* LIGAND DATABASE FILE (OPLS2005)
*
001      84    85    158    247     470
    1     0 S   NP   _N1_     1    28.61917    93.83471   -22.52431
    2     1 S   H    _HN1     2     1.02780    98.49183   -80.88863
    3     1 S   H    _H1_     3     1.02955    89.79083    27.63505
    4     1 S   H    _H2_     4     1.02832    24.19304   163.92083
    5     1 S   CT   _CA1     5     1.50080   134.09960   146.44945
    6     5 S   HC   _HA1     6     1.09577   105.25219    66.65392
    7     5 S   CO3  _C1_     7     1.53836   112.52724   -53.58973
    8     7 S   O2Z  _O11     8     1.26358   115.00844   -41.52853
    9     7 S   O2Z  _O12     9     1.26247   114.95710   137.81768
   10     5 S   CT   _CB1    10     1.53123   107.45761  -175.34453
   11    10 S   HC   HB11    11     1.09812   109.44246   -50.37806
   12    10 S   HC   HB12    12     1.09813   110.44656    66.30543
   13    10 S   CT   _CG1    13     1.52883   112.42489  -171.45803
   14    13 S   HC   HG11    14     1.09582   110.35194   -62.35937
   15    13 S   HC   HG12    15     1.09614   109.86694    56.84671
   16    13 S   C    _CD1    16     1.51689   112.65221   176.91580
   17    16 S   O    _OE1    17     1.22690   123.36821    -8.29971
   18    16 S   N    _N2_    18     1.38612   111.37889   172.33594
   19    18 S   H    _HN2    19     1.01505   118.85638     0.87155
   20    18 S   CT1  _CA2    20     1.46208   123.57876   179.71129
   21    20 S   HC   _HA2    21     1.09696   109.30271    -5.95529
   22    20 S   C    _C2_    22     1.53498   109.03141  -122.07154
   23    22 S   O    _O2_    23     1.23060   122.08163  -155.28626
   24    20 S   CT   _CB2    32     1.53437   111.39313   116.08893
   25    24 S   HC   HB21    33     1.09590   109.51573    59.71390
   26    24 S   HC   HB22    34     1.09481   110.49250   178.54196
   27    22 S   N    _N3_    24     1.38238   113.91987    31.27523
   28    27 S   H    _HN3    25     1.01623   119.40820    -1.81790
   29    24 S   S    _SG2    35     1.82573   111.70131   -60.85692
   30    27 S   CT   _CA3    26     1.45268   123.31721   178.37948
   31    30 S   HC   HA31    27     1.09531   107.33530   -72.20603
   32    30 S   HC   HA32    28     1.09549   108.28073    44.33515
   33    29 S   CT   _C7_    36     1.84560    99.41503   170.39373
   34    33 S   HC   _H3_    37     1.09426   107.21366   -31.26355
   35    30 S   CO3  _C3_    29     1.52943   113.97699   166.68344
   36    35 S   O2Z  _O31    30     1.26367   116.01799     4.97764
   37    35 S   O2Z  _O32    31     1.26406   114.41866  -175.01689
   38    33 S   CM   _C6_    38     1.51452   106.51636  -148.92670
   39    38 S   HC   _H10    39     1.08979   115.56801   -76.69979
   40    33 S   CT   _C8_    78     1.53815   110.66930    87.36860
   41    40 S   HC   _H4_    79     1.09740   109.79710   -55.22033
   42    38 S   CM   _C5_    40     1.34476   127.02581   102.19724
   43    40 S   CO3  _C9_    80     1.54377   114.52740  -173.89632
   44    43 S   O2Z  _O34    81     1.26209   115.94214    31.78407
   45    43 S   O2Z  _O33    82     1.26581   114.83874  -150.09199
   46    40 S   OH   _O35    83     1.43433   110.79635    62.61358
   47    46 S   HO   _H11    84     0.97467   106.72297   164.57448
   48    42 S   CO4  _C10    41     1.48838   119.66777     0.36208
   49    48 S   O    _O36    42     1.22846   119.99175    85.45015
   50    42 S   CT   _C4_    74     1.49405   124.28222  -178.49546
   51    50 S   HC   _H7_    75     1.09477   110.56099   118.28431
   52    50 S   HC   _H8_    76     1.09500   111.91507    -1.81316
   53    50 S   HC   _H9_    77     1.09488   110.35856  -121.74946
   54    48 S   CT   _C11    43     1.51829   116.75513   -97.25676
   55    54 S   HC   _H12    44     1.09376   107.61039   -82.80885
   56    54 S   HC   _H13    45     1.09573   108.99167    34.34201
