* LIGAND DATABASE FILE (OPLS2005)
*
001      79    82    152    235     438
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02104    94.06569   -62.07889
    3     1 S   H    _H1_     3     1.02039    86.21770    46.41531
    4     1 S   H    _H2_     4     1.02132    33.42574   179.48642
    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     1.08639   110.48971    58.89540
   26    24 S   HC   HB22    34     1.08603   109.84388   178.97283
   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   _C16    36     1.83002    99.14729   -78.14200
   34    33 S   HC   _H6_    37     1.09888   107.51867   -41.43121
   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   CM   _C14    38     1.48831   108.17550  -160.01448
   39    33 S   OS   _O35    67     1.43023   110.79739    79.86247
   40    38 S   CM   _C15    39     1.33826   129.86444   -92.93920
   41    39 S   CO   _C17    68     1.42236   112.78370  -149.26007
   42    41 S   HC   _H7_    69     1.09525   110.07495    59.95259
   43    40 S   OS   _O33    40     1.39186   115.36830   178.34874
   44    40 S   OH   _O34    65     1.37056   125.81833    -1.61398
   45    44 S   HO   _H19    66     0.96606   110.50140   179.93744
   46    41 S   CM   _C18    70     1.47680   109.66998  -177.01122
   47    46 S   HC   _H20    71     1.08054   123.97919   -60.26666
   48    43 S   CT   _C11    41     1.43650   105.13185     0.37742
   49    48 S   HC   _H4_    42     1.09617   109.48716  -123.39508
   50    46 S   CM   _C19    72     1.32969   111.39509   120.14910
   51    48 S   CM   _C10    43     1.49651   110.63079   113.11550
   52    50 S   CO4  _C20    73     1.46778   106.45861    -0.30901
   53    52 S   O    _O36    74     1.21948   125.55689  -179.77971
   54    50 S   CT   _C21    76     1.47890   129.84543   179.84549
   55    54 S   HC   _H21    77     1.09445   110.57374    89.96063
   56    54 S   HC   _H22    78     1.09555   110.54871   -30.20062
   57    54 S   HC   _H23    79     1.09540   110.58309  -149.84297
   58    51 S   CM   _C9_    44     1.33782   111.59878  -119.90383
   59    41 S   OS   _O37    75     1.43037   112.06199   -62.39305
   60    58 S   CT   _C8_    45     1.49148   124.48525   177.89383
   61    60 S   HC   _H15    46     1.09647   108.84779   107.45618
   62    60 S   HC   _H16    47     1.09544   110.27898  -134.99884
   63    58 S   CT   _C13    60     1.49309   112.93384    -1.18051
   64    63 S   HC   _H17    61     1.09539   111.31208   126.04059
   65    63 S   HC   _H18    62     1.09510   109.88521  -113.82069
   66    60 S   CT   _C7_    48     1.53341   111.65733   -13.83401
   67    66 S   HC   _H13    49     1.09536   109.59585   165.07201
   68    66 S   HC   _H14    50     1.09770   109.49519   -78.12540
   69    38 S   CT   _C12    63     1.49224   121.07900    84.53101
   70    69 S   HC   _H5_    64     1.09625   110.10716   -61.31524
   71    66 S   CT   _C6_    51     1.53053   111.70521    42.81590
   72    71 S   HC   _H11    52     1.09938   108.73993    63.22914
   73    71 S   HC   _H12    53     1.09627   109.50773   179.48642
   74    51 S   CT   _C5_    54     1.50370   124.35793    59.11369
   75    74 S   HC   _H3_    55     1.09853   107.36343   -74.21112
   76    74 S   CT   _C4_    56     1.53029   112.72322    44.52723
   77    76 S   HC   _H8_    57     1.08730   109.64792    61.56977
   78    76 S   HC   _H9_    58     1.08793   109.66163   -58.43857
   79    76 S   HC   _H10    59     1.08770   109.61950  -178.48897
  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   7   5   4   3
