* LIGAND DATABASE FILE (OPLS2005)
*
001      85    86    151    227     439
    1     0 S   NP   _N1_     1    28.67369    96.25404   -23.71460
    2     1 S   H    _HN1     2     1.02949    75.48275     7.84458
    3     1 S   H    _H1_     3     1.02828    34.07627   165.39800
    4     1 S   H    _H2_     4     1.02786   106.79278   -97.33254
    5     1 S   CT   _CA1     5     1.50109   135.45506   112.34518
    6     5 S   HC   _HA1     6     1.09572   105.20001    87.85770
    7     5 S   CO3  _C1_     7     1.53790   112.46676   -32.39917
    8     7 S   O2Z  _O11     8     1.26373   115.00803   -42.56283
    9     7 S   O2Z  _O12     9     1.26239   114.94872   136.59128
   10     5 S   CT   _CB1    10     1.53078   107.42401  -154.14130
   11    10 S   HC   HB11    11     1.09833   109.39125   -49.60533
   12    10 S   HC   HB12    12     1.09813   110.44163    67.00860
   13    10 S   CT   _CG1    13     1.52990   112.59752  -170.57323
   14    13 S   HC   HG11    14     1.09580   110.64190   -65.45826
   15    13 S   HC   HG12    15     1.09669   109.78012    53.77617
   16    13 S   C    _CD1    16     1.51795   112.21328   174.25304
   17    16 S   O    _OE1    17     1.22730   123.28302     7.27416
   18    16 S   N    _N2_    18     1.38660   111.68246  -172.85716
   19    18 S   H    _HN2    19     1.01578   118.92740     1.85161
   20    18 S   CT1  _CA2    20     1.46191   123.37249   177.51194
   21    20 S   HC   _HA2    21     1.09739   109.38202     3.19378
   22    20 S   C    _C2_    22     1.53573   108.57324  -112.29657
   23    22 S   O    _O2_    23     1.23062   122.27553  -147.49755
   24    20 S   CT   _CB2    32     1.53464   111.70331   125.19400
   25    24 S   HC   HB21    33     1.09530   109.68687    56.12395
   26    24 S   HC   HB22    34     1.09346   109.68870   174.68994
   27    22 S   N    _N3_    24     1.38325   113.71811    39.87425
   28    27 S   H    _HN3    25     1.01582   119.60977    -3.17021
   29    24 S   S    _SG2    35     1.83228   111.21823   -63.96163
   30    27 S   CT   _CA3    26     1.45293   123.22086   177.19690
   31    30 S   HC   HA31    27     1.09549   107.49412   -65.01460
   32    30 S   HC   HA32    28     1.09557   108.00247    51.42658
   33    29 S   CT   _C18    36     1.87300   102.40814  -159.39597
   34    30 S   CO3  _C3_    29     1.52966   114.08096   173.44046
   35    34 S   O2Z  _O31    30     1.26376   116.07399    -0.57777
   36    34 S   O2Z  _O32    31     1.26429   114.41499   179.48604
   37    33 S   CO4  _C11    37     1.52948   109.25746    60.43869
   38    37 S   O    _O23    38     1.22972   122.51413    28.13921
   39    33 S   CT   _C24    56     1.57104   106.72180   179.53606
   40    39 S   HC   _H49    57     1.09897   107.85359    53.69490
   41    37 S   CA   _C7_    39     1.49195   118.53966  -155.38379
   42    39 S   CT   _C23    58     1.54713   114.88734   -68.37259
   43    42 S   HC   _H47    59     1.09504   111.17472    48.42523
   44    42 S   HC   _H48    60     1.09415   110.22248   -69.09022
   45    39 S   OS   _O27    72     1.45342   109.00036   172.18922
   46    41 S   CA   _C6_    40     1.40482   120.73433    11.50888
   47    42 S   CM   _C13    61     1.50753   111.91313   167.55836
   48    47 S   HC   _H32    62     1.08967   113.97436   -75.36843
   49    45 S   CO4  _C16    73     1.35949   118.54729  -131.33561
   50    49 S   O    _O24    74     1.21895   127.31209     2.96002
   51    46 S   CA   _C8_    41     1.40688   119.47361  -177.67746
   52    46 S   CO4  _C10    51     1.48445   120.26503     2.46172
   53    52 S   O    _O22    52     1.22793   120.79477  -171.92888
   54    47 S   CM   _C15    63     1.34689   127.91677   105.13242
   55    49 S   CM   _C12    75     1.47990   107.00524  -177.25747
   56    55 S   HC   _H31    76     1.08688   115.41691   -31.33859
   57    51 S   CA   _C4_    42     1.39354   120.87253    -0.64771
   58    57 S   HA   _H29    43     1.08679   120.46591  -179.83331
   59    51 S   OH   _O25    49     1.36971   123.65210   179.59506