   57    54 S   CT   _C12    46     1.53312   111.01879   154.93853
   58    57 S   HC   _H14    47     1.09620   107.48888   -53.81181
   59    57 S   HC   _H15    48     1.09764   109.70085    61.45071
   60    57 S   CT   _C13    49     1.53846   113.17039  -175.18102
   61    60 S   HC   _H5_    50     1.09484   108.69927    45.07850
   62    60 S   CO4  _C21    51     1.54177   112.24432   -74.28773
   63    62 S   O    _O38    52     1.23128   122.64537    11.37092
   64    62 S   CT   _C20    53     1.52519   117.31757  -172.17772
   65    64 S   HC   _H22    54     1.09580   108.56820   167.60549
   66    64 S   HC   _H23    55     1.09430   107.80723   -76.46589
   67    64 S   CT   _C19    56     1.53173   112.86528    46.53857
   68    67 S   HC   _H20    57     1.09817   109.20052    72.75684
   69    67 S   HC   _H21    58     1.09667   109.80339  -171.48057
   70    67 S   CT   _C18    59     1.52703   111.07931   -48.48095
   71    70 S   CO4  _C17    60     1.51799   115.88138   167.15052
   72    71 S   O    _O37    61     1.22391   124.64861    40.72505
   73    70 S   CT   _C22    70     1.53747   111.43917   -70.39531
   74    73 S   HC   _H24    71     1.09265   112.63754    59.20934
   75    73 S   HC   _H25    72     1.09669   110.30885   -60.58391
   76    73 S   HC   _H26    73     1.09464   112.33857  -179.16725
   77    71 S   CT   _C16    62     1.51697   111.48091  -140.22505
   78    77 S   HC   _H18    63     1.09374   108.83033   118.09957
   79    77 S   HC   _H19    64     1.09189   111.06220  -119.54733
   80    77 S   CT   _C15    65     1.53451   103.04891     0.13848
   81    80 S   HC   _H16    66     1.09419   110.68865   147.10751
   82    80 S   HC   _H17    67     1.09325   110.84484   -93.44728
   83    60 S   CT   _C14    68     1.53392   111.66610   167.79434
   84    83 S   HC   _H6_    69     1.10443   106.65697    64.18071
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  13   7   2   1   1  13   4   7   5  10   4   2   1   1   1  12
   5   4   2   1   1   9   5   4  11   5   4  16   7  11   5   9
   5   4  13   5   4  14  13   6   7   3   2   1   7   5   4   4
   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    43    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    48    50    40    41    43    44    45    46    47  
   38    39    42    40    41    43    46  
   36    37  
   37  
    0  
   39    42    48    49    54    50    51    52    53    40    41    43    46  
   42    48    50    40  
   41    43    44    45    46    47    42  
   43    44    45    46    47  
   48    49    54    55    56    57    50    51    52    53  
   44    45    46    47  
   45    46  
   46  
   47  
    0  
   49    54    55    56    57    58    59    60    50    51    52    53  
   54    55    56    57    50  
   51    52    53    54  
   52    53  
   53  
    0  
   55    56    57    58    59    60    61    62    83  
   56    57    58    59    60  
   57    58    59    60  
   58    59    60    61    62    63    64    70    80    83    84  
   59    60    61    62    83  
   60    61    62    83  
   61    62    63    64    65    66    67    70    71    77    80    81    82    83    84    73  
   62    63    64    70    80    83    84  
   63    64    65    66    67    68    69    70    80    83    84  
   64    65    66    67    83  
   65    66    67    68    69    70    71    83    73  
   66    67    68    69    70  
   67    68    69    70  
   68    69    70    71    72    77    80    83    84    73    74    75    76  
   69    70    71    83    73  
   70    71    83    73  
   71    72    77    78    79    80    81    82    83    84    73    74    75    76  
   72    77    78    79    80    81    82    83    84    73    74    75    76  
   77    78    79    80    83    73  
   74    75    76    77    80    83    84  
   75    76    83  
   76    83  
   83  
   78    79    80    81    82    83    84  
