* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    161    255     484
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02040   105.65762   -27.71977
    3     1 S   H    _H1_     3     1.02151    64.26810    75.84433
    4     1 S   H    _H2_     4     1.02107    48.21164  -128.96936
    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     1.08610   110.54789    58.78698
   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   _C11    36     1.83277    97.77864   -78.11749
   34    33 S   HC   _H7_    37     1.09634   106.00632    59.71822
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CT   _C12    38     1.53692   110.65317  -180.00000
   39    38 S   HC   _H20    39     1.09697   109.84856    52.74669
   40    33 S   OS   _O33    54     1.42956   109.19109   -57.61171
   41    38 S   CT   _C8_    40     1.54298   111.14556   173.96577
   42    41 S   HC   _H4_    41     1.09842   109.42328    77.40570
   43    38 S   CO4  _C13    82     1.50350   110.52356   -66.11223
   44    43 S   O    _O34    83     1.22655   123.47598   120.17107
   45    43 S   HC   _H21    84     1.10372   115.60123   -59.86543
   46    41 S   CT   _C7_    42     1.53212   112.45490  -160.47066
   47    46 S   HC   _H18    43     1.09456   113.53587   -35.20747
   48    46 S   HC   _H19    44     1.09750   109.33408  -154.72769
   49    46 S   CT   _C6_    45     1.53000   105.96771    88.11274
   50    49 S   HC   _H16    46     1.09561   110.12713   133.47356
   51    49 S   HC   _H17    47     1.09631   110.63196  -108.34696
   52    49 S   CT   _C5_    48     1.53578   106.47624    11.09242
   53    52 S   HC   _H3_    49     1.09747   108.44922  -102.31523
   54    41 S   CT   _C9_    50     1.53453   112.65524   -45.41541
   55    54 S   HC   _H5_    51     1.09954   108.36909   165.38026
   56    52 S   CT   _C4_    78     1.52257   112.34216   138.46586
   57    56 S   HC   _H13    79     1.09060   110.07361   -60.47521
   58    56 S   HC   _H14    80     1.09019   110.05596   179.51827
   59    56 S   HC   _H15    81     1.09002   110.02897    59.51016
   60    54 S   CO   _C10    52     1.52716   112.35293    44.75553
   61    60 S   HC   _H6_    53     1.09498   109.51706  -169.42339
   62    60 S   OS1  _O35    55     1.42598   109.09584    73.55481
   63    62 S   CO1  _C14    56     1.41925   111.35581   178.51338
   64    63 S   HC   _H8_    57     1.09701   107.44342    59.97487
   65    63 S   CT   _C15    58     1.52878   107.87250   179.64834
   66    65 S   HC   _H9_    59     1.09650   110.67310    51.33343
   67    65 S   CT   _C16    60     1.52855   111.34791   173.92865
   68    67 S   HC   _H10    61     1.09746   110.91885    74.76021
   69    65 S   OH5  _O40    76     1.42703   109.46017   -66.30440
   70    69 S   HO   _H27    77     0.96941   106.42902   -61.62120
   71    67 S   CT   _C17    62     1.52964   111.21588   -48.57191
   72    71 S   HC   _H11    63     1.09775   108.88684   -72.59088
   73    67 S   OH5  _O39    74     1.42826   109.16727  -168.27674
   74    73 S   HO   _H26    75     0.96875   106.37365    61.32575
   75    71 S   CT   _C18    64     1.53026   110.79454    49.54270
   76    75 S   HC   _H12    65     1.09772   110.51317    64.80816
   77    71 S   OH5  _O38    72     1.42489   108.03898   170.64231
   78    77 S   HO   _H25    73     0.96954   106.57896   -60.02851
   79    63 S   OS1  _O36    66     1.42596   109.80063   -59.87372
   80    75 S   CT   _C19    67     1.52577   112.22750  -175.05304
   81    80 S   HC   _H22    68     1.08986   109.92496    59.99676
   82    80 S   HC   _H23    69     1.08959   109.92056   -60.91003
   83    80 S   OH5  _O37    70     1.41554   108.55008   179.54286
   84    83 S   HO   _H24    71     0.97211   107.06211  -179.98022
  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   8   5   4   3
  14   6   2   1   1  15   8   9  18   9   4   1   1  11   6   5
  11   5   4  10   7   9   4   4   2   1   1   6   2   8  13   6