   60    59 S   HO   _H50    50     0.97368   109.12539    -1.36344
   61    33 S   CT   _C17    53     1.53081   107.85487   -59.94701
   62    61 S   HC   _H33    54     1.09525   112.71264    49.64755
   63    61 S   HC   _H34    55     1.09750   110.09761   -70.39934
   64    54 S   CT   _C21    64     1.50553   120.41359   179.16772
   65    64 S   HC   _H41    65     1.09499   110.26727   119.18545
   66    64 S   HC   _H42    66     1.09493   110.20893  -120.99961
   67    64 S   HC   _H43    67     1.09508   112.42012    -0.91450
   68    54 S   CT   _C22    68     1.50279   125.24685    -1.84600
   69    68 S   HC   _H44    69     1.09479   110.07499   114.76066
   70    68 S   HC   _H45    70     1.09205   113.60800    -6.32924
   71    68 S   HC   _H46    71     1.09545   110.03131  -125.97522
   72    55 S   CM   _C14    77     1.34496   124.67931   148.90073
   73    57 S   CA   _C5_    44     1.38902   119.80674     0.09065
   74    73 S   HA   _H30    45     1.08691   119.67771   180.00000
   75    72 S   CT   _C19    78     1.50636   119.88734   178.02791
   76    75 S   HC   _H35    79     1.09496   110.31713   118.32402
   77    75 S   HC   _H36    80     1.09524   112.40566    -1.83238
   78    75 S   HC   _H37    81     1.09500   110.17609  -121.82742
   79    72 S   CT   _C20    82     1.50347   125.90905    -3.12744
   80    79 S   HC   _H38    83     1.09455   110.14535   108.23598
   81    79 S   HC   _H39    84     1.09199   113.52259   -13.57537
   82    79 S   HC   _H40    85     1.09572   110.07356  -132.47976
   83    41 S   CA   _C9_    46     1.40780   120.35011  -166.95712
   84    83 S   OH   _O26    47     1.37006   123.75187    -1.28862
   85    84 S   HO   _H51    48     0.97362   109.07971    -2.38442
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  12   5   4   3
  18   2   1   1  15   5  16   7  12  10   5   4   7  13  10   3
   6   3  10   7   3   8  10   3   7   4   2   1   2   1   1   7
   3   2   1   3   2   1   1   8   4   2   7   3   2   1   3   2
   1   1   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    61    39    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    41    52    61    62    63    39    40    42    45  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    41    46    83    52    53    61    62    63    39    40    42    43    44    47    45    49  
   35    36  
   36  
    0  
   38    41    46    51    73    83    84    52    61    62    63    39    40    42    45  
   41    46    83    61    39  
   40    42    43    44    47    48    54    45    49    50    55    41    52    61    62    63  
   42    43    44    47    45    49    61  
   46    51    57    73    74    83    84    85    59    52    53    61  
   43    44    47    48    54    64    68    45    49    61  
   44    47    48    54    45  
   47    48    54    45  
   49    50    55    56    72    47    61  
   51    57    58    73    83    84    59    60    52    53    61    62    63  
   48    54    64    65    66    67    68    69    70    71  
   54    64    68  
   50    55    56    72    75    79  
   55    56    72  
   57    58    73    74    83    59    60    52    53    61  
   53    61    62    63    57    59    83  
   61    62    63  
   64    65    66    67    68    69    70    71  
   56    72    75    76    77    78    79    80    81    82  
   72    75    79  
   58    73    74    83    84    59    60  
   73    74    83    59  
   60    73  
    0  
   62    63  
   63  
    0  
   65    66    67    68    69    70    71  
   66    67    68  
   67    68  
   68  
   69    70    71  
   70    71  
   71  
    0  
   75    76    77    78    79    80    81    82  
   74    83    84    85  
   83    84  
   76    77    78    79    80    81    82  
   77    78    79  
   78    79  
   79  
   80    81    82  
   81    82  
   82  
    0  
   84    85  
   85  
    0  
NBON
    1   3.2500   0.1700   0.247500   2.2900   2.0360   0.003973653   1.685851020
