* LIGAND DATABASE FILE (OPLS2005)
*
001      84    85    151    229     442
    1     0 S   NP   _N1_     1    28.65606    95.46915   -23.59720
    2     1 S   H    _HN1     2     1.02951    80.16511    11.48371
    3     1 S   H    _H1_     3     1.02829    30.53136   163.23722
    4     1 S   H    _H2_     4     1.02783   103.96434   -95.14489
    5     1 S   CT   _CA1     5     1.50111   135.63310   120.67405
    6     5 S   HC   _HA1     6     1.09573   105.21352    80.79154
    7     5 S   CO3  _C1_     7     1.53797   112.41245   -39.45419
    8     7 S   O2Z  _O11     8     1.26371   115.01005   -43.60990
    9     7 S   O2Z  _O12     9     1.26239   114.94345   135.53241
   10     5 S   CT   _CB1    10     1.53084   107.42166  -161.24408
   11    10 S   HC   HB11    11     1.09830   109.39368   -49.98378
   12    10 S   HC   HB12    12     1.09814   110.43742    66.62325
   13    10 S   CT   _CG1    13     1.52982   112.59253  -170.98476
   14    13 S   HC   HG11    14     1.09588   110.57164   -64.59657
   15    13 S   HC   HG12    15     1.09667   109.84748    54.62579
   16    13 S   C    _CD1    16     1.51800   112.28681   175.06418
   17    16 S   O    _OE1    17     1.22724   123.31294     3.96368
   18    16 S   N    _N2_    18     1.38651   111.62557  -176.11627
   19    18 S   H    _HN2    19     1.01583   118.93129     1.84441
   20    18 S   CT1  _CA2    20     1.46194   123.39374   178.21798
   21    20 S   HC   _HA2    21     1.09738   109.40181    -0.08623
   22    20 S   C    _C2_    22     1.53516   108.49734  -115.56577
   23    22 S   O    _O2_    23     1.23053   122.31114  -147.47597
   24    20 S   CT   _CB2    32     1.53469   111.65128   121.93349
   25    24 S   HC   HB21    33     1.09526   109.59384    55.76672
   26    24 S   HC   HB22    34     1.09363   109.76303   174.52321
   27    22 S   N    _N3_    24     1.38340   113.64293    39.92510
   28    27 S   H    _HN3    25     1.01603   119.57416    -3.40019
   29    24 S   S    _SG2    35     1.83108   111.19567   -64.38405
   30    27 S   CT   _CA3    26     1.45291   123.16792   177.08181
   31    30 S   HC   HA31    27     1.09550   107.50603   -64.44770
   32    30 S   HC   HA32    28     1.09558   107.97618    51.97290
   33    29 S   CT   _C16    36     1.86376   102.46336  -164.03683
   34    30 S   CO3  _C3_    29     1.52950   114.11920   173.96961
   35    34 S   O2Z  _O31    30     1.26371   116.07368    -0.84881
   36    34 S   O2Z  _O32    31     1.26432   114.40962   179.21715
   37    33 S   CO4  _C11    37     1.53089   110.03596    63.04072
   38    37 S   O    _O22    38     1.22831   123.27857    21.48186
   39    33 S   CT   _C23    56     1.57021   109.47892  -178.12581
   40    39 S   HC   _H48    57     1.09704   108.06362  -173.03858
   41    37 S   CA   _C7_    39     1.49439   117.52488  -162.12519
   42    39 S   CT   _C21    58     1.54452   115.20186   -53.00952
   43    42 S   HC   _H45    59     1.09700   110.64115    76.87234
   44    42 S   HC   _H46    60     1.09358   111.40040   -41.36228
   45    39 S   OS   _O26    72     1.45249   108.78658    67.96128
   46    41 S   CA   _C6_    40     1.40700   120.33000    13.63736
   47    42 S   CM   _C12    61     1.50720   111.56385  -164.52430
   48    47 S   HC   _H30    62     1.08921   114.52103   -85.99248
   49    45 S   CO4  _C14    73     1.36525   118.51334   124.88862
   50    49 S   O    _O23    74     1.22334   125.90109    -0.77076
   51    46 S   CA   _C8_    41     1.40497   119.50741  -177.20124