   79    80    81    82    83  
   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  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.105000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   42   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   47   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   50   3.5000   0.0660  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   56   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   71   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   72   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   79   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   80   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   84   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    40   268.000  1.529
   38    39   340.000  1.080
   38    42   549.000  1.340
   42    48   320.000  1.462
   42    50   317.000  1.510
   48    49   570.000  1.229
   48    54   317.000  1.522
   54    55   340.000  1.090
   54    56   340.000  1.090
   54    57   268.000  1.529
   57    58   340.000  1.090
   57    59   340.000  1.090
   57    60   268.000  1.529
   60    61   340.000  1.090
   60    62   317.000  1.522
   60    83   268.000  1.529
   62    63   570.000  1.229
   62    64   317.000  1.522
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   268.000  1.529
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   268.000  1.529
   70    71   317.000  1.522
   70    83   268.000  1.529
   70    73   268.000  1.529
   71    72   570.000  1.229
   71    77   317.000  1.522
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   268.000  1.529
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   268.000  1.529
   83    84   340.000  1.090
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   50    51   340.000  1.090
   50    52   340.000  1.090
   50    53   340.000  1.090
   40    41   340.000  1.090
   40    43   317.000  1.522
   40    46   320.000  1.410
   43    44   656.000  1.250
   43    45   656.000  1.250
   46    47   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    40    75.00000  111.63000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    37.50000  110.70000
   33    40    43    70.00000  109.69300
   33    40    46    50.00000  109.50000
   38    33    34    35.00000  109.50000
   38    42    48    65.00000  118.96000
   38    42    50    70.00000  124.00000
   42    38    39    35.00000  120.00000
   42    48    49    80.00000  123.72100
   42    48    54    65.00000  118.62400
   42    50    51    35.00000  109.50000
   42    50    52    35.00000  109.50000
   42    50    53    35.00000  109.50000
   48    54    55    35.00000  109.50000
   48    54    56    35.00000  109.50000
   48    54    57    63.00000  111.10000
   54    48    49    80.00000  120.40000
   54    57    58    37.50000  110.70000
   54    57    59    37.50000  110.70000
   54    57    60    58.35000  112.70000
   56    54    55    33.00000  107.80000
   57    54    55    37.50000  110.70000
   57    54    56    37.50000  110.70000
   57    60    61    37.50000  110.70000
   57    60    62    63.00000  111.10000
   57    60    83    58.35000  112.70000
   59    57    58    33.00000  107.80000
   60    57    58    37.50000  110.70000
   60    57    59    37.50000  110.70000
   60    62    63    80.00000  120.40000
   60    62    64    70.00000  116.00000
   60    83    70    58.35000  112.70000
   60    83    80    58.35000  112.70000
   60    83    84    37.50000  110.70000
   62    60    61    35.00000  109.50000
   62    64    65    35.00000  109.50000
   62    64    66    35.00000  109.50000
   62    64    67    63.00000  111.10000
   64    62    63    80.00000  120.40000
   64    67    68    37.50000  110.70000
   64    67    69    37.50000  110.70000
   64    67    70    58.35000  112.70000
   66    64    65    33.00000  107.80000
