* LIGAND DATABASE FILE (OPLS2005)
*
001      85    86    159    249     474
    1     0 S   NP   _N1_     1    28.70111    93.89000   -20.80213
    2     1 S   H    _HN1     2     1.02121    66.85699  -101.04440
    3     1 S   H    _H1_     3     1.02026   105.03957     3.16824
    4     1 S   H    _H2_     4     1.02096    45.91504   104.88998
    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   167.74439
   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    57.98761
   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     8.59075
   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   105.32504
   25    24 S   HC   HB21    33     1.08610   110.54789    58.81774
   26    24 S   HC   HB22    34     1.08612   109.94660   179.13182
   27    22 S   N    _N3_    24     1.34263   118.97449    10.45205
   28    27 S   H    _HN3    25     1.03492   120.05970     5.06898
   29    24 S   S    _SG2    35     1.81647   112.43692   -61.22029
   30    27 S   CT   _CA3    26     1.46098   124.53040  -172.10345
   31    30 S   HC   HA31    27     1.12298   109.15732    14.31071
   32    30 S   HC   HA32    28     1.12301   109.23063   127.81991
   33    29 S   CT   _C21    36     1.83219    97.81764  -178.12905
   34    33 S   HC   _H3_    37     1.09332   105.63008    41.15779
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -108.98504
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13160
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33884
   38    33 S   CM   _C6_    38     1.51243   108.37198   160.01347
   39    38 S   HC   _H27    39     1.09000   115.49250    62.85222
   40    33 S   CT   _C22    78     1.54094   110.08173   -75.79325
   41    40 S   HC   _H49    79     1.09667   111.24009    58.54860
   42    38 S   CM   _C7_    40     1.34404   127.50902  -115.45976
   43    40 S   C    _C9_    80     1.51885   111.64684   179.27855
   44    43 S   O    _O23    81     1.22455   124.77906   117.44311
   45    40 S   OH   _O25    84     1.42297   110.64561   -60.73570
   46    45 S   HO   _H51    85     0.97031   106.67483    57.69087
   47    42 S   CO4  _C8_    41     1.48869   119.90622    -0.03426
   48    47 S   O    _O22    42     1.22920   120.23457    60.81461
   49    42 S   CT   _C17    74     1.49637   123.61068  -178.59863
   50    49 S   HC   _H38    75     1.09527   111.95073    90.01854
   51    49 S   HC   _H39    76     1.09406   110.88571   -30.18935
   52    49 S   HC   _H40    77     1.09468   110.38386  -150.32376
   53    43 S   OH   _O24    82     1.35794   112.30997   -61.63681
   54    53 S   HO   _H50    83     0.98062   115.23575   179.12822
   55    47 S   CT   _C19    43     1.51607   117.21357  -120.03136
   56    55 S   HC   _H44    44     1.09535   110.61173    30.05735
   57    55 S   HC   _H45    45     1.09595   106.89520   -86.11258
   58    55 S   CT   _C20    46     1.52658   112.40963   153.65585
   59    58 S   HC   _H46    47     1.09552   108.69865    60.04782
   60    58 S   HC   _H47    48     1.09662   110.52656   -57.13077
   61    58 S   CT   _C14    49     1.52726   112.52006  -179.53186
   62    61 S   HC   _H36    50     1.09429   107.93009    37.28855
   63    61 S   CO4  _C4_    51     1.53613   111.15582   -80.49132
   64    63 S   O    _O20    52     1.23262   122.03098    16.57920
   65    63 S   CT   _C10    53     1.52592   117.70720  -168.90717
   66    65 S   HC   _H28    54     1.09590   108.49190   163.89970
   67    65 S   HC   _H29    55     1.09518   107.59524   -80.24798
   68    65 S   CT   _C12    56     1.53226   113.53875    42.64848
   69    68 S   HC   _H32    57     1.09805   109.26083    73.93368
   70    68 S   HC   _H33    58     1.09736   109.78518  -170.41310
   71    68 S   CT   _C16    59     1.52702   111.15470   -47.47214
   72    71 S   CO4  _C5_    60     1.51786   116.17664   167.68624
   73    72 S   O    _O21    61     1.22392   124.72341    41.74301
