* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    161    256     481
    1     0 S   NP   _N1_     1    28.68019    95.52389   -21.37431
    2     1 S   H    _HN1     2     1.02775    89.33516   -67.10679
    3     1 S   H    _H1_     3     1.02963    86.55707    41.32050
    4     1 S   H    _H2_     4     1.02835    34.36848   168.69704
    5     1 S   CT   _CA1     5     1.50123   145.00217   162.77510
    6     5 S   HC   _HA1     6     1.09575   105.22799    62.63421
    7     5 S   CO3  _C1_     7     1.53812   112.44375   -57.51373
    8     7 S   O2Z  _O11     8     1.26348   114.99055   -41.80425
    9     7 S   O2Z  _O12     9     1.26247   114.94299   137.41538
   10     5 S   CT   _CB1    10     1.53115   107.41559  -179.46698
   11    10 S   HC   HB11    11     1.09814   109.32593   -50.89973
   12    10 S   HC   HB12    12     1.09822   110.40638    65.67487
   13    10 S   CT   _CG1    13     1.52959   112.64612  -172.08098
   14    13 S   HC   HG11    14     1.09503   110.24145   -63.02328
   15    13 S   HC   HG12    15     1.09642   110.11422    56.06664
   16    13 S   C    _CD1    16     1.51794   112.44460   176.30324
   17    16 S   O    _OE1    17     1.22712   123.24381    -9.78104
   18    16 S   N    _N2_    18     1.38596   111.57857   171.05627
   19    18 S   H    _HN2    19     1.01589   118.96969     0.35166
   20    18 S   CT1  _CA2    20     1.46266   123.55837  -179.85196
   21    20 S   HC   _HA2    21     1.09735   109.43332   -12.69181
   22    20 S   C    _C2_    22     1.53441   108.03554  -128.26061
   23    22 S   O    _O2_    23     1.22998   122.35069  -144.82936
   24    20 S   CT   _CB2    32     1.53506   111.30232   109.61379
   25    24 S   HC   HB21    33     1.09396   109.21339    53.94587
   26    24 S   HC   HB22    34     1.09485   110.18163   172.63627
   27    22 S   N    _N3_    24     1.38550   113.30703    42.48647
   28    27 S   H    _HN3    25     1.01523   118.91090    -0.52786
   29    24 S   S    _SG2    35     1.83145   111.15562   -68.38090
   30    27 S   CT   _CA3    26     1.45444   123.42067   175.09480
   31    30 S   HC   HA31    27     1.09525   109.20443    25.06311
   32    30 S   HC   HA32    28     1.09494   107.13022   142.06954
   33    29 S   CT   _C9_    36     1.89546   102.80084   159.23652
   34    30 S   CO3  _C3_    29     1.52929   113.13706   -98.38579
   35    34 S   O2Z  _O31    30     1.26400   115.41845   -43.95374
   36    34 S   O2Z  _O32    31     1.26357   114.97002   136.97570
   37    33 S   CM   _C8_    37     1.51563   105.58640   -66.24843
   38    37 S   HC   _H11    38     1.08769   116.73950    86.86773
   39    33 S   CM   _C10    59     1.50331   109.36276    52.15787
   40    39 S   HC   _H12    60     1.09184   115.67048   -61.34443
   41    37 S   CM   _C7_    39     1.34097   124.68471   -89.06404
   42    41 S   CO4  _C16    40     1.48617   116.61047    -3.11074
   43    42 S   O    _O33    41     1.22855   121.75563   164.72598
   44    41 S   CT   _C5_    75     1.51608   125.82504   176.45829
   45    44 S   HC   _H7_    76     1.09825   108.09095   149.63444
   46    42 S   CM   _C15    42     1.49400   118.24767   -19.75349
   47    44 S   CT   _C4_    77     1.53074   110.38098   -92.45294
   48    47 S   HC   _H4_    78     1.09593   111.34341    63.87438
   49    47 S   HC   _H5_    79     1.09523   111.35262   -56.55816
   50    47 S   HC   _H6_    80     1.09538   110.72277  -176.16345
   51    44 S   CT   _C6_    81     1.53331   114.24767    32.07042
   52    51 S   HC   _H8_    82     1.09532   112.04353   -68.65220
