* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    158    247     466
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02066   106.56802   -18.04826
    3     1 S   H    _H1_     3     1.02059    58.30780    84.05145
    4     1 S   H    _H2_     4     1.02138    53.84345  -119.34447
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    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     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08519   110.61667    58.74867
   26    24 S   HC   HB22    34     1.08547   109.95733   179.14202
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C17    36     1.87006    97.22141  -158.14847
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CT   _C16    37     1.56216   103.76861   -59.98604
   38    37 S   HC   _H13    38     1.11588   109.44172    51.14048
   39    37 S   HC   _H14    39     1.11414   108.04023   -57.17978
   40    33 S   CT   _C18    61     1.53612   112.36546   172.15565
   41    40 S   HC   _H15    62     1.09570   110.03261   168.30998
   42    33 S   OS   _O34    67     1.45414   109.63639    57.16211
   43    37 S   CT   _C15    40     1.56903   121.79431   178.99186
   44    40 S   CT   _C20    63     1.51701   118.61078    41.90250
   45    44 S   HC   _H16    64     1.09242   110.26979   -53.09282
   46    44 S   HC   _H17    65     1.09149   110.33821  -173.09292
   47    44 S   HC   _H18    66     1.09160   110.26914    66.83475
   48    43 S   CM   _C14    41     1.51592   110.16430   -42.37742
   49    48 S   HC   _H12    42     1.10185   116.29705   -64.43827
   50    43 S   CT   _C21    76     1.54984   108.08254  -158.88340
   51    50 S   HC   _H19    77     1.08345   109.10360   -61.39926
   52    50 S   HC   _H20    78     1.08378   109.09875   178.59891
   53    50 S   HC   _H21    79     1.08430   109.09468    58.60333
   54    43 S   CT   _C22    80     1.54520   110.41043    85.76995
   55    54 S   HC   _H22    81     1.08269   109.08578    54.57023
   56    54 S   HC   _H23    82     1.08390   109.05444   -65.48393
   57    54 S   HC   _H24    83     1.08426   109.03564   174.59746
   58    48 S   CM   _C13    43     1.33710   125.20312   108.44558
   59    58 S   HC   _H11    44     1.06640   123.06321     4.28286
   60    58 S   CO4  _C12    45     1.48042   118.08491  -163.74884
   61    60 S   O    _O33    46     1.22093   125.03219   -40.35692
   62    60 S   CM   _C11    47     1.48288   111.72545   137.65237
   63    62 S   CM   _C10    48     1.34285   118.93576   -87.54908
   64    63 S   HC   _H10    49     1.09326   118.31989   175.33973
   65    62 S   CT   _C23    72     1.49479   116.69501    88.55071
   66    65 S   HC   _H25    73     1.08900   109.73446   -85.93386
   67    65 S   HC   _H26    74     1.09015   109.73493   153.92842
   68    65 S   HC   _H27    75     1.08913   109.79408    34.29823
   69    63 S   CM   _C8_    50     1.44363   128.04481    -8.43934
   70    69 S   CM   _C9_    51     1.34290   122.12179   -94.51023
   71    70 S   HC   _H9_    52     1.08101   124.81784     9.93917
   72    70 S   CT   _C5_    53     1.49819   111.78089  -169.64533
   73    72 S   HC   _H3_    54     1.09416   109.24322   -99.19590
   74    72 S   CT   _C6_    55     1.53897   101.54851    17.69878
   75    74 S   HC   _H7_    56     1.09706   110.79664    90.04687
   76    74 S   HC   _H8_    57     1.09287   109.79009  -151.08169
   77    72 S   CT   _C4_    68     1.52149   113.30795   137.97956
   78    77 S   HC   _H4_    69     1.09024   110.12362   -57.51150
   79    77 S   HC   _H5_    70     1.09088   110.09391  -177.48970
   80    77 S   HC   _H6_    71     1.09106   110.08533    62.49911
   81    69 S   CT   _C7_    58     1.50690   126.70293    95.56473
