* LIGAND DATABASE FILE (OPLS2005)
*
001      88    90    162    240     465
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02028    81.50396    53.07532
    3     1 S   H    _H1_     3     1.02141    35.35512  -166.43587
    4     1 S   H    _H2_     4     1.02072    97.65848   -54.82831
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08519   110.61667    58.74867
   26    24 S   HC   HB22    34     1.08612   109.94660   179.10082
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C12    36     1.84993    97.30826  -178.15517
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CM   _C13    37     1.50870   107.55467    80.01561
   38    37 S   HC   _H13    38     1.08846   118.58643   -41.35719
   39    33 S   OS   _O33    67     1.44950   108.86806   -34.43474
   40    37 S   CM   _C14    39     1.34157   122.72942   140.84268
   41    40 S   CM   _C7_    40     1.45144   121.74249     0.76438
   42    40 S   OH   _O34    87     1.37972   122.35856   178.93431
   43    42 S   HO   _H14    88     0.96115   109.59290    -0.04846
   44    41 S   CM   _C8_    41     1.34414   120.03691    -8.43526
   45    44 S   HC   _H12    42     1.08780   118.87648  -177.67965
   46    41 S   CT   _C6_    77     1.50259   118.55410   172.29034
   47    46 S   HC   _H10    78     1.09201   106.87678   149.24965
   48    46 S   HC   _H11    79     1.09023   108.39711    31.89466
   49    33 S   CT   _C9_    43     1.56386   112.87158  -152.27155
   50    46 S   CT   _C5_    80     1.52035   110.58440   -90.99749
   51    50 S   HC   _H8_    81     1.09629   110.51479    60.04800
   52    50 S   HC   _H9_    82     1.09645   108.52200   -57.19831
   53    49 S   CT   _C10    44     1.53846   100.94380    92.41554
   54    53 S   HC   _H3_    45     1.10053   108.08281   -78.15069
   55    49 S   OS   _O37    72     1.42659   112.40565   -24.76417
   56    50 S   CT   _C4_    83     1.52212   112.81794  -177.50393
   57    56 S   HC   _H5_    84     1.09525   110.98367    56.74305
   58    56 S   HC   _H6_    85     1.09464   111.40929   -64.04115
   59    56 S   HC   _H7_    86     1.09435   110.17250   176.28754
   60    53 S   CT   _C11    46     1.52825   101.99389    37.44229
   61    60 S   HC   _H4_    47     1.11357   111.22723    79.60663
   62    53 S   CT   _C23    68     1.52576   117.03135   162.08968
   63    62 S   HC   _H24    69     1.08858   109.93840   -59.28671
   64    62 S   HC   _H25    70     1.08987   109.91730  -179.27234
   65    62 S   HC   _H26    71     1.08957   109.94099    60.73539
   66    55 S   CT   _C24    73     1.41872   111.38008   -63.89081
   67    66 S   HC   _H27    74     1.09264   109.54938   179.96574
   68    66 S   HC   _H28    75     1.09327   109.54152    59.24546
   69    66 S   HC   _H29    76     1.09209   109.05749   -60.36376
   70    60 S   CA   _C15    48     1.50847   114.36321  -157.48621
   71    70 S   CA   _C16    49     1.39461   120.03377  -124.61195
   72    71 S   HA   _H15    50     1.08681   120.49983    -0.01978
   73    71 S   CA   _C17    51     1.39495   120.00515   179.92867
   74    73 S   HA   _H16    52     1.08628   119.58523   179.97202
   75    73 S   CA   _C18    53     1.39467   120.00967     0.00000
   76    75 S   CA   _C19    54     1.39460   119.98521    -0.00000
   77    75 S   OS   _O36    62     1.36223   119.42551  -179.96574
   78    70 S   CA   _C20    55     1.39467   119.98105    55.31825
   79    78 S   HA   _H17    56     1.08754   120.14464     0.02798
   80    76 S   OS   _O35    57     1.36242   120.49964   179.96574
   81    77 S   CT   _C22    63     1.42640   117.03455    -0.04846
   82    81 S   HC   _H21    64     1.09240   109.49948  -179.95577
   83    81 S   HC   _H22    65     1.09264   109.48795    59.23899
   84    81 S   HC   _H23    66     1.09312   108.99544   -60.37965
   85    80 S   CT   _C21    58     1.42597   117.02232   -90.02307
   86    85 S   HC   _H18    59     1.09325   109.53134  -180.00000
