* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    152    237     446
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02112    33.71698   149.09508
    3     1 S   H    _H1_     3     1.02130    85.34552   -76.36955
    4     1 S   H    _H2_     4     1.02052    94.79492    32.05266
    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     1.08641   109.88695   179.08657
   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   _C17    36     1.82535    97.98264  -178.15157
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   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   CO4  _C11    37     1.51326   107.74624   -60.04540
   38    37 S   O    _O22    38     1.22785   123.22505    91.24327
   39    33 S   OH   _O26    82     1.42484   110.94748    54.47750
   40    39 S   HO   _H49    83     0.97017   106.58309   -56.19519
   41    37 S   CA   _C4_    39     1.47062   116.58612   -86.48122
   42    41 S   CA   _C5_    40     1.41206   118.85148   -22.83455
   43    42 S   CA   _C9_    41     1.41388   117.04374   177.50503
   44    42 S   CMA  _C10    69     1.51977   122.34799    -4.57667
   45    44 S   OM   _O21    70     1.26982   118.89817  -162.81838
   46    43 S   CA   _C8_    42     1.38557   119.58426     1.10110
   47    43 S   OH   _O24    67     1.36440   123.71705  -177.00252
   48    47 S   HO   _H47    68     0.96970   110.07705    -0.02798
   49    33 S   CM   _C12    71     1.51503   110.39202   176.89726
   50    46 S   CA   _C6_    43     1.38382   122.32248    -0.88911
   51    49 S   CT   _C23    72     1.52477   113.75300   -83.77836
   52    51 S   HC   _H46    73     1.08797   106.52330     0.40734
   53    41 S   CA   _C7_    44     1.40584   118.41124   155.57799
   54    50 S   CT   _C16    49     1.49528   109.62783  -177.08503
   55    51 S   CT   _C20    74     1.51603   109.28716   118.88412
   56    55 S   HC   _H38    75     1.09563   112.05018    63.54896
   57    55 S   HC   _H39    76     1.09614   111.56743   -57.51921
   58    55 S   HC   _H40    77     1.09554   109.71402  -176.67981
   59    51 S   CT   _C21    78     1.51715   109.81802  -117.95793
   60    59 S   HC   _H41    79     1.09547   111.51404   -63.47000
   61    59 S   HC   _H42    80     1.09605   112.02151   175.50451
   62    59 S   HC   _H43    81     1.09495   109.64007    55.81081
   63    53 S   CT   _C18    45     1.49312   122.56222     1.56348
   64    63 S   HC   _H32    46     1.09636   110.29009    89.99678
   65    63 S   HC   _H33    47     1.09691   111.22809  -149.53209
   66    63 S   HC   _H34    48     1.09754   111.19306   -30.46610
   67    54 S   CO   _C15    50     1.55431    97.55053   -16.67970
   68    67 S   HC   _H31    51     1.12777   109.47807   -90.19860
   69    54 S   CT   _C19    55     1.53573   109.80337   102.48165
   70    69 S   HC   _H35    56     1.08698   109.56301  -179.98022
   71    69 S   HC   _H36    57     1.08766   109.55459    60.00885
   72    69 S   HC   _H37    58     1.08725   109.55157   -59.95608
   73    54 S   CT   _C22    59     1.53041   113.92903  -133.84871
   74    73 S   HC   _H44    60     1.09180   108.27141    39.99665
   75    73 S   HC   _H45    61     1.09012   108.52126   -76.70218
   76    46 S   OS   _O23    52     1.37296   124.06058  -179.98022
   77    67 S   OH   _O25    53     1.42010   114.13857   150.75301
   78    77 S   HO   _H48    54     0.96830   106.39290   179.97202
   79    73 S   CM   _C14    62     1.49204   110.80622   163.00786
   80    79 S   HC   _H30    63     1.08704   117.67964    60.35428
   81    79 S   CM   _C13    64     1.33843   123.72192  -120.94401
