* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    159    249     470
    1     0 S   NP   _N1_     1    28.99192    94.50108   -26.05420
    2     1 S   H    _HN1     2     1.02950    79.59229    16.22192
    3     1 S   H    _H1_     3     1.02829    27.55679  -159.93126
    4     1 S   H    _H2_     4     1.02783   119.67461   -89.07131
    5     1 S   CT   _CA1     5     1.50112   120.44393   123.86927
    6     5 S   HC   _HA1     6     1.09573   105.20684    87.92481
    7     5 S   CO3  _C1_     7     1.53783   112.42262   -32.31667
    8     7 S   O2Z  _O11     8     1.26370   115.00303   -43.44133
    9     7 S   O2Z  _O12     9     1.26237   114.94114   135.68100
   10     5 S   CT   _CB1    10     1.53080   107.42369  -154.11261
   11    10 S   HC   HB11    11     1.09832   109.36561   -49.99103
   12    10 S   HC   HB12    12     1.09813   110.44943    66.60741
   13    10 S   CT   _CG1    13     1.52993   112.61054  -170.98561
   14    13 S   HC   HG11    14     1.09585   110.60350   -65.26712
   15    13 S   HC   HG12    15     1.09669   109.81820    53.96581
   16    13 S   C    _CD1    16     1.51803   112.23963   174.39821
   17    16 S   O    _OE1    17     1.22731   123.29163     5.53272
   18    16 S   N    _N2_    18     1.38656   111.66670  -174.54565
   19    18 S   H    _HN2    19     1.01585   118.93978     1.71714
   20    18 S   CT1  _CA2    20     1.46187   123.36065   177.70058
   21    20 S   HC   _HA2    21     1.09736   109.36785     1.04230
   22    20 S   C    _C2_    22     1.53522   108.63177  -114.44485
   23    22 S   O    _O2_    23     1.23057   122.26618  -148.21991
   24    20 S   CT   _CB2    32     1.53324   111.58633   123.05059
   25    24 S   HC   HB21    33     1.09505   110.02801    56.61303
   26    24 S   HC   HB22    34     1.09522   110.14444   175.57145
   27    22 S   N    _N3_    24     1.38324   113.69162    39.23838
   28    27 S   H    _HN3    25     1.01594   119.57604    -3.41312
   29    24 S   S    _SG2    35     1.82790   111.50480   -64.82391
   30    27 S   CT   _CA3    26     1.45289   123.19830   177.08107
   31    30 S   HC   HA31    27     1.09550   107.51321   -64.40670
   32    30 S   HC   HA32    28     1.09557   107.97754    52.02499
   33    29 S   CT   _C18    36     1.83616    99.55264  -179.92338
   34    33 S   HC   _H3_    37     1.09563   106.85043    42.51759
   35    30 S   CO3  _C3_    29     1.52957   114.09121   174.01709
   36    35 S   O2Z  _O31    30     1.26377   116.06195    -0.78235
   37    35 S   O2Z  _O32    31     1.26429   114.41237   179.28181
   38    33 S   CT   _C12    38     1.52669   110.92792   -77.66415
   39    38 S   HC   _H31    39     1.09532   110.65695   153.87690
   40    38 S   HC   _H32    40     1.09217   114.83926    29.29353
   41    38 S   CO4  _C6_    41     1.50529   102.76603   -91.34876
   42    41 S   O    _O22    42     1.22629   122.85064   162.13076
   43    41 S   CT   _C19    43     1.53265   112.97129   -20.27978
   44    33 S   CT   _C16    44     1.55454   115.78912   164.59695
   45    44 S   HC   _H36    45     1.10046   104.14763  -161.03086
   46    43 S   CT   _C17    61     1.55196   108.13617  -119.33531
   47    46 S   HC   _H37    62     1.09766   107.87742   -62.29065
   48    43 S   CT   _C23    81     1.53451   106.82819   120.05549
   49    48 S   HC   _H48    82     1.09138   113.08606  -176.50072
   50    48 S   HC   _H49    83     1.09679   110.59064    63.46500
   51    48 S   HC   _H50    84     1.09345   112.17214   -54.68813
   52    44 S   CT   _C14    46     1.53478   116.27474   -44.63921
