* LIGAND DATABASE FILE (OPLS2005)
*
001      82    85    158    250     462
    1     0 S   NP   _N1_     1    28.46877    93.85100   -23.34615
    2     1 S   H    _HN1     2     1.02959    85.96534    26.18442
    3     1 S   H    _H1_     3     1.02835    24.52250   175.76719
    4     1 S   H    _H2_     4     1.02779   103.99621   -81.71505
    5     1 S   CT   _CA1     5     1.50114   131.74425   140.08275
    6     5 S   HC   _HA1     6     1.09575   105.22926    74.14951
    7     5 S   CO3  _C1_     7     1.53781   112.42262   -46.06236
    8     7 S   O2Z  _O11     8     1.26358   115.00292   -43.28524
    9     7 S   O2Z  _O12     9     1.26240   114.92255   135.92546
   10     5 S   CT   _CB1    10     1.53096   107.43086  -167.93154
   11    10 S   HC   HB11    11     1.09825   109.31615   -50.82341
   12    10 S   HC   HB12    12     1.09818   110.41894    65.72355
   13    10 S   CT   _CG1    13     1.53010   112.68283  -171.92603
   14    13 S   HC   HG11    14     1.09595   110.45983   -64.28010
   15    13 S   HC   HG12    15     1.09656   109.95956    54.94364
   16    13 S   C    _CD1    16     1.51818   112.33675   175.29643
   17    16 S   O    _OE1    17     1.22717   123.26427    -1.06294
   18    16 S   N    _N2_    18     1.38645   111.62105   179.16913
   19    18 S   H    _HN2    19     1.01579   119.00553     1.37515
   20    18 S   CT1  _CA2    20     1.46147   123.37781   179.54458
   21    20 S   HC   _HA2    21     1.09719   109.42270    -3.95864
   22    20 S   C    _C2_    22     1.53544   108.78333  -119.76657
   23    22 S   O    _O2_    23     1.23051   122.04766  -148.30215
   24    20 S   CT   _CB2    32     1.53323   111.52205   118.09307
   25    24 S   HC   HB21    33     1.09611   109.92570    56.41002
   26    24 S   HC   HB22    34     1.09455   110.00496   175.11008
   27    22 S   N    _N3_    24     1.38420   113.70175    39.02342
   28    27 S   H    _HN3    25     1.01502   118.98123    -0.45284
   29    24 S   S    _SG2    35     1.82775   112.20054   -64.56191
   30    27 S   CT   _CA3    26     1.45461   123.49834   175.45645
   31    30 S   HC   HA31    27     1.09523   109.36147    22.29017
   32    30 S   HC   HA32    28     1.09498   107.09878   139.29174
   33    29 S   CT   _C15    36     1.82629    98.82750   174.01555
   34    33 S   HC   _H3_    37     1.09565   108.86429   -51.36977
   35    30 S   CO3  _C3_    29     1.52900   112.98388  -101.28516
   36    35 S   O2Z  _O31    30     1.26411   115.33344   -46.32121
   37    35 S   O2Z  _O32    31     1.26344   115.01561   134.56478
   38    33 S   CM   _C6_    38     1.48944   111.22719  -173.64112
   39    38 S   CMA  _C7_    39     1.34870   112.02999  -112.51271
   40    39 S   OM   _O20    40     1.26289   127.91126  -179.60883
   41    38 S   CT   _C20    79     1.49736   120.12606    69.96885
   42    41 S   HC   _H39    80     1.09419   110.83202   -66.29015
   43    41 S   HC   _H40    81     1.09436   112.53490   173.33968
   44    41 S   HC   _H41    82     1.09494   110.08097    53.62789
   45    39 S   OS   _O22    41     1.41732   109.97587     0.85707
   46    33 S   CO   _C17    42     1.52663   112.63778    73.81535
   47    46 S   HC   _H38    43     1.09815   112.26673   -12.14191
   48    46 S   OS   _O25    44     1.43845   107.95348  -132.41044
   49    48 S   CM   _C10    45     1.36957   112.09395   163.24048
   50    49 S   HC   _H28    46     1.08206   113.88456    39.32331
   51    49 S   CM   _C8_    47     1.33466   122.37298  -141.54087
   52    51 S   CO4  _C9_    48     1.47124   121.96573  -179.11996
   53    52 S   O    _O21    49     1.21767   126.90587    -6.19941
   54    52 S   OS   _O23    50     1.36058   107.30413   174.51652