   53    51 S   HC   _H9_    83     1.09580   110.30233   171.89269
   54    51 S   HC   _H10    84     1.09548   111.08141    52.69393
   55    33 S   CM   _C14    43     1.54123   106.31615   174.53130
   56    46 S   OH   _O34    73     1.37755   114.57768  -162.00165
   57    56 S   HO   _H13    74     0.97432   107.27864    -2.47275
   58    55 S   CT   _C13    44     1.58155   115.52510   -93.76639
   59    58 S   CT   _C17    45     1.55719   112.29230  -174.00256
   60    59 S   HC   _H14    46     1.09801   109.51698    50.97628
   61    59 S   HC   _H15    47     1.09739   110.14341   -67.30841
   62    58 S   CT   _C23    69     1.55051   108.02659    68.31990
   63    62 S   HC   _H26    70     1.09026   113.23802   163.12010
   64    62 S   HC   _H27    71     1.09697   110.70191    45.39529
   65    62 S   HC   _H28    72     1.09343   112.98015   -75.95529
   66    59 S   CT   _C18    48     1.51910   115.50209   171.06668
   67    66 S   HC   _H16    49     1.09329   111.89956    65.26320
   68    66 S   HC   _H17    50     1.09708   108.83702  -178.18533
   69    66 S   CT   _C19    51     1.51216   110.00929   -58.92497
   70    69 S   HC   _H18    52     1.09807   108.62581  -178.11280
   71    69 S   HC   _H19    53     1.09913   108.28550   -63.56988
   72    69 S   CT   _C20    54     1.55090   114.02612    58.37778
   73    58 S   CT   _C12    55     1.60428   107.55163   -54.08392
   74    73 S   HC   _H3_    56     1.10628   103.86539   -56.01516
   75    72 S   CT   _C21    61     1.55852   104.01506  -172.17005
   76    75 S   HC   _H20    62     1.09248   113.29667  -163.62608
   77    75 S   HC   _H21    63     1.09569   111.21617    74.02111
   78    75 S   HC   _H22    64     1.09742   110.91129   -45.18035
   79    72 S   CT   _C22    65     1.54457   108.74994    73.82040
   80    79 S   HC   _H23    66     1.09256   112.76380   178.06306
   81    79 S   HC   _H24    67     1.09728   110.40857    59.13904
   82    79 S   HC   _H25    68     1.08884   113.15904   -59.78931
   83    73 S   CMA  _C11    57     1.56518   110.93217    53.95240
   84    83 S   OM   _O35    58     1.25885   115.15161   152.97119
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  16   2   1   1  14   5  10   4  15  10   4  10   8   7   7   3
   2   1   3   2   1   1  15   2   1  18  16   7   6   8   3   2
   1   9   5   4  14   5   4  12  11   4   8   3   2   1   4   2
   1   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    55    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    46    55    58    83    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    42    46    55    58    59    73    83    84    39    40    62    56    44  
   35    36  
   36  
    0  
   38    41    42    43    46    55    58    83    39    40    44    45    47    51  
   41    42    55    39    44  
   40    41    46    55    58    72    73    74    83    84  
   55    73    83    84  
   42    43    46    55    56    44    45    47    48    49    50    51    52    53    54  
   43    46    55    58    56    57    44    45    47    51  
   46    55    56    44  
   45    47    48    49    50    51    52    53    54    46  
   47    48    49    50    51    52    53    54  
   55    58    59    73    62    56    57  
   48    49    50    51    52    53    54  
   49    50    51  
   50    51  
   51  
   52    53    54  
   53    54  
   54  
    0  
   58    59    60    61    66    72    73    74    83    62    63    64    65    56    57  
   57    58  
    0  
   59    60    61    66    67    68    69    72    73    74    83    84    75    79    62    63    64    65  