   82    81 S   HC   _H28    65     1.08393   121.59193   179.98022
   83    81 S   HC   _H29    66     1.08445   120.37836    -0.00000
  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   9   5   4   3
  14   2   1   1  12   5   5   1  14  12  11   9   2  12   3   1
  10  18   9   8   9  16   7   3   2   1   3   2   1   1   3   2
   1   1  12   5   9   3   2   1   9   4   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    49    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    44    49    51    39    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    42    53    44    45    49    51    52    55    59    39    40  
   35    36  
   36  
    0  
   38    41    42    43    50    53    63    44    49    51    39    40  
   41    42    53    49    39  
   40    41    44    49    51  
   49  
   42    43    46    50    53    63    64    65    66    54    47    44    45    49  
   43    46    50    53    63    76    47    48    44    45    49    51  
   46    50    53    54    67    76    47    48    44    45    49  
   45    49    51    52    55    59    46    47    53  
   49    51  
   50    53    63    54    67    68    76    77    69    73    47    48  
   48    50    76  
    0  
   51    52    55    56    57    58    59    60    61    62  
   53    63    64    65    66    54    67    68    76    77    69    70    71    72    73    74    75    79  
   52    55    56    57    58    59    60    61    62  
   55    56    57    58    59    60    61    62  
   63    64    65    66    54    67    76    69    73  
   67    68    76    77    78    69    70    71    72    73    74    75    79    80    81    63  
   56    57    58    59    60    61    62  
   57    58    59  
   58    59  
   59  
   60    61    62  
   61    62  
   62  
    0  
   64    65    66  
   65    66  
   66  
    0  
   68    76    77    78    69    70    71    72    73    74    75    79  
   76    77    78    69    73  
   70    71    72    73    74    75    79    76    77  
   71    72    73  
   72    73  
   73  
   74    75    79    80    81    82    83    76    77  
   75    79    80    81  
   79    80    81  
   77    78  
   78  
    0  
   80    81    82    83  
   81    82    83  
   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  -0.335000   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   0.432500   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   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   40   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   41   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   43   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   44   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   45   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   46   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   47   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   49   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   50   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   51   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   54   3.5000   0.0660   0.115000   1.9750   1.7500   0.005000000  -0.741685710
   55   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660  -0.065000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.264700   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.1200   0.1700  -0.582700   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   79   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   80   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   81   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   82   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.522
