* LIGAND DATABASE FILE (OPLS2005)
*
001      85    86    160    239     469
    1     0 S   NP   _N1_     1    28.70111    93.89000   -20.80213
    2     1 S   H    _HN1     2     1.02110    33.01129   157.95670
    3     1 S   H    _H1_     3     1.02085    88.05589   -72.26592
    4     1 S   H    _H2_     4     1.02052    92.42345    36.38127
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03433
    7     5 S   CO3  _C1_     7     1.53829   109.33942   -68.17175
    8     7 S   O2Z  _O11     8     1.25154   118.46701   -27.32737
    9     7 S   O2Z  _O12     9     1.24898   117.24946   152.26555
   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     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04808   118.78025     8.54305
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29774   -11.15207
   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     1.08610   110.54789    58.78698
   26    24 S   HC   HB22    34     1.08612   109.94660   179.10104
   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   124.52763  -172.12613
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27908
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C13    36     1.83404    97.65274   161.81941
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13160
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33884
   37    33 S   CM   _C8_    37     1.51040   109.65481   160.01413
   38    33 S   OH   _O34    84     1.43177   109.87613    41.17634
   39    38 S   HO   _H16    85     0.96760   106.13718   -60.28871
   40    37 S   CO4  _C9_    38     1.49144   118.99835   109.32830
   41    40 S   O    _O33    39     1.23069   121.38041  -148.16928
   42    37 S   CM   _C7_    63     1.34312   124.83000   -75.05441
   43    40 S   CT   _C10    40     1.51492   118.04486    32.29243
   44    43 S   HC   _H12    41     1.10119   107.14951   120.49528
   45    43 S   HC   _H13    42     1.10096   108.69876  -124.71341
   46    42 S   CT   _C6_    64     1.51455   120.29519  -175.71563
   47    46 S   HC   _H10    65     1.09731   109.19924    29.97777
   48    46 S   HC   _H11    66     1.09840   110.30296   145.98522
   49    42 S   NE   _N4_    74     1.36850   123.33956     5.54206
   50    49 S   H    _H25    75     0.98477   119.52251     0.04846
   51    43 S   CT   _C11    43     1.53058   113.62472    -1.50610
   52    51 S   HC   _H3_    44     1.05866   109.71655    72.62639
   53    46 S   CT   _C5_    67     1.53097   112.11824   -92.16994
   54    53 S   HC   _H8_    68     1.09721   110.29113    60.04968
   55    53 S   HC   _H9_    69     1.09691   110.00486   -57.82193
   56    49 S   OS   _O35    76     1.36582   112.58814  -179.95577
   57    33 S   CT   _C12    45     1.54128   108.22974   -75.65246
   58    57 S   HC   _H14    46     1.07766   108.04306    84.10075
   59    57 S   HC   _H15    47     1.07033   111.49233   -33.96301
   60    51 S   CT   _C14    48     1.53088   110.53025  -168.38799
   61    60 S   HC   _H4_    49     1.09846   107.28929   -40.00902
   62    53 S   CT   _C4_    70     1.52059   111.41362  -178.92425
   63    62 S   HC   _H5_    71     1.09519   110.95877    58.10772
   64    62 S   HC   _H6_    72     1.09467   111.03774   178.67574
   65    62 S   HC   _H7_    73     1.09461   110.24932   -61.59609
   66    56 S   CT   _C19    77     1.41997   105.88981  -159.99122
   67    66 S   HC   _H26    78     1.09409   108.78246   -59.36994
   68    66 S   HC   _H27    79     1.09439   108.76809    59.36659
   69    60 S   CT   _C15    50     1.53602   109.85271    77.81898
   70    69 S   HC   _H17    51     1.09794   109.88995    59.69500
   71    69 S   HC   _H18    52     1.09670   109.37854   -56.99103
   72    66 S   CT   _C20    80     1.51381   109.04750   179.97202
