* LIGAND DATABASE FILE (OPLS2005)
*
001      89    91    164    241     471
    1     0 S   NP   _N1_     1    33.06695   101.87648   -21.58243
    2     1 S   H    _HN1     2     1.02802    71.61876   150.32579
    3     1 S   H    _H1_     3     1.03444   154.23828    57.04285
    4     1 S   H    _H2_     4     1.02914    96.98115  -102.74712
    5     1 S   CT   _CA1     5     1.50616    49.76887    10.29126
    6     5 S   HC   _HA1     6     1.09558   104.07763   108.92703
    7     5 S   CO3  _C1_     7     1.54205   112.91692    -7.06605
    8     7 S   O2Z  _O11     8     1.26175   116.33805  -150.14931
    9     7 S   O2Z  _O12     9     1.26606   114.45145    30.46847
   10     5 S   CT   _CB1    10     1.53030   106.48274  -133.94474
   11    10 S   HC   HB11    11     1.09395   109.38882   -27.38176
   12    10 S   HC   HB12    12     1.09804   110.42827    87.75664
   13    10 S   CT   _CG1    13     1.53192   113.49304  -149.68127
   14    13 S   HC   HG11    14     1.09512   110.91184   -90.81204
   15    13 S   HC   HG12    15     1.09430   111.87555    28.83073
   16    13 S   C    _CD1    16     1.51555   109.52977   148.87216
   17    16 S   O    _OE1    17     1.22828   121.95650   103.61025
   18    16 S   N    _N2_    18     1.38742   112.61609   -73.90718
   19    18 S   H    _HN2    19     1.01823   118.85703    -4.25257
   20    18 S   CT1  _CA2    20     1.45874   122.47740   170.37304
   21    20 S   HC   _HA2    21     1.09767   108.46719    30.34224
   22    20 S   C    _C2_    22     1.53308   109.12632   -85.09260
   23    22 S   O    _O2_    23     1.23188   120.54931   148.82534
   24    20 S   CT   _CB2    32     1.53231   112.14645   153.52318
   25    24 S   HC   HB21    33     1.09352   110.34481    47.78802
   26    24 S   HC   HB22    34     1.09402   109.73713   167.18616
   27    22 S   N    _N3_    24     1.38283   114.98858   -38.31667
   28    27 S   H    _HN3    25     1.01797   119.46933     2.00779
   29    24 S   S    _SG2    35     1.82502   110.24255   -73.07824
   30    27 S   CT   _CA3    26     1.45471   123.53300   178.34874
   31    30 S   HC   HA31    27     1.09495   109.84753    19.10382
   32    30 S   HC   HA32    28     1.09306   107.13900   135.96910
   33    29 S   CT   _C18    36     1.85754   101.24220   176.04562
   34    30 S   CO3  _C3_    29     1.52917   112.53802  -104.48292
   35    34 S   O2Z  _O31    30     1.26483   115.29529   -69.96099
   36    34 S   O2Z  _O32    31     1.26322   115.16947   110.87887
   37    33 S   CM   _C17    37     1.52119   107.90319  -173.02588
   38    33 S   CT   _C19    86     1.53680   108.81194    68.15760
   39    38 S   HC   _H18    87     1.09575   111.77219   -69.42878
   40    38 S   HC   _H19    88     1.09780   110.25308   173.87222
   41    38 S   HC   _H20    89     1.09581   112.97844    53.45438
   42    37 S   CMA  _C16    38     1.35068   124.68162   116.60083
   43    42 S   OM   _O45    39     1.26274   130.35057   178.11997
   44    37 S   OH   _O44    84     1.39131   115.18046   -65.21263
   45    44 S   HO   _H21    85     0.97519   105.81188  -179.92087
   46    42 S   CT   _C15    40     1.51976   117.76158    -1.36602
   47    46 S   HC   _H16    41     1.09979   107.57363   102.68661
   48    46 S   HC   _H17    42     1.09939   111.19015  -139.45469
   49    46 S   CT   _C14    43     1.52971   113.54870   -17.12606
   50    49 S   HC   _H6_    44     1.09560   107.21877   161.50204
   51    33 S   OS   _O43    45     1.43870   112.67516   -47.89740
   52    49 S   OS   _O42    46     1.42258   110.81493   -80.08853
   53    52 S   P2   _P2_    47     1.63174   119.76218  -119.04536
   54    53 S   O2Z  _O41    48     1.51232   108.67730    60.36797
   55    53 S   O2Z  _O40    49     1.51178   107.87713  -166.60858
   56    53 S   OS   _O39    50     1.62474    99.27381   -53.41082