   74    71 S   CT   _C18    70     1.53777   111.55323   -69.52277
   75    74 S   HC   _H41    71     1.08553   109.30907    52.03083
   76    74 S   HC   _H42    72     1.08444   109.30620   -67.98689
   77    74 S   HC   _H43    73     1.08554   109.26042   171.98232
   78    72 S   CT   _C11    62     1.51875   111.48649  -139.45320
   79    78 S   HC   _H30    63     1.09274   108.87877   117.59861
   80    78 S   HC   _H31    64     1.09247   111.06042  -119.98541
   81    78 S   CT   _C13    65     1.53529   103.01273    -0.43924
   82    81 S   HC   _H34    66     1.09404   110.99064   147.37369
   83    81 S   HC   _H35    67     1.09621   111.00175   -92.82321
   84    61 S   CT   _C15    68     1.52682   111.76783   160.16407
   85    84 S   HC   _H37    69     1.10429   106.75892    62.36705
  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
  13   7   2   1   1  13   4   8   5  10   5   3   2   1  12   5
   4   2   1   1   1   1   9   5   4  11   5   4  16   7  11   5
   9   5   4  13   5   4  14  13   6   7   3   2   1   7   5   4
   4   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    43    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    47    49    40    41    43    44    53    45    46  
   38    39    42    40    41    43    45  
   36    37  
   37  
    0  
   39    42    47    48    55    49    50    51    52    40    41    43    45  
   42    47    49    40  
   41    43    44    53    54    45    46    42  
   43    44    53    45    46  
   47    48    55    56    57    58    49    50    51    52  
   44    53    54    45    46  
   53    54    45  
   46    53  
    0  
   48    55    56    57    58    59    60    61    49    50    51    52  
   55    56    57    58    49  
   50    51    52    55  
   51    52  
   52  
    0  
   54  
    0  
   56    57    58    59    60    61    62    63    84  
   57    58    59    60    61  
   58    59    60    61  
   59    60    61    62    63    64    65    71    81    84    85  
   60    61    62    63    84  
   61    62    63    84  
   62    63    64    65    66    67    68    71    72    78    81    82    83    84    85    74  
   63    64    65    71    81    84    85  
   64    65    66    67    68    69    70    71    81    84    85  
   65    66    67    68    84  
   66    67    68    69    70    71    72    84    74  
   67    68    69    70    71  
   68    69    70    71  
   69    70    71    72    73    78    81    84    85    74    75    76    77  
   70    71    72    84    74  
   71    72    84    74  
   72    73    78    79    80    81    82    83    84    85    74    75    76    77  
   73    78    79    80    81    82    83    84    85    74    75    76    77  
   78    79    80    81    84    74  
   75    76    77    78    81    84    85  
   76    77    84  
   77    84  
   84  
   79    80    81    82    83    84    85  
   80    81    82    83    84  
   81    82    83    84  
   82    83    84    85  
   83    84    85  
   84    85  
   85  
    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  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.7500   0.1050   0.520000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.440000   1.9750   1.7500   0.001000000  -0.126889456
   45   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   46   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   47   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   49   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.0000   0.1700  -0.530000   1.7660   1.5600   0.021068034  -0.322181743
   54   0.5000   0.0300   0.450000   0.9960   0.8600   0.030040813  -0.651083722
