* LIGAND DATABASE FILE (OPLS2005)
*
001      84    86    160    255     479
    1     0 S   NP   _N1_     1    28.95908    96.46624   -25.34274
    2     1 S   H    _HN1     2     1.02947    71.67075     0.69717
    3     1 S   H    _H1_     3     1.02826    35.42085   179.65736
    4     1 S   H    _H2_     4     1.02796   119.16178  -100.57857
    5     1 S   CT   _CA1     5     1.50123   124.85862   103.23841
    6     5 S   HC   _HA1     6     1.09574   105.15542    96.30750
    7     5 S   CO3  _C1_     7     1.53760   112.50270   -23.89758
    8     7 S   O2Z  _O11     8     1.26374   115.00408   -41.91954
    9     7 S   O2Z  _O12     9     1.26237   114.94108   137.11312
   10     5 S   CT   _CB1    10     1.53059   107.40805  -145.71770
   11    10 S   HC   HB11    11     1.09844   109.30379   -49.36811
   12    10 S   HC   HB12    12     1.09811   110.48273    67.21745
   13    10 S   CT   _CG1    13     1.53030   112.65828  -170.30304
   14    13 S   HC   HG11    14     1.09566   110.75860   -68.04113
   15    13 S   HC   HG12    15     1.09670   109.67367    51.21318
   16    13 S   C    _CD1    16     1.51812   111.92855   171.70845
   17    16 S   O    _OE1    17     1.22759   123.15125    13.91452
   18    16 S   N    _N2_    18     1.38645   111.87630  -166.08947
   19    18 S   H    _HN2    19     1.01575   118.98376     0.92704
   20    18 S   CT1  _CA2    20     1.46224   123.35731   176.01228
   21    20 S   HC   _HA2    21     1.09739   109.28664     7.88381
   22    20 S   C    _C2_    22     1.53690   108.81532  -107.60390
   23    22 S   O    _O2_    23     1.23081   122.23440  -148.65358
   24    20 S   CT   _CB2    32     1.53309   111.65637   129.91836
   25    24 S   HC   HB21    33     1.09538   110.03565    56.54517
   26    24 S   HC   HB22    34     1.09523   110.10299   175.58465
   27    22 S   N    _N3_    24     1.38308   113.87266    38.82608
   28    27 S   H    _HN3    25     1.01538   119.63065    -3.09022
   29    24 S   S    _SG2    35     1.82689   111.54444   -64.68610
   30    27 S   CT   _CA3    26     1.45286   123.32297   177.26827
   31    30 S   HC   HA31    27     1.09546   107.49779   -65.27798
   32    30 S   HC   HA32    28     1.09554   108.02328    51.19682
   33    29 S   CT   _C10    36     1.82827    99.43985  -176.45017
   34    33 S   HC   _H3_    37     1.09571   108.92784    45.66056
   35    30 S   CO3  _C3_    29     1.52988   114.00767   173.20283
   36    35 S   O2Z  _O31    30     1.26389   116.06875    -0.62651
   37    35 S   O2Z  _O32    31     1.26422   114.42307   179.43629
   38    33 S   CM   _C4_    38     1.49439   110.44443   -75.66586
   39    38 S   HC   _H27    39     1.08294   122.70679    74.90207
   40    38 S   CMA  _C5_    40     1.34539   113.89307  -105.29105
   41    40 S   OM   _O20    41     1.25842   132.72417   178.64289
   42    40 S   CT   _C18    42     1.56796   109.99234     1.74608
   43    33 S   CT   _C12    43     1.55220   117.12009   170.14511
   44    43 S   HC   _H32    44     1.10304   102.67420  -160.30543
   45    42 S   CT   _C16    62     1.57455   113.09966  -139.50494
   46    45 S   HC   _H36    63     1.09435   107.65527   -52.18069
   47    42 S   CT   _C22    81     1.54594   105.97579    96.50134
   48    47 S   HC   _H47    82     1.08803   113.08038  -151.05029
   49    47 S   HC   _H48    83     1.09240   111.32357    86.47349
   50    47 S   HC   _H49    84     1.09587   112.79447   -31.26800
   51    43 S   CT   _C14    45     1.54684   118.08358   -47.15706
   52    51 S   HC   _H34    46     1.09533   110.87662    70.77474
   53    45 S   OS   _O25    64     1.46547   106.87372    61.85558
   54    51 S   CT   _C17    47     1.55218   111.85130  -166.87338
   55    54 S   HC   _H37    48     1.09717   109.43219    55.20179
