* LIGAND DATABASE FILE (OPLS2005)
*
001      82    84    152    236     447
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02071    47.55547   101.48806
    3     1 S   H    _H1_     3     1.02109    64.96752  -103.56873
    4     1 S   H    _H2_     4     1.02033   105.52935     0.17583
    5     1 S   CT   _CA1     5     1.47350   143.09843   165.65738
    6     5 S   HC   _HA1     6     1.06017   107.45539    47.03434
    7     5 S   CO3  _C1_     7     1.53908   109.34128   -68.19590
    8     7 S   O2Z  _O11     8     1.25095   118.44911   -27.27841
    9     7 S   O2Z  _O12     9     1.24883   117.20318   152.23358
   10     5 S   CT   _CB1    10     1.54281   111.03918   167.74441
   11    10 S   HC   HB11    11     1.08929   109.26512   -44.52311
   12    10 S   HC   HB12    12     1.08772   109.34450    72.20433
   13    10 S   CT   _CG1    13     1.53934   112.63786  -165.89722
   14    13 S   HC   HG11    14     1.10479   110.04768   -59.32622
   15    13 S   HC   HG12    15     1.10493   110.13804    57.98762
   16    13 S   C    _CD1    16     1.52596   114.68728   179.10606
   17    16 S   O    _OE1    17     1.22981   121.36416   -16.08130
   18    16 S   N    _N2_    18     1.34107   114.77312   162.49582
   19    18 S   H    _HN2    19     1.04714   118.79755     8.55077
   20    18 S   CT1  _CA2    20     1.46273   126.87342  -171.30195
   21    20 S   HC   _HA2    21     1.08457   106.29775   -11.15208
   22    20 S   C    _C2_    22     1.53997   112.59386  -130.33753
   23    22 S   O    _O2_    23     1.23045   119.06879  -169.67318
   24    20 S   CT   _CB2    32     1.54652   109.47347   105.30358
   25    24 S   HC   HB21    33     1.08519   110.61667    58.74867
   26    24 S   HC   HB22    34     1.08612   109.94660   179.10082
   27    22 S   N    _N3_    24     1.34342   118.95001    10.51681
   28    27 S   H    _HN3    25     1.03492   120.06118     5.01325
   29    24 S   S    _SG2    35     1.81666   112.43212   -61.28423
   30    27 S   CT   _CA3    26     1.46098   124.52762  -172.12615
   31    30 S   HC   HA31    27     1.12298   109.15732    14.27911
   32    30 S   HC   HA32    28     1.12301   109.23063   127.78828
   33    29 S   CT   _C11    36     1.84923    97.38373   161.83619
   34    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   35    34 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   36    34 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   37    33 S   CM   _C10    37     1.53747   109.13635   -80.01349
   38    33 S   CT   _C12    56     1.53641   109.77085   157.42001
   39    38 S   HC   _H12    57     1.10170   115.36985   126.74445
   40    38 S   HC   _H13    58     1.10463   113.15984     1.86067
   41    33 S   OS   _O36    59     1.43283   107.19316    40.76433
   42    37 S   CM   _C9_    38     1.35276   127.24628   121.54897
   43    42 S   HC   _H11    39     1.09366   116.27598   175.33100
   44    37 S   CT   _C22    78     1.52163   115.90404   -61.52984
   45    44 S   HC   _H21    79     1.08184   109.12003   -27.26165
   46    44 S   HC   _H22    80     1.08228   108.43310  -147.50133
   47    42 S   CT   _C8_    40     1.50964   132.68107    -3.90801
   48    47 S   HC   _H3_    41     1.10526   105.85307  -155.27776
   49    44 S   OH   _O39    81     1.40864   108.95966    93.06092
   50    49 S   HO   _H23    82     0.97481   107.51921   180.00000
   51    47 S   CT   _C17    42     1.54150   116.47479    84.12627
   52    51 S   HC   _H5_    43     1.10740   107.92855  -168.69821
   53    47 S   OS   _O34    67     1.42641   112.85601   -44.41003
   54    51 S   CM   _C18    44     1.49866   117.23411    72.55965
   55    53 S   CO4  _C7_    68     1.36417   115.99850  -143.12864
   56    55 S   O    _O33    69     1.22229   125.58963    -0.09487
   57    54 S   CO4  _C20    45     1.47909   107.84075  -157.39578
   58    57 S   O    _O37    46     1.21808   127.36534  -166.43355
   59    54 S   CM   _C19    64     1.33564   131.36164    21.35426
   60    59 S   HC   _H16    65     1.08302   120.70340     1.40528
   61    59 S   HC   _H17    66     1.08331   120.68821  -178.55382
   62    55 S   CM   _C5_    70     1.48970   109.83902  -179.96044
   63    57 S   OS   _O38    47     1.36291   106.57981    12.06900
   64    62 S   CM   _C6_    71     1.34177   117.27565  -120.10366
   65    64 S   HC   _H9_    72     1.08507   120.76819   179.98022
   66    64 S   HC   _H10    73     1.08417   122.69346     0.08847
   67    62 S   CT   _C4_    74     1.49792   120.36280    59.92199
   68    67 S   HC   _H6_    75     1.09481   110.60294   -89.99988
   69    67 S   HC   _H7_    76     1.09552   110.56365    30.46435
   70    67 S   HC   _H8_    77     1.09495   111.95378   150.23789
   71    51 S   CT   _C16    48     1.53461   118.46741   -45.57450
   72    71 S   HC   _H4_    49     1.09654   113.12041    49.33428
   73    71 S   CT   _C15    50     1.53700   115.91604   -79.57192
   74    73 S   HC   _H14    51     1.09441   108.90713  -142.97230
   75    73 S   HC   _H15    52     1.09444   108.28871   -28.14086
   76    73 S   CT   _C14    53     1.53453   115.36936    94.72978
   77    76 S   CO4  _C13    54     1.50083   112.30095    67.82388
   78    77 S   O    _O35    55     1.22540   124.55408    67.25917