   87    85 S   HC   _H19    60     1.09239   109.53506    59.21887
   88    85 S   HC   _H20    61     1.09291   109.00520   -60.37931
  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
  17   2   1   1  12   5  12  10  14   3   1  12   4  10   5   4
  14   6   5   4  12   8   6   3   2   1   1  12   4   4   2   1
   1   3   2   1   1   9   8   4   7   3  10   9   6   3   1   4
   3   2   1   1   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    40    44    49    53    60    39    55  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    40    41    44    45    49    53    54    60    61    70    39    62    55    66    42  
   35    36  
   36  
    0  
   38    40    41    44    49    53    60    39    55    46    42    43  
   40    41    49    39    42  
   62    55    40    44    49    53    54    60    61    70    71    78  
   41    44    45    49    46    47    48    50    42    43  
   44    45    49    53    55    46    47    48    50    51    52    56    42    43  
   43    44    46  
    0  
   45    49    53    54    60    62    55    66    46    47    48    50  
   49    53    55    46  
   47    48    50    51    52    56    57    58    59    49  
   48    50    51    52    56  
   50    51    52    56  
   53    54    60    61    70    62    63    64    65    55    66    67    68    69  
   51    52    56    57    58    59  
   52    56    57    58    59  
   56    57    58    59  
   54    60    61    70    71    78    62    63    64    65    55    66  
   60    61    70    62    63    64    65    55  
   66    67    68    69    60    62  
   57    58    59  
   58    59  
   59  
    0  
   61    70    71    72    73    76    78    79    62    63    64    65  
   70    71    78    62  
   63    64    65    70  
   64    65  
   65  
    0  
   67    68    69  
   68    69  
   69  
    0  
   71    72    73    74    75    76    78    79    80  
   72    73    74    75    76    78    79    77  
   73    74    75    78  
   74    75    76    78    80    77    81  
   75    76    77  
   76    78    79    80    85    77    81    82    83    84  
   78    79    80    85    86    87    88    77    81  
   81    82    83    84    78    80  
   79    80    85  
   80  
   85    86    87    88  
   82    83    84  
   83    84  
   84  
    0  
   86    87    88  
   87    88  
   88  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.316400   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.417900   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  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.048800   2.0020   1.7750   0.023028004  -0.852763146
   41   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   42   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   43   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   44   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   45   2.4200   0.0300   0.115000   1.4250   1.2500   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   3.5000   0.0660   0.269000   1.9750   1.7500   0.005000000  -0.741685710
   50   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660   0.211800   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.030000   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   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0700  -0.041800   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   72   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   73   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   74   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   75   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   76   3.5500   0.0700   0.085000   2.5000   1.7750   0.001000000  -0.843144165