  12   7  13   7   4   1  12   7   3   1   9   6   3   1   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    41    60    40    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    41    42    46    54    60    61    40    62    43    44    45  
   38    39    41    60    40    43  
   36    37  
   37  
    0  
   39    41    42    46    47    48    49    52    54    55    60    40    43    44    45  
   41    42    46    54    40    43    44    45  
   62    63    43    41    52    54    55    60    61  
   42    46    47    48    49    50    51    52    53    54    55    60    61    62    56    43    44    45  
   46    47    48    49    52    54    55    60    43  
   44    45    46    54  
   45  
    0  
   47    48    49    50    51    52    53    54    55    60    56  
   48    49    50    51    52    54  
   49    50    51    52    54  
   50    51    52    53    54    55    60    56    57    58    59  
   51    52    53    54    56  
   52    53    54    56  
   53    54    55    60    61    62    56    57    58    59  
   54    55    60    56    57    58    59  
   55    60    61    62    63    56    57    58    59  
   60    61    62    56  
   57    58    59    60  
   58    59  
   59  
    0  
   61    62    63    64    65    79  
   62    63  
   63    64    65    66    67    75    79    69  
   64    65    66    67    68    71    75    76    79    80    73    69    70  
   65    66    67    75    79    69  
   66    67    68    71    72    75    79    77    73    74    69    70  
   67    68    71    79    73    69    70  
   68    71    72    75    76    79    80    77    78    73    74    69    70  
   71    72    75    77    73    74    69  
   70    71    73    79  
    0  
   72    75    76    79    80    81    82    83    77    78    73    74  
   75    76    79    80    77    78    73  
   74    75    77  
    0  
   76    79    80    81    82    83    84    77    78  
   79    80    81    82    83    77  
   78    79    80  
    0  
   80    81    82    83  
   81    82    83    84  
   82    83    84  
   83    84  
   84  
    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   0.318900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   41   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   3.7500   0.1050   0.450000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.450000   1.6780   1.4800   0.001000000  -0.126889456
   45   2.4200   0.0150   0.000000   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   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   62   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   63   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   70   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   71   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   74   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   75   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   77   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   78   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   79   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   80   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   84   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
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   268.000  1.529
   33    40   320.000  1.410
   38    39   340.000  1.090
   38    41   268.000  1.529
   38    43   317.000  1.522
   41    42   340.000  1.090
   41    46   268.000  1.529
   41    54   268.000  1.529
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   340.000  1.090
   49    52   268.000  1.529
   52    53   340.000  1.090
   52    54   268.000  1.529
   52    56   268.000  1.529
   54    55   340.000  1.090
   54    60   250.000  1.527
   60    61   340.000  1.090
   60    40   320.000  1.380
   60    62   320.000  1.380
   62    63   370.000  1.399
   63    64   360.000  1.097
   63    65   255.000  1.525