   52    46 S   CO4  _C10    51     1.48649   119.93468     3.67290
   53    52 S   O    _O21    52     1.22682   121.17019  -171.58602
   54    47 S   CM   _C13    63     1.34664   127.06577    94.44705
   55    49 S   CT   _C22    75     1.51872   109.32834   179.26166
   56    55 S   HC   _H47    76     1.09710   107.76335   -45.84254
   57    51 S   CA   _C4_    42     1.39393   120.71376    -0.66264
   58    57 S   HA   _H28    43     1.08686   120.41406  -179.81337
   59    51 S   OH   _O24    49     1.36920   123.57995   179.75134
   60    59 S   HO   _H49    50     0.97381   109.07672    -2.90313
   61    33 S   CT   _C15    53     1.53265   108.68764   -55.41102
   62    61 S   HC   _H31    54     1.09605   112.68330    58.64379
   63    61 S   HC   _H32    55     1.09568   111.42102   -62.22758
   64    54 S   CT   _C17    64     1.50494   120.56895   179.05955
   65    64 S   HC   _H33    65     1.09494   110.27610   119.19247
   66    64 S   HC   _H34    66     1.09493   110.21474  -120.98029
   67    64 S   HC   _H35    67     1.09512   112.38185    -0.91664
   68    54 S   CT   _C18    68     1.50305   124.86888    -1.89847
   69    68 S   HC   _H36    69     1.09478   110.11357   115.96719
   70    68 S   HC   _H37    70     1.09231   113.43139    -4.96227
   71    68 S   HC   _H38    71     1.09533   110.05948  -124.64079
   72    55 S   CT   _C19    77     1.52424   109.96245    73.83255
   73    72 S   HC   _H39    78     1.09572   111.24747    58.07991
   74    72 S   HC   _H40    79     1.09517   111.00508   -61.48422
   75    72 S   HC   _H41    80     1.09488   110.97396   178.71306
   76    55 S   CT   _C20    81     1.52669   110.74568  -163.32494
   77    76 S   HC   _H42    82     1.09573   111.45407   -63.06455
   78    76 S   HC   _H43    83     1.09500   110.81472   176.56162
   79    76 S   HC   _H44    84     1.09553   110.81286    56.71281
   80    57 S   CA   _C5_    44     1.39041   119.90078     0.09891
   81    80 S   HA   _H29    45     1.08694   119.64475   179.96044
   82    41 S   CA   _C9_    46     1.40593   120.57452  -164.35370
   83    82 S   OH   _O25    47     1.36948   123.66147    -1.58979
   84    83 S   HO   _H50    48     0.97372   109.07724    -3.07504
  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  12   5   4   3
  18   2   1   1  15   5  16   7  12  10   5   4   8  13  10   3
  11   4  10   7   3   8   9   8   7   4   2   1   2   1   1   7
   3   2   1   3   2   1   1   7   3   2   1   3   2   1   1   4
   2   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    61    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    52    61    62    63    39    40    42    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    46    82    52    53    61    62    63    39    40    42    43    44    47    45    49  
   35    36  
   36  
    0  
   38    41    46    51    80    82    83    52    61    62    63    39    40    42    45  
   41    46    82    61    39  
   40    42    43    44    47    48    54    45    49    50    55    41    52    61    62    63  
   42    43    44    47    45    49    61  
   46    51    57    80    81    82    83    84    59    52    53    61  
   43    44    47    48    54    64    68    45    49    61  
   44    47    48    54    45  
   47    48    54    45  
   49    50    55    56    72    76    47    61  
   51    57    58    80    82    83    59    60    52    53    61    62    63  
   48    54    64    65    66    67    68    69    70    71  
   54    64    68  
   50    55    56    72    73    74    75    76    77    78    79  