   60    61    66    67    68    69    70    71    72    73    74    83    62    63    64    65  
   61    66    67    68    69    73    62  
   66    67    68    69    73    62  
   63    64    65    66    72    73    74    83  
   64    65    73  
   65    73  
   73  
   67    68    69    70    71    72    73    75    79  
   68    69    70    71    72  
   69    70    71    72  
   70    71    72    73    74    83    75    76    77    78    79    80    81    82  
   71    72    73    75    79  
   72    73    75    79  
   73    74    83    84    75    76    77    78    79    80    81    82  
   74    83    84    75    76    77    78    79    80    81    82  
   83    84    75    79  
   76    77    78    79    80    81    82    83  
   77    78    79  
   78    79  
   79  
   80    81    82    83  
   81    82  
   82  
    0  
   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  -0.335000   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  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   40   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   42   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   44   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5500   0.0760   0.048800   2.0020   1.7750   0.023028004  -0.852763146
   47   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   56   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   57   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   58   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   59   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   84   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
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    55   317.000  1.510
   33    39   317.000  1.510
   37    38   340.000  1.080
   37    41   549.000  1.340
   41    42   320.000  1.462
   41    44   317.000  1.510
   42    43   570.000  1.229
   42    46   320.000  1.462
   46    55   549.000  1.340
   46    56   510.000  1.338
   55    58   317.000  1.510
   58    59   268.000  1.529
   58    73   268.000  1.529
   58    62   268.000  1.529
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    66   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   268.000  1.529
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   268.000  1.529
   72    73   268.000  1.529
   72    75   268.000  1.529
   72    79   268.000  1.529
   73    74   340.000  1.090
   73    83   270.000  1.512
   83    84   745.000  1.250
   83    39   465.000  1.376
   39    40   340.000  1.080
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   56    57   553.000  0.945
   44    45   340.000  1.090
   44    47   268.000  1.529
   44    51   268.000  1.529
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   340.000  1.090
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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    55    75.00000  112.20000
   29    33    39    75.00000  112.20000
   33    37    38    35.00000  117.00000
   33    37    41    70.00000  124.00000
   33    55    46    70.00000  124.00000
   33    55    58    65.00000  117.92700
   33    39    83    70.00000  124.00000
   33    39    40    35.00000  117.00000
   37    41    42    65.00000  118.96000
   37    41    44    70.00000  124.00000
   41    37    38    35.00000  120.00000
   41    42    43    80.00000  123.72100
   41    42    46    65.00000  118.65900
   41    44    45    35.00000  109.50000
   41    44    47    70.00000  112.02700
   41    44    51    70.00000  112.02700
   42    46    55    65.00000  118.96000
   42    46    56    85.00000  116.28000
   46    42    43    80.00000  123.72100