   55   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   57   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   58   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   64   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   72   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   73   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   74   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   80   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   81   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   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    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    40   268.000  1.529
   38    39   340.000  1.080
   38    42   549.000  1.340
   42    47   320.000  1.462
   42    49   317.000  1.510
   47    48   570.000  1.229
   47    55   317.000  1.522
   55    56   340.000  1.090
   55    57   340.000  1.090
   55    58   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   268.000  1.529
   61    62   340.000  1.090
   61    63   317.000  1.522
   61    84   268.000  1.529
   63    64   570.000  1.229
   63    65   317.000  1.522
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   268.000  1.529
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   268.000  1.529
   71    72   317.000  1.522
   71    84   268.000  1.529
   71    74   268.000  1.529
   72    73   570.000  1.229
   72    78   317.000  1.522
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   268.000  1.529
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   268.000  1.529
   84    85   340.000  1.090
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   340.000  1.090
   40    41   340.000  1.090
   40    43   317.000  1.522
   40    45   320.000  1.410
   43    44   570.000  1.229
   43    53   450.000  1.364
   53    54   553.000  0.945
   45    46   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    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    40    75.00000  111.63000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    37.50000  110.70000
   33    40    43    63.00000  111.10000
   33    40    45    50.00000  109.50000
   38    33    34    35.00000  109.50000
   38    42    47    65.00000  118.96000
   38    42    49    70.00000  124.00000
   42    38    39    35.00000  120.00000
   42    47    48    80.00000  123.72100
   42    47    55    65.00000  118.62400
   42    49    50    35.00000  109.50000
   42    49    51    35.00000  109.50000
   42    49    52    35.00000  109.50000
   47    55    56    35.00000  109.50000
   47    55    57    35.00000  109.50000
   47    55    58    63.00000  111.10000
   55    47    48    80.00000  120.40000
   55    58    59    37.50000  110.70000
   55    58    60    37.50000  110.70000
   55    58    61    58.35000  112.70000
   57    55    56    33.00000  107.80000
   58    55    56    37.50000  110.70000
   58    55    57    37.50000  110.70000
   58    61    62    37.50000  110.70000
   58    61    63    63.00000  111.10000
   58    61    84    58.35000  112.70000
   60    58    59    33.00000  107.80000
   61    58    59    37.50000  110.70000
   61    58    60    37.50000  110.70000
   61    63    64    80.00000  120.40000
   61    63    65    70.00000  116.00000
   61    84    71    58.35000  112.70000
   61    84    81    58.35000  112.70000
   61    84    85    37.50000  110.70000
   63    61    62    35.00000  109.50000
   63    65    66    35.00000  109.50000
   63    65    67    35.00000  109.50000
   63    65    68    63.00000  111.10000
   65    63    64    80.00000  120.40000
   65    68    69    37.50000  110.70000
   65    68    70    37.50000  110.70000
   65    68    71    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    37.50000  110.70000
   68    65    67    37.50000  110.70000
   68    71    72    63.00000  111.10000
   68    71    84    58.35000  112.70000
   68    71    74    58.35000  112.70000
   70    68    69    33.00000  107.80000
   71    68    69    37.50000  110.70000
   71    68    70    37.50000  110.70000
   71    72    73    80.00000  120.40000
   71    72    78    70.00000  116.00000
   71    84    81    58.35000  112.70000