   56    53 S   CO4  _C9_    65     1.35875   118.83616  -142.75515
   57    56 S   O    _O22    66     1.22224   126.22372    -3.93592
   58    51 S   CT   _C21    77     1.54959   110.04811   -46.61705
   59    58 S   HC   _H44    78     1.09571   110.88264   -62.85850
   60    58 S   HC   _H45    79     1.09500   111.51529   176.72954
   61    58 S   HC   _H46    80     1.09162   112.68076    58.04265
   62    54 S   CT   _C15    49     1.52782   118.24254   -70.75667
   63    62 S   HC   _H35    50     1.10154   106.31201  -161.71411
   64    56 S   CM   _C8_    67     1.48990   109.18268   176.66106
   65    54 S   OH   _O24    75     1.44129   107.42355   169.86865
   66    65 S   HO   _H50    76     0.97238   107.80660  -167.42243
   67    62 S   CT   _C13    51     1.52136   120.30151    76.82891
   68    67 S   HC   _H33    52     1.09958   106.50537    85.31742
   69    64 S   CM   _C7_    68     1.34136   117.44975   175.71230
   70    69 S   HC   _H28    69     1.08547   120.95305   179.73239
   71    69 S   HC   _H29    70     1.08533   122.43879    -0.21306
   72    64 S   CT   _C19    71     1.49808   120.02058    -4.73061
   73    72 S   HC   _H38    72     1.09510   110.56728   -58.74122
   74    72 S   HC   _H39    73     1.09506   110.62190    61.75181
   75    72 S   HC   _H40    74     1.09534   111.88403  -178.45440
   76    67 S   CT   _C11    53     1.53768    99.70274  -164.12070
   77    76 S   HC   _H31    54     1.09993   108.03118   -78.04816
   78    76 S   CO4  _C6_    55     1.50608   102.72064    33.04566
   79    78 S   O    _O21    56     1.22052   126.40241   161.36975
   80    76 S   CT   _C20    58     1.51632   118.24716   159.91568
   81    80 S   HC   _H41    59     1.09188   112.92568   -67.39623
   82    80 S   HC   _H42    60     1.09598   110.12339   173.82460
   83    80 S   HC   _H43    61     1.09459   110.86660    54.84125
   84    62 S   OS   _O23    57     1.43494   112.30303   -48.22998
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  14   7   2   1   1   9   4  13   4  18  19   6  20   7   6   2
   1   1  13   8   9  14   7  10   3   5   2   1   1  11   6   7
   3   1  10   5   6   2   1   3   2   1   1   8   7   6   2   4
   2   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    43    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    42    43    44    51  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    51    52    54    45    58    47  
   38    39    40    42    43    44    51  
   36    37  
   37  
    0  
   39    40    41    42    43    44    51    45    47  
   40    41    42    43  
   41    42    43    44    51    67    45    46    53    47    48    49    50  
   42    43    45    47  
   43    44    51    52    54    62    67    68    76    45    46    53    56    58    47    48    49    50  
   44    51    52    54    55    62    67    45    46    53    65    58    59    60    61    47    48    49    50  
   51    52    54    45    58    47  
   46    53    56    57    64    47    48    49    50    51    54    62    63    67    68    76    77    78    80    84  
   53    56    47    62    67    68    76  
   48    49    50    51    53    67  
   49    50  
   50  
    0  
   52    54    55    62    63    67    84    65    66    58    59    60    61  
   54    55    62    65    58    59    60    61  
   56    57    64    69    72    62    67    68    76  
   55    62    63    67    68    76    78    84    65    66    58    59    60    61  
   62    63    67    84    65    66    58  
   57    64    69    70    71    72    73    74    75    67  
   64    69    72  
   59    60    61    62    65  
   60    61  
   61  
    0  
   63    67    68    76    77    78    79    84    80    65    66  