   82    81 S   CO4  _C19    59     1.51279   115.34571    24.87373
   83    82 S   O    _O35    60     1.22241   124.96241    62.61195
  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  11   5   4   3
  19   2   1   1  20   7   6  12   8  12  13   6   3   2   1  14
   5   8   3   2   1   4   2   1   1   6   3   9   3   9  12   4
   4   2   1   1  11  12   5  10   8   9   4   3   4   2   1   1
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    40    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    43    81    82    40    41    44    42  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    48    69    74    81    82    83    40    41    44    45    46    47    42    50    54  
   35    36  
   36  
    0  
   38    39    43    48    49    58    81    82    40    41    44    42    50    51    52    53    54    55    56    57  
   39    43    48    40    42    50    54  
   43    48    40    42    50    54  
   41    44    45    46    47    42    43    69    74    81    82    83  
   44    45    46    47    42    81    82    83  
   43    44    63    69    70    72    74    75    76    81    82    83  
   48    49    58    59    60    50    51    52    53    54    55    56    57  
   45    46    47    81    82    83  
   46    47    82  
   47    82  
   82  
   49    58    59    60    61    62    50    51    52    53    54    55    56    57  
   58    59    60    50    54  
   51    52    53    54    55    56    57    58  
   52    53    54  
   53    54  
   54  
   55    56    57    58  
   56    57  
   57  
    0  
   59    60    61    62    63    65  
   60    61    62  
   61    62    63    64    69    65    66    67    68  
   62    63    65  
   63    64    69    70    81    65    66    67    68  
   64    69    70    71    72    74    81    82    65    66    67    68  
   69    70    81    65  
   66    67    68    69  
   67    68  
   68  
    0  
   70    71    72    73    74    75    76    81    82    83    77  
   71    72    73    74    75    76    81    82    77    78    79    80  
   72    73    74    81    77  
   73    74    75    76    81    82    77    78    79    80  
   74    75    76    81    77    78    79    80  
   75    76    81    82    83    77    78    79    80  
   76    81    82    77  
   81    82    77  
   78    79    80    81  
   79    80  
   80  
    0  
   82    83  
   83  
    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   0.348900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   38   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   44   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   49   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   59   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   63   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   70   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   71   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5000   0.0660   0.317000   1.9750   1.7500   0.005000000  -0.741685710
   82   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   83   2.9600   0.2100  -0.470000   1.6780   1.4800   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   268.000  1.529
   33    40   268.000  1.529
   33    42   320.000  1.410
   37    38   340.000  1.090
   37    39   340.000  1.090
   37    43   268.000  1.529
   43    48   317.000  1.510
   43    50   268.000  1.529
   43    54   268.000  1.529
   48    49   340.000  1.080
   48    58   549.000  1.340
   58    59   340.000  1.080
   58    60   320.000  1.462
   60    61   570.000  1.229
   60    62   320.000  1.462
   62    63   549.000  1.340
   62    65   317.000  1.510
   63    64   340.000  1.080
   63    69   380.000  1.444