   57    56 S   P2   _P1_    51     1.62329   131.04580  -163.45827
   58    57 S   O2Z  _O38    52     1.51131   109.44826   -48.05638
   59    57 S   O2Z  _O37    53     1.51341   108.65521    85.46884
   60    57 S   OS   _O36    54     1.63498    98.82161  -160.71873
   61    60 S   CT   _C13    55     1.42278   118.69201   -66.20167
   62    61 S   HC   _H14    56     1.09185   108.05160   -63.86481
   63    61 S   HC   _H15    57     1.09348   109.06305    54.78919
   64    61 S   CT   _C12    58     1.52639   109.25836   175.01945
   65    64 S   HC   _H5_    59     1.09545   110.24143   -51.80825
   66    64 S   CT   _C11    60     1.52465   111.87784  -177.96905
   67    66 S   HC   _H4_    61     1.09393   114.23726    33.87365
   68    66 S   CT   _C10    62     1.51093   102.86612   -89.22443
   69    68 S   HC   _H12    63     1.09644   110.09286    81.80639
   70    68 S   HC   _H13    64     1.09438   114.03968  -156.17562
   71    66 S   OH   _O46    82     1.42599   109.87785   155.38518
   72    71 S   HO   _H22    83     0.97279   107.41011   -65.16202
   73    68 S   CO   _C9_    65     1.52449   101.81802   -35.78396
   74    73 S   HC   _H3_    66     1.09736   109.57686   -83.90039
   75    73 S   N*   _N4_    67     1.46621   113.00702   155.10224
   76    64 S   OS   _O35    81     1.44527   108.56062    65.08625
   77    75 S   CM   _C6_    68     1.38212   120.49929   -91.95803
   78    77 S   HC   _H10    69     1.08475   116.50297    -1.17935
   79    77 S   CM   _C5_    70     1.33876   123.72245   178.67958
   80    79 S   C    _C8_    71     1.48439   118.35715    -0.05234
   81    80 S   O    _O34    72     1.22768   121.80063   179.12598
   82    79 S   CT   _C4_    77     1.49469   123.65229  -179.94405
   83    82 S   HC   _H7_    78     1.09478   110.45839   120.20113
   84    82 S   HC   _H8_    79     1.09520   111.88911     0.17132
   85    82 S   HC   _H9_    80     1.09484   110.45128  -119.73410
   86    80 S   NNB  _N5_    73     1.38170   114.95078    -0.93753
   87    86 S   H    _H11    74     1.01438   116.64307  -179.27449
   88    75 S   C    _C7_    75     1.40204   118.22011    85.29370
   89    88 S   O    _O33    76     1.23252   124.33790     0.84349
  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
  14   2   1   1  13   7   3   2   1  10   5   3   1   7   5   4
   7   3   2   5   7   3   2   5   7   3   2   7  10   5   4  12
   6  10   7  10   6   5   3   1   9   4  10   2  11   4   9   9
   4   4   2   1   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    51    38    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    42    49    51    44    38    39    40    41  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    42    43    46    49    50    51    52    44    45    38    39    40    41  
   35    36  
   36  
    0  
   42    43    46    47    48    49    51    44    45    38    39    40    41  
   39    40    41    42    44    49    51  
   40    41    51  
   41    51  
   51  
   43    46    47    48    49    50    51    52    44    45  
   46    47    48    49    44  
   45    46    51  
    0  
   47    48    49    50    51    52    53  
   48    49    50    51    52  
   49    50    51    52  
   50    51    52    53    54    55    56  
   51    52    53  
   52    53  
   53    54    55    56    57  
   54    55    56    57    58    59    60  
   55    56    57  
   56    57  
   57    58    59    60    61  
   58    59    60    61    62    63    64  
   59    60    61  
   60    61  
   61    62    63    64    65    66    76  
   62    63    64    65    66    67    68    73    76    71  
   63    64    65    66    76  
   64    65    66    76  
   65    66    67    68    69    70    73    74    75    76    71    72  
   66    67    68    73    76    71  