   67    68    76    78    84    65  
   69    70    71    72    73    74    75  
   66    67    84  
    0  
   68    76    77    78    79    84    80    81    82    83  
   76    77    78    84    80  
   70    71    72    73    74    75  
   71    72  
   72  
   73    74    75  
   74    75  
   75  
    0  
   77    78    79    84    80    81    82    83  
   78    79    84    80    81    82    83  
   79    84    80    81    82    83  
   84    80  
   81    82    83    84  
   82    83  
   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   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   41   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   42   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   43   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   47   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   52   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   53   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   54   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   58   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   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   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   65   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   66   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   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  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   70   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   71   2.4200   0.0300   0.115000   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   78   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   79   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   80   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   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   317.000  1.510
   33    43   268.000  1.529
   38    39   340.000  1.080
   38    40   465.000  1.376
   40    41   745.000  1.250
   40    42   270.000  1.512
   42    43   268.000  1.529
   42    45   268.000  1.529
   42    47   268.000  1.529
   43    44   340.000  1.090
   43    51   268.000  1.529
   51    52   340.000  1.090
   51    54   268.000  1.529
   51    58   268.000  1.529
   54    55   340.000  1.090
   54    62   268.000  1.529
   54    65   320.000  1.410
   62    63   340.000  1.090
   62    67   268.000  1.529
   62    84   320.000  1.410
   67    68   340.000  1.090
   67    76   268.000  1.529
   67    45   268.000  1.529
   76    77   340.000  1.090
   76    78   317.000  1.522
   76    80   268.000  1.529
   78    79   570.000  1.229
   78    84   214.000  1.327
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   45    46   340.000  1.090
   45    53   320.000  1.410
   53    56   214.000  1.327
   56    57   570.000  1.229
   56    64   320.000  1.462
   64    69   549.000  1.340
   64    72   317.000  1.510
   69    70   340.000  1.080
   69    71   340.000  1.080
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   65    66   553.000  0.945
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   340.000  1.090
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   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  112.20000
   29    33    43    75.00000  111.63000
   33    38    39    35.00000  117.00000
   33    38    40    70.00000  124.00000
   33    43    42    58.35000  112.70000
   33    43    44    37.50000  110.70000
   33    43    51    58.35000  112.70000
   38    33    34    35.00000  109.50000
   38    40    41    65.00000  137.10300
   38    40    42    65.00000  122.18000
   40    38    39    40.00000  120.50800
   40    42    43    70.00000  112.02700
   40    42    45    70.00000  112.02700
   40    42    47    70.00000  112.02700
   42    40    41    85.00000  112.85300
