* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    154    244     463
    1     0 S   NP   _N1_     1    28.73678    96.06719   -24.73549
    2     1 S   H    _HN1     2     1.02828    33.99904   176.80041
    3     1 S   H    _H1_     3     1.02786   112.42522   -94.20235
    4     1 S   H    _H2_     4     1.02949    73.85370     9.41342
    5     1 S   CT   _CA1     5     1.50113   130.59675   112.70069
    6     5 S   HC   _HA1     6     1.09572   105.19329    91.77486
    7     5 S   CO3  _C1_     7     1.53789   112.47565   -28.46264
    8     7 S   O2Z  _O11     8     1.26373   115.00645   -42.18824
    9     7 S   O2Z  _O12     9     1.26240   114.95150   136.95009
   10     5 S   CT   _CB1    10     1.53080   107.42100  -150.23022
   11    10 S   HC   HB11    11     1.09833   109.37709   -49.60669
   12    10 S   HC   HB12    12     1.09812   110.44423    67.00553
   13    10 S   CT   _CG1    13     1.52990   112.60593  -170.57836
   14    13 S   HC   HG11    14     1.09580   110.63849   -65.72101
   15    13 S   HC   HG12    15     1.09671   109.77649    53.50949
   16    13 S   C    _CD1    16     1.51801   112.22269   173.97416
   17    16 S   O    _OE1    17     1.22731   123.28535     7.32834
   18    16 S   N    _N2_    18     1.38654   111.67177  -172.76139
   19    18 S   H    _HN2    19     1.01579   118.93921     1.78290
   20    18 S   CT1  _CA2    20     1.46203   123.41181   177.46611
   21    20 S   HC   _HA2    21     1.09736   109.34344     3.75776
   22    20 S   C    _C2_    22     1.53585   108.74353  -111.74510
   23    22 S   O    _O2_    23     1.23068   122.24729  -148.71903
   24    20 S   CT   _CB2    32     1.53348   111.55053   125.76393
   25    24 S   HC   HB21    33     1.09509   109.84712    55.88315
   26    24 S   HC   HB22    34     1.09511   110.18138   175.05755
   27    22 S   N    _N3_    24     1.38319   113.77401    38.77291
   28    27 S   H    _HN3    25     1.01575   119.59846    -3.31192
   29    24 S   S    _SG2    35     1.82688   111.52813   -64.99816
   30    27 S   CT   _CA3    26     1.45285   123.22150   177.13590
   31    30 S   HC   HA31    27     1.09549   107.51376   -64.57712
   32    30 S   HC   HA32    28     1.09557   107.98321    51.86285
   33    29 S   CT   _C11    36     1.83003    99.70258  -172.90544
   34    33 S   HC   _H7_    37     1.09676   107.04569    57.57970
   35    30 S   CO3  _C3_    29     1.52961   114.07824   173.86563
   36    35 S   O2Z  _O31    30     1.26377   116.07612    -0.41401
   37    35 S   O2Z  _O32    31     1.26429   114.41038   179.63955
   38    33 S   CT   _C10    38     1.53597   113.65464   -66.40041
   39    38 S   HC   _H6_    39     1.09555   110.86833   -25.36115
   40    33 S   CT   _C12    50     1.52891   110.48028   178.21655
   41    40 S   HC   _H8_    51     1.09675   112.14883    45.08153
   42    38 S   CT   _C9_    40     1.55264   106.59528  -146.63181
   43    42 S   HC   _H5_    41     1.09792   111.25580  -116.31747
   44    40 S   OH   _O34    52     1.41890   112.23614   -77.16529
   45    44 S   HO   _H18    53     0.97222   108.53750   -53.06120
   46    38 S   OH   _O35    81     1.42353   110.90345    93.46159
   47    46 S   HO   _H19    82     0.97251   108.25152    60.07925
   48    42 S   CM   _C5_    42     1.51382   112.28410   123.03420
   49    48 S   CM   _C6_    43     1.34158   121.00261  -118.03852
   50    49 S   HC   _H17    44     1.08202   123.78164   175.58390
   51    48 S   CT   _C4_    77     1.50156   117.71549    62.60642