   67    68    69    70    73    74    75    76    71    72  
   68    69    70    73    76    71    72  
   69    70    73    74    75    77    88    76    71    72  
   70    73    74    75    76    71  
   73    74    75    76    71  
   72    73    76  
    0  
   74    75    77    78    79    86    88    89    76  
   75    77    88    76  
   77    78    79    80    86    87    88    89    82    76  
   77    88  
   78    79    80    81    86    88    89    82    83    84    85  
   79    80    88    82  
   80    81    86    87    88    82    83    84    85  
   81    86    87    88    89    82    83    84    85  
   86    87    88    82  
   83    84    85    86  
   84    85  
   85  
    0  
   87    88    89  
   88    89  
   89  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.316400   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.417900   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   3.5500   0.0760  -0.621400   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   44   3.0700   0.1700  -0.404000   1.7660   1.5600   0.021068034  -0.322181743
   45   0.5000   0.0300   0.355200   0.9960   0.8600   0.030040813  -0.651083722
   46   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   3.5000   0.0660   0.392500   1.9750   1.7500   0.005000000  -0.741685710
   50   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   51   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   52   2.8500   0.1400  -0.632500   1.7660   1.5600   0.020110767  -0.896042159
   53   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   54   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   55   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   56   2.8500   0.1400  -0.022200   1.5900   1.4000   0.020110767  -0.896042159
   57   3.7400   0.2000   1.361100   2.1070   1.8700   0.005000000   0.000000000
   58   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   59   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   60   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   61   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   66   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.120000   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   3.1200   0.1700  -0.655000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.0000   0.0000   0.390000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.5000   0.0660   0.510000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0500   0.100000   1.3810   1.2100   0.008598240   0.268726247
   75   3.2500   0.1700  -0.600000   1.8100   1.6000   0.054801302  -1.445846770
   76   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   77   3.5000   0.0800   0.080000   2.0020   1.7750   0.023028004  -0.852763146
   78   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0800  -0.070000   2.0020   1.7750   0.023028004  -0.852763146
   80   3.7500   0.1050   0.450000   1.9250   1.7000   0.001000000  -0.126889456
   81   2.9600   0.2100  -0.420000   1.5250   1.4250   0.001000000  -1.480495490
   82   3.5000   0.0800  -0.140000   1.9750   1.7500   0.005000000  -0.741685710
   83   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   84   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   85   2.5000   0.0500   0.080000   1.4250   1.2500   0.008598240   0.268726247
   86   3.2500   0.1700  -0.510000   1.8100   1.6000   0.054801302  -1.445846770
   87   0.5000   0.0300   0.360000   1.5900   1.4000   0.030040813  -0.651083722
   88   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   89   2.9600   0.2100  -0.400000   1.5250   1.4250   0.001000000  -1.480495490
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  1.510
   33    51   320.000  1.410
   33    38   268.000  1.529
   37    42   465.000  1.376
   37    44   510.000  1.338
   42    43   745.000  1.250
   42    46   270.000  1.512