   55    54 S   CT   _C16    51     1.44698   112.09117    -6.08969
   56    55 S   HC   _H37    52     1.09468   106.84532  -105.84945
   57    51 S   CT   _C14    53     1.47970   128.49558     0.37115
   58    57 S   HC   _H35    54     1.09479   113.38298   -45.69790
   59    57 S   CM   _C4_    55     1.49631   113.93670    82.05348
   60    59 S   HC   _H27    56     1.08127   123.64413   -64.26150
   61    59 S   CM   _C5_    57     1.33725   111.72361   122.12415
   62    61 S   CT   _C11    58     1.49029   127.71831   169.60070
   63    62 S   HC   _H29    59     1.09571   111.32653     2.99735
   64    62 S   HC   _H30    60     1.09575   109.74930   121.07446
   65    62 S   CT   _C12    61     1.53170   109.38705  -118.05472
   66    65 S   HC   _H31    62     1.09715   109.30036    74.61261
   67    65 S   HC   _H32    63     1.09643   109.28664  -169.60530
   68    65 S   CT   _C13    64     1.53866   113.35075   -47.44909
   69    68 S   HC   _H33    65     1.09768   108.70201   174.60395
   70    68 S   HC   _H34    66     1.09764   108.32574   -70.91348
   71    68 S   CT   _C19    67     1.56407   113.91341    51.62778
   72    55 S   CT   _C18    68     1.55242   111.51513   130.10425
   73    71 S   CT   _C21    71     1.54453   107.90177  -173.54263
   74    73 S   HC   _H42    72     1.09502   111.41264   179.26618
   75    73 S   HC   _H43    73     1.09530   111.80174    58.62306
   76    73 S   HC   _H44    74     1.09622   110.97584   -60.95010
   77    71 S   CT   _C22    75     1.54706   108.88834    70.17934
   78    77 S   HC   _H45    76     1.09487   111.62403   173.98523
   79    77 S   HC   _H46    77     1.09647   110.74559    55.04075
   80    77 S   HC   _H47    78     1.09384   112.61916   -64.83603
   81    72 S   OH   _O24    69     1.42988   108.71621    15.99652
   82    81 S   HO   _H48    70     0.97043   109.26045  -166.72077
  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
  13   7   2   1   1  10   9   3   5   2   1   1   4   5   2   5
   9   3  11   8   3   9  14   7   8   4   9   3  13  11   6   5
   9   5   4  13   5   4  11  10   8   3   2   1   4   2   1   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    46    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    45    46    47    48    41  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    45    46    47    48    49    41    42    43    44  
   38    39    45    46    47    48    41  
   36    37  
   37  
    0  
   39    40    45    46    47    48    41    42    43    44  
   40    45    46    47    48    41    42    43    44  
   45    46    41  
   42    43    44    45    46  
   43    44  
   44  
    0  
   46    47    48    49  
   47    48    49    50    51  
   48    49  
   49    50    51    52    57  
   50    51    52    53    54    55    57    58    59  
   51    52    57  
   52    53    54    55    56    57    58    59    60    61    72  
   53    54    55    56    57    58    59    72  
   54    55    57  
   55    56    57    58    59    61    71    72    81  
   56    57    58    59    60    61    62    68    71    72    81    82    73    77  
   57    58    59    61    71    72    81  
   58    59    60    61    62    71    72    81  
   59    60    61    72  
   60    61    62    63    64    65    71    72    81  
   61    62    72  
   62    63    64    65    66    67    68    71    72    81    82    73    77  
   63    64    65    66    67    68    69    70    71    72    81  
   64    65    66    67    68    72  
   65    66    67    68    72  
   66    67    68    69    70    71    72    73    77  
   67    68    69    70    71  
   68    69    70    71  
   69    70    71    72    81    73    74    75    76    77    78    79    80  
