* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    163    256     483
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02063    90.35482   -68.58654
    3     1 S   H    _H1_     3     1.02054    90.22700    40.13370
    4     1 S   H    _H2_     4     1.02148    32.85641   165.85290
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.05972   107.41041    47.01581
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34015   114.76575   162.47883
   19    18 S   H    _HN2    19     1.04748   118.84952     8.59078
   20    18 S   CT1  _CA2    20     1.46338   126.89443  -171.32586
   21    20 S   HC   _HA2    21     1.08457   106.27517   -11.11459
   22    20 S   C    _C2_    22     1.54037   112.60135  -130.27230
   23    22 S   O    _O2_    23     1.23085   119.01196  -169.64989
   24    20 S   CT   _CB2    32     1.54652   109.46586   105.32505
   25    24 S   HC   HB21    33     1.08610   110.54789    58.81774
   26    24 S   HC   HB22    34     1.08575   109.89770   179.12800
   27    22 S   N    _N3_    24     1.34263   118.97450    10.45203
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06895
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22030
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10347
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31073
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C14    36     1.83166    97.81587   -78.12937
   34    33 S   HC   _H3_    37     1.08910   101.31436    44.41434
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CM   _C5_    38     1.51311   114.65661   160.01971
   39    33 S   CM   _C6_    64     1.52404   110.74605   -72.80984
   40    38 S   CM   _C4_    39     1.34223   129.41538    -5.82689
   41    40 S   HC   _H25    40     1.08108   125.28716    -1.48767
   42    39 S   CT   _C19    65     1.52924   114.69314   -58.50626
   43    42 S   HC   _H36    66     1.07785   108.02436   -87.41009
   44    42 S   HC   _H37    67     1.07836   108.00440   152.40266
   45    42 S   HC   _H38    68     1.07846   107.99881    32.80898
   46    40 S   CT   _C13    41     1.49607   113.46171   177.67940
   47    46 S   HC   _H32    42     1.09629   109.71961  -124.33182
   48    46 S   CT   _C12    43     1.53394   103.17656    -7.70793
   49    48 S   HC   _H30    44     1.09547   112.77488   137.96714
   50    48 S   HC   _H31    45     1.09861   108.61273  -104.49302
   51    46 S   CT   _C20    81     1.52250   112.12187   114.66570
   52    51 S   HC   _H39    82     1.08983   110.03127   -58.44490
   53    51 S   HC   _H40    83     1.09074   109.97610  -178.37538
   54    51 S   HC   _H41    84     1.09004   110.05117    61.60694
   55    38 S   CT   _C15    46     1.51208   119.92018   172.47293
   56    55 S   HC   _H34    47     1.09041   112.29945   -53.64964
   57    55 S   CO4  _C9_    48     1.52483   110.38120    70.69329
   58    57 S   O    _O23    49     1.23694   119.98299    71.01151
   59    57 S   CT   _C17    50     1.55278   119.93292  -104.99112
   60    59 S   CO4  _C8_    51     1.53716   107.64179  -162.07393
   61    60 S   O    _O22    52     1.22658   124.09069    68.87004
   62    59 S   CT   _C21    77     1.52639   113.42561   -44.45798
   63    62 S   HC   _H42    78     1.08926   109.87266    61.75209
   64    62 S   HC   _H43    79     1.08958   109.84902   -58.22644
   65    62 S   HC   _H44    80     1.08894   109.85957  -178.19409
   66    60 S   CT   _C11    53     1.49854   112.87113  -106.54411
   67    66 S   HC   _H28    54     1.09559   108.11970    89.98612
   68    66 S   HC   _H29    55     1.09366   110.90623  -149.59693
   69    66 S   CT   _C18    56     1.53212   101.97251   -28.65054
   70    59 S   CT   _C16    57     1.56322   109.42987    88.33847
   71    70 S   HC   _H35    58     1.09556   106.34357    18.57347
   72    69 S   CT   _C22    69     1.54205   109.02391   -87.11190
   73    72 S   HC   _H45    70     1.08373   109.06999   179.97202