   71    84    85    37.50000  110.70000
   71    74    75    37.50000  110.70000
   71    74    76    37.50000  110.70000
   71    74    77    37.50000  110.70000
   72    78    79    35.00000  109.50000
   72    78    80    35.00000  109.50000
   72    78    81    63.00000  111.10000
   78    72    73    80.00000  120.40000
   78    81    82    37.50000  110.70000
   78    81    83    37.50000  110.70000
   78    81    84    58.35000  112.70000
   80    78    79    33.00000  107.80000
   81    78    79    37.50000  110.70000
   81    78    80    37.50000  110.70000
   81    84    85    37.50000  110.70000
   83    81    82    33.00000  107.80000
   84    61    62    37.50000  110.70000
   84    61    63    63.00000  111.10000
   84    71    72    63.00000  111.10000
   84    81    82    37.50000  110.70000
   84    81    83    37.50000  110.70000
   74    71    72    63.00000  111.10000
   74    71    84    58.35000  112.70000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   49    42    47    65.00000  116.34900
   51    49    50    33.00000  107.80000
   52    49    50    33.00000  107.80000
   52    49    51    33.00000  107.80000
   40    33    34    37.50000  110.70000
   40    33    38    70.00000  112.02700
   40    43    44    80.00000  120.40000
   40    43    53    70.00000  108.00000
   40    45    46    55.00000  108.50000
   43    40    41    35.00000  109.50000
   43    53    54    35.00000  113.00000
   53    43    44   100.00000  123.32000
   45    40    41    35.00000  109.50000
   45    40    43    95.00000  109.52300
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    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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.00000  1.0 1.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    43   0.56750  1.0 1.0
   29    33    40    43  -0.07550 -1.0 2.0
   29    33    40    43   0.20000  1.0 3.0
   29    33    40    45   0.56750  1.0 1.0
   29    33    40    45  -0.07550 -1.0 2.0
   29    33    40    45   0.20000  1.0 3.0
   33    38    42    47   7.00000 -1.0 2.0
   33    38    42    49   7.00000 -1.0 2.0
   33    40    43    44   0.30150 -1.0 2.0
   33    40    43    53   0.50000  1.0 1.0
   33    40    43    53   0.27300 -1.0 2.0
   33    40    43    53   0.22500  1.0 3.0
   33    40    45    46  -0.11600  1.0 1.0
   33    40    45    46  -0.09450 -1.0 2.0
   33    40    45    46   0.21250  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    43  -0.11250  1.0 3.0
   34    33    40    45   0.23400  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    43  -0.98800  1.0 1.0
   38    33    40    43   0.48800 -1.0 2.0
   38    33    40    43   0.76800  1.0 3.0
   38    33    40    45   1.05650  1.0 1.0
   38    33    40    45   0.15600 -1.0 2.0
   38    33    40    45   0.53150  1.0 3.0
   38    42    47    48   1.00000 -1.0 2.0
   38    42    47    55  -0.33500  1.0 1.0
   38    42    47    55   1.06600 -1.0 2.0
   38    42    47    55  -0.14000  1.0 3.0
   38    42    49    50   0.00000  1.0 1.0
   38    42    49    51   0.00000  1.0 1.0
   38    42    49    52   0.00000  1.0 1.0
   39    38    42    47   7.00000 -1.0 2.0
   39    38    42    49   7.00000 -1.0 2.0
   42    47    55    56   0.00000  1.0 1.0
   42    47    55    57   0.00000  1.0 1.0
   42    47    55    58   0.65300  1.0 1.0
   42    47    55    58  -0.03850 -1.0 2.0
   42    47    55    58   0.33900  1.0 3.0
   47    42    49    50   0.15000  1.0 3.0
   47    42    49    51   0.15000  1.0 3.0
   47    42    49    52   0.15000  1.0 3.0
   47    55    58    59  -0.11250  1.0 3.0
   47    55    58    60  -0.11250  1.0 3.0
   47    55    58    61  -0.95700  1.0 1.0
   47    55    58    61  -0.18200 -1.0 2.0
   47    55    58    61   0.29450  1.0 3.0
   48    47    55    56   0.00000  1.0 1.0
   48    47    55    57   0.00000  1.0 1.0
   48    47    55    58   0.30150 -1.0 2.0