   73    72 S   HC   _H28    81     1.09414   110.90839   -60.46590
   74    72 S   HC   _H29    82     1.09477   110.62143    60.41159
   75    72 S   HC   _H30    83     1.09533   110.66527   178.66631
   76    69 S   CT   _C16    53     1.52687   112.96161  -178.00522
   77    76 S   HC   _H19    54     1.09780   109.70883    63.28588
   78    76 S   HC   _H20    55     1.09686   108.64665   179.05913
   79    76 S   CT   _C17    56     1.52208   113.19135   -60.14138
   80    79 S   HC   _H21    57     1.09469   109.79341  -179.03693
   81    79 S   HC   _H22    58     1.09537   110.76221   -60.68398
   82    79 S   S    _S1_    59     1.81395   111.72350    60.94885
   83    60 S   CT   _C18    60     1.53138   109.78219  -158.31025
   84    83 S   HC   _H23    61     1.09580   111.05520   -61.48025
   85    83 S   HC   _H24    62     1.09455   110.17298    57.23245
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  15   2   1   1  19   7   1  11   5  13  11   5   4  12   6   5
   7   2  14   7   6   5   4   7   6   2   1  12   8   3   2   1
   1   6   5   4  12   6   5   3   2   1   1   7   5   4   6   3
   2   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    57    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    40    51    57    58    59    42    38    39  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    40    41    43    51    52    57    58    59    60    42    46    49    38    39  
   35    36  
   36  
    0  
   40    41    43    44    45    51    57    58    59    42    46    47    48    53    49    50    56    38    39  
   39    40    42    51    57    58    59  
   57  
   41    43    44    45    51    52    57    60    42    46    49  
   43    44    45    51    42  
   46    47    48    53    54    55    62    49    50    56    66    43    57  
   44    45    51    52    57    58    59    60    61    69    83  
   45    51    52    57    60  
   51    52    57    60  
   47    48    53    54    55    62    63    64    65    49    50    56  
   48    53    54    55    62    49  
   53    54    55    62    49  
   50    56    66    67    68    72    53  
   56    66  
   52    57    58    59    60    61    69    70    71    76    82    83    84    85  
   57    58    59    60    61    69    83  
   54    55    62    63    64    65  
   55    62    63    64    65  
   62    63    64    65  
   66    67    68    72    73    74    75  
   58    59    60    61    69    83  
   59    60  
   60  
   61    69    70    71    76    77    78    79    82    83    84    85  
   69    70    71    76    82    83    84    85  
   63    64    65  
   64    65  
   65  
    0  
   67    68    72    73    74    75  
   68    72    73    74    75  
   72    73    74    75  
   70    71    76    77    78    79    80    81    82    83    84    85  
   71    76    77    78    79    83  
   76    77    78    79    83  
   73    74    75  
   74    75  
   75  
    0  
   77    78    79    80    81    82    83  
   78    79    80    81    82  
   79    80    81    82  
   80    81    82    83    84    85  
   81    82    83  
   82    83  
   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   0.432500   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   39   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   40   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.5500   0.0760   0.018000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   45   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.2500   0.1700  -0.271700   1.8650   1.6500   0.051222218  -2.220205820
   50   0.5000   0.0300   0.353700   0.9960   0.8600   0.030040813  -0.651083722
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.9000   0.1400  -0.322500   1.5900   1.4000   0.020110767  -0.896042159