   33    49   317.000  1.510
   33    39   320.000  1.410
   37    38   570.000  1.229
   37    41   310.000  1.470
   41    42   469.000  1.400
   41    53   469.000  1.400
   42    43   469.000  1.400
   42    44   320.000  1.460
   43    46   469.000  1.400
   43    47   450.000  1.364
   46    50   469.000  1.400
   46    76   450.000  1.364
   50    53   469.000  1.400
   50    54   317.000  1.510
   53    63   317.000  1.510
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    66   340.000  1.090
   54    67   250.000  1.527
   54    69   268.000  1.529
   54    73   268.000  1.529
   67    68   340.000  1.090
   67    76   320.000  1.380
   67    77   380.000  1.407
   77    78   553.000  0.945
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    72   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    79   317.000  1.510
   79    80   340.000  1.080
   79    81   549.000  1.340
   81    82   340.000  1.080
   81    83   340.000  1.080
   47    48   553.000  0.945
   44    45   745.000  1.250
   44    49   465.000  1.376
   49    51   317.000  1.510
   51    52   340.000  1.090
   51    55   268.000  1.529
   51    59   268.000  1.529
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   340.000  1.090
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   340.000  1.090
   39    40   553.000  0.945
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  110.18000
   29    33    49    75.00000  112.20000
   29    33    39    85.00000  114.68000
   33    37    38    80.00000  120.40000
   33    37    41    65.00000  115.47100
   33    49    44    70.00000  124.00000
   33    49    51    65.00000  117.92700
   33    39    40    55.00000  108.50000
   37    41    42    60.00000  119.52600
   37    41    53    60.00000  119.52600
   41    37    38    75.00000  123.78400
   41    42    43    63.00000  120.00000
   41    42    44    60.00000  120.93500
   41    53    50    63.00000  120.00000
   41    53    63    70.00000  120.00000
   42    43    46    63.00000  120.00000
   42    43    47    70.00000  120.00000
   42    44    45    85.00000  114.86500
   42    44    49    60.00000  123.20500
   43    46    50    63.00000  120.00000
   43    46    76    70.00000  120.00000
   43    47    48    35.00000  113.00000
   46    50    53    63.00000  120.00000
   46    50    54    70.00000  120.00000
   46    76    67   100.00000  112.36700
   50    53    63    70.00000  120.00000
   50    54    67    70.00000  112.17500
   50    54    69    70.00000  112.17500
   50    54    73    70.00000  112.17500
   53    41    42    63.00000  120.00000
   53    63    64    35.00000  109.50000
   53    63    65    35.00000  109.50000
   53    63    66    35.00000  109.50000
   65    63    64    33.00000  107.80000
   66    63    64    33.00000  107.80000
   66    63    65    33.00000  107.80000
   54    50    53    70.00000  120.00000
   54    67    68    45.00000  112.01100
   54    67    76    90.00000  108.56700
   54    67    77    90.00000  110.19100
   54    69    70    37.50000  110.70000
   54    69    71    37.50000  110.70000
   54    69    72    37.50000  110.70000
   54    73    74    37.50000  110.70000
   54    73    75    37.50000  110.70000
   54    73    79    70.00000  112.02700
   67    77    78    70.00000  107.92000
   76    46    50    70.00000  120.00000
   76    67    68    35.00000  109.50000
   77    67    68    60.00000  108.02500
   77    67    76   110.00000  112.08000
   69    54    67    75.00000  109.43000
   71    69    70    33.00000  107.80000
   72    69    70    33.00000  107.80000
   72    69    71    33.00000  107.80000
   73    54    67    75.00000  109.43000