  14   5   2   1   1  15   9   9   8   5  10   3   1   9   4  13
   6   7  19   6   2   4   2   1   1  15   1  13   6   5   6   3
   2   8   5   4   2   1   8   4   3   5   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    40    69    39    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    40    43    48    63    69    70    44    39    41    42    46    59  
   38    40    69    39    41  
   36    37  
   37  
    0  
   40    43    48    49    51    58    63    64    65    69    70    44    45    39    41  
   41    42    46    47    50    52    59    40    69  
   43    48    49    51    63    69    70    44    45  
   42    46    47    50    52    53    59    54  
   46    47    50    52    59  
   48    49    51    58    74    63    69    70    44    45  
   45    48    69  
    0  
   47    50    52    53    59    54    55    56    57  
   50    52    59    54  
   49    51    58    60    71    74    75    76    63    64    65    69    70  
   51    58    74    63    69    70  
   52    53    59    54    55    56    57  
   58    60    61    62    66    71    72    73    74    75    76    77    78    79    63    64    65    69    70  
   53    59    54    55    56    57  
   59    54  
   55    56    57    59  
   56    57  
   57  
    0  
   60    61    62    66    67    68    71    74    75    76    63    64    65    69    70  
    0  
   61    62    66    67    68    71    72    73    74    63    64    65    69  
   62    66    67    68    71    63  
   66    67    68    71    63  
   64    65    69    70    66    74  
   65    69    70  
   69    70  
   67    68    71    72    73    74    75    76  
   68    71    72    73    74  
   71    72    73    74  
   70    74  
    0  
   72    73    74    75    76    77    78    79  
   73    74    75    76  
   74    75    76  
   75    76    77    78    79  
   76    77    78    79  
   77    78    79  
   78    79  
   79  
    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   0.387900   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   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   40   3.5500   0.0760   0.133800   2.0020   1.7750   0.023028004  -0.852763146
   41   3.5000   0.0660   0.271400   1.9750   1.7500   0.005000000  -0.741685710
   42   2.4200   0.0150   0.100000   1.3810   1.2100   0.008598240   0.268726247
   43   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   44   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   45   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   46   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   47   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   48   3.5000   0.0660   0.239000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   52   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.0000   0.1700  -0.251400   1.7660   1.5600   0.020110767  -0.896042159
   60   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660  -0.120000   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    39   320.000  1.410
   38    40   549.000  1.340
   38    69   317.000  1.510
   40    43   440.000  1.360
   40    44   510.000  1.338
   43    48   320.000  1.410
   48    49   340.000  1.090
   48    51   317.000  1.510
   48    69   268.000  1.529
   51    58   549.000  1.340
   51    74   317.000  1.510
   58    60   317.000  1.510
   58    63   317.000  1.510
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    66   268.000  1.529
   66    67   340.000  1.090
   66    68   340.000  1.090
   66    71   268.000  1.529