   52    51 S   HC   _H14    78     1.09362   111.24254   -65.46694
   53    51 S   HC   _H15    79     1.09543   111.86215   174.29738
   54    51 S   HC   _H16    80     1.09489   110.12861    54.88514
   55    49 S   OS   _O33    45     1.36872   126.18462    -3.76629
   56    55 S   CO   _C7_    46     1.43537   114.25413   -20.97635
   57    56 S   HC   _H3_    47     1.09647   107.26792   167.42825
   58    42 S   CT   _C8_    48     1.54335   104.49593     1.19877
   59    58 S   HC   _H4_    49     1.10021   108.47584   -90.88118
   60    56 S   OS1  _O36    54     1.43647   112.20341   -73.35069
   61    60 S   CO1  _C13    55     1.43261   113.03357   -68.37966
   62    61 S   HC   _H9_    56     1.09779   108.96018    49.09683
   63    61 S   CT   _C14    57     1.53358   107.30051   168.22266
   64    63 S   HC   _H10    58     1.09681   109.99770    52.64970
   65    63 S   CT   _C15    59     1.53084   111.18300   174.59097
   66    65 S   HC   _H11    60     1.09667   110.23577    73.60358
   67    63 S   OH5  _O41    75     1.42947   109.97198   -64.07224
   68    67 S   HO   _H25    76     0.97229   108.21102   -59.85856
   69    65 S   CT   _C16    61     1.53193   111.32709   -49.07002
   70    69 S   HC   _H12    62     1.09704   109.05715   -71.43974
   71    65 S   OH5  _O40    73     1.42939   109.64398  -170.51788
   72    71 S   HO   _H24    74     0.97240   108.15313    60.72061
   73    69 S   CT   _C17    63     1.53248   110.67387    49.79104
   74    73 S   HC   _H13    64     1.09835   110.93468    64.19340
   75    69 S   OH5  _O39    71     1.42597   109.69149   171.71857
   76    75 S   HO   _H23    72     0.97255   108.20845   -57.86477
   77    61 S   OS1  _O37    65     1.42840   110.58935   -72.02284
   78    73 S   CT   _C18    66     1.52979   111.54074  -175.01587
   79    78 S   HC   _H20    67     1.09501   111.01095    69.44158
   80    78 S   HC   _H21    68     1.09397   111.56552   -52.98204
   81    78 S   OH5  _O38    69     1.42503   109.01784  -171.91752
   82    81 S   HO   _H22    70     0.97244   107.02279  -178.40812
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  15   8   2   1   1  14   7  13   6  17   7   4   1   3   1  10
  10   3   5   2   1   1   6   8   4   3   1   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    42    58    40    41    44    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    48    56    58    59    40    41    44    45    46    47  
   38    39    42    58    40    41    44    46  
   36    37  
   37  
    0  
   39    42    43    48    49    56    58    59    40    41    44    51    46    47  
   42    43    48    58    40    46    47  
   41    44    45    60    46    42    43    48    55    56    57    58    59  
   44    45    42    56    58    59  
   43    48    49    50    55    56    57    58    59    44    60    51    52    53    54    46    47  
   48    49    56    58    59    51    46  
   45    56    58    59  
   58  
   47    48    58  
    0  
   49    50    55    56    58    59    51    52    53    54  
   50    55    56    57    58    60    51    52    53    54  
   55    56    51  
   52    53    54    55    58  
   53    54  
   54  
    0  
   56    57    58    59    60    61  
   57    58    59    60    61    62    63    77  
   58    59    60    61  
   59    60    61  
   60  
   61    62    63    64    65    73    77    67  
   62    63    64    65    66    69    73    74    77    78    71    67    68  
   63    64    65    73    77    67  