   53    52 S   HC   _H34    47     1.09640   109.62977    55.51049
   54    46 S   OS   _O26    63     1.46347   107.18673    52.84567
   55    52 S   CO4  _C7_    48     1.52174   113.45946   172.63585
   56    55 S   O    _O23    49     1.23562   118.82264  -149.73217
   57    54 S   CO4  _C11    64     1.36085   118.10574  -144.56021
   58    57 S   O    _O24    65     1.21870   126.75514    -1.34407
   59    52 S   CT   _C22    77     1.52958   112.06492   -64.59506
   60    59 S   HC   _H45    78     1.09560   111.26671   -59.02814
   61    59 S   HC   _H46    79     1.09579   110.86655  -178.30050
   62    59 S   HC   _H47    80     1.09396   111.53918    61.84185
   63    55 S   CT   _C15    50     1.53097   119.50745    33.94314
   64    63 S   HC   _H35    51     1.09436   109.53054    50.30766
   65    57 S   CM   _C9_    66     1.48169   107.05260   178.11778
   66    65 S   HC   _H30    67     1.08771   115.10185   -21.13053
   67    63 S   CT   _C13    52     1.52333   117.97788   -80.04071
   68    67 S   HC   _H33    53     1.10284   105.13821   174.84493
   69    65 S   CM   _C10    68     1.34546   125.47121   159.99106
   70    67 S   CM   _C4_    54     1.49206    99.78610   -78.36494
   71    69 S   CT   _C20    69     1.50719   119.80750   177.42732
   72    71 S   HC   _H39    70     1.09498   110.32118   118.37994
   73    71 S   HC   _H40    71     1.09520   112.44344    -1.78707
   74    71 S   HC   _H41    72     1.09505   110.16491  -121.77968
   75    69 S   CT   _C21    73     1.50341   126.16983    -3.28330
   76    75 S   HC   _H42    74     1.09454   110.14736   105.31241
   77    75 S   HC   _H43    75     1.09167   113.52443   -16.71323
   78    75 S   HC   _H44    76     1.09583   110.12120  -135.46790
   79    70 S   CO4  _C5_    55     1.48378   106.60517   -30.52446
   80    79 S   O    _O21    56     1.21687   127.30713  -165.62298
   81    70 S   CM   _C8_    58     1.33469   131.56678   149.73034
   82    81 S   HC   _H28    59     1.08403   121.56130     0.26095
   83    81 S   HC   _H29    60     1.08550   121.43828   179.96044
   84    63 S   OS   _O25    57     1.44898   105.33131   166.04607
  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  10   5   4  13   4  18  18   6  19   7   6
   2   1   1  11   7   9  12   5   7   3   4   2   1   1   8   5
  10   3   8   4   8   6   7   3   2   1   3   2   1   1   5   2
   3   1   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    44    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    43    44    45    52  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    52    53    55    46    59    48  
   38    39    40    41    43    44    45    52  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45    52    46    48  
   40    41    42    43    44  
   41    42    43    44  
   42    43    44    45    52    67    46    47    54    48    49    50    51  
   43    44    46    48  
   44    45    52    53    55    63    67    68    70    46    47    54    57    59    48    49    50    51  
   45    52    53    55    56    63    67    46    47    54    59    60    61    62    48    49    50    51  
   52    53    55    46    59    48  
   47    54    57    58    65    48    49    50    51    52    55    63    64    67    68    70    79    81    84  
   54    57    48    63    67    68    70  
   49    50    51    52    54    67  
   50    51  
   51  
    0  
   53    55    56    63    64    67    84    59    60    61    62  
   55    56    63    59    60    61    62  
   57    58    65    66    69    63    67    68    70  