   55    56    72    76  
   57    58    80    81    82    59    60    52    53    61  
   53    61    62    63    57    59    82  
   61    62    63  
   64    65    66    67    68    69    70    71  
   56    72    73    74    75    76    77    78    79  
   72    73    74    75    76    77    78    79  
   58    80    81    82    83    59    60  
   80    81    82    59  
   60    80  
    0  
   62    63  
   63  
    0  
   65    66    67    68    69    70    71  
   66    67    68  
   67    68  
   68  
   69    70    71  
   70    71  
   71  
    0  
   73    74    75    76    77    78    79  
   74    75    76  
   75    76  
   76  
   77    78    79  
   78    79  
   79  
    0  
   81    82    83    84  
   82    83  
   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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   41   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   51   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   52   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   58   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   59   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   60   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   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
   80   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   81   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   82   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   83   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   84   0.5000   0.0300   0.435000   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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.522
   33    61   268.000  1.529
   33    39   268.000  1.529
   37    38   570.000  1.229
   37    41   310.000  1.470
   41    46   469.000  1.400
   41    82   469.000  1.400
   46    51   469.000  1.400
   46    52   310.000  1.470
   51    57   469.000  1.400
   51    59   450.000  1.364
   57    58   367.000  1.080
   57    80   469.000  1.400
   80    81   367.000  1.080
   80    82   469.000  1.400
   82    83   450.000  1.364
   83    84   553.000  0.945
   59    60   553.000  0.945
   52    53   570.000  1.229
   52    61   317.000  1.522
   61    62   340.000  1.090
   61    63   340.000  1.090
   39    40   340.000  1.090
   39    42   268.000  1.529
   39    45   320.000  1.410
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    47   317.000  1.510
   47    48   340.000  1.080
   47    54   549.000  1.340
   54    64   317.000  1.510
   54    68   317.000  1.510
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   340.000  1.090
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   45    49   214.000  1.327
   49    50   570.000  1.229
   49    55   317.000  1.522
   55    56   340.000  1.090
   55    72   268.000  1.529
   55    76   268.000  1.529
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  110.18000
   29    33    61    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    38    80.00000  120.40000
   33    37    41    65.00000  115.47100
   33    61    52    63.00000  111.10000
   33    61    62    37.50000  110.70000
   33    61    63    37.50000  110.70000
   33    39    40    37.50000  110.70000
   33    39    42    58.35000  112.70000
   33    39    45    50.00000  109.50000
   37    41    46    60.00000  119.52600
   37    41    82    60.00000  119.52600
   41    37    38    75.00000  123.78400
   41    46    51    63.00000  120.00000
   41    46    52    60.00000  119.52600
   41    82    80    63.00000  120.00000
   41    82    83    70.00000  120.00000