   64    65    66    69    70    73    77    75    71    72    67    68  
   65    66    69    77    71    67    68  
   66    69    70    73    74    77    78    75    76    71    72    67    68  
   69    70    73    75    71    72    67  
   68    69    71    77  
    0  
   70    73    74    77    78    79    80    81    75    76    71    72  
   73    74    77    78    75    76    71  
   72    73    75  
    0  
   74    77    78    79    80    81    82    75    76  
   77    78    79    80    81    75  
   76    77    78  
    0  
   78    79    80    81  
   79    80    81    82  
   80    81    82  
   81    82  
   82  
    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   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   45   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   49   3.5500   0.0760  -0.030000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.8500   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   56   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   61   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.5000   0.0300   0.060000   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   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   68   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   69   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   78   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   82   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   268.000  1.529
   38    39   340.000  1.090
   38    42   268.000  1.529
   38    46   320.000  1.410
   42    43   340.000  1.090
   42    48   317.000  1.510
   42    58   268.000  1.529
   48    49   549.000  1.340
   48    51   317.000  1.510
   49    50   340.000  1.080
   49    55   440.000  1.360
   55    56   320.000  1.380
   56    57   340.000  1.090
   56    58   250.000  1.527
   56    60   320.000  1.380
   58    59   340.000  1.090
   58    40   268.000  1.529
   40    41   340.000  1.090
   40    44   320.000  1.410
   44    45   553.000  0.945
   60    61   370.000  1.399
   61    62   360.000  1.097
   61    63   255.000  1.525
   61    77   370.000  1.399
   63    64   340.000  1.090
   63    65   268.000  1.529
   63    67   355.000  1.421
   65    66   340.000  1.090
   65    69   268.000  1.529
   65    71   355.000  1.421
   69    70   340.000  1.090
   69    73   268.000  1.529
   69    75   355.000  1.421
   73    74   340.000  1.090
   73    77   335.000  1.422
   73    78   268.000  1.529
   78    79   340.000  1.090
   78    80   340.000  1.090
   78    81   355.000  1.421
   81    82   580.000  0.967
   75    76   580.000  0.967
   71    72   580.000  0.967
   67    68   580.000  0.967
   51    52   340.000  1.090
   51    53   340.000  1.090
   51    54   340.000  1.090
   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  111.63000
   29    33    40    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    42    58.35000  112.70000
   33    38    46    50.00000  109.50000
   33    40    58    58.35000  112.70000
   33    40    41    37.50000  110.70000
   33    40    44    50.00000  109.50000
   38    33    34    37.50000  110.70000
   38    42    43    37.50000  110.70000
   38    42    48    70.00000  112.02700
   38    42    58    58.35000  112.70000
   38    46    47    55.00000  108.50000
   42    38    39    37.50000  110.70000
   42    48    49    70.00000  124.00000
   42    48    51    65.00000  117.92700
   42    58    56    75.00000  109.43000
   42    58    59    37.50000  110.70000
   42    58    40    58.35000  112.70000
