* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    161    255     484
    1     0 S   NP   _N1_     1    29.36301    94.82211   -24.94011
    2     1 S   H    _HN1     2     1.02776   116.25216   -93.07721
    3     1 S   H    _H1_     3     1.02972    81.13557    13.05388
    4     1 S   H    _H2_     4     1.02824    25.91595  -169.92378
    5     1 S   CT   _CA1     5     1.50169   122.91788   121.54257
    6     5 S   HC   _HA1     6     1.09585   105.16361    84.93127
    7     5 S   CO3  _C1_     7     1.53769   112.52043   -35.00366
    8     7 S   O2Z  _O11     8     1.26346   115.02154   -39.90298
    9     7 S   O2Z  _O12     9     1.26259   114.91455   139.13228
   10     5 S   CT   _CB1    10     1.53075   107.32948  -157.34192
   11    10 S   HC   HB11    11     1.09822   109.04056   -51.86234
   12    10 S   HC   HB12    12     1.09823   110.44932    64.54458
   13    10 S   CT   _CG1    13     1.53011   112.88281  -173.14974
   14    13 S   HC   HG11    14     1.09596   110.31298   -66.76687
   15    13 S   HC   HG12    15     1.09650   110.11219    52.48660
   16    13 S   C    _CD1    16     1.51769   112.28503   172.49350
   17    16 S   O    _OE1    17     1.22740   123.35118    -7.77531
   18    16 S   N    _N2_    18     1.38667   111.85901   173.54651
   19    18 S   H    _HN2    19     1.01571   119.18461     2.01907
   20    18 S   CT1  _CA2    20     1.45988   122.96625   179.68596
   21    20 S   HC   _HA2    21     1.09284   108.55057     5.02266
   22    20 S   C    _C2_    22     1.53486   109.81796  -110.06854
   23    22 S   O    _O2_    23     1.23067   121.92873  -149.12351
   24    20 S   CT   _CB2    32     1.53087   111.72684   126.61817
   25    24 S   HC   HB21    33     1.09665   109.52891    57.40394
   26    24 S   HC   HB22    34     1.09498   111.50678   174.61111
   27    22 S   N    _N3_    24     1.38433   113.84294    38.68325
   28    27 S   H    _HN3    25     1.01457   119.10564    -2.91443
   29    24 S   S    _SG2    35     1.82724   114.07838   -62.05852
   30    27 S   CT   _CA3    26     1.45365   123.34538   174.43976
   31    30 S   HC   HA31    27     1.09523   109.95017    20.78779
   32    30 S   HC   HA32    28     1.09518   107.08786   137.66748
   33    29 S   CT   _C11    36     1.85038   101.05352   -67.51472
   34    33 S   HC   _H7_    37     1.09510   107.02882    72.93607
   35    30 S   CO3  _C3_    29     1.52665   111.91273  -101.59830
   36    35 S   O2Z  _O31    30     1.26327   115.03000   -94.00758
   37    35 S   O2Z  _O32    31     1.26362   115.32601    85.77418
   38    33 S   CT   _C12    38     1.53732   108.39807  -166.61913
   39    38 S   HC   _H8_    39     1.09779   108.80037    52.07702
   40    33 S   OS   _O33    54     1.42950   109.82674   -45.44461
   41    38 S   CT   _C8_    40     1.54365   111.69261   172.25240
   42    41 S   HC   _H4_    41     1.09767   109.85156    77.19938
   43    38 S   CO3  _C13    82     1.54359   111.73288   -68.26232
   44    43 S   O2Z  _O35    83     1.26293   116.14899   -47.83204
   45    43 S   O2Z  _O34    84     1.26480   114.53543   132.38664
   46    41 S   CT   _C7_    42     1.53126   113.37443  -160.02276
   47    46 S   HC   _H19    43     1.09335   113.81084   -42.67523
   48    46 S   HC   _H20    44     1.09734   109.60930  -162.99542
   49    46 S   CT   _C6_    45     1.52440   104.51073    79.87623
   50    49 S   HC   _H17    46     1.09518   111.13224   151.19144
   51    49 S   HC   _H18    47     1.09632   109.88647   -90.48223