   74    72 S   HC   _H46    71     1.08333   109.09275    59.95536
   75    72 S   HC   _H47    72     1.08453   109.06521   -60.05820
   76    69 S   CT   _C23    73     1.53862   109.77238   154.80236
   77    76 S   HC   _H48    74     1.08566   109.22945  -179.98022
   78    76 S   HC   _H49    75     1.08553   109.22057    60.07844
   79    76 S   HC   _H50    76     1.08481   109.29241   -60.00541
   80    70 S   CT   _C10    59     1.56127   119.85506  -102.35435
   81    80 S   HC   _H26    60     1.09851   105.43248   -81.50667
   82    80 S   HC   _H27    61     1.10110   107.08329   168.14775
   83    80 S   CMA  _C7_    62     1.54815   125.13203    43.59000
   84    83 S   OM   _O21    63     1.26828   108.35489  -133.10660
  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
  17   6   2   1   1  16  12  13   5   6   3   2   1  11   8  11
   5   4   4   2   1   1   7   3  13   4  18  14   6   8   3   2
   1  14   5   4  14  14   6   8   3   2   1   4   2   1   1   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    40    55    83    39    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    40    41    46    48    55    56    57    80    83    84    39    42    43    44    45  
   38    40    55    83    39    42  
   36    37  
   37  
    0  
   40    41    46    47    48    49    50    55    56    57    58    59    83    39    42    51  
   42    43    44    45    40    55    70    80    81    82    83    84  
   41    46    47    48    49    50    55    56    57    51    52    53    54  
   46    47    48    55    51  
   43    44    45    80    83    84  
   44    45    83  
   45    83  
   83  
   47    48    49    50    55    56    57    51    52    53    54  
   48    49    50    55    51    52    53    54  
   49    50    55    56    57    58    59    51    52    53    54  
   50    55    56    57    51  
   55    56    57    51  
   52    53    54    55  
   53    54  
   54  
    0  
   56    57    58    59    60    70    62  
   57    58    59  
   58    59    60    61    66    69    70    71    80    62    63    64    65  
   59    60    70    62  
   60    61    66    67    68    69    70    71    80    81    82    83    72    76    62    63    64    65  
   61    66    67    68    69    70    71    80    72    76    62    63    64    65  
   66    67    68    69    70    62  
   63    64    65    66    69    70    71    80  
   64    65    70  
   65    70  
   70  
   67    68    69    70    71    80    72    73    74    75    76    77    78    79  
   68    69    70    72    76  
   69    70    72    76  
   70    71    80    81    82    83    72    73    74    75    76    77    78    79  
   71    80    81    82    83    84    72    73    74    75    76    77    78    79  
   80    81    82    83    72    76  
   73    74    75    76    77    78    79    80  
   74    75    76  
   75    76  
   76  
   77    78    79    80  
   78    79  
   79  
    0  
   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  -0.335000   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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   40   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   41   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   57   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   60   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   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   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   68   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   69   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   70   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5000   0.0660  -0.120000   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   3.5500   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    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   317.000  1.510
   33    39   317.000  1.510
   38    40   549.000  1.340