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   268.000  1.529
   74    75   340.000  1.090
   74    76   268.000  1.529
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   63    64   340.000  1.090
   63    65   340.000  1.090
   63    69   268.000  1.529
   69    70   340.000  1.090
   44    45   553.000  0.945
   39    41   320.000  1.380
   41    42   340.000  1.090
   41    46   317.000  1.510
   41    59   320.000  1.380
   46    47   340.000  1.080
   46    50   549.000  1.340
   50    52   320.000  1.462
   50    54   317.000  1.510
   52    53   570.000  1.229
   52    59   214.000  1.327
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   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  112.20000
   29    33    39    85.00000  114.68000
   33    38    40    70.00000  124.00000
   33    38    69    65.00000  117.92700
   33    39    41    60.00000  109.50000
   38    33    34    35.00000  109.50000
   38    40    43    80.00000  120.01400
   38    40    44    80.00000  121.38400
   38    69    48    70.00000  112.02700
   38    69    63    70.00000  112.02700
   38    69    70    35.00000  109.50000
   40    43    48    90.00000  111.18400
   40    44    45    70.00000  107.45700
   43    48    49    35.00000  109.50000
   43    48    51    85.00000  110.90400
   43    48    69    50.00000  109.50000
   48    51    58    70.00000  124.00000
   48    51    74    65.00000  117.92700
   48    69    63    58.35000  112.70000
   48    69    70    37.50000  110.70000
   51    48    49    35.00000  109.50000
   51    58    60    70.00000  124.00000
   51    58    63    70.00000  124.00000
   51    74    71    70.00000  112.02700
   51    74    75    35.00000  109.50000
   51    74    76    70.00000  112.02700
   58    60    61    35.00000  109.50000
   58    60    62    35.00000  109.50000
   58    60    66    70.00000  112.02700
   58    63    64    35.00000  109.50000
   58    63    65    35.00000  109.50000
   58    63    69    70.00000  112.02700
   60    66    67    37.50000  110.70000
   60    66    68    37.50000  110.70000
   60    66    71    58.35000  112.70000
   62    60    61    33.00000  107.80000
   66    60    61    37.50000  110.70000
   66    60    62    37.50000  110.70000
   66    71    72    37.50000  110.70000
   66    71    73    37.50000  110.70000
   66    71    74    58.35000  112.70000
   68    66    67    33.00000  107.80000
   71    66    67    37.50000  110.70000
   71    66    68    37.50000  110.70000
   71    74    75    37.50000  110.70000
   71    74    76    58.35000  112.70000
   73    71    72    33.00000  107.80000
   74    51    58    70.00000  124.00000
   74    71    72    37.50000  110.70000
   74    71    73    37.50000  110.70000
   74    76    77    37.50000  110.70000
   74    76    78    37.50000  110.70000
   74    76    79    37.50000  110.70000
   76    74    75    37.50000  110.70000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   63    58    60    65.00000  117.92700
   63    69    70    37.50000  110.70000
   65    63    64    33.00000  107.80000
   69    38    40    70.00000  124.00000
   69    48    49    37.50000  110.70000
   69    48    51    70.00000  112.02700
   69    63    64    37.50000  110.70000
   69    63    65    37.50000  110.70000
   44    40    43   115.00000  116.36000
   39    33    34    35.00000  109.50000
   39    33    38    85.00000  110.90400
   39    41    42    35.00000  109.50000
   39    41    46    85.00000  110.90400
   39    41    59    92.60000  111.55000