   46    55    58    70.00000  124.00000
   46    56    57    70.00000  107.45700
   55    33    37    70.00000  110.12100
   55    58    59    70.00000  112.02700
   55    58    73    70.00000  112.02700
   55    58    62    70.00000  112.02700
   58    59    60    37.50000  110.70000
   58    59    61    37.50000  110.70000
   58    59    66    58.35000  112.70000
   58    73    72    58.35000  112.70000
   58    73    74    37.50000  110.70000
   58    73    83    70.00000  112.02700
   58    62    63    37.50000  110.70000
   58    62    64    37.50000  110.70000
   58    62    65    37.50000  110.70000
   59    66    67    37.50000  110.70000
   59    66    68    37.50000  110.70000
   59    66    69    58.35000  112.70000
   61    59    60    33.00000  107.80000
   66    59    60    37.50000  110.70000
   66    59    61    37.50000  110.70000
   66    69    70    37.50000  110.70000
   66    69    71    37.50000  110.70000
   66    69    72    58.35000  112.70000
   68    66    67    33.00000  107.80000
   69    66    67    37.50000  110.70000
   69    66    68    37.50000  110.70000
   69    72    73    58.35000  112.70000
   69    72    75    58.35000  112.70000
   69    72    79    58.35000  112.70000
   71    69    70    33.00000  107.80000
   72    69    70    37.50000  110.70000
   72    69    71    37.50000  110.70000
   72    73    74    37.50000  110.70000
   72    73    83    70.00000  112.02700
   72    75    76    37.50000  110.70000
   72    75    77    37.50000  110.70000
   72    75    78    37.50000  110.70000
   72    79    80    37.50000  110.70000
   72    79    81    37.50000  110.70000
   72    79    82    37.50000  110.70000
   73    58    59    58.35000  112.70000
   73    83    84    85.00000  112.85300
   73    83    39    65.00000  122.18000
   83    73    74    45.00000  110.52000
   83    39    40    40.00000  120.50800
   39    33    37    70.00000  110.12100
   39    33    55    70.00000  110.12100
   39    83    84    65.00000  137.10300
   75    72    73    58.35000  112.70000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   79    72    73    58.35000  112.70000
   79    72    75    58.35000  112.70000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   62    58    59    58.35000  112.70000
   62    58    73    58.35000  112.70000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   56    46    55    80.00000  121.38400
   44    41    42    65.00000  116.34900
   44    47    48    37.50000  110.70000
   44    47    49    37.50000  110.70000
   44    47    50    37.50000  110.70000
   44    51    52    37.50000  110.70000
   44    51    53    37.50000  110.70000
   44    51    54    37.50000  110.70000
   47    44    45    37.50000  110.70000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    33.00000  107.80000
   51    44    45    37.50000  110.70000
   51    44    47    58.35000  112.70000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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    55  -0.62250  1.0 1.0
   24    29    33    55  -0.38450 -1.0 2.0
   24    29    33    55   0.81900  1.0 3.0
   24    29    33    39  -0.62250  1.0 1.0
   24    29    33    39  -0.38450 -1.0 2.0
   24    29    33    39   0.81900  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.00000  1.0 1.0
   29    33    37    41   0.42700  1.0 1.0
   29    33    37    41  -0.70350 -1.0 2.0
   29    33    37    41  -0.43150  1.0 3.0
   29    33    55    46   0.42700  1.0 1.0
   29    33    55    46  -0.70350 -1.0 2.0
   29    33    55    46  -0.43150  1.0 3.0
   29    33    55    58   0.30250  1.0 1.0
   29    33    55    58  -0.14950 -1.0 2.0