   38    55   317.000  1.510
   40    41   340.000  1.080
   40    46   317.000  1.510
   46    47   340.000  1.090
   46    48   268.000  1.529
   46    51   268.000  1.529
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    55   268.000  1.529
   55    56   340.000  1.090
   55    57   317.000  1.522
   57    58   570.000  1.229
   57    59   317.000  1.522
   59    60   317.000  1.522
   59    70   268.000  1.529
   59    62   268.000  1.529
   60    61   570.000  1.229
   60    66   317.000  1.522
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   268.000  1.529
   69    70   268.000  1.529
   69    72   268.000  1.529
   69    76   268.000  1.529
   70    71   340.000  1.090
   70    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   270.000  1.512
   83    84   745.000  1.250
   83    39   465.000  1.376
   39    42   317.000  1.510
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   340.000  1.090
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   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    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  112.20000
   29    33    39    75.00000  112.20000
   33    38    40    70.00000  124.00000
   33    38    55    65.00000  117.92700
   33    39    83    70.00000  124.00000
   33    39    42    65.00000  117.92700
   38    33    34    35.00000  109.50000
   38    40    41    35.00000  120.00000
   38    40    46    70.00000  124.00000
   38    55    48    70.00000  112.02700
   38    55    56    35.00000  109.50000
   38    55    57    70.00000  109.06800
   40    46    47    35.00000  109.50000
   40    46    48    70.00000  112.02700
   40    46    51    70.00000  112.02700
   46    40    41    35.00000  117.00000
   46    48    49    37.50000  110.70000
   46    48    50    37.50000  110.70000
   46    48    55    58.35000  112.70000
   46    51    52    37.50000  110.70000
   46    51    53    37.50000  110.70000
   46    51    54    37.50000  110.70000
   48    46    47    37.50000  110.70000
   48    55    56    37.50000  110.70000
   48    55    57    63.00000  111.10000
   50    48    49    33.00000  107.80000
   55    38    40    70.00000  124.00000
   55    48    49    37.50000  110.70000
   55    48    50    37.50000  110.70000
   55    57    58    80.00000  120.40000
   55    57    59    70.00000  116.00000
   57    55    56    35.00000  109.50000
   57    59    60    75.00000  107.99600
   57    59    70    63.00000  111.10000
   57    59    62    63.00000  111.10000
   59    57    58    80.00000  120.40000
   59    60    61    80.00000  120.40000
   59    60    66    70.00000  116.00000
   59    70    69    58.35000  112.70000
   59    70    71    37.50000  110.70000
   59    70    80    58.35000  112.70000
   59    62    63    37.50000  110.70000
   59    62    64    37.50000  110.70000
   59    62    65    37.50000  110.70000
   60    66    67    35.00000  109.50000
   60    66    68    35.00000  109.50000
   60    66    69    63.00000  111.10000
   66    60    61    80.00000  120.40000
   66    69    70    58.35000  112.70000
   66    69    72    58.35000  112.70000
   66    69    76    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    70    71    37.50000  110.70000
   69    70    80    58.35000  112.70000
   69    72    73    37.50000  110.70000
   69    72    74    37.50000  110.70000
   69    72    75    37.50000  110.70000
   69    76    77    37.50000  110.70000
   69    76    78    37.50000  110.70000
   69    76    79    37.50000  110.70000
   70    59    60    63.00000  111.10000
   70    80    81    37.50000  110.70000
   70    80    82    37.50000  110.70000
   70    80    83    70.00000  112.02700
   80    70    71    37.50000  110.70000
   80    83    84    85.00000  112.85300
   80    83    39    65.00000  122.18000
   82    80    81    33.00000  107.80000
   83    80    81    45.00000  110.52000
   83    80    82    45.00000  110.52000
   83    39    42    70.00000  124.00000