   52    49 S   CT   _C5_    48     1.53990   105.90293    29.90195
   53    52 S   HC   _H3_    49     1.09853   108.35516   108.13059
   54    41 S   CT   _C9_    50     1.53578   112.50514   -45.22746
   55    54 S   HC   _H5_    51     1.10137   106.74551   162.53343
   56    52 S   CT   _C4_    78     1.52540   111.30774  -134.96479
   57    56 S   HC   _H14    79     1.09368   112.11048    61.30767
   58    56 S   HC   _H15    80     1.09572   110.19959   -58.24254
   59    56 S   HC   _H16    81     1.09412   111.28229  -177.06075
   60    54 S   CO   _C10    52     1.52779   112.25031    45.00473
   61    60 S   HC   _H6_    53     1.09546   108.64599  -169.60151
   62    60 S   OS1  _O36    55     1.43359   107.45683    73.47134
   63    62 S   CO1  _C14    56     1.43133   113.68648   167.84508
   64    63 S   HC   _H9_    57     1.09440   108.64537    53.31348
   65    63 S   CT   _C15    58     1.53388   107.13545   172.79617
   66    65 S   HC   _H10    59     1.09706   109.63527    54.64994
   67    65 S   CT   _C16    60     1.53065   111.21275   176.00110
   68    67 S   HC   _H11    61     1.09589   110.24436    73.62937
   69    65 S   OH5  _O41    76     1.42767   110.53534   -61.85948
   70    69 S   HO   _H26    77     0.97310   108.87819   -60.75691
   71    67 S   CT   _C17    62     1.53255   111.06075   -49.28812
   72    71 S   HC   _H12    63     1.09718   108.84535   -71.12858
   73    67 S   OH5  _O40    74     1.43014   109.47870  -170.42885
   74    73 S   HO   _H25    75     0.97204   108.11013    61.34529
   75    71 S   CT   _C18    64     1.53305   110.76373    49.73497
   76    75 S   HC   _H13    65     1.09825   111.09136    63.92600
   77    71 S   OH5  _O39    72     1.42470   109.95296   172.22994
   78    77 S   HO   _H24    73     0.97699   108.14751   -59.95223
   79    63 S   OS1  _O37    66     1.42928   111.32771   -67.53929
   80    75 S   CT   _C19    67     1.52944   111.51197  -175.22619
   81    80 S   HC   _H21    68     1.09498   111.00125    68.19615
   82    80 S   HC   _H22    69     1.09404   111.47959   -54.13322
   83    80 S   OH5  _O38    70     1.42517   109.16605  -173.17016
   84    83 S   HO   _H23    71     0.97223   106.98602   179.82086
  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   8   5   4   3
  14   6   2   1   1  15   8   9  18   9   4   1   1  11   6   5
  11   5   4  10   7   9   4   4   2   1   1   6   2   8  13   6
  12   7  13   7   4   1  12   7   3   1   9   6   3   1   4   4
   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    41    60    40    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    41    42    46    54    60    61    40    62    43    44    45  
   38    39    41    60    40    43  
   36    37  
   37  
    0  
   39    41    42    46    47    48    49    52    54    55    60    40    43    44    45  
   41    42    46    54    40    43    44    45  
   62    63    43    41    52    54    55    60    61  
   42    46    47    48    49    50    51    52    53    54    55    60    61    62    56    43    44    45  
   46    47    48    49    52    54    55    60    43  
   44    45    46    54  
   45  
    0  
   47    48    49    50    51    52    53    54    55    60    56  
   48    49    50    51    52    54  
   49    50    51    52    54  
   50    51    52    53    54    55    60    56    57    58    59  
   51    52    53    54    56  
   52    53    54    56  
   53    54    55    60    61    62    56    57    58    59  