   42    43    44    37.50000  110.70000
   42    43    51    58.35000  112.70000
   42    45    67    58.35000  112.70000
   42    45    46    37.50000  110.70000
   42    45    53    50.00000  109.50000
   42    47    48    37.50000  110.70000
   42    47    49    37.50000  110.70000
   42    47    50    37.50000  110.70000
   43    33    34    37.50000  110.70000
   43    33    38    70.00000  112.02700
   43    51    52    37.50000  110.70000
   43    51    54    58.35000  112.70000
   43    51    58    58.35000  112.70000
   51    43    44    37.50000  110.70000
   51    54    55    37.50000  110.70000
   51    54    62    58.35000  112.70000
   51    54    65    50.00000  109.50000
   51    58    59    37.50000  110.70000
   51    58    60    37.50000  110.70000
   51    58    61    37.50000  110.70000
   54    51    52    37.50000  110.70000
   54    62    63    37.50000  110.70000
   54    62    67    58.35000  112.70000
   54    62    84    50.00000  109.50000
   54    65    66    55.00000  108.50000
   62    54    55    37.50000  110.70000
   62    67    68    37.50000  110.70000
   62    67    76    58.35000  112.70000
   62    67    45    58.35000  112.70000
   62    84    78    83.00000  116.90000
   67    62    63    37.50000  110.70000
   67    76    77    37.50000  110.70000
   67    76    78    63.00000  111.10000
   67    76    80    58.35000  112.70000
   67    45    46    37.50000  110.70000
   67    45    53    50.00000  109.50000
   76    67    68    37.50000  110.70000
   76    78    79    80.00000  120.40000
   76    78    84    81.00000  111.40000
   76    80    81    37.50000  110.70000
   76    80    82    37.50000  110.70000
   76    80    83    37.50000  110.70000
   78    76    77    35.00000  109.50000
   84    62    63    35.00000  109.50000
   84    62    67    50.00000  109.50000
   84    78    79    83.00000  123.40000
   80    76    77    37.50000  110.70000
   80    76    78    63.00000  111.10000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   45    42    43    58.35000  112.70000
   45    67    68    37.50000  110.70000
   45    67    76    58.35000  112.70000
   45    53    56    83.00000  116.90000
   53    45    46    35.00000  109.50000
   53    56    57    83.00000  123.40000
   53    56    64    90.00000  111.29400
   56    64    69    65.00000  118.96000
   56    64    72    65.00000  116.34900
   64    56    57    80.00000  123.72100
   64    69    70    35.00000  120.00000
   64    69    71    35.00000  120.00000
   64    72    73    35.00000  109.50000
   64    72    74    35.00000  109.50000
   64    72    75    35.00000  109.50000
   71    69    70    35.00000  117.00000
   72    64    69    70.00000  124.00000
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   65    54    55    35.00000  109.50000
   65    54    62    50.00000  109.50000
   58    51    52    37.50000  110.70000
   58    51    54    58.35000  112.70000
   60    58    59    33.00000  107.80000
   61    58    59    33.00000  107.80000
   61    58    60    33.00000  107.80000
   47    42    43    58.35000  112.70000
   47    42    45    58.35000  112.70000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    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  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.00000  1.0 1.0
   29    33    38    40   0.42700  1.0 1.0
   29    33    38    40  -0.70350 -1.0 2.0
   29    33    38    40  -0.43150  1.0 3.0
   29    33    43    42   0.44750  1.0 1.0
   29    33    43    42  -0.17800 -1.0 2.0
   29    33    43    42   0.20200  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    51   0.44750  1.0 1.0
   29    33    43    51  -0.17800 -1.0 2.0
   29    33    43    51   0.20200  1.0 3.0
   33    38    40    41   7.00000 -1.0 2.0