   70    71    72    73    77  
   71    72    73    77  
   72    81    82    73    74    75    76    77    78    79    80  
   81    82    73    74    75    76    77    78    79    80  
   74    75    76    77    78    79    80    81  
   75    76    77  
   76    77  
   77  
   78    79    80    81  
   79    80  
   80  
    0  
   82  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0760  -0.601200   2.0020   1.7750   0.023028004  -0.852763146
   39   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   40   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   41   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   42   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   2.8500   0.1400  -0.685000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.5000   0.0660   0.300000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.100000   1.4250   1.2500   0.008598240   0.268726247
   48   2.8500   0.1400  -0.285000   1.7660   1.5600   0.020110767  -0.896042159
   49   3.5500   0.0760  -0.030000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   52   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   61   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   62   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.120000   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   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   72   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   73   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   82   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   317.000  1.510
   33    46   250.000  1.527
   38    39   465.000  1.376
   38    41   317.000  1.510
   39    40   745.000  1.250
   39    45   440.000  1.360
   45    46   320.000  1.380
   46    47   340.000  1.090
   46    48   320.000  1.380
   48    49   440.000  1.360
   49    50   340.000  1.080
   49    51   549.000  1.340
   51    52   320.000  1.462
   51    57   317.000  1.510
   52    53   570.000  1.229
   52    54   214.000  1.327
   54    55   320.000  1.410
   55    56   340.000  1.090
   55    57   268.000  1.529
   55    72   268.000  1.529
   57    58   340.000  1.090
   57    59   317.000  1.510
   59    60   340.000  1.080
   59    61   549.000  1.340
   61    62   317.000  1.510
   61    72   317.000  1.510
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   268.000  1.529
   65    66   340.000  1.090
   65    67   340.000  1.090
   65    68   268.000  1.529
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   268.000  1.529
   71    72   268.000  1.529
   71    73   268.000  1.529
   71    77   268.000  1.529
   72    81   320.000  1.410
   81    82   553.000  0.945
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   340.000  1.090
   77    78   340.000  1.090
   77    79   340.000  1.090
   77    80   340.000  1.090
   41    42   340.000  1.090
   41    43   340.000  1.090
   41    44   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    46    75.00000  111.63000
   33    38    39    70.00000  124.00000
   33    38    41    65.00000  117.92700
   33    46    45    90.00000  108.56700
   33    46    47    45.00000  112.01100
   33    46    48    90.00000  108.56700
   38    33    34    35.00000  109.50000
   38    39    40    65.00000  137.10300
   38    39    45    80.00000  120.01400
   38    41    42    35.00000  109.50000
   38    41    43    35.00000  109.50000
   38    41    44    35.00000  109.50000
   39    45    46    85.00000  113.97000
   45    39    40    65.00000  121.00000
   45    46    47    35.00000  109.50000
   45    46    48    92.60000  111.55000
   46    33    34    45.00000  108.72000
   46    33    38    70.00000  112.02700
   46    48    49    85.00000  113.97000