   55    58    61    62   0.15000  1.0 3.0
   55    58    61    63  -0.95700  1.0 1.0
   55    58    61    63  -0.18200 -1.0 2.0
   55    58    61    63   0.29450  1.0 3.0
   55    58    61    84   0.56750  1.0 1.0
   55    58    61    84  -0.07550 -1.0 2.0
   55    58    61    84   0.20000  1.0 3.0
   56    55    58    59   0.15000  1.0 3.0
   56    55    58    60   0.15000  1.0 3.0
   56    55    58    61   0.15000  1.0 3.0
   57    55    58    59   0.15000  1.0 3.0
   57    55    58    60   0.15000  1.0 3.0
   57    55    58    61   0.15000  1.0 3.0
   58    61    63    64   0.30150 -1.0 2.0
   58    61    63    65   0.60050  1.0 1.0
   58    61    63    65   0.05600 -1.0 2.0
   58    61    63    65   0.26150  1.0 3.0
   58    61    84    71   0.56750  1.0 1.0
   58    61    84    71  -0.07550 -1.0 2.0
   58    61    84    71   0.20000  1.0 3.0
   58    61    84    81   0.56750  1.0 1.0
   58    61    84    81  -0.07550 -1.0 2.0
   58    61    84    81   0.20000  1.0 3.0
   58    61    84    85   0.15000  1.0 3.0
   59    58    61    62   0.15000  1.0 3.0
   59    58    61    63  -0.11250  1.0 3.0
   59    58    61    84   0.15000  1.0 3.0
   60    58    61    62   0.15000  1.0 3.0
   60    58    61    63  -0.11250  1.0 3.0
   60    58    61    84   0.15000  1.0 3.0
   61    63    65    66   0.00000  1.0 1.0
   61    63    65    67   0.00000  1.0 1.0
   61    63    65    68   0.60050  1.0 1.0
   61    63    65    68   0.05600 -1.0 2.0
   61    63    65    68   0.26150  1.0 3.0
   62    61    63    64   0.00000  1.0 1.0
   62    61    63    65   0.00000  1.0 1.0
   62    61    84    71   0.15000  1.0 3.0
   62    61    84    81   0.15000  1.0 3.0
   62    61    84    85   0.15000  1.0 3.0
   63    61    84    71  -0.95700  1.0 1.0
   63    61    84    71  -0.18200 -1.0 2.0
   63    61    84    71   0.29450  1.0 3.0
   63    61    84    81  -0.95700  1.0 1.0
   63    61    84    81  -0.18200 -1.0 2.0
   63    61    84    81   0.29450  1.0 3.0
   63    61    84    85  -0.11250  1.0 3.0
   63    65    68    69  -0.11250  1.0 3.0
   63    65    68    70  -0.11250  1.0 3.0
   63    65   -68    71  -0.95700  1.0 1.0
   63    65   -68    71  -0.18200 -1.0 2.0
   63    65   -68    71   0.29450  1.0 3.0
   64    63    65    66   0.00000  1.0 1.0
   64    63    65    67   0.00000  1.0 1.0
   64    63    65    68   0.30150 -1.0 2.0
   65    68    71    72  -0.95700  1.0 1.0
   65    68    71    72  -0.18200 -1.0 2.0
   65    68    71    72   0.29450  1.0 3.0
   65    68    71    84   0.56750  1.0 1.0
   65    68    71    84  -0.07550 -1.0 2.0
   65    68    71    84   0.20000  1.0 3.0
   65    68    71    74   0.56750  1.0 1.0
   65    68    71    74  -0.07550 -1.0 2.0
   65    68    71    74   0.20000  1.0 3.0
   66    65    68    69   0.15000  1.0 3.0
   66    65    68    70   0.15000  1.0 3.0
   66    65    68    71   0.15000  1.0 3.0
   67    65    68    69   0.15000  1.0 3.0
   67    65    68    70   0.15000  1.0 3.0
   67    65    68    71   0.15000  1.0 3.0
   68    71    72    73   0.30150 -1.0 2.0
   68    71    72    78   0.60050  1.0 1.0
   68    71    72    78   0.05600 -1.0 2.0
   68    71    72    78   0.26150  1.0 3.0
   68    71   -84    61   0.56750  1.0 1.0
   68    71   -84    61  -0.07550 -1.0 2.0
   68    71   -84    61   0.20000  1.0 3.0
   68    71    84    81   0.56750  1.0 1.0
   68    71    84    81  -0.07550 -1.0 2.0
   68    71    84    81   0.20000  1.0 3.0
   68    71    84    85   0.15000  1.0 3.0
   68    71    74    75   0.15000  1.0 3.0
   68    71    74    76   0.15000  1.0 3.0
   68    71    74    77   0.15000  1.0 3.0
   69    68    71    72  -0.11250  1.0 3.0
   69    68    71    84   0.15000  1.0 3.0
   69    68    71    74   0.15000  1.0 3.0
   70    68    71    72  -0.11250  1.0 3.0
   70    68    71    84   0.15000  1.0 3.0
   70    68    71    74   0.15000  1.0 3.0
   71    72    78    79   0.00000  1.0 1.0