   48    42    43    35.00000  109.50000
   48    49    50    35.00000  120.00000
   48    49    55    80.00000  120.01400
   48    51    52    35.00000  109.50000
   48    51    53    35.00000  109.50000
   48    51    54    35.00000  109.50000
   49    55    56    85.00000  113.97000
   55    49    50    55.00000  109.52600
   55    56    57    35.00000  109.50000
   55    56    58    90.00000  108.56700
   55    56    60    92.60000  111.55000
   56    58    59    45.00000  108.72000
   56    58    40    75.00000  109.43000
   56    60    61    90.00000  112.10700
   58    42    43    37.50000  110.70000
   58    42    48    70.00000  112.02700
   58    56    57    45.00000  112.01100
   58    40    41    37.50000  110.70000
   58    40    44    50.00000  109.50000
   40    33    34    37.50000  110.70000
   40    33    38    58.35000  112.70000
   40    58    59    37.50000  110.70000
   40    44    45    55.00000  108.50000
   44    40    41    35.00000  109.50000
   60    56    57    35.00000  109.50000
   60    56    58    90.00000  108.56700
   60    61    62    60.00000  105.75400
   60    61    63    90.00000  109.70700
   60    61    77   110.00000  113.16000
   61    63    64    45.00000  109.54000
   61    63    65    70.00000  111.10000
   61    63    67    90.00000  109.42000
   61    77    73    90.00000  112.10700
   63    61    62    45.00000  111.65000
   63    65    66    37.50000  110.70000
   63    65    69    58.35000  112.70000
   63    65    71    90.00000  111.45300
   63    67    68    65.00000  108.53500
   65    63    64    37.50000  110.70000
   65    69    70    37.50000  110.70000
   65    69    73    58.35000  112.70000
   65    69    75    90.00000  111.45300
   65    71    72    65.00000  108.53500
   69    65    66    37.50000  110.70000
   69    73    74    37.50000  110.70000
   69    73    77    95.00000  107.88500
   69    73    78    58.35000  112.70000
   69    75    76    65.00000  108.53500
   73    69    70    37.50000  110.70000
   73    78    79    37.50000  110.70000
   73    78    80    37.50000  110.70000
   73    78    81    90.00000  111.45300
   77    61    62    60.00000  105.75400
   77    61    63    90.00000  109.70700
   77    73    74    55.00000  108.98800
   78    73    74    37.50000  110.70000
   78    73    77    95.00000  107.88500
   78    81    82    65.00000  108.53500
   80    78    79    33.00000  107.80000
   81    78    79    60.00000  109.39000
   81    78    80    60.00000  109.39000
   75    69    70    60.00000  109.39000
   75    69    73    90.00000  111.45300
   71    65    66    60.00000  109.39000
   71    65    69    90.00000  111.45300
   67    63    64    60.00000  109.39000
   67    63    65    90.00000  111.45300
   51    48    49    70.00000  124.00000
   53    51    52    33.00000  107.80000
   54    51    52    33.00000  107.80000
   54    51    53    33.00000  107.80000
   46    38    39    35.00000  109.50000
   46    38    42    50.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    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   0.01700  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   0.15000  1.0 3.0
   29    33    38    42   0.44750  1.0 1.0
   29    33    38    42  -0.17800 -1.0 2.0
   29    33    38    42   0.20200  1.0 3.0
   29    33    38    46   0.56750  1.0 1.0
   29    33    38    46  -0.07550 -1.0 2.0
   29    33    38    46   0.20000  1.0 3.0
   29    33    40    58   0.44750  1.0 1.0
   29    33    40    58  -0.17800 -1.0 2.0