   33    38   -40    42   7.00000 -1.0 2.0
   33    43    51    52   0.15000  1.0 3.0
   33    43    51    54   0.56750  1.0 1.0
   33    43    51    54  -0.07550 -1.0 2.0
   33    43    51    54   0.20000  1.0 3.0
   33    43    51    58   0.56750  1.0 1.0
   33    43    51    58  -0.07550 -1.0 2.0
   33    43    51    58   0.20000  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    40   0.00000  1.0 1.0
   34    33    43    42   0.15000  1.0 3.0
   34    33    43    44   0.15000  1.0 3.0
   34    33    43    51   0.15000  1.0 3.0
   38    33   -43    42   0.34400  1.0 1.0
   38    33   -43    42   0.09450 -1.0 2.0
   38    33   -43    42   0.11100  1.0 3.0
   38    33    43    44   0.15000  1.0 3.0
   38    33    43    51   0.34400  1.0 1.0
   38    33    43    51   0.09450 -1.0 2.0
   38    33    43    51   0.11100  1.0 3.0
   38    40   -42    43   0.09850  1.0 1.0
   38    40   -42    43   0.15250 -1.0 2.0
   38    40   -42    43  -0.50650  1.0 3.0
   38    40    42    45   0.09850  1.0 1.0
   38    40    42    45   0.15250 -1.0 2.0
   38    40    42    45  -0.50650  1.0 3.0
   38    40    42    47   0.09850  1.0 1.0
   38    40    42    47   0.15250 -1.0 2.0
   38    40    42    47  -0.50650  1.0 3.0
   39    38    40    41   7.00000 -1.0 2.0
   39    38    40    42   7.00000 -1.0 2.0
   40    42   -43    33   0.34400  1.0 1.0
   40    42   -43    33   0.09450 -1.0 2.0
   40    42   -43    33   0.11100  1.0 3.0
   40    42    43    44   0.15000  1.0 3.0
   40    42    43    51   0.34400  1.0 1.0
   40    42    43    51   0.09450 -1.0 2.0
   40    42    43    51   0.11100  1.0 3.0
   40    42    45    67   0.34400  1.0 1.0
   40    42    45    67   0.09450 -1.0 2.0
   40    42    45    67   0.11100  1.0 3.0
   40    42    45    46   0.15000  1.0 3.0
   40    42    45    53   0.61850  1.0 1.0
   40    42    45    53  -0.22750 -1.0 2.0
   40    42    45    53   0.15300  1.0 3.0
   40    42    47    48   0.15000  1.0 3.0
   40    42    47    49   0.15000  1.0 3.0
   40    42    47    50   0.15000  1.0 3.0
   41    40    42    43   0.09700  1.0 1.0
   41    40    42    43   0.15600 -1.0 2.0
   41    40    42    43  -0.50800  1.0 3.0
   41    40    42    45   0.09700  1.0 1.0
   41    40    42    45   0.15600 -1.0 2.0
   41    40    42    45  -0.50800  1.0 3.0
   41    40    42    47   0.09700  1.0 1.0
   41    40    42    47   0.15600 -1.0 2.0
   41    40    42    47  -0.50800  1.0 3.0
   42    43    51    52   0.15000  1.0 3.0
   42    43    51    54   0.56750  1.0 1.0
   42    43    51    54  -0.07550 -1.0 2.0
   42    43    51    54   0.20000  1.0 3.0
   42    43    51    58   0.56750  1.0 1.0
   42    43    51    58  -0.07550 -1.0 2.0
   42    43    51    58   0.20000  1.0 3.0
   42    45    53    56  -0.25900  1.0 1.0
   42    45    53    56  -0.47000 -1.0 2.0
   42    45    53    56   0.11750  1.0 3.0
   43    33    38    39   0.00000  1.0 1.0
   43    33   -38    40   0.09850  1.0 1.0
   43    33   -38    40   0.15250 -1.0 2.0
   43    33   -38    40  -0.50650  1.0 3.0
   43    42    45    67   0.56750  1.0 1.0
   43    42    45    67  -0.07550 -1.0 2.0
   43    42    45    67   0.20000  1.0 3.0
   43    42    45    46   0.15000  1.0 3.0
   43    42    45    53   0.62750  1.0 1.0
   43    42    45    53  -0.30950 -1.0 2.0
   43    42    45    53   0.27300  1.0 3.0
   43    42    47    48   0.15000  1.0 3.0
   43    42    47    49   0.15000  1.0 3.0
   43    42    47    50   0.15000  1.0 3.0
   43    51    54    55   0.15000  1.0 3.0
   43    51    54    62   0.56750  1.0 1.0
   43    51    54    62  -0.07550 -1.0 2.0
   43    51    54    62   0.20000  1.0 3.0
   43    51    54    65   0.86500  1.0 1.0
   43    51    54    65  -0.17500 -1.0 2.0
   43    51    54    65   0.20800  1.0 3.0