   67    64    65    37.50000  110.70000
   67    64    66    37.50000  110.70000
   67    70    71    63.00000  111.10000
   67    70    83    58.35000  112.70000
   67    70    73    58.35000  112.70000
   69    67    68    33.00000  107.80000
   70    67    68    37.50000  110.70000
   70    67    69    37.50000  110.70000
   70    71    72    80.00000  120.40000
   70    71    77    70.00000  116.00000
   70    83    80    58.35000  112.70000
   70    83    84    37.50000  110.70000
   70    73    74    37.50000  110.70000
   70    73    75    37.50000  110.70000
   70    73    76    37.50000  110.70000
   71    77    78    35.00000  109.50000
   71    77    79    35.00000  109.50000
   71    77    80    63.00000  111.10000
   77    71    72    80.00000  120.40000
   77    80    81    37.50000  110.70000
   77    80    82    37.50000  110.70000
   77    80    83    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    37.50000  110.70000
   80    77    79    37.50000  110.70000
   80    83    84    37.50000  110.70000
   82    80    81    33.00000  107.80000
   83    60    61    37.50000  110.70000
   83    60    62    63.00000  111.10000
   83    70    71    63.00000  111.10000
   83    80    81    37.50000  110.70000
   83    80    82    37.50000  110.70000
   73    70    71    63.00000  111.10000
   73    70    83    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   50    42    48    65.00000  116.34900
   52    50    51    33.00000  107.80000
   53    50    51    33.00000  107.80000
   53    50    52    33.00000  107.80000
   40    33    34    37.50000  110.70000
   40    33    38    70.00000  112.02700
   40    43    44    70.00000  117.00000
   40    43    45    70.00000  117.00000
   40    46    47    55.00000  108.50000
   43    40    41    35.00000  109.50000
   45    43    44    80.00000  126.00000
   46    40    41    35.00000  109.50000
   46    40    43    95.00000  109.52300
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.00000  1.0 1.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    43   0.56750  1.0 1.0
   29    33    40    43  -0.07550 -1.0 2.0
   29    33    40    43   0.20000  1.0 3.0
   29    33    40    46   0.56750  1.0 1.0
   29    33    40    46  -0.07550 -1.0 2.0
   29    33    40    46   0.20000  1.0 3.0
   33    38    42    48   7.00000 -1.0 2.0
   33    38    42    50   7.00000 -1.0 2.0
   33    40    43    44   0.41150 -1.0 2.0
   33    40    43    45   0.41150 -1.0 2.0
   33    40    46    47  -0.11600  1.0 1.0
   33    40    46    47  -0.09450 -1.0 2.0
   33    40    46    47   0.21250  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    43  -0.11250  1.0 3.0
   34    33    40    46   0.23400  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    43  -0.98800  1.0 1.0
   38    33    40    43   0.48800 -1.0 2.0
   38    33    40    43   0.76800  1.0 3.0
   38    33    40    46   1.05650  1.0 1.0
   38    33    40    46   0.15600 -1.0 2.0
   38    33    40    46   0.53150  1.0 3.0
   38    42    48    49   1.00000 -1.0 2.0
   38    42    48    54  -0.33500  1.0 1.0
   38    42    48    54   1.06600 -1.0 2.0
   38    42    48    54  -0.14000  1.0 3.0
   38    42    50    51   0.00000  1.0 1.0
   38    42    50    52   0.00000  1.0 1.0
   38    42    50    53   0.00000  1.0 1.0
   39    38    42    48   7.00000 -1.0 2.0
   39    38    42    50   7.00000 -1.0 2.0
   42    48    54    55   0.00000  1.0 1.0
   42    48    54    56   0.00000  1.0 1.0
   42    48    54    57   0.65300  1.0 1.0
   42    48    54    57  -0.03850 -1.0 2.0
   42    48    54    57   0.33900  1.0 3.0
   48    42    50    51   0.15000  1.0 3.0
   48    42    50    52   0.15000  1.0 3.0
   48    42    50    53   0.15000  1.0 3.0
   48    54    57    58  -0.11250  1.0 3.0
   48    54    57    59  -0.11250  1.0 3.0
   48    54    57    60  -0.95700  1.0 1.0
   48    54    57    60  -0.18200 -1.0 2.0