   46    51    57    63.00000  120.00000
   46    51    59    70.00000  120.00000
   46    52    53    75.00000  123.78400
   46    52    61    65.00000  115.47100
   51    57    58    35.00000  120.00000
   51    57    80    63.00000  120.00000
   51    59    60    35.00000  113.00000
   57    80    81    35.00000  120.00000
   57    80    82    63.00000  120.00000
   80    57    58    35.00000  120.00000
   80    82    83    70.00000  120.00000
   82    41    46    63.00000  120.00000
   82    80    81    35.00000  120.00000
   82    83    84    35.00000  113.00000
   59    51    57    70.00000  120.00000
   52    46    51    60.00000  119.52600
   52    61    62    35.00000  109.50000
   52    61    63    35.00000  109.50000
   61    33    37    63.00000  111.10000
   61    52    53    80.00000  120.40000
   63    61    62    33.00000  107.80000
   39    33    37    63.00000  111.10000
   39    33    61    58.35000  112.70000
   39    42    43    37.50000  110.70000
   39    42    44    37.50000  110.70000
   39    42    47    70.00000  112.02700
   39    45    49    83.00000  116.90000
   42    39    40    37.50000  110.70000
   42    47    48    35.00000  117.00000
   42    47    54    70.00000  124.00000
   44    42    43    33.00000  107.80000
   47    42    43    35.00000  109.50000
   47    42    44    35.00000  109.50000
   47    54    64    70.00000  124.00000
   47    54    68    70.00000  124.00000
   54    47    48    35.00000  120.00000
   54    64    65    35.00000  109.50000
   54    64    66    35.00000  109.50000
   54    64    67    35.00000  109.50000
   54    68    69    35.00000  109.50000
   54    68    70    35.00000  109.50000
   54    68    71    35.00000  109.50000
   66    64    65    33.00000  107.80000
   67    64    65    33.00000  107.80000
   67    64    66    33.00000  107.80000
   68    54    64    65.00000  117.92700
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   45    39    40    35.00000  109.50000
   45    39    42    50.00000  109.50000
   45    49    50    83.00000  123.40000
   45    49    55    81.00000  111.40000
   49    55    56    35.00000  109.50000
   49    55    72    63.00000  111.10000
   49    55    76    63.00000  111.10000
   55    49    50    80.00000  120.40000
   55    72    73    37.50000  110.70000
   55    72    74    37.50000  110.70000
   55    72    75    37.50000  110.70000
   55    76    77    37.50000  110.70000
   55    76    78    37.50000  110.70000
   55    76    79    37.50000  110.70000
   72    55    56    37.50000  110.70000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   76    55    56    37.50000  110.70000
   76    55    72    58.35000  112.70000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    61   0.01700  1.0 1.0
   24    29    33    61  -0.23550 -1.0 2.0
   24    29    33    61   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   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    37    38   0.30150 -1.0 2.0
   29    33    37    41   0.65300  1.0 1.0
   29    33    37    41  -0.03850 -1.0 2.0
   29    33    37    41   0.33900  1.0 3.0
   29    33    61    52   0.56750  1.0 1.0
   29    33    61    52  -0.07550 -1.0 2.0
   29    33    61    52   0.20000  1.0 3.0
   29    33    61    62   0.15000  1.0 3.0
   29    33    61    63   0.15000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    42   0.44750  1.0 1.0
   29    33    39    42  -0.17800 -1.0 2.0
   29    33    39    42   0.20200  1.0 3.0
   29    33    39    45   0.56750  1.0 1.0
   29    33    39    45  -0.07550 -1.0 2.0