   48    46    47    35.00000  109.50000
   48    49    50    55.00000  109.52600
   48    49    51    80.00000  120.01400
   49    51    52    65.00000  118.96000
   49    51    57    70.00000  124.00000
   51    49    50    35.00000  120.00000
   51    52    53    80.00000  123.72100
   51    52    54    90.00000  111.29400
   51    57    55    70.00000  112.02700
   51    57    58    35.00000  109.50000
   51    57    59    70.00000  110.12100
   52    54    55    83.00000  116.90000
   54    52    53    83.00000  123.40000
   54    55    56    35.00000  109.50000
   54    55    57    50.00000  109.50000
   54    55    72    50.00000  109.50000
   55    57    58    37.50000  110.70000
   55    57    59    70.00000  112.02700
   55    72    61    70.00000  112.02700
   55    72    71    58.35000  112.70000
   55    72    81    50.00000  109.50000
   57    51    52    65.00000  116.34900
   57    55    56    37.50000  110.70000
   57    59    60    35.00000  117.00000
   57    59    61    70.00000  124.00000
   59    57    58    35.00000  109.50000
   59    61    62    70.00000  124.00000
   59    61    72    70.00000  124.00000
   61    59    60    35.00000  120.00000
   61    62    63    35.00000  109.50000
   61    62    64    35.00000  109.50000
   61    62    65    70.00000  112.02700
   61    72    71    70.00000  112.02700
   61    72    81    90.00000  110.39200
   62    65    66    37.50000  110.70000
   62    65    67    37.50000  110.70000
   62    65    68    58.35000  112.70000
   64    62    63    33.00000  107.80000
   65    62    63    37.50000  110.70000
   65    62    64    37.50000  110.70000
   65    68    69    37.50000  110.70000
   65    68    70    37.50000  110.70000
   65    68    71    58.35000  112.70000
   67    65    66    33.00000  107.80000
   68    65    66    37.50000  110.70000
   68    65    67    37.50000  110.70000
   68    71    72    58.35000  112.70000
   68    71    73    58.35000  112.70000
   68    71    77    58.35000  112.70000
   70    68    69    33.00000  107.80000
   71    68    69    37.50000  110.70000
   71    68    70    37.50000  110.70000
   71    72    81    50.00000  109.50000
   71    73    74    37.50000  110.70000
   71    73    75    37.50000  110.70000
   71    73    76    37.50000  110.70000
   71    77    78    37.50000  110.70000
   71    77    79    37.50000  110.70000
   71    77    80    37.50000  110.70000
   72    55    56    37.50000  110.70000
   72    55    57    58.35000  112.70000
   72    61    62    65.00000  117.92700
   72    81    82    55.00000  108.50000
   73    71    72    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    33.00000  107.80000
   76    73    75    33.00000  107.80000
   77    71    72    58.35000  112.70000
   77    71    73    58.35000  112.70000
   79    77    78    33.00000  107.80000
   80    77    78    33.00000  107.80000
   80    77    79    33.00000  107.80000
   41    38    39    70.00000  124.00000
   43    41    42    33.00000  107.80000
   44    41    42    33.00000  107.80000
   44    41    43    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    46   0.01700  1.0 1.0
   24    29    33    46  -0.23550 -1.0 2.0
   24    29    33    46   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   0.42700  1.0 1.0
   29    33    38    39  -0.70350 -1.0 2.0
   29    33    38    39  -0.43150  1.0 3.0
   29    33    38    41   0.30250  1.0 1.0
   29    33    38    41  -0.14950 -1.0 2.0
   29    33    38    41   0.36900  1.0 3.0
   29    33    46    45   0.56750  1.0 1.0
   29    33    46    45  -0.07550 -1.0 2.0
   29    33    46    45   0.20000  1.0 3.0
   29    33    46    47   0.15000  1.0 3.0
   29    33    46    48   0.56750  1.0 1.0
   29    33    46    48  -0.07550 -1.0 2.0