   71    72    78    80   0.00000  1.0 1.0
   71    72   -78    81   0.60050  1.0 1.0
   71    72   -78    81   0.05600 -1.0 2.0
   71    72   -78    81   0.26150  1.0 3.0
   72    71    84    61  -0.95700  1.0 1.0
   72    71    84    61  -0.18200 -1.0 2.0
   72    71    84    61   0.29450  1.0 3.0
   72    71   -84    81  -0.95700  1.0 1.0
   72    71   -84    81  -0.18200 -1.0 2.0
   72    71   -84    81   0.29450  1.0 3.0
   72    71    84    85  -0.11250  1.0 3.0
   72    71    74    75  -0.11250  1.0 3.0
   72    71    74    76  -0.11250  1.0 3.0
   72    71    74    77  -0.11250  1.0 3.0
   72    78    81    82  -0.11250  1.0 3.0
   72    78    81    83  -0.11250  1.0 3.0
   72    78   -81    84  -0.95700  1.0 1.0
   72    78   -81    84  -0.18200 -1.0 2.0
   72    78   -81    84   0.29450  1.0 3.0
   73    72    78    79   0.00000  1.0 1.0
   73    72    78    80   0.00000  1.0 1.0
   73    72    78    81   0.30150 -1.0 2.0
   78    81    84    61   0.56750  1.0 1.0
   78    81    84    61  -0.07550 -1.0 2.0
   78    81    84    61   0.20000  1.0 3.0
   78    81   -84    71   0.56750  1.0 1.0
   78    81   -84    71  -0.07550 -1.0 2.0
   78    81   -84    71   0.20000  1.0 3.0
   78    81    84    85   0.15000  1.0 3.0
   79    78    81    82   0.15000  1.0 3.0
   79    78    81    83   0.15000  1.0 3.0
   79    78    81    84   0.15000  1.0 3.0
   80    78    81    82   0.15000  1.0 3.0
   80    78    81    83   0.15000  1.0 3.0
   80    78    81    84   0.15000  1.0 3.0
   82    81    84    61   0.15000  1.0 3.0
   82    81    84    71   0.15000  1.0 3.0
   82    81    84    85   0.15000  1.0 3.0
   83    81    84    61   0.15000  1.0 3.0
   83    81    84    71   0.15000  1.0 3.0
   83    81    84    85   0.15000  1.0 3.0
   84    61    63    64   0.30150 -1.0 2.0
   84    61   -63    65   0.60050  1.0 1.0
   84    61   -63    65   0.05600 -1.0 2.0
   84    61   -63    65   0.26150  1.0 3.0
   84    71    72    73   0.30150 -1.0 2.0
   84    71   -72    78   0.60050  1.0 1.0
   84    71   -72    78   0.05600 -1.0 2.0
   84    71   -72    78   0.26150  1.0 3.0
   84    71    74    75   0.15000  1.0 3.0
   84    71    74    76   0.15000  1.0 3.0
   84    71    74    77   0.15000  1.0 3.0
   74    71    72    73   0.30150 -1.0 2.0
   74    71    72    78   0.60050  1.0 1.0
   74    71    72    78   0.05600 -1.0 2.0
   74    71    72    78   0.26150  1.0 3.0
   74    71    84    61   0.56750  1.0 1.0
   74    71    84    61  -0.07550 -1.0 2.0
   74    71    84    61   0.20000  1.0 3.0
   74    71    84    81   0.56750  1.0 1.0
   74    71    84    81  -0.07550 -1.0 2.0
   74    71    84    81   0.20000  1.0 3.0
   74    71    84    85   0.15000  1.0 3.0
   49    42    47    48  -0.64400  1.0 1.0
   49    42    47    48   0.26850 -1.0 2.0
   49    42    47    55   0.25700  1.0 1.0
   49    42    47    55   0.66200 -1.0 2.0
   49    42    47    55   0.04450  1.0 3.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42   0.09850  1.0 1.0
   40    33    38    42   0.15250 -1.0 2.0
   40    33    38    42  -0.50650  1.0 3.0
   40    43    53    54   1.50000  1.0 1.0
   40    43    53    54   2.45000 -1.0 2.0
   41    40    43    44   0.00000  1.0 1.0
   41    40    43    53   0.00000  1.0 1.0
   41    40    45    46   0.19450  1.0 3.0
   43    40    45    46   0.91850  1.0 1.0
   43    40    45    46   0.57950  1.0 3.0
   44    43    53    54   0.92200  1.0 1.0
   44    43    53    54   3.74100 -1.0 2.0
   45    40    43    44   0.30150 -1.0 2.0
   45    40    43    53   2.24650  1.0 1.0
   45    40    43    53   0.70300 -1.0 2.0
   45    40    43    53   0.26850  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    39    38    42  15.00000 -1.0 2.0
   47    49    42    38  15.00000 -1.0 2.0
   42    55    47    48  10.50000 -1.0 2.0
   61    65    63    64  10.50000 -1.0 2.0
   71    78    72    73  10.50000 -1.0 2.0
   40    53    43    44  10.50000 -1.0 2.0
END