   29    33    39    45   0.20000  1.0 3.0
   33    37    41    46   2.26350  1.0 1.0
   33    37    41    46   0.76750 -1.0 2.0
   33    37    41    46   0.22500  1.0 3.0
   33    37    41    82   2.26350  1.0 1.0
   33    37    41    82   0.76750 -1.0 2.0
   33    37    41    82   0.22500  1.0 3.0
   33    39    42    43   0.15000  1.0 3.0
   33    39    42    44   0.15000  1.0 3.0
   33    39    42    47   0.34400  1.0 1.0
   33    39    42    47   0.09450 -1.0 2.0
   33    39    42    47   0.11100  1.0 3.0
   33    39    45    49  -0.25900  1.0 1.0
   33    39    45    49  -0.47000 -1.0 2.0
   33    39    45    49   0.11750  1.0 3.0
   37    33    61    52   0.11950  1.0 1.0
   37    33    61    52   0.20300 -1.0 2.0
   37    33    61    52  -0.70800  1.0 3.0
   37    33    61    62  -0.11250  1.0 3.0
   37    33    61    63  -0.11250  1.0 3.0
   37    33    39    40  -0.11250  1.0 3.0
   37    33    39    42  -0.95700  1.0 1.0
   37    33    39    42  -0.18200 -1.0 2.0
   37    33    39    42   0.29450  1.0 3.0
   37    33    39    45  -0.09450  1.0 1.0
   37    33    39    45  -1.12950 -1.0 2.0
   37    33    39    45   0.54000  1.0 3.0
   37    41    46    51   3.62500 -1.0 2.0
   37    41   -46    52   3.62500 -1.0 2.0
   37    41    82    80   3.62500 -1.0 2.0
   37    41    82    83   3.62500 -1.0 2.0
   38    37    41    46   1.05000 -1.0 2.0
   38    37    41    82   1.05000 -1.0 2.0
   41    46    51    57   3.62500 -1.0 2.0
   41    46    51    59   3.62500 -1.0 2.0
   41    46    52    53   1.05000 -1.0 2.0
   41    46    52    61   2.26350  1.0 1.0
   41    46    52    61   0.76750 -1.0 2.0
   41    46    52    61   0.22500  1.0 3.0
   41    82    83    84   0.84100 -1.0 2.0
   46    41    82    80   3.62500 -1.0 2.0
   46    41    82    83   3.62500 -1.0 2.0
   46    51    57    58   3.62500 -1.0 2.0
   46    51   -57    80   3.62500 -1.0 2.0
   46    51    59    60   0.84100 -1.0 2.0
   46    52   -61    33   0.05850 -1.0 2.0
   46    52   -61    33   0.17250  1.0 3.0
   46    52    61    62   0.00000  1.0 1.0
   46    52    61    63   0.00000  1.0 1.0
   51    46    52    53   1.05000 -1.0 2.0
   51    46    52    61   2.26350  1.0 1.0
   51    46    52    61   0.76750 -1.0 2.0
   51    46    52    61   0.22500  1.0 3.0
   51    57    80    81   3.62500 -1.0 2.0
   51    57    80    82   3.62500 -1.0 2.0
   57    51    59    60   0.84100 -1.0 2.0
   57    80   -82    41   3.62500 -1.0 2.0
   57    80    82    83   3.62500 -1.0 2.0
   58    57    80    81   3.62500 -1.0 2.0
   58    57    80    82   3.62500 -1.0 2.0
   80    82    83    84   0.84100 -1.0 2.0
   81    80    82    41   3.62500 -1.0 2.0
   81    80    82    83   3.62500 -1.0 2.0
   82    41   -46    51   3.62500 -1.0 2.0
   82    41    46    52   3.62500 -1.0 2.0
   59    51    57    58   3.62500 -1.0 2.0
   59    51    57    80   3.62500 -1.0 2.0
   52    46    51    57   3.62500 -1.0 2.0
   52    46    51    59   3.62500 -1.0 2.0
   53    52    61    33   0.30150 -1.0 2.0
   53    52    61    62   0.00000  1.0 1.0
   53    52    61    63   0.00000  1.0 1.0
   61    33    37    38   0.30150 -1.0 2.0
   61    33   -37    41   0.05850 -1.0 2.0
   61    33   -37    41   0.17250  1.0 3.0
   61    33    39    40   0.15000  1.0 3.0
   61    33    39    42   0.56750  1.0 1.0
   61    33    39    42  -0.07550 -1.0 2.0
   61    33    39    42   0.20000  1.0 3.0
   61    33    39    45   0.62750  1.0 1.0
   61    33    39    45  -0.30950 -1.0 2.0
   61    33    39    45   0.27300  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    41   0.05850 -1.0 2.0