   29    33    46    48   0.20000  1.0 3.0
   33    38    39    40   7.00000 -1.0 2.0
   33    38   -39    45   7.00000 -1.0 2.0
   33    38    41    42   0.34800  1.0 3.0
   33    38    41    43   0.34800  1.0 3.0
   33    38    41    44   0.34800  1.0 3.0
   33    46    48    49  -0.46850  1.0 1.0
   33    46    48    49   0.09300 -1.0 2.0
   33    46    48    49  -0.12850  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    41   0.34800  1.0 3.0
   34    33    46    45   0.23400  1.0 3.0
   34    33    46    47   0.15000  1.0 3.0
   34    33    46    48   0.23400  1.0 3.0
   38    33   -46    45   0.61850  1.0 1.0
   38    33   -46    45  -0.22750 -1.0 2.0
   38    33   -46    45   0.15300  1.0 3.0
   38    33    46    47   0.15000  1.0 3.0
   38    33    46    48   0.61850  1.0 1.0
   38    33    46    48  -0.22750 -1.0 2.0
   38    33    46    48   0.15300  1.0 3.0
   38    39   -45    46  -2.26850  1.0 1.0
   38    39   -45    46   3.39050 -1.0 2.0
   39    38    41    42   0.00000  1.0 1.0
   39    38    41    43   0.00000  1.0 1.0
   39    38    41    44   0.00000  1.0 1.0
   39    45   -46    33  -0.46850  1.0 1.0
   39    45   -46    33   0.09300 -1.0 2.0
   39    45   -46    33  -0.12850  1.0 3.0
   39    45    46    47   0.08050  1.0 3.0
   39    45    46    48  -0.48150  1.0 1.0
   39    45    46    48   0.09250 -1.0 2.0
   39    45    46    48  -0.12850  1.0 3.0
   40    39    45    46   2.00000 -1.0 2.0
   45    46    48    49  -0.48150  1.0 1.0
   45    46    48    49   0.09250 -1.0 2.0
   45    46    48    49  -0.12850  1.0 3.0
   46    33   -38    39   0.09850  1.0 1.0
   46    33   -38    39   0.15250 -1.0 2.0
   46    33   -38    39  -0.50650  1.0 3.0
   46    33    38    41   0.46850  1.0 1.0
   46    33    38    41   0.08550 -1.0 2.0
   46    33    38    41   0.09800  1.0 3.0
   46    48    49    50   0.50000 -1.0 2.0
   46    48    49    51  -2.26850  1.0 1.0
   46    48    49    51   3.39050 -1.0 2.0
   47    46    48    49   0.08050  1.0 3.0
   48    49    51    52   7.00000 -1.0 2.0
   48    49    51    57   7.00000 -1.0 2.0
   49    51    52    53   1.00000 -1.0 2.0
   49    51    52    54  -0.56150  1.0 1.0
   49    51    52    54   2.19150 -1.0 2.0
   49    51    57    55   0.09850  1.0 1.0
   49    51    57    55   0.15250 -1.0 2.0
   49    51    57    55  -0.50650  1.0 3.0
   49    51    57    58   0.00000  1.0 1.0
   49    51    57    59  -0.28300  1.0 1.0
   49    51    57    59   0.26700 -1.0 2.0
   49    51    57    59  -0.63300  1.0 3.0
   50    49    51    52   7.00000 -1.0 2.0
   50    49    51    57   7.00000 -1.0 2.0
   51    52   -54    55   2.00000 -1.0 2.0
   51    57    59    60   0.00000  1.0 1.0
   51    57    59    61  -0.28300  1.0 1.0
   51    57    59    61   0.26700 -1.0 2.0
   51    57    59    61  -0.63300  1.0 3.0
   52    51   -57    55   0.09700  1.0 1.0
   52    51   -57    55   0.15600 -1.0 2.0
   52    51   -57    55  -0.50800  1.0 3.0
   52    51    57    58   0.15000  1.0 3.0
   52    51    57    59   0.09700  1.0 1.0
   52    51    57    59   0.15600 -1.0 2.0
   52    51    57    59  -0.50800  1.0 3.0
   52    54    55    56   0.08050  1.0 3.0
   52    54   -55    57  -0.25900  1.0 1.0
   52    54   -55    57  -0.47000 -1.0 2.0
   52    54   -55    57   0.11750  1.0 3.0
   52    54    55    72  -0.25900  1.0 1.0
   52    54    55    72  -0.47000 -1.0 2.0
   52    54    55    72   0.11750  1.0 3.0
   53    52    54    55   3.00000 -1.0 2.0
   54    55   -57    51   0.61850  1.0 1.0
   54    55   -57    51  -0.22750 -1.0 2.0
   54    55   -57    51   0.15300  1.0 3.0
   54    55    57    58   0.23400  1.0 3.0
   54    55    57    59   0.61850  1.0 1.0
   54    55    57    59  -0.22750 -1.0 2.0
   54    55    57    59   0.15300  1.0 3.0