   29    33    55    58   0.36900  1.0 3.0
   29    33    39    83   0.42700  1.0 1.0
   29    33    39    83  -0.70350 -1.0 2.0
   29    33    39    83  -0.43150  1.0 3.0
   29    33    39    40   0.00000  1.0 1.0
   33    37    41    42   7.00000 -1.0 2.0
   33    37    41    44   7.00000 -1.0 2.0
   33    55    58    59   0.46850  1.0 1.0
   33    55    58    59   0.08550 -1.0 2.0
   33    55    58    59   0.09800  1.0 3.0
   33    55    58    73   0.46850  1.0 1.0
   33    55    58    73   0.08550 -1.0 2.0
   33    55    58    73   0.09800  1.0 3.0
   33    55    58    62   0.46850  1.0 1.0
   33    55    58    62   0.08550 -1.0 2.0
   33    55    58    62   0.09800  1.0 3.0
   37    33    55    46  -0.28300  1.0 1.0
   37    33    55    46   0.26700 -1.0 2.0
   37    33    55    46  -0.63300  1.0 3.0
   37    33    55    58   0.09700  1.0 1.0
   37    33    55    58   0.15600 -1.0 2.0
   37    33    55    58  -0.50800  1.0 3.0
   37    33    39    83  -0.28300  1.0 1.0
   37    33    39    83   0.26700 -1.0 2.0
   37    33    39    83  -0.63300  1.0 3.0
   37    33    39    40   0.00000  1.0 1.0
   37    41    42    43   1.00000 -1.0 2.0
   37    41   -42    46  -1.18350  1.0 1.0
   37    41   -42    46   1.45950 -1.0 2.0
   37    41    44    45   0.00000  1.0 1.0
   37    41    44    47   0.09850  1.0 1.0
   37    41    44    47   0.15250 -1.0 2.0
   37    41    44    47  -0.50650  1.0 3.0
   37    41    44    51   0.09850  1.0 1.0
   37    41    44    51   0.15250 -1.0 2.0
   37    41    44    51  -0.50650  1.0 3.0
   38    37    41    42   7.00000 -1.0 2.0
   38    37    41    44   7.00000 -1.0 2.0
   41    42    46    55  -1.18350  1.0 1.0
   41    42    46    55   1.45950 -1.0 2.0
   41    42    46    56   1.50000 -1.0 2.0
   41    44    47    48   0.15000  1.0 3.0
   41    44    47    49   0.15000  1.0 3.0
   41    44    47    50   0.15000  1.0 3.0
   41    44    51    52   0.15000  1.0 3.0
   41    44    51    53   0.15000  1.0 3.0
   41    44    51    54   0.15000  1.0 3.0
   42    41    44    45   0.15000  1.0 3.0
   42    41    44    47   0.09700  1.0 1.0
   42    41    44    47   0.15600 -1.0 2.0
   42    41    44    47  -0.50800  1.0 3.0
   42    41    44    51   0.09700  1.0 1.0
   42    41    44    51   0.15600 -1.0 2.0
   42    41    44    51  -0.50800  1.0 3.0
   42    46   -55    33   7.00000 -1.0 2.0
   42    46    55    58   7.00000 -1.0 2.0
   42    46    56    57   2.00000 -1.0 2.0
   43    42    46    55   1.00000 -1.0 2.0
   43    42    46    56  -0.11900  1.0 1.0
   43    42    46    56   0.76850 -1.0 2.0
   43    42    46    56   0.14100  1.0 3.0
   46    55    58    59   0.09850  1.0 1.0
   46    55    58    59   0.15250 -1.0 2.0
   46    55    58    59  -0.50650  1.0 3.0
   46    55    58    73   0.09850  1.0 1.0
   46    55    58    73   0.15250 -1.0 2.0
   46    55    58    73  -0.50650  1.0 3.0
   46    55    58    62   0.09850  1.0 1.0
   46    55    58    62   0.15250 -1.0 2.0
   46    55    58    62  -0.50650  1.0 3.0
   55    33    37    38   0.00000  1.0 1.0
   55    33   -37    41  -0.28300  1.0 1.0
   55    33   -37    41   0.26700 -1.0 2.0
   55    33   -37    41  -0.63300  1.0 3.0
   55    33    39    83  -0.28300  1.0 1.0
   55    33    39    83   0.26700 -1.0 2.0
   55    33    39    83  -0.63300  1.0 3.0
   55    33    39    40   0.00000  1.0 1.0
   55    46    56    57  -0.66100  1.0 1.0
   55    46    56    57   1.20850 -1.0 2.0
   55    46    56    57  -0.36000  1.0 3.0
   55    58    59    60   0.15000  1.0 3.0
   55    58    59    61   0.15000  1.0 3.0
   55    58    59    66   0.34400  1.0 1.0
   55    58    59    66   0.09450 -1.0 2.0