   48    54    57    60   0.29450  1.0 3.0
   49    48    54    55   0.00000  1.0 1.0
   49    48    54    56   0.00000  1.0 1.0
   49    48    54    57   0.30150 -1.0 2.0
   54    57    60    61   0.15000  1.0 3.0
   54    57    60    62  -0.95700  1.0 1.0
   54    57    60    62  -0.18200 -1.0 2.0
   54    57    60    62   0.29450  1.0 3.0
   54    57    60    83   0.56750  1.0 1.0
   54    57    60    83  -0.07550 -1.0 2.0
   54    57    60    83   0.20000  1.0 3.0
   55    54    57    58   0.15000  1.0 3.0
   55    54    57    59   0.15000  1.0 3.0
   55    54    57    60   0.15000  1.0 3.0
   56    54    57    58   0.15000  1.0 3.0
   56    54    57    59   0.15000  1.0 3.0
   56    54    57    60   0.15000  1.0 3.0
   57    60    62    63   0.30150 -1.0 2.0
   57    60    62    64   0.60050  1.0 1.0
   57    60    62    64   0.05600 -1.0 2.0
   57    60    62    64   0.26150  1.0 3.0
   57    60    83    70   0.56750  1.0 1.0
   57    60    83    70  -0.07550 -1.0 2.0
   57    60    83    70   0.20000  1.0 3.0
   57    60    83    80   0.56750  1.0 1.0
   57    60    83    80  -0.07550 -1.0 2.0
   57    60    83    80   0.20000  1.0 3.0
   57    60    83    84   0.15000  1.0 3.0
   58    57    60    61   0.15000  1.0 3.0
   58    57    60    62  -0.11250  1.0 3.0
   58    57    60    83   0.15000  1.0 3.0
   59    57    60    61   0.15000  1.0 3.0
   59    57    60    62  -0.11250  1.0 3.0
   59    57    60    83   0.15000  1.0 3.0
   60    62    64    65   0.00000  1.0 1.0
   60    62    64    66   0.00000  1.0 1.0
   60    62    64    67   0.60050  1.0 1.0
   60    62    64    67   0.05600 -1.0 2.0
   60    62    64    67   0.26150  1.0 3.0
   61    60    62    63   0.00000  1.0 1.0
   61    60    62    64   0.00000  1.0 1.0
   61    60    83    70   0.15000  1.0 3.0
   61    60    83    80   0.15000  1.0 3.0
   61    60    83    84   0.15000  1.0 3.0
   62    60    83    70  -0.95700  1.0 1.0
   62    60    83    70  -0.18200 -1.0 2.0
   62    60    83    70   0.29450  1.0 3.0
   62    60    83    80  -0.95700  1.0 1.0
   62    60    83    80  -0.18200 -1.0 2.0
   62    60    83    80   0.29450  1.0 3.0
   62    60    83    84  -0.11250  1.0 3.0
   62    64    67    68  -0.11250  1.0 3.0
   62    64    67    69  -0.11250  1.0 3.0
   62    64   -67    70  -0.95700  1.0 1.0
   62    64   -67    70  -0.18200 -1.0 2.0
   62    64   -67    70   0.29450  1.0 3.0
   63    62    64    65   0.00000  1.0 1.0
   63    62    64    66   0.00000  1.0 1.0
   63    62    64    67   0.30150 -1.0 2.0
   64    67    70    71  -0.95700  1.0 1.0
   64    67    70    71  -0.18200 -1.0 2.0
   64    67    70    71   0.29450  1.0 3.0
   64    67    70    83   0.56750  1.0 1.0
   64    67    70    83  -0.07550 -1.0 2.0
   64    67    70    83   0.20000  1.0 3.0
   64    67    70    73   0.56750  1.0 1.0
   64    67    70    73  -0.07550 -1.0 2.0
   64    67    70    73   0.20000  1.0 3.0
   65    64    67    68   0.15000  1.0 3.0
   65    64    67    69   0.15000  1.0 3.0
   65    64    67    70   0.15000  1.0 3.0
   66    64    67    68   0.15000  1.0 3.0
   66    64    67    69   0.15000  1.0 3.0
   66    64    67    70   0.15000  1.0 3.0
   67    70    71    72   0.30150 -1.0 2.0
   67    70    71    77   0.60050  1.0 1.0
   67    70    71    77   0.05600 -1.0 2.0
   67    70    71    77   0.26150  1.0 3.0
   67    70   -83    60   0.56750  1.0 1.0
   67    70   -83    60  -0.07550 -1.0 2.0
   67    70   -83    60   0.20000  1.0 3.0
   67    70    83    80   0.56750  1.0 1.0
   67    70    83    80  -0.07550 -1.0 2.0
   67    70    83    80   0.20000  1.0 3.0
   67    70    83    84   0.15000  1.0 3.0
   67    70    73    74   0.15000  1.0 3.0
   67    70    73    75   0.15000  1.0 3.0
   67    70    73    76   0.15000  1.0 3.0
   68    67    70    71  -0.11250  1.0 3.0
   68    67    70    83   0.15000  1.0 3.0
   68    67    70    73   0.15000  1.0 3.0