   29    33    40    58   0.20200  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.56750  1.0 1.0
   29    33    40    44  -0.07550 -1.0 2.0
   29    33    40    44   0.20000  1.0 3.0
   33    38    42    43   0.15000  1.0 3.0
   33    38    42    48   0.34400  1.0 1.0
   33    38    42    48   0.09450 -1.0 2.0
   33    38    42    48   0.11100  1.0 3.0
   33    38   -42    58   0.56750  1.0 1.0
   33    38   -42    58  -0.07550 -1.0 2.0
   33    38   -42    58   0.20000  1.0 3.0
   33    38    46    47  -0.11600  1.0 1.0
   33    38    46    47  -0.09450 -1.0 2.0
   33    38    46    47   0.21250  1.0 3.0
   33    40    44    45  -0.11600  1.0 1.0
   33    40    44    45  -0.09450 -1.0 2.0
   33    40    44    45   0.21250  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    42   0.15000  1.0 3.0
   34    33    38    46   0.23400  1.0 3.0
   34    33    40    58   0.15000  1.0 3.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    44   0.23400  1.0 3.0
   38    33   -40    58   0.56750  1.0 1.0
   38    33   -40    58  -0.07550 -1.0 2.0
   38    33   -40    58   0.20000  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    44   0.86500  1.0 1.0
   38    33    40    44  -0.17500 -1.0 2.0
   38    33    40    44   0.20800  1.0 3.0
   38    42    48    49   0.09850  1.0 1.0
   38    42    48    49   0.15250 -1.0 2.0
   38    42    48    49  -0.50650  1.0 3.0
   38    42    48    51   0.46850  1.0 1.0
   38    42    48    51   0.08550 -1.0 2.0
   38    42    48    51   0.09800  1.0 3.0
   38    42    58    56   3.97050  1.0 1.0
   38    42    58    59   0.15000  1.0 3.0
   38    42   -58    40   0.56750  1.0 1.0
   38    42   -58    40  -0.07550 -1.0 2.0
   38    42   -58    40   0.20000  1.0 3.0
   39    38    42    43   0.15000  1.0 3.0
   39    38    42    48   0.15000  1.0 3.0
   39    38    42    58   0.15000  1.0 3.0
   39    38    46    47   0.19450  1.0 3.0
   42    38    46    47  -0.11600  1.0 1.0
   42    38    46    47  -0.09450 -1.0 2.0
   42    38    46    47   0.21250  1.0 3.0
   42    48    49    50   7.00000 -1.0 2.0
   42    48    49    55   7.00000 -1.0 2.0
   42    48    51    52   0.34800  1.0 3.0
   42    48    51    53   0.34800  1.0 3.0
   42    48    51    54   0.34800  1.0 3.0
   42    58   -40    33   0.56750  1.0 1.0
   42    58   -40    33  -0.07550 -1.0 2.0
   42    58   -40    33   0.20000  1.0 3.0
   42    58    40    41   0.15000  1.0 3.0
   42    58    40    44   0.86500  1.0 1.0
   42    58    40    44  -0.17500 -1.0 2.0
   42    58    40    44   0.20800  1.0 3.0
   43    42    48    49   0.00000  1.0 1.0
   43    42    48    51   0.34800  1.0 3.0
   43    42    58    56   0.15000  1.0 3.0
   43    42    58    59   0.15000  1.0 3.0
   43    42    58    40   0.15000  1.0 3.0
   48    42    58    56   0.34400  1.0 1.0
   48    42    58    56   0.09450 -1.0 2.0
   48    42    58    56   0.11100  1.0 3.0
   48    42    58    59   0.15000  1.0 3.0
   48    42    58    40   0.34400  1.0 1.0
   48    42    58    40   0.09450 -1.0 2.0
   48    42    58    40   0.11100  1.0 3.0
   48    49   -55    56  -2.26850  1.0 1.0
   48    49   -55    56   3.39050 -1.0 2.0
   49    48    51    52   0.00000  1.0 1.0
   49    48    51    53   0.00000  1.0 1.0
   49    48    51    54   0.00000  1.0 1.0
   49    55    56    57   0.08050  1.0 3.0
   49    55    56    58  -0.46850  1.0 1.0
   49    55    56    58   0.09300 -1.0 2.0
   49    55    56    58  -0.12850  1.0 3.0
   49    55    56    60  -0.48150  1.0 1.0
   49    55    56    60   0.09250 -1.0 2.0
   49    55    56    60  -0.12850  1.0 3.0