   69    70   549.000  1.340
   69    81   317.000  1.510
   70    71   340.000  1.080
   70    72   317.000  1.510
   72    73   340.000  1.090
   72    74   268.000  1.529
   72    77   268.000  1.529
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    81   268.000  1.529
   81    82   317.000  1.522
   81    42   320.000  1.410
   82    83   570.000  1.229
   82    40   317.000  1.522
   40    41   340.000  1.090
   40    44   268.000  1.529
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    47   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   340.000  1.090
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    53   340.000  1.090
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  111.63000
   29    33    40    75.00000  111.63000
   29    33    42    85.00000  114.68000
   33    37    38    37.50000  110.70000
   33    37    39    37.50000  110.70000
   33    37    43    58.35000  112.70000
   33    40    82    63.00000  111.10000
   33    40    41    37.50000  110.70000
   33    40    44    58.35000  112.70000
   33    42    81    60.00000  109.50000
   37    43    48    70.00000  112.02700
   37    43    50    58.35000  112.70000
   37    43    54    58.35000  112.70000
   39    37    38    33.00000  107.80000
   43    37    38    37.50000  110.70000
   43    37    39    37.50000  110.70000
   43    48    49    35.00000  117.00000
   43    48    58    70.00000  124.00000
   43    50    51    37.50000  110.70000
   43    50    52    37.50000  110.70000
   43    50    53    37.50000  110.70000
   43    54    55    37.50000  110.70000
   43    54    56    37.50000  110.70000
   43    54    57    37.50000  110.70000
   48    58    59    35.00000  120.00000
   48    58    60    65.00000  118.96000
   58    48    49    35.00000  120.00000
   58    60    61    80.00000  123.72100
   58    60    62    65.00000  118.65900
   60    58    59    40.00000  117.72500
   60    62    63    65.00000  118.96000
   60    62    65    65.00000  116.34900
   62    60    61    80.00000  123.72100
   62    63    64    35.00000  120.00000
   62    63    69    70.00000  123.01800
   62    65    66    35.00000  109.50000
   62    65    67    35.00000  109.50000
   62    65    68    35.00000  109.50000
   63    69    70    70.00000  123.01800
   63    69    81    70.00000  124.00000
   69    63    64    35.00000  120.00000
   69    70    71    35.00000  120.00000
   69    70    72    70.00000  124.00000
   69    81    74    70.00000  112.02700
   69    81    82    70.00000  109.06800
   69    81    42    85.00000  110.90400
   70    72    73    35.00000  109.50000
   70    72    74    70.00000  112.02700
   70    72    77    70.00000  112.02700
   72    70    71    35.00000  117.00000
   72    74    75    37.50000  110.70000
   72    74    76    37.50000  110.70000
   72    74    81    58.35000  112.70000
   72    77    78    37.50000  110.70000
   72    77    79    37.50000  110.70000
   72    77    80    37.50000  110.70000
   74    72    73    37.50000  110.70000
   74    81    82    63.00000  111.10000
   74    81    42    50.00000  109.50000
   76    74    75    33.00000  107.80000
   81    69    70    70.00000  124.00000
   81    74    75    37.50000  110.70000
   81    74    76    37.50000  110.70000
   81    82    83    80.00000  120.40000
   81    82    40    70.00000  116.00000
   82    40    41    35.00000  109.50000
   82    40    44    63.00000  111.10000
   40    33    37    58.35000  112.70000
   40    82    83    80.00000  120.40000
   40    44    45    37.50000  110.70000
   40    44    46    37.50000  110.70000
   40    44    47    37.50000  110.70000
   44    40    41    37.50000  110.70000
   46    44    45    33.00000  107.80000