   63    79   370.000  1.399
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    69   355.000  1.421
   67    68   340.000  1.090
   67    71   268.000  1.529
   67    73   355.000  1.421
   71    72   340.000  1.090
   71    75   268.000  1.529
   71    77   355.000  1.421
   75    76   340.000  1.090
   75    79   335.000  1.422
   75    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   355.000  1.421
   83    84   580.000  0.967
   77    78   580.000  0.967
   73    74   580.000  0.967
   69    70   580.000  0.967
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   340.000  1.090
   43    44   570.000  1.229
   43    45   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    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  111.63000
   29    33    40    85.00000  114.68000
   33    38    39    37.50000  110.70000
   33    38    41    58.35000  112.70000
   33    38    43    63.00000  111.10000
   33    40    60    60.00000  109.50000
   38    33    34    37.50000  110.70000
   38    41    42    37.50000  110.70000
   38    41    46    58.35000  112.70000
   38    41    54    58.35000  112.70000
   38    43    44    80.00000  120.40000
   38    43    45    35.00000  115.00000
   41    38    39    37.50000  110.70000
   41    46    47    37.50000  110.70000
   41    46    48    37.50000  110.70000
   41    46    49    58.35000  112.70000
   41    54    52    58.35000  112.70000
   41    54    55    37.50000  110.70000
   41    54    60    75.00000  109.43000
   46    41    42    37.50000  110.70000
   46    49    50    37.50000  110.70000
   46    49    51    37.50000  110.70000
   46    49    52    58.35000  112.70000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53    37.50000  110.70000
   49    52    54    58.35000  112.70000
   49    52    56    58.35000  112.70000
   51    49    50    33.00000  107.80000
   52    49    50    37.50000  110.70000
   52    49    51    37.50000  110.70000
   52    54    55    37.50000  110.70000
   52    54    60    75.00000  109.43000
   52    56    57    37.50000  110.70000
   52    56    58    37.50000  110.70000
   52    56    59    37.50000  110.70000
   54    41    42    37.50000  110.70000
   54    41    46    58.35000  112.70000
   54    52    53    37.50000  110.70000
   54    60    61    45.00000  112.01100
   54    60    40    90.00000  108.56700
   54    60    62    90.00000  108.56700
   60    54    55    45.00000  108.72000
   60    62    63    90.00000  112.10700
   40    33    34    35.00000  109.50000
   40    33    38    50.00000  109.50000
   40    60    61    35.00000  109.50000
   62    60    61    35.00000  109.50000
   62    60    40    92.60000  111.55000
   62    63    64    60.00000  105.75400
   62    63    65    90.00000  109.70700
   62    63    79   110.00000  113.16000
   63    65    66    45.00000  109.54000
   63    65    67    70.00000  111.10000
   63    65    69    90.00000  109.42000
   63    79    75    90.00000  112.10700
   65    63    64    45.00000  111.65000
   65    67    68    37.50000  110.70000
   65    67    71    58.35000  112.70000
   65    67    73    90.00000  111.45300
   65    69    70    65.00000  108.53500
   67    65    66    37.50000  110.70000
   67    71    72    37.50000  110.70000
   67    71    75    58.35000  112.70000
   67    71    77    90.00000  111.45300
   67    73    74    65.00000  108.53500
   71    67    68    37.50000  110.70000
   71    75    76    37.50000  110.70000
   71    75    79    95.00000  107.88500
   71    75    80    58.35000  112.70000
   71    77    78    65.00000  108.53500
   75    71    72    37.50000  110.70000
   75    80    81    37.50000  110.70000
   75    80    82    37.50000  110.70000
   75    80    83    90.00000  111.45300
   79    63    64    60.00000  105.75400
   79    63    65    90.00000  109.70700
   79    75    76    55.00000  108.98800
   80    75    76    37.50000  110.70000
   80    75    79    95.00000  107.88500