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   268.000  1.529
   49    50   340.000  1.090
   49    51   320.000  1.410
   49    52   320.000  1.410
   52    53   230.000  1.697
   53    54   525.000  1.480
   53    55   525.000  1.480
   53    56   230.000  1.697
   56    57   230.000  1.697
   57    58   525.000  1.480
   57    59   525.000  1.480
   57    60   230.000  1.697
   60    61   320.000  1.410
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   268.000  1.529
   64    65   340.000  1.090
   64    66   268.000  1.529
   64    76   320.000  1.410
   66    67   340.000  1.090
   66    68   268.000  1.529
   66    71   320.000  1.410
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    73   250.000  1.527
   73    74   340.000  1.090
   73    75   275.000  1.479
   73    76   320.000  1.380
   75    77   448.000  1.365
   75    88   418.000  1.388
   77    78   340.000  1.080
   77    79   549.000  1.340
   79    80   410.000  1.444
   79    82   317.000  1.510
   80    81   570.000  1.229
   80    86   418.000  1.388
   86    87   434.000  1.010
   86    88   418.000  1.388
   88    89   570.000  1.229
   82    83   340.000  1.090
   82    84   340.000  1.090
   82    85   340.000  1.090
   71    72   553.000  0.945
   44    45   553.000  0.945
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   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  112.20000
   29    33    51    85.00000  114.68000
   29    33    38    75.00000  111.63000
   33    37    42    70.00000  124.00000
   33    37    44    90.00000  109.34000
   33    51    49    60.00000  109.50000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   37    42    43    65.00000  137.10300
   37    42    46    65.00000  122.18000
   37    44    45    70.00000  107.45700
   42    46    47    45.00000  110.52000
   42    46    48    45.00000  110.52000
   42    46    49    70.00000  112.02700
   46    42    43    85.00000  112.85300
   46    49    50    37.50000  110.70000
   46    49    51    50.00000  109.50000
   46    49    52    50.00000  109.50000
   48    46    47    33.00000  107.80000
   49    46    47    37.50000  110.70000
   49    46    48    37.50000  110.70000
   49    52    53   100.00000  120.50000
   51    33    37    85.00000  110.90400
   51    49    50    35.00000  109.50000
   52    49    50    35.00000  109.50000
   52    49    51   110.00000  112.65000
   52    53    54   100.00000  108.23000
   52    53    55   100.00000  108.23000
   52    53    56    45.00000  102.60000
   53    56    57    50.00000  132.62000
   55    53    54   140.00000  119.90000
   56    53    54   100.00000  108.23000
   56    53    55   100.00000  108.23000
   56    57    58   100.00000  108.23000
   56    57    59   100.00000  108.23000
   56    57    60    45.00000  102.60000
   57    60    61   100.00000  120.50000
   59    57    58   140.00000  119.90000
   60    57    58   100.00000  108.23000
   60    57    59   100.00000  108.23000
   60    61    62    35.00000  109.50000
   60    61    63    35.00000  109.50000
   60    61    64    50.00000  109.50000
   61    64    65    37.50000  110.70000
   61    64    66    58.35000  112.70000
   61    64    76    50.00000  109.50000
   63    61    62    33.00000  107.80000
   64    61    62    37.50000  110.70000
   64    61    63    37.50000  110.70000
   64    66    67    37.50000  110.70000
   64    66    68    58.35000  112.70000
   64    66    71    50.00000  109.50000
   64    76    73    60.00000  109.50000
   66    64    65    37.50000  110.70000
   66    68    69    37.50000  110.70000
   66    68    70    37.50000  110.70000
   66    68    73    75.00000  109.43000
   66    71    72    55.00000  108.50000
   68    66    67    37.50000  110.70000
   68    73    74    45.00000  112.01100
   68    73    75    75.00000  107.44000
   68    73    76    90.00000  108.56700