   56    63    64    67    68    70    79    84    59    60    61    62  
   63    64    67    84    59  
   58    65    66    69    71    75    67  
   65    66    69  
   60    61    62    63  
   61    62  
   62  
    0  
   64    67    68    70    79    80    84    81  
   67    68    70    79    84  
   66    69    71    72    73    74    75    76    77    78  
   69    71    75  
   68    70    79    80    84    81    82    83  
   70    79    84    81  
   71    72    73    74    75    76    77    78  
   79    80    84    81    82    83  
   72    73    74    75    76    77    78  
   73    74    75  
   74    75  
   75  
   76    77    78  
   77    78  
   78  
    0  
   80    84    81    82    83  
   84    81  
   82    83    84  
   83  
    0  
    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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   43   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   44   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   48   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   3.5000   0.0660   0.268000   1.9750   1.7500   0.005000000  -0.741685710
   64   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   65   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   70   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   71   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   80   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   81   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   82   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   83   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   84   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
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    44   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   317.000  1.522
   41    42   570.000  1.229
   41    43   317.000  1.522
   43    44   268.000  1.529
   43    46   268.000  1.529
   43    48   268.000  1.529
   44    45   340.000  1.090
   44    52   268.000  1.529
   52    53   340.000  1.090
   52    55   317.000  1.522
   52    59   268.000  1.529
   55    56   570.000  1.229
   55    63   317.000  1.522
   63    64   340.000  1.090
   63    67   268.000  1.529
   63    84   320.000  1.410
   67    68   340.000  1.090
   67    70   317.000  1.510
   67    46   268.000  1.529
   70    79   320.000  1.462
   70    81   549.000  1.340
   79    80   570.000  1.229
   79    84   214.000  1.327
   81    82   340.000  1.080
   81    83   340.000  1.080
   46    47   340.000  1.090
   46    54   320.000  1.410
   54    57   214.000  1.327
   57    58   570.000  1.229
   57    65   320.000  1.462
   65    66   340.000  1.080
   65    69   549.000  1.340
   69    71   317.000  1.510
   69    75   317.000  1.510
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   340.000  1.090
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   59    60   340.000  1.090
   59    61   340.000  1.090
   59    62   340.000  1.090
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    51   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    44    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    63.00000  111.10000
   33    44    43    58.35000  112.70000
   33    44    45    37.50000  110.70000
   33    44    52    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    41    42    80.00000  120.40000
   38    41    43    70.00000  116.00000
   40    38    39    33.00000  107.80000
   41    38    39    35.00000  109.50000
   41    38    40    35.00000  109.50000
   41    43    44    63.00000  111.10000