   39    33    34    35.00000  109.50000
   39    33    38    70.00000  110.12100
   39    83    84    65.00000  137.10300
   39    42    43    35.00000  109.50000
   39    42    44    35.00000  109.50000
   39    42    45    35.00000  109.50000
   44    42    43    33.00000  107.80000
   45    42    43    33.00000  107.80000
   45    42    44    33.00000  107.80000
   72    69    70    58.35000  112.70000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   76    69    70    58.35000  112.70000
   76    69    72    58.35000  112.70000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   62    59    60    63.00000  111.10000
   62    59    70    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
   51    46    47    37.50000  110.70000
   51    46    48    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    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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   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    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    38    55   0.30250  1.0 1.0
   29    33    38    55  -0.14950 -1.0 2.0
   29    33    38    55   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    42   0.30250  1.0 1.0
   29    33    39    42  -0.14950 -1.0 2.0
   29    33    39    42   0.36900  1.0 3.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38    40    46   7.00000 -1.0 2.0
   33    38    55    48   0.46850  1.0 1.0
   33    38    55    48   0.08550 -1.0 2.0
   33    38    55    48   0.09800  1.0 3.0
   33    38    55    56   0.34800  1.0 3.0
   33    38    55    57   0.17250  1.0 1.0
   33    38    55    57  -0.04100 -1.0 2.0
   33    38    55    57  -0.33850  1.0 3.0
   33    39    42    43   0.34800  1.0 3.0
   33    39    42    44   0.34800  1.0 3.0
   33    39    42    45   0.34800  1.0 3.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    38    55   0.34800  1.0 3.0
   34    33    39    83   0.00000  1.0 1.0
   34    33    39    42   0.34800  1.0 3.0
   38    33    39    83  -0.28300  1.0 1.0
   38    33    39    83   0.26700 -1.0 2.0
   38    33    39    83  -0.63300  1.0 3.0
   38    33    39    42   0.09700  1.0 1.0
   38    33    39    42   0.15600 -1.0 2.0
   38    33    39    42  -0.50800  1.0 3.0
   38    40    46    47   0.00000  1.0 1.0
   38    40   -46    48   0.09850  1.0 1.0
   38    40   -46    48   0.15250 -1.0 2.0
   38    40   -46    48  -0.50650  1.0 3.0
   38    40    46    51   0.09850  1.0 1.0
   38    40    46    51   0.15250 -1.0 2.0
   38    40    46    51  -0.50650  1.0 3.0
   38    55    57    58   0.30150 -1.0 2.0
   38    55    57    59   0.65300  1.0 1.0
   38    55    57    59  -0.03850 -1.0 2.0
   38    55    57    59   0.33900  1.0 3.0
   40    38   -55    48   0.09850  1.0 1.0
   40    38   -55    48   0.15250 -1.0 2.0
   40    38   -55    48  -0.50650  1.0 3.0
   40    38    55    56   0.00000  1.0 1.0
   40    38    55    57  -0.51250  1.0 1.0
   40    38    55    57  -0.88800 -1.0 2.0
   40    38    55    57   0.08850  1.0 3.0
   40    46    48    49   0.15000  1.0 3.0
   40    46    48    50   0.15000  1.0 3.0
   40    46   -48    55   0.34400  1.0 1.0
   40    46   -48    55   0.09450 -1.0 2.0
   40    46   -48    55   0.11100  1.0 3.0
   40    46    51    52   0.15000  1.0 3.0
   40    46    51    53   0.15000  1.0 3.0
   40    46    51    54   0.15000  1.0 3.0
   41    40    46    47   0.33100  1.0 3.0
   41    40    46    48   0.00000  1.0 1.0
   41    40    46    51   0.00000  1.0 1.0
   46    48   -55    38   0.34400  1.0 1.0
   46    48   -55    38   0.09450 -1.0 2.0
   46    48   -55    38   0.11100  1.0 3.0
   46    48    55    56   0.15000  1.0 3.0
   46    48    55    57  -0.95700  1.0 1.0
   46    48    55    57  -0.18200 -1.0 2.0
   46    48    55    57   0.29450  1.0 3.0
   47    46    48    49   0.15000  1.0 3.0
   47    46    48    50   0.15000  1.0 3.0
   47    46    48    55   0.15000  1.0 3.0