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660   0.102500   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   83   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    57   268.000  1.529
   33    38   320.000  1.410
   37    40   320.000  1.462
   37    42   549.000  1.340
   40    41   570.000  1.229
   40    43   317.000  1.522
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    51   268.000  1.529
   51    52   340.000  1.090
   51    57   268.000  1.529
   51    60   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   60    61   340.000  1.090
   60    69   268.000  1.529
   60    83   268.000  1.529
   69    70   340.000  1.090
   69    71   340.000  1.090
   69    76   268.000  1.529
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   268.000  1.529
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   222.000  1.810
   82    83   222.000  1.810
   83    84   340.000  1.090
   83    85   340.000  1.090
   42    46   317.000  1.510
   42    49   425.000  1.378
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    53   268.000  1.529
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    62   268.000  1.529
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   49    50   434.000  1.010
   49    56   295.000  1.416
   56    66   320.000  1.410
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    72   268.000  1.529
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   38    39   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  112.20000
   29    33    57    75.00000  111.63000
   29    33    38    85.00000  114.68000
   33    37    40    65.00000  116.34900
   33    37    42    70.00000  124.00000
   33    57    51    58.35000  112.70000
   33    57    58    37.50000  110.70000
   33    57    59    37.50000  110.70000
   33    38    39    55.00000  108.50000
   37    40    41    80.00000  123.72100
   37    40    43    65.00000  118.62400
   37    42    46    70.00000  124.00000
   37    42    49    70.00000  124.03900
   40    43    44    35.00000  109.50000
   40    43    45    35.00000  109.50000
   40    43    51    63.00000  111.10000
   43    40    41    80.00000  120.40000
   43    51    52    37.50000  110.70000
   43    51    57    58.35000  112.70000
   43    51    60    58.35000  112.70000
   45    43    44    33.00000  107.80000
   51    43    44    37.50000  110.70000
   51    43    45    37.50000  110.70000
   51    57    58    37.50000  110.70000
   51    57    59    37.50000  110.70000
   51    60    61    37.50000  110.70000
   51    60    69    58.35000  112.70000
   51    60    83    58.35000  112.70000
   57    33    37    70.00000  112.02700
   57    51    52    37.50000  110.70000
   59    57    58    33.00000  107.80000
   60    51    52    37.50000  110.70000
   60    51    57    58.35000  112.70000
   60    69    70    37.50000  110.70000
   60    69    71    37.50000  110.70000
   60    69    76    58.35000  112.70000
   60    83    82    75.00000  111.63000
   60    83    84    37.50000  110.70000
   60    83    85    37.50000  110.70000
   69    60    61    37.50000  110.70000
   69    76    77    37.50000  110.70000
   69    76    78    37.50000  110.70000
   69    76    79    58.35000  112.70000
   71    69    70    33.00000  107.80000
   76    69    70    37.50000  110.70000
   76    69    71    37.50000  110.70000
   76    79    80    37.50000  110.70000
   76    79    81    37.50000  110.70000
   76    79    82    75.00000  111.63000
   78    76    77    33.00000  107.80000
   79    76    77    37.50000  110.70000
   79    76    78    37.50000  110.70000
   79    82    83    62.00000   98.90000
   81    79    80    33.00000  107.80000
   82    79    80    35.00000  109.50000