   77   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   79   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   80   2.9000   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   81   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   82   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   85   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   86   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   88   2.5000   0.0300   0.030000   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    49   268.000  1.529
   33    39   320.000  1.410
   37    38   340.000  1.080
   37    40   549.000  1.340
   40    41   380.000  1.444
   40    42   510.000  1.338
   41    44   549.000  1.340
   41    46   317.000  1.510
   44    45   340.000  1.080
   44    49   317.000  1.510
   49    53   268.000  1.529
   49    55   320.000  1.410
   53    54   340.000  1.090
   53    60   268.000  1.529
   53    62   268.000  1.529
   60    61   340.000  1.090
   60    70   317.000  1.510
   60    39   320.000  1.410
   70    71   469.000  1.400
   70    78   469.000  1.400
   71    72   367.000  1.080
   71    73   469.000  1.400
   73    74   367.000  1.080
   73    75   469.000  1.400
   75    76   469.000  1.400
   75    77   450.000  1.364
   76    78   469.000  1.400
   76    80   450.000  1.364
   78    79   367.000  1.080
   80    85   320.000  1.410
   85    86   340.000  1.090
   85    87   340.000  1.090
   85    88   340.000  1.090
   77    81   320.000  1.410
   81    82   340.000  1.090
   81    83   340.000  1.090
   81    84   340.000  1.090
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   340.000  1.090
   55    66   320.000  1.410
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    69   340.000  1.090
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    50   268.000  1.529
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    56   268.000  1.529
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   340.000  1.090
   42    43   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    49    75.00000  111.63000
   29    33    39    85.00000  114.68000
   33    37    38    35.00000  117.00000
   33    37    40    70.00000  124.00000
   33    49    44    70.00000  112.02700
   33    49    53    58.35000  112.70000
   33    49    55    50.00000  109.50000
   33    39    60    60.00000  109.50000
   37    40    41    70.00000  123.01800
   37    40    42    80.00000  121.38400
   40    37    38    35.00000  120.00000
   40    41    44    70.00000  123.01800
   40    41    46    70.00000  124.00000
   40    42    43    70.00000  107.45700
   41    44    45    35.00000  120.00000
   41    44    49    70.00000  124.00000
   41    46    47    35.00000  109.50000
   41    46    48    35.00000  109.50000
   41    46    50    70.00000  112.02700
   44    49    53    70.00000  112.02700
   44    49    55    85.00000  110.90400
   49    33    37    70.00000  112.02700
   49    44    45    35.00000  117.00000
   49    53    54    37.50000  110.70000
   49    53    60    58.35000  112.70000
   49    53    62    58.35000  112.70000
   49    55    66    60.00000  109.50000
   53    60    61    37.50000  110.70000
   53    60    70    70.00000  112.17500
   53    60    39    50.00000  109.50000
   53    62    63    37.50000  110.70000
   53    62    64    37.50000  110.70000
   53    62    65    37.50000  110.70000
   60    53    54    37.50000  110.70000
   60    70    71    70.00000  120.00000
   60    70    78    70.00000  120.00000
   70    60    61    35.00000  109.50000
   70    71    72    35.00000  120.00000
   70    71    73    63.00000  120.00000
   70    78    76    63.00000  120.00000
   70    78    79    35.00000  120.00000
   71    73    74    35.00000  120.00000
   71    73    75    63.00000  120.00000
   73    71    72    35.00000  120.00000
   73    75    76    63.00000  120.00000
   73    75    77    70.00000  120.00000
   75    73    74    35.00000  120.00000
   75    76    78    63.00000  120.00000
   75    76    80    70.00000  120.00000
   75    77    81    75.00000  111.00000
   76    78    79    35.00000  120.00000
   76    80    85    75.00000  111.00000
   78    70    71    63.00000  120.00000