   47    44    45    33.00000  107.80000
   47    44    46    33.00000  107.80000
   42    33    37    50.00000  109.50000
   42    33    40    50.00000  109.50000
   42    81    82    90.00000  108.74100
   77    72    73    37.50000  110.70000
   77    72    74    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   65    62    63    70.00000  124.00000
   67    65    66    33.00000  107.80000
   68    65    66    33.00000  107.80000
   68    65    67    33.00000  107.80000
   50    43    48    70.00000  112.02700
   52    50    51    33.00000  107.80000
   53    50    51    33.00000  107.80000
   53    50    52    33.00000  107.80000
   54    43    48    70.00000  112.02700
   54    43    50    58.35000  112.70000
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   24    29    33    42   0.13850  1.0 1.0
   24    29    33    42  -1.34450 -1.0 2.0
   24    29    33    42   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    37    38   0.15000  1.0 3.0
   29    33    37    39   0.15000  1.0 3.0
   29    33    37    43   0.44750  1.0 1.0
   29    33    37    43  -0.17800 -1.0 2.0
   29    33    37    43   0.20200  1.0 3.0
   29    33    40    82   0.56750  1.0 1.0
   29    33    40    82  -0.07550 -1.0 2.0
   29    33    40    82   0.20000  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.44750  1.0 1.0
   29    33    40    44  -0.17800 -1.0 2.0
   29    33    40    44   0.20200  1.0 3.0
   29    33    42    81   0.14700  1.0 1.0
   29    33    42    81  -1.16150 -1.0 2.0
   29    33    42    81   0.48700  1.0 3.0
   33    37    43    48   0.34400  1.0 1.0
   33    37    43    48   0.09450 -1.0 2.0
   33    37    43    48   0.11100  1.0 3.0
   33    37    43    50   0.56750  1.0 1.0
   33    37    43    50  -0.07550 -1.0 2.0
   33    37    43    50   0.20000  1.0 3.0
   33    37    43    54   0.56750  1.0 1.0
   33    37    43    54  -0.07550 -1.0 2.0
   33    37    43    54   0.20000  1.0 3.0
   33    40    44    45   0.15000  1.0 3.0
   33    40    44    46   0.15000  1.0 3.0
   33    40    44    47   0.15000  1.0 3.0
   37    33    40    82  -0.95700  1.0 1.0
   37    33    40    82  -0.18200 -1.0 2.0
   37    33    40    82   0.29450  1.0 3.0
   37    33    40    41   0.15000  1.0 3.0
   37    33    40    44   0.56750  1.0 1.0
   37    33    40    44  -0.07550 -1.0 2.0
   37    33    40    44   0.20000  1.0 3.0
   37    33    42    81   0.06250  1.0 1.0
   37    33    42    81  -0.01100 -1.0 2.0
   37    33    42    81   0.28050  1.0 3.0
   37    43    48    49   0.00000  1.0 1.0
   37    43    48    58   0.09850  1.0 1.0
   37    43    48    58   0.15250 -1.0 2.0
   37    43    48    58  -0.50650  1.0 3.0
   37    43    50    51   0.15000  1.0 3.0
   37    43    50    52   0.15000  1.0 3.0
   37    43    50    53   0.15000  1.0 3.0
   37    43    54    55   0.15000  1.0 3.0
   37    43    54    56   0.15000  1.0 3.0
   37    43    54    57   0.15000  1.0 3.0
   38    37    43    48   0.15000  1.0 3.0
   38    37    43    50   0.15000  1.0 3.0
   38    37    43    54   0.15000  1.0 3.0
   39    37    43    48   0.15000  1.0 3.0
   39    37    43    50   0.15000  1.0 3.0
   39    37    43    54   0.15000  1.0 3.0
   43    48    58    59   7.00000 -1.0 2.0
   43    48    58    60   7.00000 -1.0 2.0
   48    43    50    51   0.15000  1.0 3.0
   48    43    50    52   0.15000  1.0 3.0
   48    43    50    53   0.15000  1.0 3.0
   48    43    54    55   0.15000  1.0 3.0
   48    43    54    56   0.15000  1.0 3.0
   48    43    54    57   0.15000  1.0 3.0
   48    58    60    61   1.00000 -1.0 2.0
   48    58    60    62  -1.18350  1.0 1.0
   48    58    60    62   1.45950 -1.0 2.0
   49    48    58    59   7.00000 -1.0 2.0
   49    48    58    60   7.00000 -1.0 2.0