   50    49    55    56   0.50000 -1.0 2.0
   55    56   -58    42   0.62750  1.0 1.0
   55    56   -58    42  -0.30950 -1.0 2.0
   55    56   -58    42   0.27300  1.0 3.0
   55    56    58    59   0.23400  1.0 3.0
   55    56    58    40   0.62750  1.0 1.0
   55    56    58    40  -0.30950 -1.0 2.0
   55    56    58    40   0.27300  1.0 3.0
   55    56    60    61  -0.53350  1.0 1.0
   55    56    60    61  -0.78350 -1.0 2.0
   55    56    60    61   0.33750  1.0 3.0
   56    58    40    33   3.97050  1.0 1.0
   56    58    40    41   0.15000  1.0 3.0
   56    58    40    44   0.86500  1.0 1.0
   56    58    40    44  -0.17500 -1.0 2.0
   56    58    40    44   0.20800  1.0 3.0
   56    60    61    62   0.37050  1.0 3.0
   56    60    61    63   0.06250  1.0 1.0
   56    60    61    63  -0.01100 -1.0 2.0
   56    60    61    63   0.28050  1.0 3.0
   56    60    61    77  -0.12700  1.0 1.0
   56    60    61    77  -1.16200 -1.0 2.0
   56    60    61    77   0.58800  1.0 3.0
   57    56    58    42   0.15000  1.0 3.0
   57    56    58    59   0.15000  1.0 3.0
   57    56    58    40   0.15000  1.0 3.0
   57    56    60    61   0.37050  1.0 3.0
   58    42   -48    49   0.09850  1.0 1.0
   58    42   -48    49   0.15250 -1.0 2.0
   58    42   -48    49  -0.50650  1.0 3.0
   58    42    48    51   0.46850  1.0 1.0
   58    42    48    51   0.08550 -1.0 2.0
   58    42    48    51   0.09800  1.0 3.0
   58    56    60    61   0.06250  1.0 1.0
   58    56    60    61  -0.01100 -1.0 2.0
   58    56    60    61   0.28050  1.0 3.0
   58    40    44    45  -0.11600  1.0 1.0
   58    40    44    45  -0.09450 -1.0 2.0
   58    40    44    45   0.21250  1.0 3.0
   59    58    40    33   0.15000  1.0 3.0
   59    58    40    41   0.15000  1.0 3.0
   59    58    40    44   0.23400  1.0 3.0
   40    33    38    39   0.15000  1.0 3.0
   40    33   -38    42   0.56750  1.0 1.0
   40    33   -38    42  -0.07550 -1.0 2.0
   40    33   -38    42   0.20000  1.0 3.0
   40    33    38    46   0.86500  1.0 1.0
   40    33    38    46  -0.17500 -1.0 2.0
   40    33    38    46   0.20800  1.0 3.0
   41    40    44    45   0.19450  1.0 3.0
   60    56    58    42   0.62750  1.0 1.0
   60    56    58    42  -0.30950 -1.0 2.0
   60    56    58    42   0.27300  1.0 3.0
   60    56    58    59   0.23400  1.0 3.0
   60    56    58    40   0.62750  1.0 1.0
   60    56    58    40  -0.30950 -1.0 2.0
   60    56    58    40   0.27300  1.0 3.0
   60    61    63    64   0.23400  1.0 3.0
   60    61    63    65   0.62750  1.0 1.0
   60    61    63    65  -0.30950 -1.0 2.0
   60    61    63    65   0.27300  1.0 3.0
   60    61    63    67   1.51850  1.0 1.0
   60    61    77    73  -0.70400  1.0 1.0
   60    61    77    73  -0.90350 -1.0 2.0
   61    63    65    66   0.15000  1.0 3.0
   61    63    65    69   0.56750  1.0 1.0
   61    63    65    69  -0.07550 -1.0 2.0
   61    63    65    69   0.20000  1.0 3.0
   61    63    65    71  -0.47750  1.0 1.0
   61    63    67    68   0.29150  1.0 1.0
   61    63    67    68  -0.28350 -1.0 2.0
   61    63    67    68   0.43600  1.0 3.0
   62    61    63    64   0.15000  1.0 3.0
   62    61    63    65   0.15000  1.0 3.0
   62    61    63    67   0.23400  1.0 3.0
   62    61    77    73   0.37050  1.0 3.0
   63    61    77    73   0.06250  1.0 1.0
   63    61    77    73  -0.01100 -1.0 2.0
   63    61    77    73   0.28050  1.0 3.0
   63    65    69    70   0.15000  1.0 3.0
   63    65   -69    73   0.56750  1.0 1.0
   63    65   -69    73  -0.07550 -1.0 2.0
   63    65   -69    73   0.20000  1.0 3.0