   80    76    78    70.00000  120.00000
   80    85    86    35.00000  109.50000
   80    85    87    35.00000  109.50000
   80    85    88    35.00000  109.50000
   87    85    86    33.00000  107.80000
   88    85    86    33.00000  107.80000
   88    85    87    33.00000  107.80000
   77    75    76    70.00000  120.00000
   77    81    82    35.00000  109.50000
   77    81    83    35.00000  109.50000
   77    81    84    35.00000  109.50000
   83    81    82    33.00000  107.80000
   84    81    82    33.00000  107.80000
   84    81    83    33.00000  107.80000
   39    33    37    85.00000  110.90400
   39    33    49    50.00000  109.50000
   39    60    61    35.00000  109.50000
   39    60    70    85.00000  111.85700
   62    53    54    37.50000  110.70000
   62    53    60    58.35000  112.70000
   64    62    63    33.00000  107.80000
   65    62    63    33.00000  107.80000
   65    62    64    33.00000  107.80000
   55    49    53    50.00000  109.50000
   55    66    67    35.00000  109.50000
   55    66    68    35.00000  109.50000
   55    66    69    35.00000  109.50000
   68    66    67    33.00000  107.80000
   69    66    67    33.00000  107.80000
   69    66    68    33.00000  107.80000
   46    41    44    70.00000  124.00000
   46    50    51    37.50000  110.70000
   46    50    52    37.50000  110.70000
   46    50    56    58.35000  112.70000
   48    46    47    33.00000  107.80000
   50    46    47    37.50000  110.70000
   50    46    48    37.50000  110.70000
   50    56    57    37.50000  110.70000
   50    56    58    37.50000  110.70000
   50    56    59    37.50000  110.70000
   52    50    51    33.00000  107.80000
   56    50    51    37.50000  110.70000
   56    50    52    37.50000  110.70000
   58    56    57    33.00000  107.80000
   59    56    57    33.00000  107.80000
   59    56    58    33.00000  107.80000
   42    40    41    80.00000  121.38400
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    49   0.01700  1.0 1.0
   24    29    33    49  -0.23550 -1.0 2.0
   24    29    33    49   0.21350  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   0.00000  1.0 1.0
   29    33    37    40   0.42700  1.0 1.0
   29    33    37    40  -0.70350 -1.0 2.0
   29    33    37    40  -0.43150  1.0 3.0
   29    33    49    44   0.56750  1.0 1.0
   29    33    49    44  -0.07550 -1.0 2.0
   29    33    49    44   0.20000  1.0 3.0
   29    33    49    53   0.44750  1.0 1.0
   29    33    49    53  -0.17800 -1.0 2.0
   29    33    49    53   0.20200  1.0 3.0
   29    33    49    55   0.56750  1.0 1.0
   29    33    49    55  -0.07550 -1.0 2.0
   29    33    49    55   0.20000  1.0 3.0
   29    33    39    60   0.14700  1.0 1.0
   29    33    39    60  -1.16150 -1.0 2.0
   29    33    39    60   0.48700  1.0 3.0
   33    37    40    41   7.00000 -1.0 2.0
   33    37    40    42   7.00000 -1.0 2.0
   33    49    53    54   0.15000  1.0 3.0
   33    49   -53    60   0.56750  1.0 1.0
   33    49   -53    60  -0.07550 -1.0 2.0
   33    49   -53    60   0.20000  1.0 3.0
   33    49    53    62   0.56750  1.0 1.0
   33    49    53    62  -0.07550 -1.0 2.0
   33    49    53    62   0.20000  1.0 3.0
   33    49    55    66   0.06250  1.0 1.0
   33    49    55    66  -0.01100 -1.0 2.0
   33    49    55    66   0.28050  1.0 3.0
   37    33    49    44   0.31000  1.0 1.0
   37    33    49    44   0.14700 -1.0 2.0
   37    33    49    44   0.07550  1.0 3.0
   37    33    49    53   0.34400  1.0 1.0
   37    33    49    53   0.09450 -1.0 2.0
   37    33    49    53   0.11100  1.0 3.0
   37    33    49    55   0.61850  1.0 1.0
   37    33    49    55  -0.22750 -1.0 2.0
   37    33    49    55   0.15300  1.0 3.0
   37    33    39    60  -0.77900  1.0 1.0
   37    33    39    60  -0.36900 -1.0 2.0
   37    33    39    60   0.40400  1.0 3.0
   37    40   -41    44   0.28850  1.0 1.0
   37    40   -41    44   2.61350 -1.0 2.0
   37    40   -41    44   0.78400  1.0 3.0
   37    40    41    46  -0.18600  1.0 3.0