   43    51    58    59   0.15000  1.0 3.0
   43    51    58    60   0.15000  1.0 3.0
   43    51    58    61   0.15000  1.0 3.0
   44    43    51    52   0.15000  1.0 3.0
   44    43    51    54   0.15000  1.0 3.0
   44    43    51    58   0.15000  1.0 3.0
   51    54    62    63   0.15000  1.0 3.0
   51    54    62    67   0.56750  1.0 1.0
   51    54    62    67  -0.07550 -1.0 2.0
   51    54    62    67   0.20000  1.0 3.0
   51    54    62    84   0.62750  1.0 1.0
   51    54    62    84  -0.30950 -1.0 2.0
   51    54    62    84   0.27300  1.0 3.0
   51    54    65    66  -0.11600  1.0 1.0
   51    54    65    66  -0.09450 -1.0 2.0
   51    54    65    66   0.21250  1.0 3.0
   52    51    54    55   0.15000  1.0 3.0
   52    51    54    62   0.15000  1.0 3.0
   52    51    54    65   0.23400  1.0 3.0
   52    51    58    59   0.15000  1.0 3.0
   52    51    58    60   0.15000  1.0 3.0
   52    51    58    61   0.15000  1.0 3.0
   54    51    58    59   0.15000  1.0 3.0
   54    51    58    60   0.15000  1.0 3.0
   54    51    58    61   0.15000  1.0 3.0
   54    62    67    68   0.15000  1.0 3.0
   54    62    67    76   0.56750  1.0 1.0
   54    62    67    76  -0.07550 -1.0 2.0
   54    62    67    76   0.20000  1.0 3.0
   54    62    67    45   0.56750  1.0 1.0
   54    62    67    45  -0.07550 -1.0 2.0
   54    62    67    45   0.20000  1.0 3.0
   54    62    84    78  -0.25900  1.0 1.0
   54    62    84    78  -0.47000 -1.0 2.0
   54    62    84    78   0.11750  1.0 3.0
   55    54    62    63   0.15000  1.0 3.0
   55    54    62    67   0.15000  1.0 3.0
   55    54    62    84   0.23400  1.0 3.0
   55    54    65    66   0.19450  1.0 3.0
   62    54    65    66  -0.11600  1.0 1.0
   62    54    65    66  -0.09450 -1.0 2.0
   62    54    65    66   0.21250  1.0 3.0
   62    67    76    77   0.15000  1.0 3.0
   62    67   -76    78  -0.95700  1.0 1.0
   62    67   -76    78  -0.18200 -1.0 2.0
   62    67   -76    78   0.29450  1.0 3.0
   62    67    76    80   0.56750  1.0 1.0
   62    67    76    80  -0.07550 -1.0 2.0
   62    67    76    80   0.20000  1.0 3.0
   62    67    45    42   0.56750  1.0 1.0
   62    67    45    42  -0.07550 -1.0 2.0
   62    67    45    42   0.20000  1.0 3.0
   62    67    45    46   0.15000  1.0 3.0
   62    67    45    53   0.62750  1.0 1.0
   62    67    45    53  -0.30950 -1.0 2.0
   62    67    45    53   0.27300  1.0 3.0
   63    62    67    68   0.15000  1.0 3.0
   63    62    67    76   0.15000  1.0 3.0
   63    62    67    45   0.15000  1.0 3.0
   63    62    84    78   0.08050  1.0 3.0
   67    62   -84    78  -0.25900  1.0 1.0
   67    62   -84    78  -0.47000 -1.0 2.0
   67    62   -84    78   0.11750  1.0 3.0
   67    76    78    79   0.30150 -1.0 2.0
   67    76   -78    84   0.36750  1.0 3.0
   67    76    80    81   0.15000  1.0 3.0
   67    76    80    82   0.15000  1.0 3.0
   67    76    80    83   0.15000  1.0 3.0
   67    45    53    56  -0.25900  1.0 1.0
   67    45    53    56  -0.47000 -1.0 2.0
   67    45    53    56   0.11750  1.0 3.0
   68    67    76    77   0.15000  1.0 3.0
   68    67    76    78  -0.11250  1.0 3.0
   68    67    76    80   0.15000  1.0 3.0
   68    67    45    42   0.15000  1.0 3.0
   68    67    45    46   0.15000  1.0 3.0
   68    67    45    53   0.23400  1.0 3.0
   76    67    45    42   0.56750  1.0 1.0
   76    67    45    42  -0.07550 -1.0 2.0
   76    67    45    42   0.20000  1.0 3.0
   76    67    45    46   0.15000  1.0 3.0
   76    67    45    53   0.62750  1.0 1.0
   76    67    45    53  -0.30950 -1.0 2.0
   76    67    45    53   0.27300  1.0 3.0
   76    78   -84    62   1.63150  1.0 1.0
   76    78   -84    62   2.92000 -1.0 2.0
   77    76    78    79   0.00000  1.0 1.0
   77    76    78    84   0.00000  1.0 1.0