   58    60    62    63  -1.18350  1.0 1.0
   58    60    62    63   1.45950 -1.0 2.0
   58    60    62    65   1.50000 -1.0 2.0
   59    58    60    61   0.00000  1.0 1.0
   59    58    60    62   0.93700 -1.0 2.0
   60    62    63    64   7.00000 -1.0 2.0
   60    62    63    69   7.00000 -1.0 2.0
   60    62    65    66   0.15000  1.0 3.0
   60    62    65    67   0.15000  1.0 3.0
   60    62    65    68   0.15000  1.0 3.0
   61    60    62    63   1.00000 -1.0 2.0
   61    60    62    65  -0.64400  1.0 1.0
   61    60    62    65   0.26850 -1.0 2.0
   62    63    69    70   0.28850  1.0 1.0
   62    63    69    70   2.61350 -1.0 2.0
   62    63    69    70   0.78400  1.0 3.0
   62    63    69    81  -0.18600  1.0 3.0
   63    62    65    66   0.00000  1.0 1.0
   63    62    65    67   0.00000  1.0 1.0
   63    62    65    68   0.00000  1.0 1.0
   63    69    70    71   7.00000 -1.0 2.0
   63    69    70    72   7.00000 -1.0 2.0
   63    69    81    74   0.98200  1.0 1.0
   63    69    81    74  -0.11900 -1.0 2.0
   63    69    81    74   0.24250  1.0 3.0
   63    69    81    82  -0.51250  1.0 1.0
   63    69    81    82  -0.88800 -1.0 2.0
   63    69    81    82   0.08850  1.0 3.0
   63    69    81    42   0.39000  1.0 1.0
   63    69    81    42  -0.05800 -1.0 2.0
   63    69    81    42  -0.55150  1.0 3.0
   64    63    69    70  -0.18600  1.0 3.0
   64    63    69    81   0.00000  1.0 1.0
   69    70    72    73   0.00000  1.0 1.0
   69    70   -72    74   0.09850  1.0 1.0
   69    70   -72    74   0.15250 -1.0 2.0
   69    70   -72    74  -0.50650  1.0 3.0
   69    70    72    77   0.09850  1.0 1.0
   69    70    72    77   0.15250 -1.0 2.0
   69    70    72    77  -0.50650  1.0 3.0
   69    81    82    83   0.30150 -1.0 2.0
   69    81    82    40   0.65300  1.0 1.0
   69    81    82    40  -0.03850 -1.0 2.0
   69    81    82    40   0.33900  1.0 3.0
   69    81    42    33  -0.77900  1.0 1.0
   69    81    42    33  -0.36900 -1.0 2.0
   69    81    42    33   0.40400  1.0 3.0
   70    69   -81    74   0.09850  1.0 1.0
   70    69   -81    74   0.15250 -1.0 2.0
   70    69   -81    74  -0.50650  1.0 3.0
   70    69    81    82  -0.51250  1.0 1.0
   70    69    81    82  -0.88800 -1.0 2.0
   70    69    81    82   0.08850  1.0 3.0
   70    69    81    42   0.39000  1.0 1.0
   70    69    81    42  -0.05800 -1.0 2.0
   70    69    81    42  -0.55150  1.0 3.0
   70    72    74    75   0.15000  1.0 3.0
   70    72    74    76   0.15000  1.0 3.0
   70    72   -74    81   0.34400  1.0 1.0
   70    72   -74    81   0.09450 -1.0 2.0
   70    72   -74    81   0.11100  1.0 3.0
   70    72    77    78   0.15000  1.0 3.0
   70    72    77    79   0.15000  1.0 3.0
   70    72    77    80   0.15000  1.0 3.0
   71    70    72    73   0.33100  1.0 3.0
   71    70    72    74   0.00000  1.0 1.0
   71    70    72    77   0.00000  1.0 1.0
   72    74   -81    69   0.34400  1.0 1.0
   72    74   -81    69   0.09450 -1.0 2.0
   72    74   -81    69   0.11100  1.0 3.0
   72    74    81    82  -0.95700  1.0 1.0
   72    74    81    82  -0.18200 -1.0 2.0
   72    74    81    82   0.29450  1.0 3.0
   72    74    81    42   0.62750  1.0 1.0
   72    74    81    42  -0.30950 -1.0 2.0
   72    74    81    42   0.27300  1.0 3.0
   73    72    74    75   0.15000  1.0 3.0
   73    72    74    76   0.15000  1.0 3.0
   73    72    74    81   0.15000  1.0 3.0
   73    72    77    78   0.15000  1.0 3.0
   73    72    77    79   0.15000  1.0 3.0
   73    72    77    80   0.15000  1.0 3.0
   74    72    77    78   0.15000  1.0 3.0
   74    72    77    79   0.15000  1.0 3.0
   74    72    77    80   0.15000  1.0 3.0
   74    81    82    83   0.30150 -1.0 2.0