   82    79    81    35.00000  109.50000
   82    83    84    35.00000  109.50000
   82    83    85    35.00000  109.50000
   83    60    61    37.50000  110.70000
   83    60    69    58.35000  112.70000
   85    83    84    33.00000  107.80000
   42    37    40    65.00000  118.96000
   42    46    47    35.00000  109.50000
   42    46    48    35.00000  109.50000
   42    46    53    70.00000  112.02700
   42    49    50    35.00000  114.50000
   42    49    56   105.00000  105.00000
   46    53    54    37.50000  110.70000
   46    53    55    37.50000  110.70000
   46    53    62    58.35000  112.70000
   48    46    47    33.00000  107.80000
   53    46    47    37.50000  110.70000
   53    46    48    37.50000  110.70000
   53    62    63    37.50000  110.70000
   53    62    64    37.50000  110.70000
   53    62    65    37.50000  110.70000
   55    53    54    33.00000  107.80000
   62    53    54    37.50000  110.70000
   62    53    55    37.50000  110.70000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   49    42    46    75.00000  116.24600
   49    56    66   110.00000  108.73200
   56    49    50    70.00000  105.64000
   56    66    67    35.00000  109.50000
   56    66    68    35.00000  109.50000
   56    66    72    50.00000  109.50000
   66    72    73    37.50000  110.70000
   66    72    74    37.50000  110.70000
   66    72    75    37.50000  110.70000
   68    66    67    33.00000  107.80000
   72    66    67    37.50000  110.70000
   72    66    68    37.50000  110.70000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   38    33    37    90.00000  110.39200
   38    33    57    50.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    57   0.01700  1.0 1.0
   24    29    33    57  -0.23550 -1.0 2.0
   24    29    33    57   0.21350  1.0 3.0
   24    29    33    38   0.13850  1.0 1.0
   24    29    33    38  -1.34450 -1.0 2.0
   24    29    33    38   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    40   0.09700  1.0 1.0
   29    33    37    40   0.15600 -1.0 2.0
   29    33    37    40  -0.50800  1.0 3.0
   29    33    37    42   0.42700  1.0 1.0
   29    33    37    42  -0.70350 -1.0 2.0
   29    33    37    42  -0.43150  1.0 3.0
   29    33    57    51   0.44750  1.0 1.0
   29    33    57    51  -0.17800 -1.0 2.0
   29    33    57    51   0.20200  1.0 3.0
   29    33    57    58   0.15000  1.0 3.0
   29    33    57    59   0.15000  1.0 3.0
   29    33    38    39   0.35600  1.0 1.0
   29    33    38    39  -0.10750 -1.0 2.0
   29    33    38    39  -0.54400  1.0 3.0
   33    37    40    41  -0.64400  1.0 1.0
   33    37    40    41   0.26850 -1.0 2.0
   33    37    40    43   0.25700  1.0 1.0
   33    37    40    43   0.66200 -1.0 2.0
   33    37    40    43   0.04450  1.0 3.0
   33    37    42    46   7.00000 -1.0 2.0
   33    37    42    49   7.00000 -1.0 2.0
   37    33    57    51   0.34400  1.0 1.0
   37    33    57    51   0.09450 -1.0 2.0
   37    33    57    51   0.11100  1.0 3.0
   37    33    57    58   0.15000  1.0 3.0
   37    33    57    59   0.15000  1.0 3.0
   37    33    38    39  -0.07800  1.0 1.0
   37    33    38    39  -0.21500 -1.0 2.0
   37    33    38    39  -0.03150  1.0 3.0
   37    40    43    44   0.00000  1.0 1.0
   37    40    43    45   0.00000  1.0 1.0
   37    40   -43    51   0.65300  1.0 1.0
   37    40   -43    51  -0.03850 -1.0 2.0
   37    40   -43    51   0.33900  1.0 3.0
   37    42    46    47   0.00000  1.0 1.0
   37    42    46    48   0.00000  1.0 1.0
   37    42    46    53   0.09850  1.0 1.0
   37    42    46    53   0.15250 -1.0 2.0
   37    42    46    53  -0.50650  1.0 3.0
   37    42    49    50   1.00000 -1.0 2.0
   37    42    49    56  -0.94800  1.0 1.0
   37    42    49    56   2.88400 -1.0 2.0
   40    37    42    46   7.00000 -1.0 2.0