    2   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    3   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    4   0.5000   0.0300   0.210000   0.9960   0.8600   0.030040813  -0.651083722
    5   3.5000   0.0660   0.062500   1.9750   1.7500   0.005000000  -0.741685710
    6   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
    7   3.7500   0.1050   0.445000   2.1120   1.8750   0.001000000  -0.126889456
    8   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
    9   3.1500   0.2500  -0.722500   1.7000   1.5000   0.001000000  -0.126889456
   10   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   12   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   13   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   14   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   15   2.5000   0.0300   0.060000   1.6450   1.4500   0.008598240   0.268726247
   16   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   17   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   18   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   19   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   20   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   21   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   22   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   23   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   24   3.5000   0.0660   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   25   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   26   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   27   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   28   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   29   3.6000   0.3550  -0.335000   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   39   3.5000   0.0660   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   41   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   46   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   47   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   48   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   49   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   51   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   52   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   53   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   54   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   56   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   58   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   59   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   60   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   63   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   64   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   66   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   67   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   68   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   73   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   74   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   75   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   79   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   84   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   85   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.522
   33    61   268.000  1.529
   33    39   268.000  1.529
   37    38   570.000  1.229
   37    41   310.000  1.470
   41    46   469.000  1.400
   41    83   469.000  1.400
   46    51   469.000  1.400
   46    52   310.000  1.470
   51    57   469.000  1.400
   51    59   450.000  1.364
   57    58   367.000  1.080
   57    73   469.000  1.400
   73    74   367.000  1.080
   73    83   469.000  1.400
   83    84   450.000  1.364
   84    85   553.000  0.945
   59    60   553.000  0.945
   52    53   570.000  1.229
   52    61   317.000  1.522
   61    62   340.000  1.090
   61    63   340.000  1.090
   39    40   340.000  1.090
   39    42   268.000  1.529
   39    45   320.000  1.410
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    47   317.000  1.510