   73    54    69    58.35000  112.70000
   73    79    80    35.00000  117.00000
   73    79    81    70.00000  124.00000
   75    73    74    33.00000  107.80000
   79    73    74    35.00000  109.50000
   79    73    75    35.00000  109.50000
   79    81    82    35.00000  120.00000
   79    81    83    35.00000  120.00000
   81    79    80    35.00000  120.00000
   83    81    82    35.00000  117.00000
   47    43    46    70.00000  120.00000
   44    42    43    60.00000  120.93500
   44    49    51    70.00000  124.00000
   49    33    37    70.00000  109.06800
   49    44    45    65.00000  137.10300
   49    51    52    35.00000  109.50000
   49    51    55    70.00000  112.02700
   49    51    59    70.00000  112.02700
   51    55    56    37.50000  110.70000
   51    55    57    37.50000  110.70000
   51    55    58    37.50000  110.70000
   51    59    60    37.50000  110.70000
   51    59    61    37.50000  110.70000
   51    59    62    37.50000  110.70000
   55    51    52    37.50000  110.70000
   57    55    56    33.00000  107.80000
   58    55    56    33.00000  107.80000
   58    55    57    33.00000  107.80000
   59    51    52    37.50000  110.70000
   59    51    55    58.35000  112.70000
   61    59    60    33.00000  107.80000
   62    59    60    33.00000  107.80000
   62    59    61    33.00000  107.80000
   39    33    37    90.00000  109.61100
   39    33    49    90.00000  110.39200
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    49  -0.62250  1.0 1.0
   24    29    33    49  -0.38450 -1.0 2.0
   24    29    33    49   0.81900  1.0 3.0
   24    29    33    39   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   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   0.30150 -1.0 2.0
   29    33    37    41   0.65300  1.0 1.0
   29    33    37    41  -0.03850 -1.0 2.0
   29    33    37    41   0.33900  1.0 3.0
   29    33    49    44   0.42700  1.0 1.0
   29    33    49    44  -0.70350 -1.0 2.0
   29    33    49    44  -0.43150  1.0 3.0
   29    33    49    51   0.30250  1.0 1.0
   29    33    49    51  -0.14950 -1.0 2.0
   29    33    49    51   0.36900  1.0 3.0
   29    33    39    40   0.35600  1.0 1.0
   29    33    39    40  -0.10750 -1.0 2.0
   29    33    39    40  -0.54400  1.0 3.0
   33    37    41    42   2.26350  1.0 1.0
   33    37    41    42   0.76750 -1.0 2.0
   33    37    41    42   0.22500  1.0 3.0
   33    37    41    53   2.26350  1.0 1.0
   33    37    41    53   0.76750 -1.0 2.0
   33    37    41    53   0.22500  1.0 3.0
   33    49    51    52   0.34800  1.0 3.0
   33    49    51    55   0.46850  1.0 1.0
   33    49    51    55   0.08550 -1.0 2.0
   33    49    51    55   0.09800  1.0 3.0
   33    49    51    59   0.46850  1.0 1.0
   33    49    51    59   0.08550 -1.0 2.0
   33    49    51    59   0.09800  1.0 3.0
   37    33    49    44  -0.51250  1.0 1.0
   37    33    49    44  -0.88800 -1.0 2.0
   37    33    49    44   0.08850  1.0 3.0
   37    33    49    51   0.17250  1.0 1.0
   37    33    49    51  -0.04100 -1.0 2.0
   37    33    49    51  -0.33850  1.0 3.0
   37    33    39    40   0.91850  1.0 1.0
   37    33    39    40   0.57950  1.0 3.0
   37    41    42    43   3.62500 -1.0 2.0
   37    41   -42    44   3.62500 -1.0 2.0
   37    41    53    50   3.62500 -1.0 2.0
   37    41    53    63   3.62500 -1.0 2.0
   38    37    41    42   1.05000 -1.0 2.0
   38    37    41    53   1.05000 -1.0 2.0
   41    42    43    46   3.62500 -1.0 2.0
   41    42    43    47   3.62500 -1.0 2.0
   41    42    44    45  -0.01750  1.0 1.0
   41    42    44    45  -0.32000 -1.0 2.0
   41    42    44    45   0.00600  1.0 3.0
   41    42    44    49   0.15800  1.0 1.0