   63    65    69    75  -0.47750  1.0 1.0
   63    65    71    72   0.29150  1.0 1.0
   63    65    71    72  -0.28350 -1.0 2.0
   63    65    71    72   0.43600  1.0 3.0
   64    63    65    66   0.15000  1.0 3.0
   64    63    65    69   0.15000  1.0 3.0
   64    63    65    71   0.23400  1.0 3.0
   64    63    67    68   0.19450  1.0 3.0
   65    63    67    68   0.29150  1.0 1.0
   65    63    67    68  -0.28350 -1.0 2.0
   65    63    67    68   0.43600  1.0 3.0
   65    69    73    74   0.15000  1.0 3.0
   65    69    73    77   0.62750  1.0 1.0
   65    69    73    77  -0.30950 -1.0 2.0
   65    69    73    77   0.27300  1.0 3.0
   65    69    73    78   0.56750  1.0 1.0
   65    69    73    78  -0.07550 -1.0 2.0
   65    69    73    78   0.20000  1.0 3.0
   65    69    75    76   0.29150  1.0 1.0
   65    69    75    76  -0.28350 -1.0 2.0
   65    69    75    76   0.43600  1.0 3.0
   66    65    69    70   0.15000  1.0 3.0
   66    65    69    73   0.15000  1.0 3.0
   66    65    69    75   0.23400  1.0 3.0
   66    65    71    72   0.19450  1.0 3.0
   69    65    71    72   0.29150  1.0 1.0
   69    65    71    72  -0.28350 -1.0 2.0
   69    65    71    72   0.43600  1.0 3.0
   69    73   -77    61   0.06250  1.0 1.0
   69    73   -77    61  -0.01100 -1.0 2.0
   69    73   -77    61   0.28050  1.0 3.0
   69    73    78    79   0.15000  1.0 3.0
   69    73    78    80   0.15000  1.0 3.0
   69    73    78    81  -0.47750  1.0 1.0
   70    69    73    74   0.15000  1.0 3.0
   70    69    73    77   0.23400  1.0 3.0
   70    69    73    78   0.15000  1.0 3.0
   70    69    75    76   0.19450  1.0 3.0
   73    69    75    76   0.29150  1.0 1.0
   73    69    75    76  -0.28350 -1.0 2.0
   73    69    75    76   0.43600  1.0 3.0
   73    78    81    82   0.29150  1.0 1.0
   73    78    81    82  -0.28350 -1.0 2.0
   73    78    81    82   0.43600  1.0 3.0
   74    73    77    61   0.37050  1.0 3.0
   74    73    78    79   0.15000  1.0 3.0
   74    73    78    80   0.15000  1.0 3.0
   74    73    78    81   0.23400  1.0 3.0
   77    61    63    64   0.23400  1.0 3.0
   77    61   -63    65   0.62750  1.0 1.0
   77    61   -63    65  -0.30950 -1.0 2.0
   77    61   -63    65   0.27300  1.0 3.0
   77    61    63    67   1.51850  1.0 1.0
   77    73    78    79   0.23400  1.0 3.0
   77    73    78    80   0.23400  1.0 3.0
   77    73    78    81   1.51850  1.0 1.0
   78    73    77    61   0.06250  1.0 1.0
   78    73    77    61  -0.01100 -1.0 2.0
   78    73    77    61   0.28050  1.0 3.0
   79    78    81    82   0.19450  1.0 3.0
   80    78    81    82   0.19450  1.0 3.0
   75    69    73    74   0.23400  1.0 3.0
   75    69    73    77   1.51850  1.0 1.0
   75    69    73    78  -0.47750  1.0 1.0
   71    65    69    70   0.23400  1.0 3.0
   71    65    69    73  -0.47750  1.0 1.0
   71    65    69    75   3.77950  1.0 1.0
   67    63    65    66   0.23400  1.0 3.0
   67    63    65    69  -0.47750  1.0 1.0
   67    63    65    71   3.77950  1.0 1.0
   51    48    49    50   7.00000 -1.0 2.0
   51    48    49    55   7.00000 -1.0 2.0
   46    38    42    43   0.23400  1.0 3.0
   46    38    42    48   1.05650  1.0 1.0
   46    38    42    48   0.15600 -1.0 2.0
   46    38    42    48   0.53150  1.0 3.0
   46    38    42    58   0.86500  1.0 1.0
   46    38    42    58  -0.17500 -1.0 2.0
   46    38    42    58   0.20800  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
   42    51    48    49   1.10000 -1.0 2.0
   55    50    49    48   1.10000 -1.0 2.0
END