   41    43    46    63.00000  111.10000
   41    43    48    63.00000  111.10000
   43    41    42    80.00000  120.40000
   43    44    45    37.50000  110.70000
   43    44    52    58.35000  112.70000
   43    46    67    58.35000  112.70000
   43    46    47    37.50000  110.70000
   43    46    54    50.00000  109.50000
   43    48    49    37.50000  110.70000
   43    48    50    37.50000  110.70000
   43    48    51    37.50000  110.70000
   44    33    34    37.50000  110.70000
   44    33    38    58.35000  112.70000
   44    52    53    37.50000  110.70000
   44    52    55    63.00000  111.10000
   44    52    59    58.35000  112.70000
   52    44    45    37.50000  110.70000
   52    55    56    80.00000  120.40000
   52    55    63    70.00000  116.00000
   52    59    60    37.50000  110.70000
   52    59    61    37.50000  110.70000
   52    59    62    37.50000  110.70000
   55    52    53    35.00000  109.50000
   55    63    64    35.00000  109.50000
   55    63    67    63.00000  111.10000
   55    63    84    90.00000  108.74100
   63    55    56    80.00000  120.40000
   63    67    68    37.50000  110.70000
   63    67    70    70.00000  112.02700
   63    67    46    58.35000  112.70000
   63    84    79    83.00000  116.90000
   67    63    64    37.50000  110.70000
   67    70    79    65.00000  116.34900
   67    70    81    70.00000  124.00000
   67    46    47    37.50000  110.70000
   67    46    54    50.00000  109.50000
   70    67    68    35.00000  109.50000
   70    79    80    80.00000  123.72100
   70    79    84    90.00000  111.29400
   70    81    82    35.00000  120.00000
   70    81    83    35.00000  120.00000
   84    63    64    35.00000  109.50000
   84    63    67    50.00000  109.50000
   84    79    80    83.00000  123.40000
   81    70    79    65.00000  118.96000
   83    81    82    35.00000  117.00000
   46    43    44    58.35000  112.70000
   46    67    68    37.50000  110.70000
   46    67    70    70.00000  112.02700
   46    54    57    83.00000  116.90000
   54    46    47    35.00000  109.50000
   54    57    58    83.00000  123.40000
   54    57    65    90.00000  111.29400
   57    65    66    40.00000  117.72500
   57    65    69    65.00000  118.96000
   65    57    58    80.00000  123.72100
   65    69    71    70.00000  124.00000
   65    69    75    70.00000  124.00000
   69    65    66    35.00000  120.00000
   69    71    72    35.00000  109.50000
   69    71    73    35.00000  109.50000
   69    71    74    35.00000  109.50000
   69    75    76    35.00000  109.50000
   69    75    77    35.00000  109.50000
   69    75    78    35.00000  109.50000
   73    71    72    33.00000  107.80000
   74    71    72    33.00000  107.80000
   74    71    73    33.00000  107.80000
   75    69    71    65.00000  117.92700
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   59    52    53    37.50000  110.70000
   59    52    55    63.00000  111.10000
   61    59    60    33.00000  107.80000
   62    59    60    33.00000  107.80000
   62    59    61    33.00000  107.80000
   48    43    44    58.35000  112.70000
   48    43    46    58.35000  112.70000
   50    48    49    33.00000  107.80000
   51    48    49    33.00000  107.80000
   51    48    50    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  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    44   0.01700  1.0 1.0
   24    29    33    44  -0.23550 -1.0 2.0
   24    29    33    44   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    40   0.15000  1.0 3.0
   29    33    38    41   0.56750  1.0 1.0