   41    42    44    49   1.85350 -1.0 2.0
   41    42    44    49  -0.48700  1.0 3.0
   41    53    63    64   0.00000  1.0 1.0
   41    53    63    65   0.00000  1.0 1.0
   41    53    63    66   0.00000  1.0 1.0
   42    41    53    50   3.62500 -1.0 2.0
   42    41    53    63   3.62500 -1.0 2.0
   42    43   -46    50   3.62500 -1.0 2.0
   42    43    46    76   3.62500 -1.0 2.0
   42    43    47    48   0.84100 -1.0 2.0
   42    44   -49    33   7.00000 -1.0 2.0
   42    44    49    51   7.00000 -1.0 2.0
   43    42    44    45  -0.01750  1.0 1.0
   43    42    44    45  -0.32000 -1.0 2.0
   43    42    44    45   0.00600  1.0 3.0
   43    42    44    49   0.15800  1.0 1.0
   43    42    44    49   1.85350 -1.0 2.0
   43    42    44    49  -0.48700  1.0 3.0
   43    46    50    53   3.62500 -1.0 2.0
   43    46    50    54   3.62500 -1.0 2.0
   43    46    76    67   1.63200 -1.0 2.0
   46    43    47    48   0.84100 -1.0 2.0
   46    50   -53    41   3.62500 -1.0 2.0
   46    50    53    63   3.62500 -1.0 2.0
   46    50   -54    67   0.04150 -1.0 2.0
   46    50    54    69   0.04150 -1.0 2.0
   46    50    54    73   0.04150 -1.0 2.0
   50    46   -76    67   1.63200 -1.0 2.0
   50    53    63    64   0.00000  1.0 1.0
   50    53    63    65   0.00000  1.0 1.0
   50    53    63    66   0.00000  1.0 1.0
   50    54    67    68   0.43200  1.0 3.0
   50    54   -67    76  -0.64350  1.0 1.0
   50    54   -67    76  -0.04200 -1.0 2.0
   50    54   -67    76   0.19800  1.0 3.0
   50    54    67    77   1.13150  1.0 1.0
   50    54    67    77  -1.01400 -1.0 2.0
   50    54    69    70   0.43200  1.0 3.0
   50    54    69    71   0.43200  1.0 3.0
   50    54    69    72   0.43200  1.0 3.0
   50    54    73    74   0.43200  1.0 3.0
   50    54    73    75   0.43200  1.0 3.0
   50    54    73    79   0.21200  1.0 1.0
   50    54    73    79   0.16900 -1.0 2.0
   50    54    73    79  -1.15100  1.0 3.0
   53    41   -42    43   3.62500 -1.0 2.0
   53    41    42    44   3.62500 -1.0 2.0
   53    50    54    67   0.04150 -1.0 2.0
   53    50    54    69   0.04150 -1.0 2.0
   53    50    54    73   0.04150 -1.0 2.0
   54    50    53    41   3.62500 -1.0 2.0
   54    50    53    63   3.62500 -1.0 2.0
   54    67   -76    46  -0.32850  1.0 1.0
   54    67   -76    46  -0.35800 -1.0 2.0
   54    67   -76    46   0.33950  1.0 3.0
   54    67    77    78  -0.11600  1.0 1.0
   54    67    77    78  -0.09450 -1.0 2.0
   54    67    77    78   0.21250  1.0 3.0
   54    73    79    80   0.00000  1.0 1.0
   54    73    79    81   0.09850  1.0 1.0
   54    73    79    81   0.15250 -1.0 2.0
   54    73    79    81  -0.50650  1.0 3.0
   67    54    69    70   0.15000  1.0 3.0
   67    54    69    71   0.15000  1.0 3.0
   67    54    69    72   0.15000  1.0 3.0
   67    54    73    74   0.15000  1.0 3.0
   67    54    73    75   0.15000  1.0 3.0
   67    54    73    79   0.34400  1.0 1.0
   67    54    73    79   0.09450 -1.0 2.0
   67    54    73    79   0.11100  1.0 3.0
   68    67    76    46   0.08050  1.0 3.0
   68    67    77    78   0.19450  1.0 3.0
   76    46    50    53   3.62500 -1.0 2.0
   76    46   -50    54   3.62500 -1.0 2.0
   76    67    77    78  -0.50000  1.0 1.0
   76    67    77    78  -0.73950 -1.0 2.0
   76    67    77    78   0.17150  1.0 3.0
   77    67    76    46  -0.25600  1.0 1.0
   77    67    76    46  -0.40050 -1.0 2.0
   77    67    76    46   0.34700  1.0 3.0
   69    54    67    68   0.15000  1.0 3.0
   69    54    67    76   0.62750  1.0 1.0
   69    54    67    76  -0.30950 -1.0 2.0
   69    54    67    76   0.27300  1.0 3.0
   69    54    67    77   0.86500  1.0 1.0
