0 2.0
   52    50    61    72   0.19800  1.0 3.0
   52    53    54    55   3.62500 -1.0 2.0
   52    53    54    57   3.62500 -1.0 2.0
   52    53   -56    59   1.63200 -1.0 2.0
   52    71    73    76   0.01300  1.0 1.0
   52    71    73    76   0.97950 -1.0 2.0
   52    71    73    76  -0.55700  1.0 3.0
   53    52    71    60   3.62500 -1.0 2.0
   53    52    71    73   3.62500 -1.0 2.0
   53    54    57    58   3.62500 -1.0 2.0
   53    54   -57    60   3.62500 -1.0 2.0
   53    56    59    61  -0.32850  1.0 1.0
   53    56    59    61  -0.35800 -1.0 2.0
   53    56    59    61   0.33950  1.0 3.0
   53    56    59    63  -0.32850  1.0 1.0
   53    56    59    63  -0.35800 -1.0 2.0
   53    56    59    63   0.33950  1.0 3.0
   53    56    59    67  -0.32850  1.0 1.0
   53    56    59    67  -0.35800 -1.0 2.0
   53    56    59    67   0.33950  1.0 3.0
   54    53    56    59   1.63200 -1.0 2.0
   54    57    60    71   3.62500 -1.0 2.0
   54    57    60    84   3.62500 -1.0 2.0
   55    54    57    58   3.62500 -1.0 2.0
   55    54    57    60   3.62500 -1.0 2.0
   57    60   -71    52   3.62500 -1.0 2.0
   57    60    71    73   3.62500 -1.0 2.0
   57    60    84    82   0.15800  1.0 1.0
   57    60    84    82   1.85350 -1.0 2.0
   57    60    84    82  -0.48700  1.0 3.0
   57    60    84    85   0.56550  1.0 3.0
   58    57    60    71   3.62500 -1.0 2.0
   58    57    60    84   3.62500 -1.0 2.0
   60    71    73    76   0.01300  1.0 1.0
   60    71    73    76   0.97950 -1.0 2.0
   60    71    73    76  -0.55700  1.0 3.0
   71    52   -53    54   3.62500 -1.0 2.0
   71    52    53    56   3.62500 -1.0 2.0
   71    60    84    82   0.15800  1.0 1.0
   71    60    84    82   1.85350 -1.0 2.0
   71    60    84    82  -0.48700  1.0 3.0
   71    60    84    85   0.56550  1.0 3.0
   71    73    76    77   3.00000 -1.0 2.0
   71    73   -76    82   2.00000 -1.0 2.0
   73    76    82    83   1.63100 -1.0 2.0
   73    76    82    84  -0.56150  1.0 1.0
   73    76    82    84   2.19150 -1.0 2.0
   76    82   -84    60   7.00000 -1.0 2.0
   76    82    84    85   7.00000 -1.0 2.0
   77    76    82    83   0.00000  1.0 1.0
   77    76    82    84   1.00000 -1.0 2.0
   83    82    84    60   7.00000 -1.0 2.0
   83    82    84    85   7.00000 -1.0 2.0
   84    60    71    52   3.62500 -1.0 2.0
   84    60   -71    73   3.62500 -1.0 2.0
   56    53    54    55   3.62500 -1.0 2.0
   56    53    54    57   3.62500 -1.0 2.0
   56    59   -61    50   0.62750  1.0 1.0
   56    59   -61    50  -0.30950 -1.0 2.0
   56    59   -61    50   0.27300  1.0 3.0
   56    59    61    62   0.23400  1.0 3.0
   56    59    61    72   1.11900  1.0 1.0
   56    59    61    72  -1.16350 -1.0 2.0
   56    59    61    72  -0.34150  1.0 3.0
   56    59    63    64   0.23400  1.0 3.0
   56    59    63    65   0.23400  1.0 3.0
   56    59    63    66   0.23400  1.0 3.0
   56    59    67    68   0.23400  1.0 3.0
   56    59    67    69   0.23400  1.0 3.0