   29    33    38    41  -0.07550 -1.0 2.0
   29    33    38    41   0.20000  1.0 3.0
   29    33    44    43   0.44750  1.0 1.0
   29    33    44    43  -0.17800 -1.0 2.0
   29    33    44    43   0.20200  1.0 3.0
   29    33    44    45   0.15000  1.0 3.0
   29    33    44    52   0.44750  1.0 1.0
   29    33    44    52  -0.17800 -1.0 2.0
   29    33    44    52   0.20200  1.0 3.0
   33    38    41    42   0.30150 -1.0 2.0
   33    38   -41    43   0.60050  1.0 1.0
   33    38   -41    43   0.05600 -1.0 2.0
   33    38   -41    43   0.26150  1.0 3.0
   33    44    52    53   0.15000  1.0 3.0
   33    44    52    55  -0.95700  1.0 1.0
   33    44    52    55  -0.18200 -1.0 2.0
   33    44    52    55   0.29450  1.0 3.0
   33    44    52    59   0.56750  1.0 1.0
   33    44    52    59  -0.07550 -1.0 2.0
   33    44    52    59   0.20000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    41  -0.11250  1.0 3.0
   34    33    44    43   0.15000  1.0 3.0
   34    33    44    45   0.15000  1.0 3.0
   34    33    44    52   0.15000  1.0 3.0
   38    33   -44    43   0.56750  1.0 1.0
   38    33   -44    43  -0.07550 -1.0 2.0
   38    33   -44    43   0.20000  1.0 3.0
   38    33    44    45   0.15000  1.0 3.0
   38    33    44    52   0.56750  1.0 1.0
   38    33    44    52  -0.07550 -1.0 2.0
   38    33    44    52   0.20000  1.0 3.0
   38    41   -43    44   0.60050  1.0 1.0
   38    41   -43    44   0.05600 -1.0 2.0
   38    41   -43    44   0.26150  1.0 3.0
   38    41    43    46   0.60050  1.0 1.0
   38    41    43    46   0.05600 -1.0 2.0
   38    41    43    46   0.26150  1.0 3.0
   38    41    43    48   0.60050  1.0 1.0
   38    41    43    48   0.05600 -1.0 2.0
   38    41    43    48   0.26150  1.0 3.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   40    38    41    42   0.00000  1.0 1.0
   40    38    41    43   0.00000  1.0 1.0
   41    43   -44    33  -0.95700  1.0 1.0
   41    43   -44    33  -0.18200 -1.0 2.0
   41    43   -44    33   0.29450  1.0 3.0
   41    43    44    45  -0.11250  1.0 3.0
   41    43    44    52  -0.95700  1.0 1.0
   41    43    44    52  -0.18200 -1.0 2.0
   41    43    44    52   0.29450  1.0 3.0
   41    43    46    67  -0.95700  1.0 1.0
   41    43    46    67  -0.18200 -1.0 2.0
   41    43    46    67   0.29450  1.0 3.0
   41    43    46    47  -0.11250  1.0 3.0
   41    43    46    54  -0.09450  1.0 1.0
   41    43    46    54  -1.12950 -1.0 2.0
   41    43    46    54   0.54000  1.0 3.0
   41    43    48    49  -0.11250  1.0 3.0
   41    43    48    50  -0.11250  1.0 3.0
   41    43    48    51  -0.11250  1.0 3.0
   42    41    43    44   0.30150 -1.0 2.0
   42    41    43    46   0.30150 -1.0 2.0
   42    41    43    48   0.30150 -1.0 2.0
   43    44    52    53   0.15000  1.0 3.0
   43    44    52    55  -0.95700  1.0 1.0
   43    44    52    55  -0.18200 -1.0 2.0
   43    44    52    55   0.29450  1.0 3.0
   43    44    52    59   0.56750  1.0 1.0
   43    44    52    59  -0.07550 -1.0 2.0
   43    44    52    59   0.20000  1.0 3.0
   43    46    54    57  -0.25900  1.0 1.0
   43    46    54    57  -0.47000 -1.0 2.0
   43    46    54    57   0.11750  1.0 3.0
   44    33    38    39   0.15000  1.0 3.0
   44    33    38    40   0.15000  1.0 3.0
   44    33   -38    41  -0.95700  1.0 1.0
   44    33   -38    41  -0.18200 -1.0 2.0
   44    33   -38    41   0.29450  1.0 3.0
   44    43    46    67   0.56750  1.0 1.0
   44    43    46    67  -0.07550 -1.0 2.0
   44    43    46    67   0.20000  1.0 3.0
   44    43    46    47   0.15000  1.0 3.0
   44    43    46    54   0.62750  1.0 1.0