   70    68    69    33.00000  107.80000
   73    68    69    45.00000  108.72000
   73    68    70    45.00000  108.72000
   73    75    77    70.00000  121.20000
   73    75    88    70.00000  117.60000
   75    73    74    55.00000  103.44000
   75    77    78    35.00000  119.10000
   75    77    79    70.00000  121.20000
   75    88    86    70.00000  118.60000
   75    88    89    80.00000  120.60000
   77    79    80    70.00000  118.70000
   77    79    82    70.00000  124.00000
   79    77    78    35.00000  120.00000
   79    80    81    80.00000  125.30000
   79    80    86    70.00000  114.10000
   79    82    83    35.00000  109.50000
   79    82    84    35.00000  109.50000
   79    82    85    35.00000  109.50000
   80    86    87    35.00000  116.80000
   80    86    88    70.00000  126.40000
   86    80    81    80.00000  120.60000
   86    88    89    80.00000  120.60000
   88    75    77    70.00000  121.60000
   88    86    87    35.00000  116.80000
   82    79    80    70.00000  119.70000
   84    82    83    33.00000  107.80000
   85    82    83    33.00000  107.80000
   85    82    84    33.00000  107.80000
   76    64    65    35.00000  109.50000
   76    64    66    50.00000  109.50000
   76    73    74    35.00000  109.50000
   76    73    75   105.00000  106.22000
   71    66    67    35.00000  109.50000
   71    66    68    50.00000  109.50000
   44    37    42    80.00000  121.38400
   38    33    37    70.00000  112.02700
   38    33    51    50.00000  109.50000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    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  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    51   0.13850  1.0 1.0
   24    29    33    51  -1.34450 -1.0 2.0
   24    29    33    51   0.57400  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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    42   0.42700  1.0 1.0
   29    33    37    42  -0.70350 -1.0 2.0
   29    33    37    42  -0.43150  1.0 3.0
   29    33    37    44   0.09700  1.0 1.0
   29    33    37    44   0.15600 -1.0 2.0
   29    33    37    44  -0.50800  1.0 3.0
   29    33    51    49   0.14700  1.0 1.0
   29    33    51    49  -1.16150 -1.0 2.0
   29    33    51    49   0.48700  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   0.15000  1.0 3.0
   33    37    42    43   7.00000 -1.0 2.0
   33    37    42    46   7.00000 -1.0 2.0
   33    37    44    45   2.00000 -1.0 2.0
   37    33    51    49  -0.77900  1.0 1.0
   37    33    51    49  -0.36900 -1.0 2.0
   37    33    51    49   0.40400  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    38    41   0.15000  1.0 3.0
   37    42    46    47   0.00000  1.0 1.0
   37    42    46    48   0.00000  1.0 1.0
   37    42   -46    49   0.09850  1.0 1.0
   37    42   -46    49   0.15250 -1.0 2.0
   37    42   -46    49  -0.50650  1.0 3.0
   42    37    44    45  -0.66100  1.0 1.0
   42    37    44    45   1.20850 -1.0 2.0
   42    37    44    45  -0.36000  1.0 3.0
   42    46    49    50   0.15000  1.0 3.0
   42    46    49    51   0.61850  1.0 1.0
   42    46    49    51  -0.22750 -1.0 2.0
   42    46    49    51   0.15300  1.0 3.0
   42    46    49    52   0.61850  1.0 1.0
   42    46    49    52  -0.22750 -1.0 2.0
   42    46    49    52   0.15300  1.0 3.0
   43    42    46    47   0.00000  1.0 1.0
   43    42    46    48   0.00000  1.0 1.0
   43    42    46    49   0.09700  1.0 1.0
   43    42    46    49   0.15600 -1.0 2.0
   43    42    46    49  -0.50800  1.0 3.0
   46    49   -51    33   0.06250  1.0 1.0
   46    49   -51    33  -0.01100 -1.0 2.0
   46    49   -51    33   0.28050  1.0 3.0
   46    49    52    53  -2.65550  1.0 1.0
   46    49    52    53  -0.22350 -1.0 2.0
   46    49    52    53   0.24150  1.0 3.0
   47    46    49    50   0.15000  1.0 3.0
   47    46    49    51   0.23400  1.0 3.0