   54    55    60    56    57    58    59  
   55    60    61    62    63    56    57    58    59  
   60    61    62    56  
   57    58    59    60  
   58    59  
   59  
    0  
   61    62    63    64    65    79  
   62    63  
   63    64    65    66    67    75    79    69  
   64    65    66    67    68    71    75    76    79    80    73    69    70  
   65    66    67    75    79    69  
   66    67    68    71    72    75    79    77    73    74    69    70  
   67    68    71    79    73    69    70  
   68    71    72    75    76    79    80    77    78    73    74    69    70  
   71    72    75    77    73    74    69  
   70    71    73    79  
    0  
   72    75    76    79    80    81    82    83    77    78    73    74  
   75    76    79    80    77    78    73  
   74    75    77  
    0  
   76    79    80    81    82    83    84    77    78  
   79    80    81    82    83    77  
   78    79    80  
    0  
   80    81    82    83  
   81    82    83    84  
   82    83    84  
   83    84  
   84  
    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  -0.316400   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   0.318900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5000   0.0660  -0.160000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   41   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   62   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   63   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   74   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   75   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   77   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   79   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   84   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   268.000  1.529
   33    40   320.000  1.410
   38    39   340.000  1.090
   38    41   268.000  1.529
   38    43   317.000  1.522
   41    42   340.000  1.090
   41    46   268.000  1.529
   41    54   268.000  1.529
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   340.000  1.090
   52    54   268.000  1.529
   52    56   268.000  1.529
   54    55   340.000  1.090
   54    60   250.000  1.527
   60    61   340.000  1.090
   60    40   320.000  1.380
   60    62   320.000  1.380
   62    63   370.000  1.399
   63    64   360.000  1.097
   63    65   255.000  1.525
   63    79   370.000  1.399
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    69   355.000  1.421
   67    68   340.000  1.090
   67    71   268.000  1.529
   67    73   355.000  1.421
   71    72   340.000  1.090
   71    75   268.000  1.529
   71    77   355.000  1.421
   75    76   340.000  1.090
   75    79   335.000  1.422
   75    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   355.000  1.421
   83    84   580.000  0.967
   77    78   580.000  0.967
   73    74   580.000  0.967
   69    70   580.000  0.967
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   340.000  1.090
   43    44   656.000  1.250
   43    45   656.000  1.250
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    40    85.00000  114.68000
   33    38    39    37.50000  110.70000
   33    38    41    58.35000  112.70000
   33    38    43    70.00000  109.69300
   33    40    60    60.00000  109.50000
   38    33    34    37.50000  110.70000
   38    41    42    37.50000  110.70000
   38    41    46    58.35000  112.70000
   38    41    54    58.35000  112.70000
   38    43    44    70.00000  117.00000
   38    43    45    70.00000  117.00000