   47    48   340.000  1.080
   47    54   549.000  1.340
   54    64   317.000  1.510
   54    68   317.000  1.510
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    67   340.000  1.090
   68    69   340.000  1.090
   68    70   340.000  1.090
   68    71   340.000  1.090
   45    49   214.000  1.327
   49    50   570.000  1.229
   49    55   320.000  1.462
   55    56   340.000  1.080
   55    72   549.000  1.340
   72    75   317.000  1.510
   72    79   317.000  1.510
   75    76   340.000  1.090
   75    77   340.000  1.090
   75    78   340.000  1.090
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  110.18000
   29    33    61    75.00000  111.63000
   29    33    39    75.00000  111.63000
   33    37    38    80.00000  120.40000
   33    37    41    65.00000  115.47100
   33    61    52    63.00000  111.10000
   33    61    62    37.50000  110.70000
   33    61    63    37.50000  110.70000
   33    39    40    37.50000  110.70000
   33    39    42    58.35000  112.70000
   33    39    45    50.00000  109.50000
   37    41    46    60.00000  119.52600
   37    41    83    60.00000  119.52600
   41    37    38    75.00000  123.78400
   41    46    51    63.00000  120.00000
   41    46    52    60.00000  119.52600
   41    83    73    63.00000  120.00000
   41    83    84    70.00000  120.00000
   46    51    57    63.00000  120.00000
   46    51    59    70.00000  120.00000
   46    52    53    75.00000  123.78400
   46    52    61    65.00000  115.47100
   51    57    58    35.00000  120.00000
   51    57    73    63.00000  120.00000
   51    59    60    35.00000  113.00000
   57    73    74    35.00000  120.00000
   57    73    83    63.00000  120.00000
   73    57    58    35.00000  120.00000
   73    83    84    70.00000  120.00000
   83    41    46    63.00000  120.00000
   83    73    74    35.00000  120.00000
   83    84    85    35.00000  113.00000
   59    51    57    70.00000  120.00000
   52    46    51    60.00000  119.52600
   52    61    62    35.00000  109.50000
   52    61    63    35.00000  109.50000
   61    33    37    63.00000  111.10000
   61    52    53    80.00000  120.40000
   63    61    62    33.00000  107.80000
   39    33    37    63.00000  111.10000
   39    33    61    58.35000  112.70000
   39    42    43    37.50000  110.70000
   39    42    44    37.50000  110.70000
   39    42    47    70.00000  112.02700
   39    45    49    83.00000  116.90000
   42    39    40    37.50000  110.70000
   42    47    48    35.00000  117.00000
   42    47    54    70.00000  124.00000
   44    42    43    33.00000  107.80000
   47    42    43    35.00000  109.50000
   47    42    44    35.00000  109.50000
   47    54    64    70.00000  124.00000
   47    54    68    70.00000  124.00000
   54    47    48    35.00000  120.00000
   54    64    65    35.00000  109.50000
   54    64    66    35.00000  109.50000
   54    64    67    35.00000  109.50000
   54    68    69    35.00000  109.50000
   54    68    70    35.00000  109.50000
   54    68    71    35.00000  109.50000
   66    64    65    33.00000  107.80000
   67    64    65    33.00000  107.80000
   67    64    66    33.00000  107.80000
   68    54    64    65.00000  117.92700
   70    68    69    33.00000  107.80000
   71    68    69    33.00000  107.80000
   71    68    70    33.00000  107.80000
   45    39    40    35.00000  109.50000
   45    39    42    50.00000  109.50000
   45    49    50    83.00000  123.40000
   45    49    55    90.00000  111.29400
   49    55    56    40.00000  117.72500
   49    55    72    65.00000  118.96000
   55    49    50    80.00000  123.72100
   55    72    75    70.00000  124.00000
   55    72    79    70.00000  124.00000
   72    55    56    35.00000  120.00000
   72    75    76    35.00000  109.50000
   72    75    77    35.00000  109.50000
   72    75    78    35.00000  109.50000
   72    79    80    35.00000  109.50000
   72    79    81    35.00000  109.50000
   72    79    82    35.00000  109.50000
   77    75    76    33.00000  107.80000