   37    40    42    43  -0.66100  1.0 1.0
   37    40    42    43   1.20850 -1.0 2.0
   37    40    42    43  -0.36000  1.0 3.0
   38    37    40    41   7.00000 -1.0 2.0
   38    37    40    42   7.00000 -1.0 2.0
   40    41    44    45   7.00000 -1.0 2.0
   40    41    44    49   7.00000 -1.0 2.0
   40    41    46    47   0.00000  1.0 1.0
   40    41    46    48   0.00000  1.0 1.0
   40    41    46    50   0.98200  1.0 1.0
   40    41    46    50  -0.11900 -1.0 2.0
   40    41    46    50   0.24250  1.0 3.0
   41    40    42    43  -0.66100  1.0 1.0
   41    40    42    43   1.20850 -1.0 2.0
   41    40    42    43  -0.36000  1.0 3.0
   41    44   -49    33   0.09850  1.0 1.0
   41    44   -49    33   0.15250 -1.0 2.0
   41    44   -49    33  -0.50650  1.0 3.0
   41    44    49    53   0.09850  1.0 1.0
   41    44    49    53   0.15250 -1.0 2.0
   41    44    49    53  -0.50650  1.0 3.0
   41    44    49    55   0.39000  1.0 1.0
   41    44    49    55  -0.05800 -1.0 2.0
   41    44    49    55  -0.55150  1.0 3.0
   41    46    50    51   0.15000  1.0 3.0
   41    46    50    52   0.15000  1.0 3.0
   41    46    50    56   0.34400  1.0 1.0
   41    46    50    56   0.09450 -1.0 2.0
   41    46    50    56   0.11100  1.0 3.0
   44    41    46    47   0.00000  1.0 1.0
   44    41    46    48   0.00000  1.0 1.0
   44    41    46    50   0.09850  1.0 1.0
   44    41    46    50   0.15250 -1.0 2.0
   44    41    46    50  -0.50650  1.0 3.0
   44    49    53    54   0.15000  1.0 3.0
   44    49    53    60   0.34400  1.0 1.0
   44    49    53    60   0.09450 -1.0 2.0
   44    49    53    60   0.11100  1.0 3.0
   44    49    53    62   0.34400  1.0 1.0
   44    49    53    62   0.09450 -1.0 2.0
   44    49    53    62   0.11100  1.0 3.0
   44    49    55    66  -0.77900  1.0 1.0
   44    49    55    66  -0.36900 -1.0 2.0
   44    49    55    66   0.40400  1.0 3.0
   45    44    49    33   0.00000  1.0 1.0
   45    44    49    53   0.00000  1.0 1.0
   45    44    49    55   0.00000  1.0 1.0
   49    33    37    38   0.00000  1.0 1.0
   49    33   -37    40   0.09850  1.0 1.0
   49    33   -37    40   0.15250 -1.0 2.0
   49    33   -37    40  -0.50650  1.0 3.0
   49    33   -39    60   0.06250  1.0 1.0
   49    33   -39    60  -0.01100 -1.0 2.0
   49    33   -39    60   0.28050  1.0 3.0
   49    53    60    61   0.15000  1.0 3.0
   49    53    60    70  -0.03700  1.0 1.0
   49    53    60    70   0.37200 -1.0 2.0
   49    53    60    70  -0.47300  1.0 3.0
   49    53   -60    39   0.62750  1.0 1.0
   49    53   -60    39  -0.30950 -1.0 2.0
   49    53   -60    39   0.27300  1.0 3.0
   49    53    62    63   0.15000  1.0 3.0
   49    53    62    64   0.15000  1.0 3.0
   49    53    62    65   0.15000  1.0 3.0
   49    55    66    67   0.37050  1.0 3.0
   49    55    66    68   0.37050  1.0 3.0
   49    55    66    69   0.37050  1.0 3.0
   53    49    55    66   0.06250  1.0 1.0
   53    49    55    66  -0.01100 -1.0 2.0
   53    49    55    66   0.28050  1.0 3.0
   53    60    70    71   0.04150 -1.0 2.0
   53    60    70    78   0.04150 -1.0 2.0
   53    60   -39    33   0.06250  1.0 1.0
   53    60   -39    33  -0.01100 -1.0 2.0
   53    60   -39    33   0.28050  1.0 3.0
   54    53    60    61   0.15000  1.0 3.0
   54    53    60    70   0.43200  1.0 3.0
   54    53    60    39   0.23400  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
   60    53    62    63   0.15000  1.0 3.0
   60    53    62    64   0.15000  1.0 3.0
   60    53    62    65   0.15000  1.0 3.0
   60    70    71    72   3.62500 -1.0 2.0
   60    70    71    73   3.62500 -1.0 2.0
   60    70    78    76   3.62500 -1.0 2.0
   60    70    78    79   3.62500 -1.0 2.0
   61    60    70    71   0.00000  1.0 1.0
   61    60    70    78   0.00000  1.0 1.0
   61    60    39    33   0.37050  1.0 3.0
   70    60    39    33   0.37500  1.0 3.0
   70    71    73    74   3.62500 -1.0 2.0
   70    71    73    75   3.62500 -1.0 2.0