   41    38    39    37.50000  110.70000
   41    46    47    37.50000  110.70000
   41    46    48    37.50000  110.70000
   41    46    49    58.35000  112.70000
   41    54    52    58.35000  112.70000
   41    54    55    37.50000  110.70000
   41    54    60    75.00000  109.43000
   46    41    42    37.50000  110.70000
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    52    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    58.35000  112.70000
   49    52    56    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    54    55    37.50000  110.70000
   52    54    60    75.00000  109.43000
   52    56    57    37.50000  110.70000
   52    56    58    37.50000  110.70000
   52    56    59    37.50000  110.70000
   54    41    42    37.50000  110.70000
   54    41    46    58.35000  112.70000
   54    52    53    37.50000  110.70000
   54    60    61    45.00000  112.01100
   54    60    40    90.00000  108.56700
   54    60    62    90.00000  108.56700
   60    54    55    45.00000  108.72000
   60    62    63    90.00000  112.10700
   40    33    34    35.00000  109.50000
   40    33    38    50.00000  109.50000
   40    60    61    35.00000  109.50000
   62    60    61    35.00000  109.50000
   62    60    40    92.60000  111.55000
   62    63    64    60.00000  105.75400
   62    63    65    90.00000  109.70700
   62    63    79   110.00000  113.16000
   63    65    66    45.00000  109.54000
   63    65    67    70.00000  111.10000
   63    65    69    90.00000  109.42000
   63    79    75    90.00000  112.10700
   65    63    64    45.00000  111.65000
   65    67    68    37.50000  110.70000
   65    67    71    58.35000  112.70000
   65    67    73    90.00000  111.45300
   65    69    70    65.00000  108.53500
   67    65    66    37.50000  110.70000
   67    71    72    37.50000  110.70000
   67    71    75    58.35000  112.70000
   67    71    77    90.00000  111.45300
   67    73    74    65.00000  108.53500
   71    67    68    37.50000  110.70000
   71    75    76    37.50000  110.70000
   71    75    79    95.00000  107.88500
   71    75    80    58.35000  112.70000
   71    77    78    65.00000  108.53500
   75    71    72    37.50000  110.70000
   75    80    81    37.50000  110.70000
   75    80    82    37.50000  110.70000
   75    80    83    90.00000  111.45300
   79    63    64    60.00000  105.75400
   79    63    65    90.00000  109.70700
   79    75    76    55.00000  108.98800
   80    75    76    37.50000  110.70000
   80    75    79    95.00000  107.88500
   80    83    84    65.00000  108.53500
   82    80    81    33.00000  107.80000
   83    80    81    60.00000  109.39000
   83    80    82    60.00000  109.39000
   77    71    72    60.00000  109.39000
   77    71    75    90.00000  111.45300
   73    67    68    60.00000  109.39000
   73    67    71    90.00000  111.45300
   69    65    66    60.00000  109.39000
   69    65    67    90.00000  111.45300
   56    52    53    37.50000  110.70000
   56    52    54    58.35000  112.70000
   58    56    57    33.00000  107.80000
   59    56    57    33.00000  107.80000
   59    56    58    33.00000  107.80000
   43    38    39    35.00000  109.50000
   43    38    41    70.00000  109.69300
   45    43    44    80.00000  126.00000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    40   0.13850  1.0 1.0
   24    29    33    40  -1.34450 -1.0 2.0
   24    29    33    40   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    41   0.44750  1.0 1.0