   69    54    67    77  -0.17500 -1.0 2.0
   69    54    67    77   0.20800  1.0 3.0
   69    54    73    74   0.15000  1.0 3.0
   69    54    73    75   0.15000  1.0 3.0
   69    54    73    79   0.34400  1.0 1.0
   69    54    73    79   0.09450 -1.0 2.0
   69    54    73    79   0.11100  1.0 3.0
   73    54    67    68   0.15000  1.0 3.0
   73    54    67    76   0.62750  1.0 1.0
   73    54    67    76  -0.30950 -1.0 2.0
   73    54    67    76   0.27300  1.0 3.0
   73    54    67    77   0.86500  1.0 1.0
   73    54    67    77  -0.17500 -1.0 2.0
   73    54    67    77   0.20800  1.0 3.0
   73    54    69    70   0.15000  1.0 3.0
   73    54    69    71   0.15000  1.0 3.0
   73    54    69    72   0.15000  1.0 3.0
   73    79    81    82   7.00000 -1.0 2.0
   73    79    81    83   7.00000 -1.0 2.0
   74    73    79    80   0.33100  1.0 3.0
   74    73    79    81   0.00000  1.0 1.0
   75    73    79    80   0.33100  1.0 3.0
   75    73    79    81   0.00000  1.0 1.0
   80    79    81    82   7.00000 -1.0 2.0
   80    79    81    83   7.00000 -1.0 2.0
   47    43    46    50   3.62500 -1.0 2.0
   47    43    46    76   3.62500 -1.0 2.0
   44    42    43    46   3.62500 -1.0 2.0
   44    42    43    47   3.62500 -1.0 2.0
   44    49    51    52   0.00000  1.0 1.0
   44    49    51    55   0.09850  1.0 1.0
   44    49    51    55   0.15250 -1.0 2.0
   44    49    51    55  -0.50650  1.0 3.0
   44    49    51    59   0.09850  1.0 1.0
   44    49    51    59   0.15250 -1.0 2.0
   44    49    51    59  -0.50650  1.0 3.0
   45    44    49    33   7.00000 -1.0 2.0
   45    44    49    51   7.00000 -1.0 2.0
   49    33    37    38   0.30150 -1.0 2.0
   49    33   -37    41   0.65300  1.0 1.0
   49    33   -37    41  -0.03850 -1.0 2.0
   49    33   -37    41   0.33900  1.0 3.0
   49    33    39    40  -0.07800  1.0 1.0
   49    33    39    40  -0.21500 -1.0 2.0
   49    33    39    40  -0.03150  1.0 3.0
   49    51    55    56   0.15000  1.0 3.0
   49    51    55    57   0.15000  1.0 3.0
   49    51    55    58   0.15000  1.0 3.0
   49    51    59    60   0.15000  1.0 3.0
   49    51    59    61   0.15000  1.0 3.0
   49    51    59    62   0.15000  1.0 3.0
   52    51    55    56   0.15000  1.0 3.0
   52    51    55    57   0.15000  1.0 3.0
   52    51    55    58   0.15000  1.0 3.0
   52    51    59    60   0.15000  1.0 3.0
   52    51    59    61   0.15000  1.0 3.0
   52    51    59    62   0.15000  1.0 3.0
   55    51    59    60   0.15000  1.0 3.0
   55    51    59    61   0.15000  1.0 3.0
   55    51    59    62   0.15000  1.0 3.0
   59    51    55    56   0.15000  1.0 3.0
   59    51    55    57   0.15000  1.0 3.0
   59    51    55    58   0.15000  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    41   0.65300  1.0 1.0
   39    33    37    41  -0.03850 -1.0 2.0
   39    33    37    41   0.33900  1.0 3.0
   39    33    49    44   0.67800  1.0 1.0
   39    33    49    44   0.47050 -1.0 2.0
   39    33    49    44  -0.62500  1.0 3.0
   39    33    49    51   0.18000  1.0 1.0
   39    33    49    51   0.16450 -1.0 2.0
   39    33    49    51   0.04450  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
   36    30    34    35  10.50000 -1.0 2.0
   33    41    37    38  10.50000 -1.0 2.0
   42    53    41    37   4.00000 -1.0 2.0
   43    44    42    41   4.00000 -1.0 2.0
   46    47    43    42   4.00000 -1.0 2.0
   50    76    46    43   4.00000 -1.0 2.0
   53    54    50    46   4.00000 -1.0 2.0
   50    63    53    41   4.00000 -1.0 2.0
   73    80    79    81  15.00000 -1.0 2.0
   82    83    81    79  15.00000 -1.0 2.0
   42    45    44    49   1.10000 -1.0 2.0
   33    51    49    44   1.10000 -1.0 2.0
END