   74    81    82    40   0.60050  1.0 1.0
   74    81    82    40   0.05600 -1.0 2.0
   74    81    82    40   0.26150  1.0 3.0
   74    81    42    33   0.06250  1.0 1.0
   74    81    42    33  -0.01100 -1.0 2.0
   74    81    42    33   0.28050  1.0 3.0
   75    74    81    69   0.15000  1.0 3.0
   75    74    81    82  -0.11250  1.0 3.0
   75    74    81    42   0.23400  1.0 3.0
   76    74    81    69   0.15000  1.0 3.0
   76    74    81    82  -0.11250  1.0 3.0
   76    74    81    42   0.23400  1.0 3.0
   81    69    70    71   7.00000 -1.0 2.0
   81    69   -70    72   7.00000 -1.0 2.0
   81    82   -40    33   0.60050  1.0 1.0
   81    82   -40    33   0.05600 -1.0 2.0
   81    82   -40    33   0.26150  1.0 3.0
   81    82    40    41   0.00000  1.0 1.0
   81    82    40    44   0.60050  1.0 1.0
   81    82    40    44   0.05600 -1.0 2.0
   81    82    40    44   0.26150  1.0 3.0
   82    81   -42    33  -1.11000  1.0 1.0
   82    81   -42    33   0.50250 -1.0 2.0
   82    81   -42    33   0.47450  1.0 3.0
   82    40    44    45  -0.11250  1.0 3.0
   82    40    44    46  -0.11250  1.0 3.0
   82    40    44    47  -0.11250  1.0 3.0
   83    82    40    33   0.30150 -1.0 2.0
   83    82    40    41   0.00000  1.0 1.0
   83    82    40    44   0.30150 -1.0 2.0
   40    33    37    38   0.15000  1.0 3.0
   40    33    37    39   0.15000  1.0 3.0
   40    33    37    43   0.56750  1.0 1.0
   40    33    37    43  -0.07550 -1.0 2.0
   40    33    37    43   0.20000  1.0 3.0
   40    33   -42    81   0.06250  1.0 1.0
   40    33   -42    81  -0.01100 -1.0 2.0
   40    33   -42    81   0.28050  1.0 3.0
   41    40    44    45   0.15000  1.0 3.0
   41    40    44    46   0.15000  1.0 3.0
   41    40    44    47   0.15000  1.0 3.0
   42    33    37    38   0.23400  1.0 3.0
   42    33    37    39   0.23400  1.0 3.0
   42    33    37    43   0.62750  1.0 1.0
   42    33    37    43  -0.30950 -1.0 2.0
   42    33    37    43   0.27300  1.0 3.0
   42    33   -40    82  -0.09450  1.0 1.0
   42    33   -40    82  -1.12950 -1.0 2.0
   42    33   -40    82   0.54000  1.0 3.0
   42    33    40    41   0.23400  1.0 3.0
   42    33    40    44   0.62750  1.0 1.0
   42    33    40    44  -0.30950 -1.0 2.0
   42    33    40    44   0.27300  1.0 3.0
   42    81    82    83   0.30150 -1.0 2.0
   42    81   -82    40   0.55300  1.0 1.0
   42    81   -82    40   1.25850 -1.0 2.0
   42    81   -82    40  -0.23600  1.0 3.0
   77    72    74    75   0.15000  1.0 3.0
   77    72    74    76   0.15000  1.0 3.0
   77    72    74    81   0.56750  1.0 1.0
   77    72    74    81  -0.07550 -1.0 2.0
   77    72    74    81   0.20000  1.0 3.0
   65    62    63    64   7.00000 -1.0 2.0
   65    62    63    69   7.00000 -1.0 2.0
   50    43    48    49   0.00000  1.0 1.0
   50    43    48    58   0.09850  1.0 1.0
   50    43    48    58   0.15250 -1.0 2.0
   50    43    48    58  -0.50650  1.0 3.0
   50    43    54    55   0.15000  1.0 3.0
   50    43    54    56   0.15000  1.0 3.0
   50    43    54    57   0.15000  1.0 3.0
   54    43    48    49   0.00000  1.0 1.0
   54    43    48    58   0.09850  1.0 1.0
   54    43    48    58   0.15250 -1.0 2.0
   54    43    48    58  -0.50650  1.0 3.0
   54    43    50    51   0.15000  1.0 3.0
   54    43    50    52   0.15000  1.0 3.0
   54    43    50    53   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
   43    49    48    58   1.10000 -1.0 2.0
   60    59    58    48   1.10000 -1.0 2.0
   58    62    60    61  10.50000 -1.0 2.0
   60    65    62    63   1.10000 -1.0 2.0
   69    64    63    62   1.10000 -1.0 2.0
   63    81    69    70   1.10000 -1.0 2.0
   72    71    70    69   1.10000 -1.0 2.0
   81    40    82    83  10.50000 -1.0 2.0
END