   44    43    46    54  -0.30950 -1.0 2.0
   44    43    46    54   0.27300  1.0 3.0
   44    43    48    49   0.15000  1.0 3.0
   44    43    48    50   0.15000  1.0 3.0
   44    43    48    51   0.15000  1.0 3.0
   44    52    55    56   0.30150 -1.0 2.0
   44    52    55    63   0.60050  1.0 1.0
   44    52    55    63   0.05600 -1.0 2.0
   44    52    55    63   0.26150  1.0 3.0
   44    52    59    60   0.15000  1.0 3.0
   44    52    59    61   0.15000  1.0 3.0
   44    52    59    62   0.15000  1.0 3.0
   45    44    52    53   0.15000  1.0 3.0
   45    44    52    55  -0.11250  1.0 3.0
   45    44    52    59   0.15000  1.0 3.0
   52    55    63    64   0.00000  1.0 1.0
   52    55    63    67   0.60050  1.0 1.0
   52    55    63    67   0.05600 -1.0 2.0
   52    55    63    67   0.26150  1.0 3.0
   52    55    63    84   0.55300  1.0 1.0
   52    55    63    84   1.25850 -1.0 2.0
   52    55    63    84  -0.23600  1.0 3.0
   53    52    55    56   0.00000  1.0 1.0
   53    52    55    63   0.00000  1.0 1.0
   53    52    59    60   0.15000  1.0 3.0
   53    52    59    61   0.15000  1.0 3.0
   53    52    59    62   0.15000  1.0 3.0
   55    52    59    60  -0.11250  1.0 3.0
   55    52    59    61  -0.11250  1.0 3.0
   55    52    59    62  -0.11250  1.0 3.0
   55    63    67    68  -0.11250  1.0 3.0
   55    63    67    70  -0.98800  1.0 1.0
   55    63    67    70   0.48800 -1.0 2.0
   55    63    67    70   0.76800  1.0 3.0
   55    63    67    46  -0.95700  1.0 1.0
   55    63    67    46  -0.18200 -1.0 2.0
   55    63    67    46   0.29450  1.0 3.0
   55    63    84    79  -1.80650  1.0 1.0
   55    63    84    79   0.63900 -1.0 2.0
   55    63    84    79   0.03650  1.0 3.0
   56    55    63    64   0.00000  1.0 1.0
   56    55    63    67   0.30150 -1.0 2.0
   56    55    63    84   0.30150 -1.0 2.0
   63    67   -70    79   0.09700  1.0 1.0
   63    67   -70    79   0.15600 -1.0 2.0
   63    67   -70    79  -0.50800  1.0 3.0
   63    67    70    81   0.09850  1.0 1.0
   63    67    70    81   0.15250 -1.0 2.0
   63    67    70    81  -0.50650  1.0 3.0
   63    67    46    43   0.56750  1.0 1.0
   63    67    46    43  -0.07550 -1.0 2.0
   63    67    46    43   0.20000  1.0 3.0
   63    67    46    47   0.15000  1.0 3.0
   63    67    46    54   0.62750  1.0 1.0
   63    67    46    54  -0.30950 -1.0 2.0
   63    67    46    54   0.27300  1.0 3.0
   64    63    67    68   0.15000  1.0 3.0
   64    63    67    70   0.15000  1.0 3.0
   64    63    67    46   0.15000  1.0 3.0
   64    63    84    79   0.08050  1.0 3.0
   67    63   -84    79  -0.25900  1.0 1.0
   67    63   -84    79  -0.47000 -1.0 2.0
   67    63   -84    79   0.11750  1.0 3.0
   67    70    79    80  -0.64400  1.0 1.0
   67    70    79    80   0.26850 -1.0 2.0
   67    70   -79    84  -0.15000  1.0 1.0
   67    70   -79    84   0.89550 -1.0 2.0
   67    70   -79    84  -0.06900  1.0 3.0
   67    70    81    82   7.00000 -1.0 2.0
   67    70    81    83   7.00000 -1.0 2.0
   67    46    54    57  -0.25900  1.0 1.0
   67    46    54    57  -0.47000 -1.0 2.0
   67    46    54    57   0.11750  1.0 3.0
   68    67    70    79   0.15000  1.0 3.0
   68    67    70    81   0.00000  1.0 1.0
   68    67    46    43   0.15000  1.0 3.0
   68    67    46    47   0.15000  1.0 3.0
   68    67    46    54   0.23400  1.0 3.0
   70    67    46    43   0.34400  1.0 1.0
   70    67    46    43   0.09450 -1.0 2.0
   70    67    46    43   0.11100  1.0 3.0
   70    67    46    47   0.15000  1.0 3.0
   70    67    46    54   0.61850  1.0 1.0