   78    75    76    33.00000  107.80000
   78    75    77    33.00000  107.80000
   79    72    75    65.00000  117.92700
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37   0.01700  1.0 1.0
   24    29    33    37  -0.23550 -1.0 2.0
   24    29    33    37   0.21350  1.0 3.0
   24    29    33    61   0.01700  1.0 1.0
   24    29    33    61  -0.23550 -1.0 2.0
   24    29    33    61   0.21350  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    38   0.30150 -1.0 2.0
   29    33    37    41   0.65300  1.0 1.0
   29    33    37    41  -0.03850 -1.0 2.0
   29    33    37    41   0.33900  1.0 3.0
   29    33    61    52   0.56750  1.0 1.0
   29    33    61    52  -0.07550 -1.0 2.0
   29    33    61    52   0.20000  1.0 3.0
   29    33    61    62   0.15000  1.0 3.0
   29    33    61    63   0.15000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    42   0.44750  1.0 1.0
   29    33    39    42  -0.17800 -1.0 2.0
   29    33    39    42   0.20200  1.0 3.0
   29    33    39    45   0.56750  1.0 1.0
   29    33    39    45  -0.07550 -1.0 2.0
   29    33    39    45   0.20000  1.0 3.0
   33    37    41    46   2.26350  1.0 1.0
   33    37    41    46   0.76750 -1.0 2.0
   33    37    41    46   0.22500  1.0 3.0
   33    37    41    83   2.26350  1.0 1.0
   33    37    41    83   0.76750 -1.0 2.0
   33    37    41    83   0.22500  1.0 3.0
   33    39    42    43   0.15000  1.0 3.0
   33    39    42    44   0.15000  1.0 3.0
   33    39    42    47   0.34400  1.0 1.0
   33    39    42    47   0.09450 -1.0 2.0
   33    39    42    47   0.11100  1.0 3.0
   33    39    45    49  -0.25900  1.0 1.0
   33    39    45    49  -0.47000 -1.0 2.0
   33    39    45    49   0.11750  1.0 3.0
   37    33    61    52   0.11950  1.0 1.0
   37    33    61    52   0.20300 -1.0 2.0
   37    33    61    52  -0.70800  1.0 3.0
   37    33    61    62  -0.11250  1.0 3.0
   37    33    61    63  -0.11250  1.0 3.0
   37    33    39    40  -0.11250  1.0 3.0
   37    33    39    42  -0.95700  1.0 1.0
   37    33    39    42  -0.18200 -1.0 2.0
   37    33    39    42   0.29450  1.0 3.0
   37    33    39    45  -0.09450  1.0 1.0
   37    33    39    45  -1.12950 -1.0 2.0
   37    33    39    45   0.54000  1.0 3.0
   37    41    46    51   3.62500 -1.0 2.0
   37    41   -46    52   3.62500 -1.0 2.0
   37    41    83    73   3.62500 -1.0 2.0
   37    41    83    84   3.62500 -1.0 2.0
   38    37    41    46   1.05000 -1.0 2.0
   38    37    41    83   1.05000 -1.0 2.0
   41    46    51    57   3.62500 -1.0 2.0
   41    46    51    59   3.62500 -1.0 2.0
   41    46    52    53   1.05000 -1.0 2.0
   41    46    52    61   2.26350  1.0 1.0
   41    46    52    61   0.76750 -1.0 2.0
   41    46    52    61   0.22500  1.0 3.0
   41    83    84    85   0.84100 -1.0 2.0
   46    41    83    73   3.62500 -1.0 2.0
   46    41    83    84   3.62500 -1.0 2.0
   46    51    57    58   3.62500 -1.0 2.0
   46    51   -57    73   3.62500 -1.0 2.0
   46    51    59    60   0.84100 -1.0 2.0
   46    52   -61    33   0.05850 -1.0 2.0
   46    52   -61    33   0.17250  1.0 3.0
   46    52    61    62   0.00000  1.0 1.0
   46    52    61    63   0.00000  1.0 1.0
   51    46    52    53   1.05000 -1.0 2.0
   51    46    52    61   2.26350  1.0 1.0
   51    46    52    61   0.76750 -1.0 2.0
   51    46    52    61   0.22500  1.0 3.0
   51    57    73    74   3.62500 -1.0 2.0
   51    57    73    83   3.62500 -1.0 2.0
   57    51    59    60   0.84100 -1.0 2.0
   57    73   -83    41   3.62500 -1.0 2.0
   57    73    83    84   3.62500 -1.0 2.0
   58    57    73    74   3.62500 -1.0 2.0
   58    57    73    83   3.62500 -1.0 2.0
   73    83    84    85   0.84100 -1.0 2.0
   74    73    83    41   3.62500 -1.0 2.0
   74    73    83    84   3.62500 -1.0 2.0
   83    41   -46    51   3.62500 -1.0 2.0
   83    41    46    52   3.62500 -1.0 2.0
   59    51    57    58   3.62500 -1.0 2.0
   59    51    57    73   3.62500 -1.0 2.0
   52    46    51    57   3.62500 -1.0 2.0
   52    46    51    59   3.62500 -1.0 2.0
   53    52    61    33   0.30150 -1.0 2.0