   41    46    47    35.00000  117.00000
   41    46    50    70.00000  124.00000
   41    59    52    95.00000  111.08000
   46    41    42    35.00000  109.50000
   46    50    52    65.00000  118.96000
   46    50    54    70.00000  124.00000
   50    46    47    35.00000  120.00000
   50    52    53    80.00000  123.72100
   50    52    59    90.00000  111.29400
   50    54    55    35.00000  109.50000
   50    54    56    35.00000  109.50000
   50    54    57    35.00000  109.50000
   59    41    42    35.00000  109.50000
   59    41    46    85.00000  110.90400
   59    52    53    83.00000  123.40000
   54    50    52    65.00000  116.34900
   56    54    55    33.00000  107.80000
   57    54    55    33.00000  107.80000
   57    54    56    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    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    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    38    69   0.30250  1.0 1.0
   29    33    38    69  -0.14950 -1.0 2.0
   29    33    38    69   0.36900  1.0 3.0
   29    33    39    41   0.14700  1.0 1.0
   29    33    39    41  -1.16150 -1.0 2.0
   29    33    39    41   0.48700  1.0 3.0
   33    38    40    43   7.00000 -1.0 2.0
   33    38    40    44   7.00000 -1.0 2.0
   33    38    69    48   0.46850  1.0 1.0
   33    38    69    48   0.08550 -1.0 2.0
   33    38    69    48   0.09800  1.0 3.0
   33    38    69    63   0.46850  1.0 1.0
   33    38    69    63   0.08550 -1.0 2.0
   33    38    69    63   0.09800  1.0 3.0
   33    38    69    70   0.34800  1.0 3.0
   33    39    41    42   0.37050  1.0 3.0
   33    39    41    46  -0.77900  1.0 1.0
   33    39    41    46  -0.36900 -1.0 2.0
   33    39    41    46   0.40400  1.0 3.0
   33    39    41    59  -0.53350  1.0 1.0
   33    39    41    59  -0.78350 -1.0 2.0
   33    39    41    59   0.33750  1.0 3.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    38    69   0.34800  1.0 3.0
   34    33    39    41   0.37050  1.0 3.0
   38    33    39    41  -0.77900  1.0 1.0
   38    33    39    41  -0.36900 -1.0 2.0
   38    33    39    41   0.40400  1.0 3.0
   38    40   -43    48  -2.26850  1.0 1.0
   38    40   -43    48   3.39050 -1.0 2.0
   38    40    44    45  -0.66100  1.0 1.0
   38    40    44    45   1.20850 -1.0 2.0
   38    40    44    45  -0.36000  1.0 3.0
   40    38   -69    48   0.09850  1.0 1.0
   40    38   -69    48   0.15250 -1.0 2.0
   40    38   -69    48  -0.50650  1.0 3.0
   40    38    69    63   0.09850  1.0 1.0
   40    38    69    63   0.15250 -1.0 2.0
   40    38    69    63  -0.50650  1.0 3.0
   40    38    69    70   0.00000  1.0 1.0
   40    43    48    49   0.08050  1.0 3.0
   40    43    48    51  -0.48150  1.0 1.0
   40    43    48    51   0.09250 -1.0 2.0
   40    43    48    51  -0.12850  1.0 3.0
   40    43   -48    69  -0.46850  1.0 1.0
   40    43   -48    69   0.09300 -1.0 2.0
   40    43   -48    69  -0.12850  1.0 3.0
   43    40    44    45   2.00000 -1.0 2.0
   43    48    51    58   0.39000  1.0 1.0
   43    48    51    58  -0.05800 -1.0 2.0
   43    48    51    58  -0.55150  1.0 3.0
   43    48    51    74   0.09700  1.0 1.0
   43    48    51    74   0.15600 -1.0 2.0
   43    48    51    74  -0.50800  1.0 3.0
   43    48   -69    38   0.61850  1.0 1.0
   43    48   -69    38  -0.22750 -1.0 2.0
   43    48   -69    38   0.15300  1.0 3.0
   43    48    69    63   0.62750  1.0 1.0
   43    48    69    63  -0.30950 -1.0 2.0
   43    48    69    63   0.27300  1.0 3.0
   43    48    69    70   0.23400  1.0 3.0
   48    51    58    60   7.00000 -1.0 2.0