   70    67    46    54  -0.22750 -1.0 2.0
   70    67    46    54   0.15300  1.0 3.0
   70    79   -84    63   2.00000 -1.0 2.0
   79    70    81    82   7.00000 -1.0 2.0
   79    70    81    83   7.00000 -1.0 2.0
   80    79    84    63   3.00000 -1.0 2.0
   84    63    67    68   0.23400  1.0 3.0
   84    63   -67    70   0.61850  1.0 1.0
   84    63   -67    70  -0.22750 -1.0 2.0
   84    63   -67    70   0.15300  1.0 3.0
   84    63    67    46   0.62750  1.0 1.0
   84    63    67    46  -0.30950 -1.0 2.0
   84    63    67    46   0.27300  1.0 3.0
   81    70    79    80   1.00000 -1.0 2.0
   81    70    79    84  -0.56150  1.0 1.0
   81    70    79    84   2.19150 -1.0 2.0
   46    43    44    33   0.56750  1.0 1.0
   46    43    44    33  -0.07550 -1.0 2.0
   46    43    44    33   0.20000  1.0 3.0
   46    43    44    45   0.15000  1.0 3.0
   46    43    44    52   0.56750  1.0 1.0
   46    43    44    52  -0.07550 -1.0 2.0
   46    43    44    52   0.20000  1.0 3.0
   46    43    48    49   0.15000  1.0 3.0
   46    43    48    50   0.15000  1.0 3.0
   46    43    48    51   0.15000  1.0 3.0
   46    67    70    79   0.09700  1.0 1.0
   46    67    70    79   0.15600 -1.0 2.0
   46    67    70    79  -0.50800  1.0 3.0
   46    67    70    81   0.09850  1.0 1.0
   46    67    70    81   0.15250 -1.0 2.0
   46    67    70    81  -0.50650  1.0 3.0
   46    54    57    58   3.00000 -1.0 2.0
   46    54    57    65   2.00000 -1.0 2.0
   47    46    54    57   0.08050  1.0 3.0
   54    57    65    66   1.63100 -1.0 2.0
   54    57    65    69  -0.56150  1.0 1.0
   54    57    65    69   2.19150 -1.0 2.0
   57    65    69    71   7.00000 -1.0 2.0
   57    65    69    75   7.00000 -1.0 2.0
   58    57    65    66   0.00000  1.0 1.0
   58    57    65    69   1.00000 -1.0 2.0
   65    69    71    72   0.00000  1.0 1.0
   65    69    71    73   0.00000  1.0 1.0
   65    69    71    74   0.00000  1.0 1.0
   65    69    75    76   0.00000  1.0 1.0
   65    69    75    77   0.00000  1.0 1.0
   65    69    75    78   0.00000  1.0 1.0
   66    65    69    71   7.00000 -1.0 2.0
   66    65    69    75   7.00000 -1.0 2.0
   71    69    75    76   0.34800  1.0 3.0
   71    69    75    77   0.34800  1.0 3.0
   71    69    75    78   0.34800  1.0 3.0
   75    69    71    72   0.34800  1.0 3.0
   75    69    71    73   0.34800  1.0 3.0
   75    69    71    74   0.34800  1.0 3.0
   59    52    55    56   0.30150 -1.0 2.0
   59    52    55    63   0.60050  1.0 1.0
   59    52    55    63   0.05600 -1.0 2.0
   59    52    55    63   0.26150  1.0 3.0
   48    43    44    33   0.56750  1.0 1.0
   48    43    44    33  -0.07550 -1.0 2.0
   48    43    44    33   0.20000  1.0 3.0
   48    43    44    45   0.15000  1.0 3.0
   48    43    44    52   0.56750  1.0 1.0
   48    43    44    52  -0.07550 -1.0 2.0
   48    43    44    52   0.20000  1.0 3.0
   48    43    46    67   0.56750  1.0 1.0
   48    43    46    67  -0.07550 -1.0 2.0
   48    43    46    67   0.20000  1.0 3.0
   48    43    46    47   0.15000  1.0 3.0
   48    43    46    54   0.62750  1.0 1.0
   48    43    46    54  -0.30950 -1.0 2.0
   48    43    46    54   0.27300  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
   37    30    35    36  10.50000 -1.0 2.0
   38    43    41    42  10.50000 -1.0 2.0
   52    63    55    56  10.50000 -1.0 2.0
   67    79    70    81   1.10000 -1.0 2.0
   70    84    79    80  10.50000 -1.0 2.0
   82    83    81    70   1.10000 -1.0 2.0
   54    65    57    58  10.50000 -1.0 2.0
   57    66    65    69  15.00000 -1.0 2.0
   71    75    69    65  15.00000 -1.0 2.0
END