   29    33    38    41  -0.17800 -1.0 2.0
   29    33    38    41   0.20200  1.0 3.0
   29    33    38    43   0.56750  1.0 1.0
   29    33    38    43  -0.07550 -1.0 2.0
   29    33    38    43   0.20000  1.0 3.0
   29    33    40    60   0.14700  1.0 1.0
   29    33    40    60  -1.16150 -1.0 2.0
   29    33    40    60   0.48700  1.0 3.0
   33    38    41    42   0.15000  1.0 3.0
   33    38    41    46   0.56750  1.0 1.0
   33    38    41    46  -0.07550 -1.0 2.0
   33    38    41    46   0.20000  1.0 3.0
   33    38    41    54   0.56750  1.0 1.0
   33    38    41    54  -0.07550 -1.0 2.0
   33    38    41    54   0.20000  1.0 3.0
   33    38    43    44   0.41150 -1.0 2.0
   33    38    43    45   0.41150 -1.0 2.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    38    43  -0.11250  1.0 3.0
   34    33    40    60   0.37050  1.0 3.0
   38    33    40    60   0.06250  1.0 1.0
   38    33    40    60  -0.01100 -1.0 2.0
   38    33    40    60   0.28050  1.0 3.0
   38    41    46    47   0.15000  1.0 3.0
   38    41    46    48   0.15000  1.0 3.0
   38    41    46    49   0.56750  1.0 1.0
   38    41    46    49  -0.07550 -1.0 2.0
   38    41    46    49   0.20000  1.0 3.0
   38    41    54    52   0.56750  1.0 1.0
   38    41    54    52  -0.07550 -1.0 2.0
   38    41    54    52   0.20000  1.0 3.0
   38    41    54    55   0.15000  1.0 3.0
   38    41   -54    60   3.97050  1.0 1.0
   39    38    41    42   0.15000  1.0 3.0
   39    38    41    46   0.15000  1.0 3.0
   39    38    41    54   0.15000  1.0 3.0
   39    38    43    44   0.00000  1.0 1.0
   39    38    43    45   0.00000  1.0 1.0
   41    38    43    44   0.41150 -1.0 2.0
   41    38    43    45   0.41150 -1.0 2.0
   41    46    49    50   0.15000  1.0 3.0
   41    46    49    51   0.15000  1.0 3.0
   41    46   -49    52   0.56750  1.0 1.0
   41    46   -49    52  -0.07550 -1.0 2.0
   41    46   -49    52   0.20000  1.0 3.0
   41    54    60    61   0.15000  1.0 3.0
   41    54    60    40   0.62750  1.0 1.0
   41    54    60    40  -0.30950 -1.0 2.0
   41    54    60    40   0.27300  1.0 3.0
   41    54    60    62   0.62750  1.0 1.0
   41    54    60    62  -0.30950 -1.0 2.0
   41    54    60    62   0.27300  1.0 3.0
   42    41    46    47   0.15000  1.0 3.0
   42    41    46    48   0.15000  1.0 3.0
   42    41    46    49   0.15000  1.0 3.0
   42    41    54    52   0.15000  1.0 3.0
   42    41    54    55   0.15000  1.0 3.0
   42    41    54    60   0.15000  1.0 3.0
   46    41   -54    52   0.56750  1.0 1.0
   46    41   -54    52  -0.07550 -1.0 2.0
   46    41   -54    52   0.20000  1.0 3.0
   46    41    54    55   0.15000  1.0 3.0
   46    41    54    60   3.97050  1.0 1.0
   46    49    52    53   0.15000  1.0 3.0
   46    49   -52    54   0.56750  1.0 1.0
   46    49   -52    54  -0.07550 -1.0 2.0
   46    49   -52    54   0.20000  1.0 3.0
   46    49    52    56   0.56750  1.0 1.0
   46    49    52    56  -0.07550 -1.0 2.0
   46    49    52    56   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    52   0.15000  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.15000  1.0 3.0
   48    46    49    52   0.15000  1.0 3.0
   49    52   -54    41   0.56750  1.0 1.0
   49    52   -54    41  -0.07550 -1.0 2.0
   49    52   -54    41   0.20000  1.0 3.0
   49    52    54    55   0.15000  1.0 3.0
   49    52    54    60   3.97050  1.0 1.0
   49    52    56    57   0.15000  1.0 3.0
   49    52    56    58   0.15000  1.0 3.0