   47    46    51    52   0.15000  1.0 3.0
   47    46    51    53   0.15000  1.0 3.0
   47    46    51    54   0.15000  1.0 3.0
   48    46    51    52   0.15000  1.0 3.0
   48    46    51    53   0.15000  1.0 3.0
   48    46    51    54   0.15000  1.0 3.0
   48    55    57    58   0.30150 -1.0 2.0
   48    55    57    59   0.60050  1.0 1.0
   48    55    57    59   0.05600 -1.0 2.0
   48    55    57    59   0.26150  1.0 3.0
   49    48    55    38   0.15000  1.0 3.0
   49    48    55    56   0.15000  1.0 3.0
   49    48    55    57  -0.11250  1.0 3.0
   50    48    55    38   0.15000  1.0 3.0
   50    48    55    56   0.15000  1.0 3.0
   50    48    55    57  -0.11250  1.0 3.0
   55    38    40    41   7.00000 -1.0 2.0
   55    38   -40    46   7.00000 -1.0 2.0
   55    57    59    60   0.65300  1.0 1.0
   55    57    59    60  -0.03850 -1.0 2.0
   55    57    59    60   0.33900  1.0 3.0
   55    57    59    70   0.60050  1.0 1.0
   55    57    59    70   0.05600 -1.0 2.0
   55    57    59    70   0.26150  1.0 3.0
   55    57    59    62   0.60050  1.0 1.0
   55    57    59    62   0.05600 -1.0 2.0
   55    57    59    62   0.26150  1.0 3.0
   56    55    57    58   0.00000  1.0 1.0
   56    55    57    59   0.00000  1.0 1.0
   57    59    60    61   0.30150 -1.0 2.0
   57    59    60    66   0.65300  1.0 1.0
   57    59    60    66  -0.03850 -1.0 2.0
   57    59    60    66   0.33900  1.0 3.0
   57    59    70    69  -0.95700  1.0 1.0
   57    59    70    69  -0.18200 -1.0 2.0
   57    59    70    69   0.29450  1.0 3.0
   57    59    70    71  -0.11250  1.0 3.0
   57    59    70    80  -0.95700  1.0 1.0
   57    59    70    80  -0.18200 -1.0 2.0
   57    59    70    80   0.29450  1.0 3.0
   57    59    62    63  -0.11250  1.0 3.0
   57    59    62    64  -0.11250  1.0 3.0
   57    59    62    65  -0.11250  1.0 3.0
   58    57    59    60   0.30150 -1.0 2.0
   58    57    59    70   0.30150 -1.0 2.0
   58    57    59    62   0.30150 -1.0 2.0
   59    60    66    67   0.00000  1.0 1.0
   59    60    66    68   0.00000  1.0 1.0
   59    60   -66    69   0.60050  1.0 1.0
   59    60   -66    69   0.05600 -1.0 2.0
   59    60   -66    69   0.26150  1.0 3.0
   59    70    80    81   0.15000  1.0 3.0
   59    70    80    82   0.15000  1.0 3.0
   59    70    80    83   0.34400  1.0 1.0
   59    70    80    83   0.09450 -1.0 2.0
   59    70    80    83   0.11100  1.0 3.0
   60    59   -70    69  -0.95700  1.0 1.0
   60    59   -70    69  -0.18200 -1.0 2.0
   60    59   -70    69   0.29450  1.0 3.0
   60    59    70    71  -0.11250  1.0 3.0
   60    59    70    80  -0.95700  1.0 1.0
   60    59    70    80  -0.18200 -1.0 2.0
   60    59    70    80   0.29450  1.0 3.0
   60    59    62    63  -0.11250  1.0 3.0
   60    59    62    64  -0.11250  1.0 3.0
   60    59    62    65  -0.11250  1.0 3.0
   60    66   -69    70  -0.95700  1.0 1.0
   60    66   -69    70  -0.18200 -1.0 2.0
   60    66   -69    70   0.29450  1.0 3.0
   60    66    69    72  -0.95700  1.0 1.0
   60    66    69    72  -0.18200 -1.0 2.0
   60    66    69    72   0.29450  1.0 3.0
   60    66    69    76  -0.95700  1.0 1.0
   60    66    69    76  -0.18200 -1.0 2.0
   60    66    69    76   0.29450  1.0 3.0
   61    60    66    67   0.00000  1.0 1.0
   61    60    66    68   0.00000  1.0 1.0
   61    60    66    69   0.30150 -1.0 2.0
   66    69   -70    59   0.56750  1.0 1.0
   66    69   -70    59  -0.07550 -1.0 2.0
   66    69   -70    59   0.20000  1.0 3.0
   66    69    70    71   0.15000  1.0 3.0
   66    69    70    80   0.56750  1.0 1.0
   66    69    70    80  -0.07550 -1.0 2.0
   66    69    70    80   0.20000  1.0 3.0
   66    69    72    73   0.15000  1.0 3.0
   66    69    72    74   0.15000  1.0 3.0
   66    69    72    75   0.15000  1.0 3.0
   66    69    76    77   0.15000  1.0 3.0
   66    69    76    78   0.15000  1.0 3.0
   66    69    76    79   0.15000  1.0 3.0
   67    66    69    70   0.15000  1.0 3.0