   77    76    80    81   0.15000  1.0 3.0
   77    76    80    82   0.15000  1.0 3.0
   77    76    80    83   0.15000  1.0 3.0
   78    76    80    81  -0.11250  1.0 3.0
   78    76    80    82  -0.11250  1.0 3.0
   78    76    80    83  -0.11250  1.0 3.0
   79    78    84    62   3.00000 -1.0 2.0
   84    62    67    68   0.23400  1.0 3.0
   84    62   -67    76   0.62750  1.0 1.0
   84    62   -67    76  -0.30950 -1.0 2.0
   84    62   -67    76   0.27300  1.0 3.0
   84    62    67    45   0.62750  1.0 1.0
   84    62    67    45  -0.30950 -1.0 2.0
   84    62    67    45   0.27300  1.0 3.0
   80    76    78    79   0.30150 -1.0 2.0
   80    76    78    84   0.36750  1.0 3.0
   45    42    43    33   0.56750  1.0 1.0
   45    42    43    33  -0.07550 -1.0 2.0
   45    42    43    33   0.20000  1.0 3.0
   45    42    43    44   0.15000  1.0 3.0
   45    42    43    51   0.56750  1.0 1.0
   45    42    43    51  -0.07550 -1.0 2.0
   45    42    43    51   0.20000  1.0 3.0
   45    42    47    48   0.15000  1.0 3.0
   45    42    47    49   0.15000  1.0 3.0
   45    42    47    50   0.15000  1.0 3.0
   45    67    76    77   0.15000  1.0 3.0
   45    67    76    78  -0.95700  1.0 1.0
   45    67    76    78  -0.18200 -1.0 2.0
   45    67    76    78   0.29450  1.0 3.0
   45    67    76    80   0.56750  1.0 1.0
   45    67    76    80  -0.07550 -1.0 2.0
   45    67    76    80   0.20000  1.0 3.0
   45    53    56    57   3.00000 -1.0 2.0
   45    53    56    64   2.00000 -1.0 2.0
   46    45    53    56   0.08050  1.0 3.0
   53    56    64    69  -0.56150  1.0 1.0
   53    56    64    69   2.19150 -1.0 2.0
   53    56    64    72  -0.15000  1.0 1.0
   53    56    64    72   0.89550 -1.0 2.0
   53    56    64    72  -0.06900  1.0 3.0
   56    64    69    70   7.00000 -1.0 2.0
   56    64    69    71   7.00000 -1.0 2.0
   56    64    72    73   0.15000  1.0 3.0
   56    64    72    74   0.15000  1.0 3.0
   56    64    72    75   0.15000  1.0 3.0
   57    56    64    69   1.00000 -1.0 2.0
   57    56    64    72  -0.64400  1.0 1.0
   57    56    64    72   0.26850 -1.0 2.0
   69    64    72    73   0.00000  1.0 1.0
   69    64    72    74   0.00000  1.0 1.0
   69    64    72    75   0.00000  1.0 1.0
   72    64    69    70   7.00000 -1.0 2.0
   72    64    69    71   7.00000 -1.0 2.0
   65    54    62    63   0.23400  1.0 3.0
   65    54    62    67   0.86500  1.0 1.0
   65    54    62    67  -0.17500 -1.0 2.0
   65    54    62    67   0.20800  1.0 3.0
   65    54    62    84   3.69350  1.0 1.0
   65    54    62    84  -1.82950 -1.0 2.0
   58    51    54    55   0.15000  1.0 3.0
   58    51    54    62   0.56750  1.0 1.0
   58    51    54    62  -0.07550 -1.0 2.0
   58    51    54    62   0.20000  1.0 3.0
   58    51    54    65   0.86500  1.0 1.0
   58    51    54    65  -0.17500 -1.0 2.0
   58    51    54    65   0.20800  1.0 3.0
   47    42    43    33   0.56750  1.0 1.0
   47    42    43    33  -0.07550 -1.0 2.0
   47    42    43    33   0.20000  1.0 3.0
   47    42    43    44   0.15000  1.0 3.0
   47    42    43    51   0.56750  1.0 1.0
   47    42    43    51  -0.07550 -1.0 2.0
   47    42    43    51   0.20000  1.0 3.0
   47    42    45    67   0.56750  1.0 1.0
   47    42    45    67  -0.07550 -1.0 2.0
   47    42    45    67   0.20000  1.0 3.0
   47    42    45    46   0.15000  1.0 3.0
   47    42    45    53   0.62750  1.0 1.0
   47    42    45    53  -0.30950 -1.0 2.0
   47    42    45    53   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
   33    39    38    40   1.10000 -1.0 2.0
   42    41    40    38   1.10000 -1.0 2.0
   76    84    78    79  10.50000 -1.0 2.0
   53    64    56    57  10.50000 -1.0 2.0
   56    72    64    69  15.00000 -1.0 2.0
   70    71    69    64  15.00000 -1.0 2.0
END