   39    33    37    41   0.17250  1.0 3.0
   39    33    61    52  -0.95700  1.0 1.0
   39    33    61    52  -0.18200 -1.0 2.0
   39    33    61    52   0.29450  1.0 3.0
   39    33    61    62   0.15000  1.0 3.0
   39    33    61    63   0.15000  1.0 3.0
   39    42    47    48   0.00000  1.0 1.0
   39    42    47    54   0.09850  1.0 1.0
   39    42    47    54   0.15250 -1.0 2.0
   39    42    47    54  -0.50650  1.0 3.0
   39    45    49    50   3.00000 -1.0 2.0
   39    45    49    55   1.63150  1.0 1.0
   39    45    49    55   2.92000 -1.0 2.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    44   0.15000  1.0 3.0
   40    39    42    47   0.15000  1.0 3.0
   40    39    45    49   0.08050  1.0 3.0
   42    39    45    49  -0.25900  1.0 1.0
   42    39    45    49  -0.47000 -1.0 2.0
   42    39    45    49   0.11750  1.0 3.0
   42    47    54    64   7.00000 -1.0 2.0
   42    47    54    68   7.00000 -1.0 2.0
   43    42    47    48   0.33100  1.0 3.0
   43    42    47    54   0.00000  1.0 1.0
   44    42    47    48   0.33100  1.0 3.0
   44    42    47    54   0.00000  1.0 1.0
   47    54    64    65   0.00000  1.0 1.0
   47    54    64    66   0.00000  1.0 1.0
   47    54    64    67   0.00000  1.0 1.0
   47    54    68    69   0.00000  1.0 1.0
   47    54    68    70   0.00000  1.0 1.0
   47    54    68    71   0.00000  1.0 1.0
   48    47    54    64   7.00000 -1.0 2.0
   48    47    54    68   7.00000 -1.0 2.0
   64    54    68    69   0.34800  1.0 3.0
   64    54    68    70   0.34800  1.0 3.0
   64    54    68    71   0.34800  1.0 3.0
   68    54    64    65   0.34800  1.0 3.0
   68    54    64    66   0.34800  1.0 3.0
   68    54    64    67   0.34800  1.0 3.0
   45    39    42    43   0.23400  1.0 3.0
   45    39    42    44   0.23400  1.0 3.0
   45    39    42    47   0.61850  1.0 1.0
   45    39    42    47  -0.22750 -1.0 2.0
   45    39    42    47   0.15300  1.0 3.0
   45    49    55    56   0.00000  1.0 1.0
   45    49    55    72   0.36750  1.0 3.0
   45    49    55    76   0.36750  1.0 3.0
   49    55    72    73  -0.11250  1.0 3.0
   49    55    72    74  -0.11250  1.0 3.0
   49    55    72    75  -0.11250  1.0 3.0
   49    55    76    77  -0.11250  1.0 3.0
   49    55    76    78  -0.11250  1.0 3.0
   49    55    76    79  -0.11250  1.0 3.0
   50    49    55    56   0.00000  1.0 1.0
   50    49    55    72   0.30150 -1.0 2.0
   50    49    55    76   0.30150 -1.0 2.0
   56    55    72    73   0.15000  1.0 3.0
   56    55    72    74   0.15000  1.0 3.0
   56    55    72    75   0.15000  1.0 3.0
   56    55    76    77   0.15000  1.0 3.0
   56    55    76    78   0.15000  1.0 3.0
   56    55    76    79   0.15000  1.0 3.0
   72    55    76    77   0.15000  1.0 3.0
   72    55    76    78   0.15000  1.0 3.0
   72    55    76    79   0.15000  1.0 3.0
   76    55    72    73   0.15000  1.0 3.0
   76    55    72    74   0.15000  1.0 3.0
   76    55    72    75   0.15000  1.0 3.0
IPHI
    9     5     7     8  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    34    35  10.50000 -1.0 2.0
   33    41    37    38  10.50000 -1.0 2.0
   46    82    41    37   4.00000 -1.0 2.0
   51    52    46    41   4.00000 -1.0 2.0
   57    59    51    46   4.00000 -1.0 2.0
   80    58    57    51   1.10000 -1.0 2.0
   82    81    80    57   1.10000 -1.0 2.0
   80    83    82    41   4.00000 -1.0 2.0
   46    61    52    53  10.50000 -1.0 2.0
   42    48    47    54  15.00000 -1.0 2.0
   64    68    54    47  15.00000 -1.0 2.0
   45    55    49    50  10.50000 -1.0 2.0
END