   49    52    56    59   0.15000  1.0 3.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   51    49    52    53   0.15000  1.0 3.0
   51    49    52    54   0.15000  1.0 3.0
   51    49    52    56   0.15000  1.0 3.0
   52    54    60    61   0.15000  1.0 3.0
   52    54    60    40   0.62750  1.0 1.0
   52    54    60    40  -0.30950 -1.0 2.0
   52    54    60    40   0.27300  1.0 3.0
   52    54    60    62   0.62750  1.0 1.0
   52    54    60    62  -0.30950 -1.0 2.0
   52    54    60    62   0.27300  1.0 3.0
   53    52    54    41   0.15000  1.0 3.0
   53    52    54    55   0.15000  1.0 3.0
   53    52    54    60   0.15000  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    58   0.15000  1.0 3.0
   53    52    56    59   0.15000  1.0 3.0
   54    41    46    47   0.15000  1.0 3.0
   54    41    46    48   0.15000  1.0 3.0
   54    41   -46    49   0.56750  1.0 1.0
   54    41   -46    49  -0.07550 -1.0 2.0
   54    41   -46    49   0.20000  1.0 3.0
   54    52    56    57   0.15000  1.0 3.0
   54    52    56    58   0.15000  1.0 3.0
   54    52    56    59   0.15000  1.0 3.0
   54    60   -40    33   0.06250  1.0 1.0
   54    60   -40    33  -0.01100 -1.0 2.0
   54    60   -40    33   0.28050  1.0 3.0
   54    60    62    63   0.06250  1.0 1.0
   54    60    62    63  -0.01100 -1.0 2.0
   54    60    62    63   0.28050  1.0 3.0
   55    54    60    61   0.15000  1.0 3.0
   55    54    60    40   0.23400  1.0 3.0
   55    54    60    62   0.23400  1.0 3.0
   60    62    63    64   0.37050  1.0 3.0
   60    62    63    65   0.06250  1.0 1.0
   60    62    63    65  -0.01100 -1.0 2.0
   60    62    63    65   0.28050  1.0 3.0
   60    62    63    79  -0.12700  1.0 1.0
   60    62    63    79  -1.16200 -1.0 2.0
   60    62    63    79   0.58800  1.0 3.0
   61    60    40    33   0.37050  1.0 3.0
   61    60    62    63   0.37050  1.0 3.0
   40    33    38    39   0.23400  1.0 3.0
   40    33   -38    41   0.62750  1.0 1.0
   40    33   -38    41  -0.30950 -1.0 2.0
   40    33   -38    41   0.27300  1.0 3.0
   40    33    38    43  -3.35100  1.0 1.0
   40    33    38    43  -0.37050 -1.0 2.0
   40    33    38    43   0.22400  1.0 3.0
   40    60    62    63  -0.53350  1.0 1.0
   40    60    62    63  -0.78350 -1.0 2.0
   40    60    62    63   0.33750  1.0 3.0
   62    60    40    33  -0.81800  1.0 1.0
   62    63    65    66   0.23400  1.0 3.0
   62    63    65    67   0.62750  1.0 1.0
   62    63    65    67  -0.30950 -1.0 2.0
   62    63    65    67   0.27300  1.0 3.0
   62    63    65    69   1.51850  1.0 1.0
   62    63    79    75  -0.70400  1.0 1.0
   62    63    79    75  -0.90350 -1.0 2.0
   63    65    67    68   0.15000  1.0 3.0
   63    65    67    71   0.56750  1.0 1.0
   63    65    67    71  -0.07550 -1.0 2.0
   63    65    67    71   0.20000  1.0 3.0
   63    65    67    73  -0.47750  1.0 1.0
   63    65    69    70   0.29150  1.0 1.0
   63    65    69    70  -0.28350 -1.0 2.0
   63    65    69    70   0.43600  1.0 3.0
   64    63    65    66   0.15000  1.0 3.0
   64    63    65    67   0.15000  1.0 3.0
   64    63    65    69   0.23400  1.0 3.0
   64    63    79    75   0.37050  1.0 3.0
   65    63    79    75   0.06250  1.0 1.0
   65    63    79    75  -0.01100 -1.0 2.0
   65    63    79    75   0.28050  1.0 3.0
   65    67    71    72   0.15000  1.0 3.0
   65    67   -71    75   0.56750  1.0 1.0
   65    67   -71    75  -0.07550 -1.0 2.0
   65    67   -71    75   0.20000  1.0 3.0
   65    67    71    77  -0.47750  1.0 1.0
   65    67    73    74   0.29150  1.0 1.0
   65    67    73    74  -0.28350 -1.0 2.0