   56    59    67    70   0.23400  1.0 3.0
   59    61    72    74  -0.25900  1.0 1.0
   59    61    72    74  -0.47000 -1.0 2.0
   59    61    72    74   0.11750  1.0 3.0
   61    50   -52    53   0.04150 -1.0 2.0
   61    50    52    71   0.04150 -1.0 2.0
   61    59    63    64   0.15000  1.0 3.0
   61    59    63    65   0.15000  1.0 3.0
   61    59    63    66   0.15000  1.0 3.0
   61    59    67    68   0.15000  1.0 3.0
   61    59    67    69   0.15000  1.0 3.0
   61    59    67    70   0.15000  1.0 3.0
   61    72    74    75   3.00000 -1.0 2.0
   61    72    74    78   1.63150  1.0 1.0
   61    72    74    78   2.92000 -1.0 2.0
   62    61    72    74   0.08050  1.0 3.0
   72    74    78    79   0.00000  1.0 1.0
   72    74    78    80   0.00000  1.0 1.0
   72    74    78    81   0.00000  1.0 1.0
   75    74    78    79   0.00000  1.0 1.0
   75    74    78    80   0.00000  1.0 1.0
   75    74    78    81   0.00000  1.0 1.0
   63    59    61    50   0.56750  1.0 1.0
   63    59    61    50  -0.07550 -1.0 2.0
   63    59    61    50   0.20000  1.0 3.0
   63    59    61    62   0.15000  1.0 3.0
   63    59    61    72   0.62750  1.0 1.0
   63    59    61    72  -0.30950 -1.0 2.0
   63    59    61    72   0.27300  1.0 3.0
   63    59    67    68   0.15000  1.0 3.0
   63    59    67    69   0.15000  1.0 3.0
   63    59    67    70   0.15000  1.0 3.0
   67    59    61    50   0.56750  1.0 1.0
   67    59    61    50  -0.07550 -1.0 2.0
   67    59    61    50   0.20000  1.0 3.0
   67    59    61    62   0.15000  1.0 3.0
   67    59    61    72   0.62750  1.0 1.0
   67    59    61    72  -0.30950 -1.0 2.0
   67    59    61    72   0.27300  1.0 3.0
   67    59    63    64   0.15000  1.0 3.0
   67    59    63    65   0.15000  1.0 3.0
   67    59    63    66   0.15000  1.0 3.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    47   0.09850  1.0 1.0
   39    33    37    47   0.15250 -1.0 2.0
   39    33    37    47  -0.50650  1.0 3.0
   39    33    43    44   0.15000  1.0 3.0
   39    33    43    45   0.15000  1.0 3.0
   39    33    43    46   0.15000  1.0 3.0
   43    33    37    38   0.00000  1.0 1.0
   43    33    37    47   0.09850  1.0 1.0
   43    33    37    47   0.15250 -1.0 2.0
   43    33    37    47  -0.50650  1.0 3.0
   43    33    39    40   0.15000  1.0 3.0
   43    33    39    41   0.15000  1.0 3.0
   43    33    39    42   0.15000  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
   35    30    34    36  10.50000 -1.0 2.0
   33    38    37    47  15.00000 -1.0 2.0
   48    49    47    37  15.00000 -1.0 2.0
   53    71    52    50   4.00000 -1.0 2.0
   54    56    53    52   4.00000 -1.0 2.0
   57    55    54    53   1.10000 -1.0 2.0
   60    58    57    54   1.10000 -1.0 2.0
   71    84    60    57   4.00000 -1.0 2.0
   60    73    71    52   4.00000 -1.0 2.0
   73    82    76    77  10.50000 -1.0 2.0
   76    83    82    84   1.10000 -1.0 2.0
   60    85    84    82   1.10000 -1.0 2.0
   72    78    74    75  10.50000 -1.0 2.0
END