   53    52    61    62   0.00000  1.0 1.0
   53    52    61    63   0.00000  1.0 1.0
   61    33    37    38   0.30150 -1.0 2.0
   61    33   -37    41   0.05850 -1.0 2.0
   61    33   -37    41   0.17250  1.0 3.0
   61    33    39    40   0.15000  1.0 3.0
   61    33    39    42   0.56750  1.0 1.0
   61    33    39    42  -0.07550 -1.0 2.0
   61    33    39    42   0.20000  1.0 3.0
   61    33    39    45   0.62750  1.0 1.0
   61    33    39    45  -0.30950 -1.0 2.0
   61    33    39    45   0.27300  1.0 3.0
   39    33    37    38   0.30150 -1.0 2.0
   39    33    37    41   0.05850 -1.0 2.0
   39    33    37    41   0.17250  1.0 3.0
   39    33    61    52  -0.95700  1.0 1.0
   39    33    61    52  -0.18200 -1.0 2.0
   39    33    61    52   0.29450  1.0 3.0
   39    33    61    62   0.15000  1.0 3.0
   39    33    61    63   0.15000  1.0 3.0
   39    42    47    48   0.00000  1.0 1.0
   39    42    47    54   0.09850  1.0 1.0
   39    42    47    54   0.15250 -1.0 2.0
   39    42    47    54  -0.50650  1.0 3.0
   39    45    49    50   3.00000 -1.0 2.0
   39    45    49    55   2.00000 -1.0 2.0
   40    39    42    43   0.15000  1.0 3.0
   40    39    42    44   0.15000  1.0 3.0
   40    39    42    47   0.15000  1.0 3.0
   40    39    45    49   0.08050  1.0 3.0
   42    39    45    49  -0.25900  1.0 1.0
   42    39    45    49  -0.47000 -1.0 2.0
   42    39    45    49   0.11750  1.0 3.0
   42    47    54    64   7.00000 -1.0 2.0
   42    47    54    68   7.00000 -1.0 2.0
   43    42    47    48   0.33100  1.0 3.0
   43    42    47    54   0.00000  1.0 1.0
   44    42    47    48   0.33100  1.0 3.0
   44    42    47    54   0.00000  1.0 1.0
   47    54    64    65   0.00000  1.0 1.0
   47    54    64    66   0.00000  1.0 1.0
   47    54    64    67   0.00000  1.0 1.0
   47    54    68    69   0.00000  1.0 1.0
   47    54    68    70   0.00000  1.0 1.0
   47    54    68    71   0.00000  1.0 1.0
   48    47    54    64   7.00000 -1.0 2.0
   48    47    54    68   7.00000 -1.0 2.0
   64    54    68    69   0.34800  1.0 3.0
   64    54    68    70   0.34800  1.0 3.0
   64    54    68    71   0.34800  1.0 3.0
   68    54    64    65   0.34800  1.0 3.0
   68    54    64    66   0.34800  1.0 3.0
   68    54    64    67   0.34800  1.0 3.0
   45    39    42    43   0.23400  1.0 3.0
   45    39    42    44   0.23400  1.0 3.0
   45    39    42    47   0.61850  1.0 1.0
   45    39    42    47  -0.22750 -1.0 2.0
   45    39    42    47   0.15300  1.0 3.0
   45    49    55    56   1.63100 -1.0 2.0
   45    49    55    72  -0.56150  1.0 1.0
   45    49    55    72   2.19150 -1.0 2.0
   49    55    72    75   7.00000 -1.0 2.0
   49    55    72    79   7.00000 -1.0 2.0
   50    49    55    56   0.00000  1.0 1.0
   50    49    55    72   1.00000 -1.0 2.0
   55    72    75    76   0.00000  1.0 1.0
   55    72    75    77   0.00000  1.0 1.0
   55    72    75    78   0.00000  1.0 1.0
   55    72    79    80   0.00000  1.0 1.0
   55    72    79    81   0.00000  1.0 1.0
   55    72    79    82   0.00000  1.0 1.0
   56    55    72    75   7.00000 -1.0 2.0
   56    55    72    79   7.00000 -1.0 2.0
   75    72    79    80   0.34800  1.0 3.0
   75    72    79    81   0.34800  1.0 3.0
   75    72    79    82   0.34800  1.0 3.0
   79    72    75    76   0.34800  1.0 3.0
   79    72    75    77   0.34800  1.0 3.0
   79    72    75    78   0.34800  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    34    35  10.50000 -1.0 2.0
   33    41    37    38  10.50000 -1.0 2.0
   46    83    41    37   4.00000 -1.0 2.0
   51    52    46    41   4.00000 -1.0 2.0
   57    59    51    46   4.00000 -1.0 2.0
   73    58    57    51   1.10000 -1.0 2.0
   83    74    73    57   1.10000 -1.0 2.0
   73    84    83    41   4.00000 -1.0 2.0
   46    61    52    53  10.50000 -1.0 2.0
   42    48    47    54  15.00000 -1.0 2.0
   64    68    54    47  15.00000 -1.0 2.0
   45    55    49    50  10.50000 -1.0 2.0
   49    56    55    72  15.00000 -1.0 2.0
   75    79    72    55  15.00000 -1.0 2.0
END