   65    67    73    74   0.43600  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    71   0.15000  1.0 3.0
   66    65    67    73   0.23400  1.0 3.0
   66    65    69    70   0.19450  1.0 3.0
   67    65    69    70   0.29150  1.0 1.0
   67    65    69    70  -0.28350 -1.0 2.0
   67    65    69    70   0.43600  1.0 3.0
   67    71    75    76   0.15000  1.0 3.0
   67    71    75    79   0.62750  1.0 1.0
   67    71    75    79  -0.30950 -1.0 2.0
   67    71    75    79   0.27300  1.0 3.0
   67    71    75    80   0.56750  1.0 1.0
   67    71    75    80  -0.07550 -1.0 2.0
   67    71    75    80   0.20000  1.0 3.0
   67    71    77    78   0.29150  1.0 1.0
   67    71    77    78  -0.28350 -1.0 2.0
   67    71    77    78   0.43600  1.0 3.0
   68    67    71    72   0.15000  1.0 3.0
   68    67    71    75   0.15000  1.0 3.0
   68    67    71    77   0.23400  1.0 3.0
   68    67    73    74   0.19450  1.0 3.0
   71    67    73    74   0.29150  1.0 1.0
   71    67    73    74  -0.28350 -1.0 2.0
   71    67    73    74   0.43600  1.0 3.0
   71    75   -79    63   0.06250  1.0 1.0
   71    75   -79    63  -0.01100 -1.0 2.0
   71    75   -79    63   0.28050  1.0 3.0
   71    75    80    81   0.15000  1.0 3.0
   71    75    80    82   0.15000  1.0 3.0
   71    75    80    83  -0.47750  1.0 1.0
   72    71    75    76   0.15000  1.0 3.0
   72    71    75    79   0.23400  1.0 3.0
   72    71    75    80   0.15000  1.0 3.0
   72    71    77    78   0.19450  1.0 3.0
   75    71    77    78   0.29150  1.0 1.0
   75    71    77    78  -0.28350 -1.0 2.0
   75    71    77    78   0.43600  1.0 3.0
   75    80    83    84   0.29150  1.0 1.0
   75    80    83    84  -0.28350 -1.0 2.0
   75    80    83    84   0.43600  1.0 3.0
   76    75    79    63   0.37050  1.0 3.0
   76    75    80    81   0.15000  1.0 3.0
   76    75    80    82   0.15000  1.0 3.0
   76    75    80    83   0.23400  1.0 3.0
   79    63    65    66   0.23400  1.0 3.0
   79    63   -65    67   0.62750  1.0 1.0
   79    63   -65    67  -0.30950 -1.0 2.0
   79    63   -65    67   0.27300  1.0 3.0
   79    63    65    69   1.51850  1.0 1.0
   79    75    80    81   0.23400  1.0 3.0
   79    75    80    82   0.23400  1.0 3.0
   79    75    80    83   1.51850  1.0 1.0
   80    75    79    63   0.06250  1.0 1.0
   80    75    79    63  -0.01100 -1.0 2.0
   80    75    79    63   0.28050  1.0 3.0
   81    80    83    84   0.19450  1.0 3.0
   82    80    83    84   0.19450  1.0 3.0
   77    71    75    76   0.23400  1.0 3.0
   77    71    75    79   1.51850  1.0 1.0
   77    71    75    80  -0.47750  1.0 1.0
   73    67    71    72   0.23400  1.0 3.0
   73    67    71    75  -0.47750  1.0 1.0
   73    67    71    77   3.77950  1.0 1.0
   69    65    67    68   0.23400  1.0 3.0
   69    65    67    71  -0.47750  1.0 1.0
   69    65    67    73   3.77950  1.0 1.0
   56    52    54    41   0.56750  1.0 1.0
   56    52    54    41  -0.07550 -1.0 2.0
   56    52    54    41   0.20000  1.0 3.0
   56    52    54    55   0.15000  1.0 3.0
   56    52    54    60   3.97050  1.0 1.0
   43    38    41    42  -0.11250  1.0 3.0
   43    38    41    46  -1.63150  1.0 1.0
   43    38    41    46  -0.43550 -1.0 2.0
   43    38    41    46   0.24500  1.0 3.0
   43    38    41    54  -1.63150  1.0 1.0
   43    38    41    54  -0.43550 -1.0 2.0
   43    38    41    54   0.24500  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
   36    30    35    37  10.50000 -1.0 2.0
   44    38    43    45  10.50000 -1.0 2.0
END