   40    37    42    49   7.00000 -1.0 2.0
   40    43    51    52  -0.11250  1.0 3.0
   40    43    51    57  -0.95700  1.0 1.0
   40    43    51    57  -0.18200 -1.0 2.0
   40    43    51    57   0.29450  1.0 3.0
   40    43    51    60  -0.95700  1.0 1.0
   40    43    51    60  -0.18200 -1.0 2.0
   40    43    51    60   0.29450  1.0 3.0
   41    40    43    44   0.00000  1.0 1.0
   41    40    43    45   0.00000  1.0 1.0
   41    40    43    51   0.30150 -1.0 2.0
   43    51   -57    33   0.56750  1.0 1.0
   43    51   -57    33  -0.07550 -1.0 2.0
   43    51   -57    33   0.20000  1.0 3.0
   43    51    57    58   0.15000  1.0 3.0
   43    51    57    59   0.15000  1.0 3.0
   43    51    60    61   0.15000  1.0 3.0
   43    51    60    69   0.56750  1.0 1.0
   43    51    60    69  -0.07550 -1.0 2.0
   43    51    60    69   0.20000  1.0 3.0
   43    51    60    83   0.56750  1.0 1.0
   43    51    60    83  -0.07550 -1.0 2.0
   43    51    60    83   0.20000  1.0 3.0
   44    43    51    52   0.15000  1.0 3.0
   44    43    51    57   0.15000  1.0 3.0
   44    43    51    60   0.15000  1.0 3.0
   45    43    51    52   0.15000  1.0 3.0
   45    43    51    57   0.15000  1.0 3.0
   45    43    51    60   0.15000  1.0 3.0
   51    60    69    70   0.15000  1.0 3.0
   51    60    69    71   0.15000  1.0 3.0
   51    60    69    76   0.56750  1.0 1.0
   51    60    69    76  -0.07550 -1.0 2.0
   51    60    69    76   0.20000  1.0 3.0
   51    60    83    82   0.44750  1.0 1.0
   51    60    83    82  -0.17800 -1.0 2.0
   51    60    83    82   0.20200  1.0 3.0
   51    60    83    84   0.15000  1.0 3.0
   51    60    83    85   0.15000  1.0 3.0
   52    51    57    33   0.15000  1.0 3.0
   52    51    57    58   0.15000  1.0 3.0
   52    51    57    59   0.15000  1.0 3.0
   52    51    60    61   0.15000  1.0 3.0
   52    51    60    69   0.15000  1.0 3.0
   52    51    60    83   0.15000  1.0 3.0
   57    33   -37    40   0.09700  1.0 1.0
   57    33   -37    40   0.15600 -1.0 2.0
   57    33   -37    40  -0.50800  1.0 3.0
   57    33    37    42   0.09850  1.0 1.0
   57    33    37    42   0.15250 -1.0 2.0
   57    33    37    42  -0.50650  1.0 3.0
   57    33    38    39  -0.11600  1.0 1.0
   57    33    38    39  -0.09450 -1.0 2.0
   57    33    38    39   0.21250  1.0 3.0
   57    51    60    61   0.15000  1.0 3.0
   57    51    60    69   0.56750  1.0 1.0
   57    51    60    69  -0.07550 -1.0 2.0
   57    51    60    69   0.20000  1.0 3.0
   57    51    60    83   0.56750  1.0 1.0
   57    51    60    83  -0.07550 -1.0 2.0
   57    51    60    83   0.20000  1.0 3.0
   60    51    57    33   0.56750  1.0 1.0
   60    51    57    33  -0.07550 -1.0 2.0
   60    51    57    33   0.20000  1.0 3.0
   60    51    57    58   0.15000  1.0 3.0
   60    51    57    59   0.15000  1.0 3.0
   60    69    76    77   0.15000  1.0 3.0
   60    69    76    78   0.15000  1.0 3.0
   60    69    76    79   0.56750  1.0 1.0
   60    69    76    79  -0.07550 -1.0 2.0
   60    69    76    79   0.20000  1.0 3.0
   61    60    69    70   0.15000  1.0 3.0
   61    60    69    71   0.15000  1.0 3.0
   61    60    69    76   0.15000  1.0 3.0
   61    60    83    82   0.15000  1.0 3.0
   61    60    83    84   0.15000  1.0 3.0
   61    60    83    85   0.15000  1.0 3.0
   69    60    83    82   0.44750  1.0 1.0
   69    60    83    82  -0.17800 -1.0 2.0
   69    60    83    82   0.20200  1.0 3.0
   69    60    83    84   0.15000  1.0 3.0
   69    60    83    85   0.15000  1.0 3.0
   69    76    79    80   0.15000  1.0 3.0
   69    76    79    81   0.15000  1.0 3.0
   69    76   -79    82   0.44750  1.0 1.0
   69    76   -79    82  -0.17800 -1.0 2.0
   69    76   -79    82   0.20200  1.0 3.0