   80    83    84    65.00000  108.53500
   82    80    81    33.00000  107.80000
   83    80    81    60.00000  109.39000
   83    80    82    60.00000  109.39000
   77    71    72    60.00000  109.39000
   77    71    75    90.00000  111.45300
   73    67    68    60.00000  109.39000
   73    67    71    90.00000  111.45300
   69    65    66    60.00000  109.39000
   69    65    67    90.00000  111.45300
   56    52    53    37.50000  110.70000
   56    52    54    58.35000  112.70000
   58    56    57    33.00000  107.80000
   59    56    57    33.00000  107.80000
   59    56    58    33.00000  107.80000
   43    38    39    35.00000  109.50000
   43    38    41    63.00000  111.10000
   45    43    44    35.00000  123.00000
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   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    40   0.13850  1.0 1.0
   24    29    33    40  -1.34450 -1.0 2.0
   24    29    33    40   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    38    39   0.15000  1.0 3.0
   29    33    38    41   0.44750  1.0 1.0
   29    33    38    41  -0.17800 -1.0 2.0
   29    33    38    41   0.20200  1.0 3.0
   29    33    38    43   0.56750  1.0 1.0
   29    33    38    43  -0.07550 -1.0 2.0
   29    33    38    43   0.20000  1.0 3.0
   29    33    40    60   0.14700  1.0 1.0
   29    33    40    60  -1.16150 -1.0 2.0
   29    33    40    60   0.48700  1.0 3.0
   33    38    41    42   0.15000  1.0 3.0
   33    38    41    46   0.56750  1.0 1.0
   33    38    41    46  -0.07550 -1.0 2.0
   33    38    41    46   0.20000  1.0 3.0
   33    38    41    54   0.56750  1.0 1.0
   33    38    41    54  -0.07550 -1.0 2.0
   33    38    41    54   0.20000  1.0 3.0
   33    38    43    44   0.30150 -1.0 2.0
   33    38    43    45   0.74550  1.0 1.0
   33    38    43    45  -0.00500 -1.0 2.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    41   0.15000  1.0 3.0
   34    33    38    43  -0.11250  1.0 3.0
   34    33    40    60   0.37050  1.0 3.0
   38    33    40    60   0.06250  1.0 1.0
   38    33    40    60  -0.01100 -1.0 2.0
   38    33    40    60   0.28050  1.0 3.0
   38    41    46    47   0.15000  1.0 3.0
   38    41    46    48   0.15000  1.0 3.0
   38    41    46    49   0.56750  1.0 1.0
   38    41    46    49  -0.07550 -1.0 2.0
   38    41    46    49   0.20000  1.0 3.0
   38    41    54    52   0.56750  1.0 1.0
   38    41    54    52  -0.07550 -1.0 2.0
   38    41    54    52   0.20000  1.0 3.0
   38    41    54    55   0.15000  1.0 3.0
   38    41   -54    60   3.97050  1.0 1.0
   39    38    41    42   0.15000  1.0 3.0
   39    38    41    46   0.15000  1.0 3.0
   39    38    41    54   0.15000  1.0 3.0
   39    38    43    44   0.00000  1.0 1.0
   39    38    43    45   0.00000  1.0 1.0
   41    38    43    44   0.30150 -1.0 2.0
   41    38    43    45   0.74550  1.0 1.0
   41    38    43    45  -0.00500 -1.0 2.0
   41    46    49    50   0.15000  1.0 3.0
   41    46    49    51   0.15000  1.0 3.0
   41    46   -49    52   0.56750  1.0 1.0
   41    46   -49    52  -0.07550 -1.0 2.0
   41    46   -49    52   0.20000  1.0 3.0
   41    54    60    61   0.15000  1.0 3.0
   41    54    60    40   0.62750  1.0 1.0
   41    54    60    40  -0.30950 -1.0 2.0
   41    54    60    40   0.27300  1.0 3.0
   41    54    60    62   0.62750  1.0 1.0
   41    54    60    62  -0.30950 -1.0 2.0
   41    54    60    62   0.27300  1.0 3.0
   42    41    46    47   0.15000  1.0 3.0
   42    41    46    48   0.15000  1.0 3.0
   42    41    46    49   0.15000  1.0 3.0
   42    41    54    52   0.15000  1.0 3.0
   42    41    54    55   0.15000  1.0 3.0
   42    41    54    60   0.15000  1.0 3.0
   46    41   -54    52   0.56750  1.0 1.0
   46    41   -54    52  -0.07550 -1.0 2.0
   46    41   -54    52   0.20000  1.0 3.0
   46    41    54    55   0.15000  1.0 3.0
   46    41    54    60   3.97050  1.0 1.0
   46    49    52    53   0.15000  1.0 3.0
   46    49   -52    54   0.56750  1.0 1.0