   47    46    49    52   0.23400  1.0 3.0
   48    46    49    50   0.15000  1.0 3.0
   48    46    49    51   0.23400  1.0 3.0
   48    46    49    52   0.23400  1.0 3.0
   49    52    53    54   0.00000  1.0 1.0
   49    52    53    55   0.00000  1.0 1.0
   49    52    53    56   0.05050  1.0 1.0
   49    52    53    56  -1.30700 -1.0 2.0
   49    52    53    56   0.91550  1.0 3.0
   50    49    51    33   0.37050  1.0 3.0
   50    49    52    53   0.03000  1.0 3.0
   51    33   -37    42   0.39000  1.0 1.0
   51    33   -37    42  -0.05800 -1.0 2.0
   51    33   -37    42  -0.55150  1.0 3.0
   51    33    37    44   0.09700  1.0 1.0
   51    33    37    44   0.15600 -1.0 2.0
   51    33    37    44  -0.50800  1.0 3.0
   51    33    38    39   0.23400  1.0 3.0
   51    33    38    40   0.23400  1.0 3.0
   51    33    38    41   0.23400  1.0 3.0
   51    49    52    53   0.37500  1.0 3.0
   52    49    51    33  -0.81800  1.0 1.0
   52    53    56    57   0.15000  1.0 3.0
   53    56    57    58   0.50000  1.0 3.0
   53    56    57    59   0.50000  1.0 3.0
   53    56    57    60   0.15000  1.0 3.0
   54    53    56    57   0.50000  1.0 3.0
   55    53    56    57   0.50000  1.0 3.0
   56    57    60    61   0.05050  1.0 1.0
   56    57    60    61  -1.30700 -1.0 2.0
   56    57    60    61   0.91550  1.0 3.0
   57    60    61    62   0.03000  1.0 3.0
   57    60    61    63   0.03000  1.0 3.0
   57    60    61    64  -2.65550  1.0 1.0
   57    60    61    64  -0.22350 -1.0 2.0
   57    60    61    64   0.24150  1.0 3.0
   58    57    60    61   0.00000  1.0 1.0
   59    57    60    61   0.00000  1.0 1.0
   60    61    64    65   0.23400  1.0 3.0
   60    61    64    66   0.62750  1.0 1.0
   60    61    64    66  -0.30950 -1.0 2.0
   60    61    64    66   0.27300  1.0 3.0
   60    61    64    76   1.11900  1.0 1.0
   60    61    64    76  -1.16350 -1.0 2.0
   60    61    64    76  -0.34150  1.0 3.0
   61    64    66    67   0.15000  1.0 3.0
   61    64    66    68   0.56750  1.0 1.0
   61    64    66    68  -0.07550 -1.0 2.0
   61    64    66    68   0.20000  1.0 3.0
   61    64    66    71   0.86500  1.0 1.0
   61    64    66    71  -0.17500 -1.0 2.0
   61    64    66    71   0.20800  1.0 3.0
   61    64    76    73   0.06250  1.0 1.0
   61    64    76    73  -0.01100 -1.0 2.0
   61    64    76    73   0.28050  1.0 3.0
   62    61    64    65   0.15000  1.0 3.0
   62    61    64    66   0.15000  1.0 3.0
   62    61    64    76   0.23400  1.0 3.0
   63    61    64    65   0.15000  1.0 3.0
   63    61    64    66   0.15000  1.0 3.0
   63    61    64    76   0.23400  1.0 3.0
   64    66    68    69   0.15000  1.0 3.0
   64    66    68    70   0.15000  1.0 3.0
   64    66   -68    73   3.97050  1.0 1.0
   64    66    71    72  -0.11600  1.0 1.0
   64    66    71    72  -0.09450 -1.0 2.0
   64    66    71    72   0.21250  1.0 3.0
   65    64    66    67   0.15000  1.0 3.0
   65    64    66    68   0.15000  1.0 3.0
   65    64    66    71   0.23400  1.0 3.0
   65    64    76    73   0.37050  1.0 3.0
   66    64   -76    73   0.06250  1.0 1.0
   66    64   -76    73  -0.01100 -1.0 2.0
   66    64   -76    73   0.28050  1.0 3.0
   66    68    73    74   0.15000  1.0 3.0
   66    68    73    75  -0.27100  1.0 1.0
   66    68    73    75  -0.01700 -1.0 2.0
   66    68    73    75  -0.48600  1.0 3.0
   66    68   -73    76   0.62750  1.0 1.0
   66    68   -73    76  -0.30950 -1.0 2.0
   66    68   -73    76   0.27300  1.0 3.0
   67    66    68    69   0.15000  1.0 3.0
   67    66    68    70   0.15000  1.0 3.0
   67    66    68    73   0.15000  1.0 3.0
   67    66    71    72   0.19450  1.0 3.0
   68    66    71    72  -0.11600  1.0 1.0
   68    66    71    72  -0.09450 -1.0 2.0
   68    66    71    72   0.21250  1.0 3.0
   68    73    75    77   2.08450  1.0 1.0