   70    69    76    77   0.15000  1.0 3.0
   70    69    76    78   0.15000  1.0 3.0
   70    69    76    79   0.15000  1.0 3.0
   71    69    76    77   0.15000  1.0 3.0
   71    69    76    78   0.15000  1.0 3.0
   71    69    76    79   0.15000  1.0 3.0
   76    79    82    83   0.01700  1.0 1.0
   76    79    82    83  -0.23550 -1.0 2.0
   76    79    82    83   0.21350  1.0 3.0
   77    76    79    80   0.15000  1.0 3.0
   77    76    79    81   0.15000  1.0 3.0
   77    76    79    82   0.15000  1.0 3.0
   78    76    79    80   0.15000  1.0 3.0
   78    76    79    81   0.15000  1.0 3.0
   78    76    79    82   0.15000  1.0 3.0
   79    82   -83    60   0.01700  1.0 1.0
   79    82   -83    60  -0.23550 -1.0 2.0
   79    82   -83    60   0.21350  1.0 3.0
   79    82    83    84   0.32350  1.0 3.0
   79    82    83    85   0.32350  1.0 3.0
   80    79    82    83   0.32350  1.0 3.0
   81    79    82    83   0.32350  1.0 3.0
   83    60    69    70   0.15000  1.0 3.0
   83    60    69    71   0.15000  1.0 3.0
   83    60   -69    76   0.56750  1.0 1.0
   83    60   -69    76  -0.07550 -1.0 2.0
   83    60   -69    76   0.20000  1.0 3.0
   42    37    40    41   1.00000 -1.0 2.0
   42    37    40    43  -0.33500  1.0 1.0
   42    37    40    43   1.06600 -1.0 2.0
   42    37    40    43  -0.14000  1.0 3.0
   42    46    53    54   0.15000  1.0 3.0
   42    46    53    55   0.15000  1.0 3.0
   42    46    53    62   0.34400  1.0 1.0
   42    46    53    62   0.09450 -1.0 2.0
   42    46    53    62   0.11100  1.0 3.0
   42    49    56    66  -1.00000  1.0 3.0
   46    42    49    50   2.40850 -1.0 2.0
   46    42    49    56   1.00000 -1.0 2.0
   46    53    62    63   0.15000  1.0 3.0
   46    53    62    64   0.15000  1.0 3.0
   46    53    62    65   0.15000  1.0 3.0
   47    46    53    54   0.15000  1.0 3.0
   47    46    53    55   0.15000  1.0 3.0
   47    46    53    62   0.15000  1.0 3.0
   48    46    53    54   0.15000  1.0 3.0
   48    46    53    55   0.15000  1.0 3.0
   48    46    53    62   0.15000  1.0 3.0
   54    53    62    63   0.15000  1.0 3.0
   54    53    62    64   0.15000  1.0 3.0
   54    53    62    65   0.15000  1.0 3.0
   55    53    62    63   0.15000  1.0 3.0
   55    53    62    64   0.15000  1.0 3.0
   55    53    62    65   0.15000  1.0 3.0
   49    42    46    47  -0.18050  1.0 3.0
   49    42    46    48  -0.18050  1.0 3.0
   49    42    46    53  -0.93550  1.0 1.0
   49    42    46    53   0.38900 -1.0 2.0
   49    42    46    53   0.16950  1.0 3.0
   49    56    66    67   0.37500  1.0 3.0
   49    56    66    68   0.37500  1.0 3.0
   49    56    66    72   0.37500  1.0 3.0
   50    49    56    66  -1.00000  1.0 3.0
   56    66    72    73   0.23400  1.0 3.0
   56    66    72    74   0.23400  1.0 3.0
   56    66    72    75   0.23400  1.0 3.0
   67    66    72    73   0.15000  1.0 3.0
   67    66    72    74   0.15000  1.0 3.0
   67    66    72    75   0.15000  1.0 3.0
   68    66    72    73   0.15000  1.0 3.0
   68    66    72    74   0.15000  1.0 3.0
   68    66    72    75   0.15000  1.0 3.0
   38    33    37    40   0.09700  1.0 1.0
   38    33    37    40   0.15600 -1.0 2.0
   38    33    37    40  -0.50800  1.0 3.0
   38    33    37    42   0.67800  1.0 1.0
   38    33    37    42   0.47050 -1.0 2.0
   38    33    37    42  -0.62500  1.0 3.0
   38    33    57    51   0.86500  1.0 1.0
   38    33    57    51  -0.17500 -1.0 2.0
   38    33    57    51   0.20800  1.0 3.0
   38    33    57    58   0.23400  1.0 3.0
   38    33    57    59   0.23400  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   33    40    37    42   1.10000 -1.0 2.0
   37    43    40    41  10.50000 -1.0 2.0
   46    49    42    37   1.10000 -1.0 2.0
   50    42    49    56   1.00000 -1.0 2.0
END