   54    55    72    61   0.61850  1.0 1.0
   54    55    72    61  -0.22750 -1.0 2.0
   54    55    72    61   0.15300  1.0 3.0
   54    55    72    71   0.62750  1.0 1.0
   54    55    72    71  -0.30950 -1.0 2.0
   54    55    72    71   0.27300  1.0 3.0
   54    55    72    81   3.69350  1.0 1.0
   54    55    72    81  -1.82950 -1.0 2.0
   55    57    59    60   0.00000  1.0 1.0
   55    57   -59    61   0.09850  1.0 1.0
   55    57   -59    61   0.15250 -1.0 2.0
   55    57   -59    61  -0.50650  1.0 3.0
   55    72    81    82  -0.11600  1.0 1.0
   55    72    81    82  -0.09450 -1.0 2.0
   55    72    81    82   0.21250  1.0 3.0
   56    55    57    51   0.15000  1.0 3.0
   56    55    57    58   0.15000  1.0 3.0
   56    55    57    59   0.15000  1.0 3.0
   56    55    72    61   0.15000  1.0 3.0
   56    55    72    71   0.15000  1.0 3.0
   56    55    72    81   0.23400  1.0 3.0
   57    51    52    53  -0.64400  1.0 1.0
   57    51    52    53   0.26850 -1.0 2.0
   57    51   -52    54  -0.15000  1.0 1.0
   57    51   -52    54   0.89550 -1.0 2.0
   57    51   -52    54  -0.06900  1.0 3.0
   57    55   -72    61   0.34400  1.0 1.0
   57    55   -72    61   0.09450 -1.0 2.0
   57    55   -72    61   0.11100  1.0 3.0
   57    55    72    71   0.56750  1.0 1.0
   57    55    72    71  -0.07550 -1.0 2.0
   57    55    72    71   0.20000  1.0 3.0
   57    55    72    81   0.86500  1.0 1.0
   57    55    72    81  -0.17500 -1.0 2.0
   57    55    72    81   0.20800  1.0 3.0
   57    59    61    62   7.00000 -1.0 2.0
   57    59   -61    72   7.00000 -1.0 2.0
   58    57    59    60   0.33100  1.0 3.0
   58    57    59    61   0.00000  1.0 1.0
   59    61    62    63   0.00000  1.0 1.0
   59    61    62    64   0.00000  1.0 1.0
   59    61    62    65   0.09850  1.0 1.0
   59    61    62    65   0.15250 -1.0 2.0
   59    61    62    65  -0.50650  1.0 3.0
   59    61   -72    55   0.09850  1.0 1.0
   59    61   -72    55   0.15250 -1.0 2.0
   59    61   -72    55  -0.50650  1.0 3.0
   59    61    72    71   0.09850  1.0 1.0
   59    61    72    71   0.15250 -1.0 2.0
   59    61    72    71  -0.50650  1.0 3.0
   59    61    72    81   0.67800  1.0 1.0
   59    61    72    81   0.47050 -1.0 2.0
   59    61    72    81  -0.62500  1.0 3.0
   60    59    61    62   7.00000 -1.0 2.0
   60    59    61    72   7.00000 -1.0 2.0
   61    62    65    66   0.15000  1.0 3.0
   61    62    65    67   0.15000  1.0 3.0
   61    62    65    68   0.34400  1.0 1.0
   61    62    65    68   0.09450 -1.0 2.0
   61    62    65    68   0.11100  1.0 3.0
   61    72    81    82  -0.07800  1.0 1.0
   61    72    81    82  -0.21500 -1.0 2.0
   61    72    81    82  -0.03150  1.0 3.0
   62    61    72    55   0.46850  1.0 1.0
   62    61    72    55   0.08550 -1.0 2.0
   62    61    72    55   0.09800  1.0 3.0
   62    61    72    71   0.46850  1.0 1.0
   62    61    72    71   0.08550 -1.0 2.0
   62    61    72    71   0.09800  1.0 3.0
   62    61    72    81   0.18000  1.0 1.0
   62    61    72    81   0.16450 -1.0 2.0
   62    61    72    81   0.04450  1.0 3.0
   62    65    68    69   0.15000  1.0 3.0
   62    65    68    70   0.15000  1.0 3.0
   62    65   -68    71   0.56750  1.0 1.0
   62    65   -68    71  -0.07550 -1.0 2.0
   62    65   -68    71   0.20000  1.0 3.0
   63    62    65    66   0.15000  1.0 3.0
   63    62    65    67   0.15000  1.0 3.0
   63    62    65    68   0.15000  1.0 3.0
   64    62    65    66   0.15000  1.0 3.0
   64    62    65    67   0.15000  1.0 3.0
   64    62    65    68   0.15000  1.0 3.0
   65    68    71    72   0.56750  1.0 1.0
   65    68    71    72  -0.07550 -1.0 2.0
   65    68    71    72   0.20000  1.0 3.0
   65    68    71    73   0.56750  1.0 1.0