   46    49   -52    54  -0.07550 -1.0 2.0
   46    49   -52    54   0.20000  1.0 3.0
   46    49    52    56   0.56750  1.0 1.0
   46    49    52    56  -0.07550 -1.0 2.0
   46    49    52    56   0.20000  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.15000  1.0 3.0
   47    46    49    52   0.15000  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.15000  1.0 3.0
   48    46    49    52   0.15000  1.0 3.0
   49    52   -54    41   0.56750  1.0 1.0
   49    52   -54    41  -0.07550 -1.0 2.0
   49    52   -54    41   0.20000  1.0 3.0
   49    52    54    55   0.15000  1.0 3.0
   49    52    54    60   3.97050  1.0 1.0
   49    52    56    57   0.15000  1.0 3.0
   49    52    56    58   0.15000  1.0 3.0
   49    52    56    59   0.15000  1.0 3.0
   50    49    52    53   0.15000  1.0 3.0
   50    49    52    54   0.15000  1.0 3.0
   50    49    52    56   0.15000  1.0 3.0
   51    49    52    53   0.15000  1.0 3.0
   51    49    52    54   0.15000  1.0 3.0
   51    49    52    56   0.15000  1.0 3.0
   52    54    60    61   0.15000  1.0 3.0
   52    54    60    40   0.62750  1.0 1.0
   52    54    60    40  -0.30950 -1.0 2.0
   52    54    60    40   0.27300  1.0 3.0
   52    54    60    62   0.62750  1.0 1.0
   52    54    60    62  -0.30950 -1.0 2.0
   52    54    60    62   0.27300  1.0 3.0
   53    52    54    41   0.15000  1.0 3.0
   53    52    54    55   0.15000  1.0 3.0
   53    52    54    60   0.15000  1.0 3.0
   53    52    56    57   0.15000  1.0 3.0
   53    52    56    58   0.15000  1.0 3.0
   53    52    56    59   0.15000  1.0 3.0
   54    41    46    47   0.15000  1.0 3.0
   54    41    46    48   0.15000  1.0 3.0
   54    41   -46    49   0.56750  1.0 1.0
   54    41   -46    49  -0.07550 -1.0 2.0
   54    41   -46    49   0.20000  1.0 3.0
   54    52    56    57   0.15000  1.0 3.0
   54    52    56    58   0.15000  1.0 3.0
   54    52    56    59   0.15000  1.0 3.0
   54    60   -40    33   0.06250  1.0 1.0
   54    60   -40    33  -0.01100 -1.0 2.0
   54    60   -40    33   0.28050  1.0 3.0
   54    60    62    63   0.06250  1.0 1.0
   54    60    62    63  -0.01100 -1.0 2.0
   54    60    62    63   0.28050  1.0 3.0
   55    54    60    61   0.15000  1.0 3.0
   55    54    60    40   0.23400  1.0 3.0
   55    54    60    62   0.23400  1.0 3.0
   60    62    63    64   0.37050  1.0 3.0
   60    62    63    65   0.06250  1.0 1.0
   60    62    63    65  -0.01100 -1.0 2.0
   60    62    63    65   0.28050  1.0 3.0
   60    62    63    79  -0.12700  1.0 1.0
   60    62    63    79  -1.16200 -1.0 2.0
   60    62    63    79   0.58800  1.0 3.0
   61    60    40    33   0.37050  1.0 3.0
   61    60    62    63   0.37050  1.0 3.0
   40    33    38    39   0.23400  1.0 3.0
   40    33   -38    41   0.62750  1.0 1.0
   40    33   -38    41  -0.30950 -1.0 2.0
   40    33   -38    41   0.27300  1.0 3.0
   40    33    38    43  -0.09450  1.0 1.0
   40    33    38    43  -1.12950 -1.0 2.0
   40    33    38    43   0.54000  1.0 3.0
   40    60    62    63  -0.53350  1.0 1.0
   40    60    62    63  -0.78350 -1.0 2.0
   40    60    62    63   0.33750  1.0 3.0
   62    60    40    33  -0.81800  1.0 1.0
   62    63    65    66   0.23400  1.0 3.0
   62    63    65    67   0.62750  1.0 1.0
   62    63    65    67  -0.30950 -1.0 2.0
   62    63    65    67   0.27300  1.0 3.0
   62    63    65    69   1.51850  1.0 1.0
   62    63    79    75  -0.70400  1.0 1.0
   62    63    79    75  -0.90350 -1.0 2.0
   63    65    67    68   0.15000  1.0 3.0
   63    65    67    71   0.56750  1.0 1.0
   63    65    67    71  -0.07550 -1.0 2.0
   63    65    67    71   0.20000  1.0 3.0
   63    65    67    73  -0.47750  1.0 1.0
   63    65    69    70   0.29150  1.0 1.0
   63    65    69    70  -0.28350 -1.0 2.0
   63    65    69    70   0.43600  1.0 3.0
   64    63    65    66   0.15000  1.0 3.0
   64    63    65    67   0.15000  1.0 3.0
   64    63    65    69   0.23400  1.0 3.0
   64    63    79    75   0.37050  1.0 3.0