   55    58    59    66   0.11100  1.0 3.0
   55    58    73    72   0.34400  1.0 1.0
   55    58    73    72   0.09450 -1.0 2.0
   55    58    73    72   0.11100  1.0 3.0
   55    58    73    74   0.15000  1.0 3.0
   55    58   -73    83   0.31000  1.0 1.0
   55    58   -73    83   0.14700 -1.0 2.0
   55    58   -73    83   0.07550  1.0 3.0
   55    58    62    63   0.15000  1.0 3.0
   55    58    62    64   0.15000  1.0 3.0
   55    58    62    65   0.15000  1.0 3.0
   58    59    66    67   0.15000  1.0 3.0
   58    59    66    68   0.15000  1.0 3.0
   58    59    66    69   0.56750  1.0 1.0
   58    59    66    69  -0.07550 -1.0 2.0
   58    59    66    69   0.20000  1.0 3.0
   58    73    83    84   0.09700  1.0 1.0
   58    73    83    84   0.15600 -1.0 2.0
   58    73    83    84  -0.50800  1.0 3.0
   58    73    83    39   0.09850  1.0 1.0
   58    73    83    39   0.15250 -1.0 2.0
   58    73    83    39  -0.50650  1.0 3.0
   59    58    73    72   0.56750  1.0 1.0
   59    58    73    72  -0.07550 -1.0 2.0
   59    58    73    72   0.20000  1.0 3.0
   59    58    73    74   0.15000  1.0 3.0
   59    58    73    83   0.34400  1.0 1.0
   59    58    73    83   0.09450 -1.0 2.0
   59    58    73    83   0.11100  1.0 3.0
   59    58    62    63   0.15000  1.0 3.0
   59    58    62    64   0.15000  1.0 3.0
   59    58    62    65   0.15000  1.0 3.0
   59    66    69    70   0.15000  1.0 3.0
   59    66    69    71   0.15000  1.0 3.0
   59    66   -69    72   0.56750  1.0 1.0
   59    66   -69    72  -0.07550 -1.0 2.0
   59    66   -69    72   0.20000  1.0 3.0
   60    59    66    67   0.15000  1.0 3.0
   60    59    66    68   0.15000  1.0 3.0
   60    59    66    69   0.15000  1.0 3.0
   61    59    66    67   0.15000  1.0 3.0
   61    59    66    68   0.15000  1.0 3.0
   61    59    66    69   0.15000  1.0 3.0
   66    69    72    73   0.56750  1.0 1.0
   66    69    72    73  -0.07550 -1.0 2.0
   66    69    72    73   0.20000  1.0 3.0
   66    69    72    75   0.56750  1.0 1.0
   66    69    72    75  -0.07550 -1.0 2.0
   66    69    72    75   0.20000  1.0 3.0
   66    69    72    79   0.56750  1.0 1.0
   66    69    72    79  -0.07550 -1.0 2.0
   66    69    72    79   0.20000  1.0 3.0
   67    66    69    70   0.15000  1.0 3.0
   67    66    69    71   0.15000  1.0 3.0
   67    66    69    72   0.15000  1.0 3.0
   68    66    69    70   0.15000  1.0 3.0
   68    66    69    71   0.15000  1.0 3.0
   68    66    69    72   0.15000  1.0 3.0
   69    72   -73    58   0.56750  1.0 1.0
   69    72   -73    58  -0.07550 -1.0 2.0
   69    72   -73    58   0.20000  1.0 3.0
   69    72    73    74   0.15000  1.0 3.0
   69    72    73    83   0.34400  1.0 1.0
   69    72    73    83   0.09450 -1.0 2.0
   69    72    73    83   0.11100  1.0 3.0
   69    72    75    76   0.15000  1.0 3.0
   69    72    75    77   0.15000  1.0 3.0
   69    72    75    78   0.15000  1.0 3.0
   69    72    79    80   0.15000  1.0 3.0
   69    72    79    81   0.15000  1.0 3.0
   69    72    79    82   0.15000  1.0 3.0
   70    69    72    73   0.15000  1.0 3.0
   70    69    72    75   0.15000  1.0 3.0
   70    69    72    79   0.15000  1.0 3.0
   71    69    72    73   0.15000  1.0 3.0
   71    69    72    75   0.15000  1.0 3.0
   71    69    72    79   0.15000  1.0 3.0
   72    73    83    84   0.09700  1.0 1.0
   72    73    83    84   0.15600 -1.0 2.0
   72    73    83    84  -0.50800  1.0 3.0
   72    73    83    39   0.09850  1.0 1.0
   72    73    83    39   0.15250 -1.0 2.0
   72    73    83    39  -0.50650  1.0 3.0
   73    58    59    60   0.15000  1.0 3.0
   73    58    59    61   0.15000  1.0 3.0