   68    73    75    77  -0.39300 -1.0 2.0
   68    73    75    77   0.23400  1.0 3.0
   68    73    75    88  -0.43950  1.0 1.0
   68    73    75    88  -0.08100 -1.0 2.0
   68    73    75    88   0.03350  1.0 3.0
   68    73   -76    64   0.06250  1.0 1.0
   68    73   -76    64  -0.01100 -1.0 2.0
   68    73   -76    64   0.28050  1.0 3.0
   69    68    73    74   0.15000  1.0 3.0
   69    68    73    75   0.15000  1.0 3.0
   69    68    73    76   0.23400  1.0 3.0
   70    68    73    74   0.15000  1.0 3.0
   70    68    73    75   0.15000  1.0 3.0
   70    68    73    76   0.23400  1.0 3.0
   73    75    77    78   1.88100 -1.0 2.0
   73    75    77    79  -0.88150  1.0 1.0
   73    75    77    79   2.95600 -1.0 2.0
   73    75    88    86   3.62500 -1.0 2.0
   73    75    88    89   3.04450 -1.0 2.0
   74    73    75    77   0.00000  1.0 1.0
   74    73    75    88   0.00000  1.0 1.0
   74    73    76    64   0.37050  1.0 3.0
   75    73    76    64  -2.37750  1.0 1.0
   75    73    76    64  -0.08150 -1.0 2.0
   75    73    76    64   0.59000  1.0 3.0
   75    77    79    80   7.00000 -1.0 2.0
   75    77    79    82   7.00000 -1.0 2.0
   77    75    88    86   3.62500 -1.0 2.0
   77    75    88    89   2.67200 -1.0 2.0
   77    79    80    81   1.00000 -1.0 2.0
   77    79   -80    86   1.50000 -1.0 2.0
   77    79    82    83   0.00000  1.0 1.0
   77    79    82    84   0.00000  1.0 1.0
   77    79    82    85   0.00000  1.0 1.0
   78    77    79    80   7.00000 -1.0 2.0
   78    77    79    82   7.00000 -1.0 2.0
   79    80    86    87   1.52500 -1.0 2.0
   79    80    86    88   7.00000 -1.0 2.0
   80    79    82    83   0.15000  1.0 3.0
   80    79    82    84   0.15000  1.0 3.0
   80    79    82    85   0.15000  1.0 3.0
   80    86   -88    75   3.00000 -1.0 2.0
   80    86    88    89   3.04450 -1.0 2.0
   81    80    86    87   2.45000 -1.0 2.0
   81    80    86    88   3.04450 -1.0 2.0
   87    86    88    75   2.56700 -1.0 2.0
   87    86    88    89   2.45000 -1.0 2.0
   88    75    77    78   1.44600  1.0 1.0
   88    75   -77    79  -0.18900  1.0 1.0
   88    75   -77    79   1.70900 -1.0 2.0
   82    79    80    81  -0.64400  1.0 1.0
   82    79    80    81   0.26850 -1.0 2.0
   82    79    80    86   1.50000 -1.0 2.0
   76    64    66    67   0.23400  1.0 3.0
   76    64   -66    68   0.62750  1.0 1.0
   76    64   -66    68  -0.30950 -1.0 2.0
   76    64   -66    68   0.27300  1.0 3.0
   76    64    66    71   3.69350  1.0 1.0
   76    64    66    71  -1.82950 -1.0 2.0
   76    73    75    77  -0.28000  1.0 1.0
   76    73    75    77  -1.16550 -1.0 2.0
   76    73    75    88  -2.75650  1.0 1.0
   76    73    75    88  -1.18150 -1.0 2.0
   76    73    75    88   0.81900  1.0 3.0
   71    66    68    69   0.23400  1.0 3.0
   71    66    68    70   0.23400  1.0 3.0
   71    66    68    73   0.86500  1.0 1.0
   71    66    68    73  -0.17500 -1.0 2.0
   71    66    68    73   0.20800  1.0 3.0
   44    37    42    43   7.00000 -1.0 2.0
   44    37    42    46   7.00000 -1.0 2.0
   38    33    37    42   0.09850  1.0 1.0
   38    33    37    42   0.15250 -1.0 2.0
   38    33    37    42  -0.50650  1.0 3.0
   38    33    37    44   0.09700  1.0 1.0
   38    33    37    44   0.15600 -1.0 2.0
   38    33    37    44  -0.50800  1.0 3.0
   38    33    51    49   0.06250  1.0 1.0
   38    33    51    49  -0.01100 -1.0 2.0
   38    33    51    49   0.28050  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
   35    30    34    36  10.50000 -1.0 2.0
   33    44    37    42   1.10000 -1.0 2.0
   46    43    42    37   1.10000 -1.0 2.0
   77    88    75    73   1.00000 -1.0 2.0
   75    78    77    79   1.10000 -1.0 2.0
   80    82    79    77   1.10000 -1.0 2.0
   79    86    80    81  10.50000 -1.0 2.0
   87    80    86    88   1.00000 -1.0 2.0
   75    86    88    89  10.50000 -1.0 2.0
END