   48    51   -58    63   7.00000 -1.0 2.0
   48    51    74    71   0.46850  1.0 1.0
   48    51    74    71   0.08550 -1.0 2.0
   48    51    74    71   0.09800  1.0 3.0
   48    51    74    75   0.34800  1.0 3.0
   48    51    74    76   0.46850  1.0 1.0
   48    51    74    76   0.08550 -1.0 2.0
   48    51    74    76   0.09800  1.0 3.0
   49    48    51    58   0.00000  1.0 1.0
   49    48    51    74   0.34800  1.0 3.0
   49    48    69    38   0.15000  1.0 3.0
   49    48    69    63   0.15000  1.0 3.0
   49    48    69    70   0.15000  1.0 3.0
   51    48    69    38   0.31000  1.0 1.0
   51    48    69    38   0.14700 -1.0 2.0
   51    48    69    38   0.07550  1.0 3.0
   51    48   -69    63   0.34400  1.0 1.0
   51    48   -69    63   0.09450 -1.0 2.0
   51    48   -69    63   0.11100  1.0 3.0
   51    48    69    70   0.15000  1.0 3.0
   51    58    60    61   0.00000  1.0 1.0
   51    58    60    62   0.00000  1.0 1.0
   51    58    60    66   0.09850  1.0 1.0
   51    58    60    66   0.15250 -1.0 2.0
   51    58    60    66  -0.50650  1.0 3.0
   51    58    63    64   0.00000  1.0 1.0
   51    58    63    65   0.00000  1.0 1.0
   51    58   -63    69   0.09850  1.0 1.0
   51    58   -63    69   0.15250 -1.0 2.0
   51    58   -63    69  -0.50650  1.0 3.0
   51    74    76    77   0.15000  1.0 3.0
   51    74    76    78   0.15000  1.0 3.0
   51    74    76    79   0.15000  1.0 3.0
   58    51    74    71   0.09850  1.0 1.0
   58    51    74    71   0.15250 -1.0 2.0
   58    51    74    71  -0.50650  1.0 3.0
   58    51    74    75   0.00000  1.0 1.0
   58    51    74    76   0.09850  1.0 1.0
   58    51    74    76   0.15250 -1.0 2.0
   58    51    74    76  -0.50650  1.0 3.0
   58    60    66    67   0.15000  1.0 3.0
   58    60    66    68   0.15000  1.0 3.0
   58    60   -66    71   0.34400  1.0 1.0
   58    60   -66    71   0.09450 -1.0 2.0
   58    60   -66    71   0.11100  1.0 3.0
   58    63    69    38   0.31000  1.0 1.0
   58    63    69    38   0.14700 -1.0 2.0
   58    63    69    38   0.07550  1.0 3.0
   58    63   -69    48   0.34400  1.0 1.0
   58    63   -69    48   0.09450 -1.0 2.0
   58    63   -69    48   0.11100  1.0 3.0
   58    63    69    70   0.15000  1.0 3.0
   60    58    63    64   0.34800  1.0 3.0
   60    58    63    65   0.34800  1.0 3.0
   60    58    63    69   0.46850  1.0 1.0
   60    58    63    69   0.08550 -1.0 2.0
   60    58    63    69   0.09800  1.0 3.0
   60    66    71    72   0.15000  1.0 3.0
   60    66    71    73   0.15000  1.0 3.0
   60    66    71    74   0.56750  1.0 1.0
   60    66    71    74  -0.07550 -1.0 2.0
   60    66    71    74   0.20000  1.0 3.0
   61    60    66    67   0.15000  1.0 3.0
   61    60    66    68   0.15000  1.0 3.0
   61    60    66    71   0.15000  1.0 3.0
   62    60    66    67   0.15000  1.0 3.0
   62    60    66    68   0.15000  1.0 3.0
   62    60    66    71   0.15000  1.0 3.0
   66    71   -74    51   0.34400  1.0 1.0
   66    71   -74    51   0.09450 -1.0 2.0
   66    71   -74    51   0.11100  1.0 3.0
   66    71    74    75   0.15000  1.0 3.0
   66    71    74    76   0.56750  1.0 1.0
   66    71    74    76  -0.07550 -1.0 2.0
   66    71    74    76   0.20000  1.0 3.0
   67    66    71    72   0.15000  1.0 3.0
   67    66    71    73   0.15000  1.0 3.0
   67    66    71    74   0.15000  1.0 3.0
   68    66    71    72   0.15000  1.0 3.0
   68    66    71    73   0.15000  1.0 3.0
   68    66    71    74   0.15000  1.0 3.0
   71    74    76    77   0.15000  1.0 3.0
   71    74    76    78   0.15000  1.0 3.0