   65    63    79    75   0.06250  1.0 1.0
   65    63    79    75  -0.01100 -1.0 2.0
   65    63    79    75   0.28050  1.0 3.0
   65    67    71    72   0.15000  1.0 3.0
   65    67   -71    75   0.56750  1.0 1.0
   65    67   -71    75  -0.07550 -1.0 2.0
   65    67   -71    75   0.20000  1.0 3.0
   65    67    71    77  -0.47750  1.0 1.0
   65    67    73    74   0.29150  1.0 1.0
   65    67    73    74  -0.28350 -1.0 2.0
   65    67    73    74   0.43600  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    71   0.15000  1.0 3.0
   66    65    67    73   0.23400  1.0 3.0
   66    65    69    70   0.19450  1.0 3.0
   67    65    69    70   0.29150  1.0 1.0
   67    65    69    70  -0.28350 -1.0 2.0
   67    65    69    70   0.43600  1.0 3.0
   67    71    75    76   0.15000  1.0 3.0
   67    71    75    79   0.62750  1.0 1.0
   67    71    75    79  -0.30950 -1.0 2.0
   67    71    75    79   0.27300  1.0 3.0
   67    71    75    80   0.56750  1.0 1.0
   67    71    75    80  -0.07550 -1.0 2.0
   67    71    75    80   0.20000  1.0 3.0
   67    71    77    78   0.29150  1.0 1.0
   67    71    77    78  -0.28350 -1.0 2.0
   67    71    77    78   0.43600  1.0 3.0
   68    67    71    72   0.15000  1.0 3.0
   68    67    71    75   0.15000  1.0 3.0
   68    67    71    77   0.23400  1.0 3.0
   68    67    73    74   0.19450  1.0 3.0
   71    67    73    74   0.29150  1.0 1.0
   71    67    73    74  -0.28350 -1.0 2.0
   71    67    73    74   0.43600  1.0 3.0
   71    75   -79    63   0.06250  1.0 1.0
   71    75   -79    63  -0.01100 -1.0 2.0
   71    75   -79    63   0.28050  1.0 3.0
   71    75    80    81   0.15000  1.0 3.0
   71    75    80    82   0.15000  1.0 3.0
   71    75    80    83  -0.47750  1.0 1.0
   72    71    75    76   0.15000  1.0 3.0
   72    71    75    79   0.23400  1.0 3.0
   72    71    75    80   0.15000  1.0 3.0
   72    71    77    78   0.19450  1.0 3.0
   75    71    77    78   0.29150  1.0 1.0
   75    71    77    78  -0.28350 -1.0 2.0
   75    71    77    78   0.43600  1.0 3.0
   75    80    83    84   0.29150  1.0 1.0
   75    80    83    84  -0.28350 -1.0 2.0
   75    80    83    84   0.43600  1.0 3.0
   76    75    79    63   0.37050  1.0 3.0
   76    75    80    81   0.15000  1.0 3.0
   76    75    80    82   0.15000  1.0 3.0
   76    75    80    83   0.23400  1.0 3.0
   79    63    65    66   0.23400  1.0 3.0
   79    63   -65    67   0.62750  1.0 1.0
   79    63   -65    67  -0.30950 -1.0 2.0
   79    63   -65    67   0.27300  1.0 3.0
   79    63    65    69   1.51850  1.0 1.0
   79    75    80    81   0.23400  1.0 3.0
   79    75    80    82   0.23400  1.0 3.0
   79    75    80    83   1.51850  1.0 1.0
   80    75    79    63   0.06250  1.0 1.0
   80    75    79    63  -0.01100 -1.0 2.0
   80    75    79    63   0.28050  1.0 3.0
   81    80    83    84   0.19450  1.0 3.0
   82    80    83    84   0.19450  1.0 3.0
   77    71    75    76   0.23400  1.0 3.0
   77    71    75    79   1.51850  1.0 1.0
   77    71    75    80  -0.47750  1.0 1.0
   73    67    71    72   0.23400  1.0 3.0
   73    67    71    75  -0.47750  1.0 1.0
   73    67    71    77   3.77950  1.0 1.0
   69    65    67    68   0.23400  1.0 3.0
   69    65    67    71  -0.47750  1.0 1.0
   69    65    67    73   3.77950  1.0 1.0
   56    52    54    41   0.56750  1.0 1.0
   56    52    54    41  -0.07550 -1.0 2.0
   56    52    54    41   0.20000  1.0 3.0
   56    52    54    55   0.15000  1.0 3.0
   56    52    54    60   3.97050  1.0 1.0
   43    38    41    42  -0.11250  1.0 3.0
   43    38    41    46  -0.95700  1.0 1.0
   43    38    41    46  -0.18200 -1.0 2.0
   43    38    41    46   0.29450  1.0 3.0
   43    38    41    54  -0.95700  1.0 1.0
   43    38    41    54  -0.18200 -1.0 2.0
   43    38    41    54   0.29450  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
   36    30    35    37  10.50000 -1.0 2.0
   38    45    43    44  10.50000 -1.0 2.0
END