   73    58   -59    66   0.56750  1.0 1.0
   73    58   -59    66  -0.07550 -1.0 2.0
   73    58   -59    66   0.20000  1.0 3.0
   73    58    62    63   0.15000  1.0 3.0
   73    58    62    64   0.15000  1.0 3.0
   73    58    62    65   0.15000  1.0 3.0
   73    72    75    76   0.15000  1.0 3.0
   73    72    75    77   0.15000  1.0 3.0
   73    72    75    78   0.15000  1.0 3.0
   73    72    79    80   0.15000  1.0 3.0
   73    72    79    81   0.15000  1.0 3.0
   73    72    79    82   0.15000  1.0 3.0
   73    83   -39    33   7.00000 -1.0 2.0
   73    83    39    40   7.00000 -1.0 2.0
   74    73    83    84   0.00000  1.0 1.0
   74    73    83    39   0.00000  1.0 1.0
   84    83    39    33   7.00000 -1.0 2.0
   84    83    39    40   7.00000 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    41  -0.28300  1.0 1.0
   39    33    37    41   0.26700 -1.0 2.0
   39    33    37    41  -0.63300  1.0 3.0
   39    33    55    46  -0.28300  1.0 1.0
   39    33    55    46   0.26700 -1.0 2.0
   39    33    55    46  -0.63300  1.0 3.0
   39    33   -55    58   0.09700  1.0 1.0
   39    33   -55    58   0.15600 -1.0 2.0
   39    33   -55    58  -0.50800  1.0 3.0
   75    72    73    58   0.56750  1.0 1.0
   75    72    73    58  -0.07550 -1.0 2.0
   75    72    73    58   0.20000  1.0 3.0
   75    72    73    74   0.15000  1.0 3.0
   75    72    73    83   0.34400  1.0 1.0
   75    72    73    83   0.09450 -1.0 2.0
   75    72    73    83   0.11100  1.0 3.0
   75    72    79    80   0.15000  1.0 3.0
   75    72    79    81   0.15000  1.0 3.0
   75    72    79    82   0.15000  1.0 3.0
   79    72    73    58   0.56750  1.0 1.0
   79    72    73    58  -0.07550 -1.0 2.0
   79    72    73    58   0.20000  1.0 3.0
   79    72    73    74   0.15000  1.0 3.0
   79    72    73    83   0.34400  1.0 1.0
   79    72    73    83   0.09450 -1.0 2.0
   79    72    73    83   0.11100  1.0 3.0
   79    72    75    76   0.15000  1.0 3.0
   79    72    75    77   0.15000  1.0 3.0
   79    72    75    78   0.15000  1.0 3.0
   62    58    59    60   0.15000  1.0 3.0
   62    58    59    61   0.15000  1.0 3.0
   62    58    59    66   0.56750  1.0 1.0
   62    58    59    66  -0.07550 -1.0 2.0
   62    58    59    66   0.20000  1.0 3.0
   62    58    73    72   0.56750  1.0 1.0
   62    58    73    72  -0.07550 -1.0 2.0
   62    58    73    72   0.20000  1.0 3.0
   62    58    73    74   0.15000  1.0 3.0
   62    58    73    83   0.34400  1.0 1.0
   62    58    73    83   0.09450 -1.0 2.0
   62    58    73    83   0.11100  1.0 3.0
   56    46    55    33   7.00000 -1.0 2.0
   56    46    55    58   7.00000 -1.0 2.0
   44    41    42    43  -0.64400  1.0 1.0
   44    41    42    43   0.26850 -1.0 2.0
   44    41    42    46   1.50000 -1.0 2.0
   45    44    47    48   0.15000  1.0 3.0
   45    44    47    49   0.15000  1.0 3.0
   45    44    47    50   0.15000  1.0 3.0
   45    44    51    52   0.15000  1.0 3.0
   45    44    51    53   0.15000  1.0 3.0
   45    44    51    54   0.15000  1.0 3.0
   47    44    51    52   0.15000  1.0 3.0
   47    44    51    53   0.15000  1.0 3.0
   47    44    51    54   0.15000  1.0 3.0
   51    44    47    48   0.15000  1.0 3.0
   51    44    47    49   0.15000  1.0 3.0
   51    44    47    50   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    41   1.10000 -1.0 2.0
   42    44    41    37   1.10000 -1.0 2.0
   41    46    42    43  10.50000 -1.0 2.0
   42    56    46    55   1.10000 -1.0 2.0
   33    58    55    46   1.10000 -1.0 2.0
   73    84    83    39   1.10000 -1.0 2.0
   33    40    39    83   1.10000 -1.0 2.0
END