   71    74    76    79   0.15000  1.0 3.0
   72    71    74    51   0.15000  1.0 3.0
   72    71    74    75   0.15000  1.0 3.0
   72    71    74    76   0.15000  1.0 3.0
   73    71    74    51   0.15000  1.0 3.0
   73    71    74    75   0.15000  1.0 3.0
   73    71    74    76   0.15000  1.0 3.0
   74    51   -58    60   7.00000 -1.0 2.0
   74    51    58    63   7.00000 -1.0 2.0
   75    74    76    77   0.15000  1.0 3.0
   75    74    76    78   0.15000  1.0 3.0
   75    74    76    79   0.15000  1.0 3.0
   63    58    60    61   0.34800  1.0 3.0
   63    58    60    62   0.34800  1.0 3.0
   63    58    60    66   0.46850  1.0 1.0
   63    58    60    66   0.08550 -1.0 2.0
   63    58    60    66   0.09800  1.0 3.0
   64    63    69    38   0.15000  1.0 3.0
   64    63    69    48   0.15000  1.0 3.0
   64    63    69    70   0.15000  1.0 3.0
   65    63    69    38   0.15000  1.0 3.0
   65    63    69    48   0.15000  1.0 3.0
   65    63    69    70   0.15000  1.0 3.0
   69    38   -40    43   7.00000 -1.0 2.0
   69    38    40    44   7.00000 -1.0 2.0
   69    48   -51    58   0.09850  1.0 1.0
   69    48   -51    58   0.15250 -1.0 2.0
   69    48   -51    58  -0.50650  1.0 3.0
   69    48    51    74   0.46850  1.0 1.0
   69    48    51    74   0.08550 -1.0 2.0
   69    48    51    74   0.09800  1.0 3.0
   44    40    43    48   2.00000 -1.0 2.0
   39    33    38    40   0.39000  1.0 1.0
   39    33    38    40  -0.05800 -1.0 2.0
   39    33    38    40  -0.55150  1.0 3.0
   39    33    38    69   0.09700  1.0 1.0
   39    33    38    69   0.15600 -1.0 2.0
   39    33    38    69  -0.50800  1.0 3.0
   39    41    46    47   0.00000  1.0 1.0
   39    41    46    50   0.39000  1.0 1.0
   39    41    46    50  -0.05800 -1.0 2.0
   39    41    46    50  -0.55150  1.0 3.0
   39    41    59    52  -1.83450  1.0 1.0
   39    41    59    52  -0.02700 -1.0 2.0
   39    41    59    52  -0.20100  1.0 3.0
   41    46   -50    52   7.00000 -1.0 2.0
   41    46    50    54   7.00000 -1.0 2.0
   42    41    46    47   0.33100  1.0 3.0
   42    41    46    50   0.00000  1.0 1.0
   42    41    59    52   0.08050  1.0 3.0
   46    41   -59    52  -0.82050  1.0 1.0
   46    41   -59    52   0.00600 -1.0 2.0
   46    41   -59    52   0.04400  1.0 3.0
   46    50    52    53   1.00000 -1.0 2.0
   46    50   -52    59  -0.56150  1.0 1.0
   46    50   -52    59   2.19150 -1.0 2.0
   46    50    54    55   0.00000  1.0 1.0
   46    50    54    56   0.00000  1.0 1.0
   46    50    54    57   0.00000  1.0 1.0
   47    46    50    52   7.00000 -1.0 2.0
   47    46    50    54   7.00000 -1.0 2.0
   50    52   -59    41   2.00000 -1.0 2.0
   52    50    54    55   0.15000  1.0 3.0
   52    50    54    56   0.15000  1.0 3.0
   52    50    54    57   0.15000  1.0 3.0
   53    52    59    41   3.00000 -1.0 2.0
   59    41    46    47   0.00000  1.0 1.0
   59    41   -46    50   0.39000  1.0 1.0
   59    41   -46    50  -0.05800 -1.0 2.0
   59    41   -46    50  -0.55150  1.0 3.0
   54    50    52    53  -0.64400  1.0 1.0
   54    50    52    53   0.26850 -1.0 2.0
   54    50    52    59  -0.15000  1.0 1.0
   54    50    52    59   0.89550 -1.0 2.0
   54    50    52    59  -0.06900  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
   33    69    38    40   1.10000 -1.0 2.0
   43    44    40    38   1.10000 -1.0 2.0
   48    74    51    58   1.10000 -1.0 2.0
   60    63    58    51   1.10000 -1.0 2.0
   41    47    46    50   1.10000 -1.0 2.0
   52    54    50    46   1.10000 -1.0 2.0
   50    59    52    53  10.50000 -1.0 2.0
END