   69    67    70    71  -0.11250  1.0 3.0
   69    67    70    83   0.15000  1.0 3.0
   69    67    70    73   0.15000  1.0 3.0
   70    71    77    78   0.00000  1.0 1.0
   70    71    77    79   0.00000  1.0 1.0
   70    71   -77    80   0.60050  1.0 1.0
   70    71   -77    80   0.05600 -1.0 2.0
   70    71   -77    80   0.26150  1.0 3.0
   71    70    83    60  -0.95700  1.0 1.0
   71    70    83    60  -0.18200 -1.0 2.0
   71    70    83    60   0.29450  1.0 3.0
   71    70   -83    80  -0.95700  1.0 1.0
   71    70   -83    80  -0.18200 -1.0 2.0
   71    70   -83    80   0.29450  1.0 3.0
   71    70    83    84  -0.11250  1.0 3.0
   71    70    73    74  -0.11250  1.0 3.0
   71    70    73    75  -0.11250  1.0 3.0
   71    70    73    76  -0.11250  1.0 3.0
   71    77    80    81  -0.11250  1.0 3.0
   71    77    80    82  -0.11250  1.0 3.0
   71    77   -80    83  -0.95700  1.0 1.0
   71    77   -80    83  -0.18200 -1.0 2.0
   71    77   -80    83   0.29450  1.0 3.0
   72    71    77    78   0.00000  1.0 1.0
   72    71    77    79   0.00000  1.0 1.0
   72    71    77    80   0.30150 -1.0 2.0
   77    80    83    60   0.56750  1.0 1.0
   77    80    83    60  -0.07550 -1.0 2.0
   77    80    83    60   0.20000  1.0 3.0
   77    80   -83    70   0.56750  1.0 1.0
   77    80   -83    70  -0.07550 -1.0 2.0
   77    80   -83    70   0.20000  1.0 3.0
   77    80    83    84   0.15000  1.0 3.0
   78    77    80    81   0.15000  1.0 3.0
   78    77    80    82   0.15000  1.0 3.0
   78    77    80    83   0.15000  1.0 3.0
   79    77    80    81   0.15000  1.0 3.0
   79    77    80    82   0.15000  1.0 3.0
   79    77    80    83   0.15000  1.0 3.0
   81    80    83    60   0.15000  1.0 3.0
   81    80    83    70   0.15000  1.0 3.0
   81    80    83    84   0.15000  1.0 3.0
   82    80    83    60   0.15000  1.0 3.0
   82    80    83    70   0.15000  1.0 3.0
   82    80    83    84   0.15000  1.0 3.0
   83    60    62    63   0.30150 -1.0 2.0
   83    60   -62    64   0.60050  1.0 1.0
   83    60   -62    64   0.05600 -1.0 2.0
   83    60   -62    64   0.26150  1.0 3.0
   83    70    71    72   0.30150 -1.0 2.0
   83    70   -71    77   0.60050  1.0 1.0
   83    70   -71    77   0.05600 -1.0 2.0
   83    70   -71    77   0.26150  1.0 3.0
   83    70    73    74   0.15000  1.0 3.0
   83    70    73    75   0.15000  1.0 3.0
   83    70    73    76   0.15000  1.0 3.0
   73    70    71    72   0.30150 -1.0 2.0
   73    70    71    77   0.60050  1.0 1.0
   73    70    71    77   0.05600 -1.0 2.0
   73    70    71    77   0.26150  1.0 3.0
   73    70    83    60   0.56750  1.0 1.0
   73    70    83    60  -0.07550 -1.0 2.0
   73    70    83    60   0.20000  1.0 3.0
   73    70    83    80   0.56750  1.0 1.0
   73    70    83    80  -0.07550 -1.0 2.0
   73    70    83    80   0.20000  1.0 3.0
   73    70    83    84   0.15000  1.0 3.0
   50    42    48    49  -0.64400  1.0 1.0
   50    42    48    49   0.26850 -1.0 2.0
   50    42    48    54   0.25700  1.0 1.0
   50    42    48    54   0.66200 -1.0 2.0
   50    42    48    54   0.04450  1.0 3.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42   0.09850  1.0 1.0
   40    33    38    42   0.15250 -1.0 2.0
   40    33    38    42  -0.50650  1.0 3.0
   41    40    43    44   0.00000  1.0 1.0
   41    40    43    45   0.00000  1.0 1.0
   41    40    46    47   0.19450  1.0 3.0
   43    40    46    47   0.91850  1.0 1.0
   43    40    46    47   0.57950  1.0 3.0
   46    40    43    44   0.30150 -1.0 2.0
   46    40    43    45   0.30150 -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
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    42  15.00000 -1.0 2.0
   48    50    42    38  15.00000 -1.0 2.0
   42    54    48    49  10.50000 -1.0 2.0
   60    64    62    63  10.50000 -1.0 2.0
   70    77    71    72  10.50000 -1.0 2.0
   44    40    43    45  10.50000 -1.0 2.0
END