   71    70    78    76   3.62500 -1.0 2.0
   71    70    78    79   3.62500 -1.0 2.0
   71    73   -75    76   3.62500 -1.0 2.0
   71    73    75    77   3.62500 -1.0 2.0
   72    71    73    74   3.62500 -1.0 2.0
   72    71    73    75   3.62500 -1.0 2.0
   73    75    76    78   3.62500 -1.0 2.0
   73    75    76    80   3.62500 -1.0 2.0
   73    75    77    81   1.63200 -1.0 2.0
   74    73    75    76   3.62500 -1.0 2.0
   74    73    75    77   3.62500 -1.0 2.0
   75    76   -78    70   3.62500 -1.0 2.0
   75    76    78    79   3.62500 -1.0 2.0
   75    76    80    85   1.63200 -1.0 2.0
   75    77    81    82   0.08050  1.0 3.0
   75    77    81    83   0.08050  1.0 3.0
   75    77    81    84   0.08050  1.0 3.0
   76    75    77    81   1.63200 -1.0 2.0
   76    80    85    86   0.08050  1.0 3.0
   76    80    85    87   0.08050  1.0 3.0
   76    80    85    88   0.08050  1.0 3.0
   78    70    71    72   3.62500 -1.0 2.0
   78    70   -71    73   3.62500 -1.0 2.0
   78    76    80    85   1.63200 -1.0 2.0
   80    76    78    70   3.62500 -1.0 2.0
   80    76    78    79   3.62500 -1.0 2.0
   77    75    76    78   3.62500 -1.0 2.0
   77    75    76    80   3.62500 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    40   0.39000  1.0 1.0
   39    33    37    40  -0.05800 -1.0 2.0
   39    33    37    40  -0.55150  1.0 3.0
   39    33    49    44   0.61850  1.0 1.0
   39    33    49    44  -0.22750 -1.0 2.0
   39    33    49    44   0.15300  1.0 3.0
   39    33   -49    53   0.62750  1.0 1.0
   39    33   -49    53  -0.30950 -1.0 2.0
   39    33   -49    53   0.27300  1.0 3.0
   39    33    49    55   1.11900  1.0 1.0
   39    33    49    55  -1.16350 -1.0 2.0
   39    33    49    55  -0.34150  1.0 3.0
   39    60    70    71   0.64500  1.0 1.0
   39    60    70    71   0.14800 -1.0 2.0
   39    60    70    71   0.20650  1.0 3.0
   39    60    70    78   0.64500  1.0 1.0
   39    60    70    78   0.14800 -1.0 2.0
   39    60    70    78   0.20650  1.0 3.0
   62    53    60    61   0.15000  1.0 3.0
   62    53    60    70  -0.03700  1.0 1.0
   62    53    60    70   0.37200 -1.0 2.0
   62    53    60    70  -0.47300  1.0 3.0
   62    53    60    39   0.62750  1.0 1.0
   62    53    60    39  -0.30950 -1.0 2.0
   62    53    60    39   0.27300  1.0 3.0
   55    49    53    54   0.23400  1.0 3.0
   55    49    53    60   0.62750  1.0 1.0
   55    49    53    60  -0.30950 -1.0 2.0
   55    49    53    60   0.27300  1.0 3.0
   55    49    53    62   0.62750  1.0 1.0
   55    49    53    62  -0.30950 -1.0 2.0
   55    49    53    62   0.27300  1.0 3.0
   46    41    44    45   7.00000 -1.0 2.0
   46    41    44    49   7.00000 -1.0 2.0
   46    50    56    57   0.15000  1.0 3.0
   46    50    56    58   0.15000  1.0 3.0
   46    50    56    59   0.15000  1.0 3.0
   47    46    50    51   0.15000  1.0 3.0
   47    46    50    52   0.15000  1.0 3.0
   47    46    50    56   0.15000  1.0 3.0
   48    46    50    51   0.15000  1.0 3.0
   48    46    50    52   0.15000  1.0 3.0
   48    46    50    56   0.15000  1.0 3.0
   51    50    56    57   0.15000  1.0 3.0
   51    50    56    58   0.15000  1.0 3.0
   51    50    56    59   0.15000  1.0 3.0
   52    50    56    57   0.15000  1.0 3.0
   52    50    56    58   0.15000  1.0 3.0
   52    50    56    59   0.15000  1.0 3.0
   42    40    41    44   0.50950  1.0 1.0
   42    40    41    44   0.56650 -1.0 2.0
   42    40    41    44   0.34050  1.0 3.0
   42    40    41    46   1.08500 -1.0 2.0
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    38    37    40   1.10000 -1.0 2.0
   41    42    40    37   1.10000 -1.0 2.0
   40    46    41    44   1.10000 -1.0 2.0
   49    45    44    41   1.10000 -1.0 2.0
   71    78    70    60   4.00000 -1.0 2.0
   73    72    71    70   1.10000 -1.0 2.0
   75    74    73    71   1.10000 -1.0 2.0
   76    77    75    73   4.00000 -1.0 2.0
   78    80    76    75   4.00000 -1.0 2.0
   76    79    78    70   1.10000 -1.0 2.0
END