   67    66    69    72   0.15000  1.0 3.0
   67    66    69    76   0.15000  1.0 3.0
   68    66    69    70   0.15000  1.0 3.0
   68    66    69    72   0.15000  1.0 3.0
   68    66    69    76   0.15000  1.0 3.0
   69    70    80    81   0.15000  1.0 3.0
   69    70    80    82   0.15000  1.0 3.0
   69    70    80    83   0.34400  1.0 1.0
   69    70    80    83   0.09450 -1.0 2.0
   69    70    80    83   0.11100  1.0 3.0
   70    59    60    61   0.30150 -1.0 2.0
   70    59   -60    66   0.60050  1.0 1.0
   70    59   -60    66   0.05600 -1.0 2.0
   70    59   -60    66   0.26150  1.0 3.0
   70    59    62    63   0.15000  1.0 3.0
   70    59    62    64   0.15000  1.0 3.0
   70    59    62    65   0.15000  1.0 3.0
   70    69    72    73   0.15000  1.0 3.0
   70    69    72    74   0.15000  1.0 3.0
   70    69    72    75   0.15000  1.0 3.0
   70    69    76    77   0.15000  1.0 3.0
   70    69    76    78   0.15000  1.0 3.0
   70    69    76    79   0.15000  1.0 3.0
   70    80    83    84   0.09700  1.0 1.0
   70    80    83    84   0.15600 -1.0 2.0
   70    80    83    84  -0.50800  1.0 3.0
   70    80    83    39   0.09850  1.0 1.0
   70    80    83    39   0.15250 -1.0 2.0
   70    80    83    39  -0.50650  1.0 3.0
   71    70    80    81   0.15000  1.0 3.0
   71    70    80    82   0.15000  1.0 3.0
   71    70    80    83   0.15000  1.0 3.0
   80    83    39    33   7.00000 -1.0 2.0
   80    83    39    42   7.00000 -1.0 2.0
   81    80    83    84   0.00000  1.0 1.0
   81    80    83    39   0.00000  1.0 1.0
   82    80    83    84   0.00000  1.0 1.0
   82    80    83    39   0.00000  1.0 1.0
   83    39    42    43   0.00000  1.0 1.0
   83    39    42    44   0.00000  1.0 1.0
   83    39    42    45   0.00000  1.0 1.0
   84    83    39    33   7.00000 -1.0 2.0
   84    83    39    42   7.00000 -1.0 2.0
   39    33    38    40  -0.28300  1.0 1.0
   39    33    38    40   0.26700 -1.0 2.0
   39    33    38    40  -0.63300  1.0 3.0
   39    33    38    55   0.09700  1.0 1.0
   39    33    38    55   0.15600 -1.0 2.0
   39    33    38    55  -0.50800  1.0 3.0
   72    69    70    59   0.56750  1.0 1.0
   72    69    70    59  -0.07550 -1.0 2.0
   72    69    70    59   0.20000  1.0 3.0
   72    69    70    71   0.15000  1.0 3.0
   72    69    70    80   0.56750  1.0 1.0
   72    69    70    80  -0.07550 -1.0 2.0
   72    69    70    80   0.20000  1.0 3.0
   72    69    76    77   0.15000  1.0 3.0
   72    69    76    78   0.15000  1.0 3.0
   72    69    76    79   0.15000  1.0 3.0
   76    69    70    59   0.56750  1.0 1.0
   76    69    70    59  -0.07550 -1.0 2.0
   76    69    70    59   0.20000  1.0 3.0
   76    69    70    71   0.15000  1.0 3.0
   76    69    70    80   0.56750  1.0 1.0
   76    69    70    80  -0.07550 -1.0 2.0
   76    69    70    80   0.20000  1.0 3.0
   76    69    72    73   0.15000  1.0 3.0
   76    69    72    74   0.15000  1.0 3.0
   76    69    72    75   0.15000  1.0 3.0
   62    59    60    61   0.30150 -1.0 2.0
   62    59    60    66   0.60050  1.0 1.0
   62    59    60    66   0.05600 -1.0 2.0
   62    59    60    66   0.26150  1.0 3.0
   62    59    70    69   0.56750  1.0 1.0
   62    59    70    69  -0.07550 -1.0 2.0
   62    59    70    69   0.20000  1.0 3.0
   62    59    70    71   0.15000  1.0 3.0
   62    59    70    80   0.56750  1.0 1.0
   62    59    70    80  -0.07550 -1.0 2.0
   62    59    70    80   0.20000  1.0 3.0
   51    46    48    49   0.15000  1.0 3.0
   51    46    48    50   0.15000  1.0 3.0
   51    46    48    55   0.56750  1.0 1.0
   51    46    48    55  -0.07550 -1.0 2.0
   51    46    48    55   0.20000  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    55    38    40   1.10000 -1.0 2.0
   46    41    40    38   1.10000 -1.0 2.0
   55    59    57    58  10.50000 -1.0 2.0
   59    66    60    61  10.50000 -1.0 2.0
   80    84    83    39   1.10000 -1.0 2.0
   33    42    39    83   1.10000 -1.0 2.0
END