   65    68    71    73  -0.07550 -1.0 2.0
   65    68    71    73   0.20000  1.0 3.0
   65    68    71    77   0.56750  1.0 1.0
   65    68    71    77  -0.07550 -1.0 2.0
   65    68    71    77   0.20000  1.0 3.0
   66    65    68    69   0.15000  1.0 3.0
   66    65    68    70   0.15000  1.0 3.0
   66    65    68    71   0.15000  1.0 3.0
   67    65    68    69   0.15000  1.0 3.0
   67    65    68    70   0.15000  1.0 3.0
   67    65    68    71   0.15000  1.0 3.0
   68    71    72    55   0.56750  1.0 1.0
   68    71    72    55  -0.07550 -1.0 2.0
   68    71    72    55   0.20000  1.0 3.0
   68    71   -72    61   0.34400  1.0 1.0
   68    71   -72    61   0.09450 -1.0 2.0
   68    71   -72    61   0.11100  1.0 3.0
   68    71    72    81   0.86500  1.0 1.0
   68    71    72    81  -0.17500 -1.0 2.0
   68    71    72    81   0.20800  1.0 3.0
   68    71    73    74   0.15000  1.0 3.0
   68    71    73    75   0.15000  1.0 3.0
   68    71    73    76   0.15000  1.0 3.0
   68    71    77    78   0.15000  1.0 3.0
   68    71    77    79   0.15000  1.0 3.0
   68    71    77    80   0.15000  1.0 3.0
   69    68    71    72   0.15000  1.0 3.0
   69    68    71    73   0.15000  1.0 3.0
   69    68    71    77   0.15000  1.0 3.0
   70    68    71    72   0.15000  1.0 3.0
   70    68    71    73   0.15000  1.0 3.0
   70    68    71    77   0.15000  1.0 3.0
   71    72    81    82  -0.11600  1.0 1.0
   71    72    81    82  -0.09450 -1.0 2.0
   71    72    81    82   0.21250  1.0 3.0
   72    55    57    51   0.34400  1.0 1.0
   72    55    57    51   0.09450 -1.0 2.0
   72    55    57    51   0.11100  1.0 3.0
   72    55    57    58   0.15000  1.0 3.0
   72    55   -57    59   0.34400  1.0 1.0
   72    55   -57    59   0.09450 -1.0 2.0
   72    55   -57    59   0.11100  1.0 3.0
   72    61    62    63   0.34800  1.0 3.0
   72    61    62    64   0.34800  1.0 3.0
   72    61   -62    65   0.46850  1.0 1.0
   72    61   -62    65   0.08550 -1.0 2.0
   72    61   -62    65   0.09800  1.0 3.0
   72    71    73    74   0.15000  1.0 3.0
   72    71    73    75   0.15000  1.0 3.0
   72    71    73    76   0.15000  1.0 3.0
   72    71    77    78   0.15000  1.0 3.0
   72    71    77    79   0.15000  1.0 3.0
   72    71    77    80   0.15000  1.0 3.0
   73    71    72    55   0.56750  1.0 1.0
   73    71    72    55  -0.07550 -1.0 2.0
   73    71    72    55   0.20000  1.0 3.0
   73    71    72    61   0.34400  1.0 1.0
   73    71    72    61   0.09450 -1.0 2.0
   73    71    72    61   0.11100  1.0 3.0
   73    71    72    81   0.86500  1.0 1.0
   73    71    72    81  -0.17500 -1.0 2.0
   73    71    72    81   0.20800  1.0 3.0
   73    71    77    78   0.15000  1.0 3.0
   73    71    77    79   0.15000  1.0 3.0
   73    71    77    80   0.15000  1.0 3.0
   77    71    72    55   0.56750  1.0 1.0
   77    71    72    55  -0.07550 -1.0 2.0
   77    71    72    55   0.20000  1.0 3.0
   77    71    72    61   0.34400  1.0 1.0
   77    71    72    61   0.09450 -1.0 2.0
   77    71    72    61   0.11100  1.0 3.0
   77    71    72    81   0.86500  1.0 1.0
   77    71    72    81  -0.17500 -1.0 2.0
   77    71    72    81   0.20800  1.0 3.0
   77    71    73    74   0.15000  1.0 3.0
   77    71    73    75   0.15000  1.0 3.0
   77    71    73    76   0.15000  1.0 3.0
   41    38    39    40   7.00000 -1.0 2.0
   41    38    39    45   7.00000 -1.0 2.0
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    41    38    39   1.10000 -1.0 2.0
   40    45    39    38   1.10000 -1.0 2.0
   48    50    49    51   1.10000 -1.0 2.0
   52    57    51    49   1.10000 -1.0 2.0
   51    54    52    53  10.50000 -1.0 2.0
   57    60    59    61   1.10000 -1.0 2.0
   62    72    61    59   1.10000 -1.0 2.0
END