   79    76 S   CT   _C21    60     1.52509   111.59588  -168.13306
   80    79 S   HC   _H18    61     1.08838   109.75337    54.62873
   81    79 S   HC   _H19    62     1.08871   109.76667   -65.30064
   82    79 S   HC   _H20    63     1.08855   109.75755   174.67667
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4  10   5   4   3
  17   2   1   1  17  10   5   4  13  13   5   5   3   2  14   6
   1   1  16   8   7   9   9   3   8   3   4   1   1   7   6   6
   2   1   3   2   1   1   7   4   9   4   3   6   5   1   3   2
   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    38    41    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    42    76    77    38    39    40    41    44  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    42    43    47    73    76    77    78    38    39    40    41    79    44    45    46    49  
   35    36  
   36  
    0  
   42    43    47    48    51    76    77    38    39    40    41    53    44    45    46    49    50  
   39    40    41    79    44    42    73    76    77    78  
   40    41    76    77    78  
   41    76    77    78  
   79    80    81    82    44    42    71    73    74    75    76    77    78  
   43    47    48    51    52    54    71    53    55    44    45    46    49  
   47    48    51    53    44  
   45    46    49    50    47  
   46    49    50  
   49    50  
   48    51    52    54    57    63    71    72    73    59    53    55    56    62  
   51    52    54    71    53    55  
   50  
    0  
   52    54    57    58    63    71    72    73    74    75    76    59    60    61    53    55  
   54    57    63    71    72    73    59    53  
   55    56    62    64    67    54    71  
   57    58    63    71    72    73    59    60    61  
   56    62    64    65    66    67    68    69    70  
   62    64    67  
   58    63    71    72    73    59    60    61  
   63    71    59  
   60    61    63    71  
   61  
    0  
   64    65    66    67    68    69    70  
   71    72    73    74    75    76  
   65    66    67    68    69    70  
   66    67  
   67  
   68    69    70  
   69    70  
   70  
    0  
   72    73    74    75    76    77    79  
   73    74    75    76  
   74    75    76    77    78    79    80    81    82  
   75    76    77    79  
   76    77    79  
   77    78    79    80    81    82  
   78    79    80    81    82  
   79  
   80    81    82  
   81    82  
   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  -0.316400   2.0300   1.8000   0.025682759  -1.666211680
   30   3.5000   0.0660  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   31   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   32   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   33   3.5000   0.0660   0.417900   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.069000   2.0020   1.7750   0.023028004  -0.852763146
   38   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   42   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5000   0.0660   0.145000   1.9750   1.7500   0.005000000  -0.741685710
   45   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   46   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   47   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   49   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   50   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   55   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   56   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   60   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   61   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   62   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   63   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   64   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   65   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   0.220000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   73   3.5000   0.0660  -0.120000   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   3.5000   0.0660   0.248000   1.9750   1.7500   0.005000000  -0.741685710
   77   3.7500   0.1050   0.422000   2.1120   1.8750   0.001000000  -0.126889456
   78   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   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
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    38   268.000  1.529
   33    41   320.000  1.410
   37    42   549.000  1.340
   37    44   317.000  1.510
   42    43   340.000  1.080
   42    47   317.000  1.510
   47    48   340.000  1.090
   47    51   268.000  1.529
   47    53   320.000  1.410
   51    52   340.000  1.090
   51    54   317.000  1.510
   51    71   268.000  1.529
   54    57   320.000  1.462
   54    59   549.000  1.340
   57    58   570.000  1.229
   57    63   214.000  1.327
   63    71   320.000  1.410
   71    72   340.000  1.090
   71    73   268.000  1.529
   73    74   340.000  1.090
   73    75   340.000  1.090
   73    76   268.000  1.529
   76    77   317.000  1.522
   76    41   320.000  1.410
   76    79   268.000  1.529
   77    78   570.000  1.229
   77    38   317.000  1.522
   38    39   340.000  1.090
   38    40   340.000  1.090
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    82   340.000  1.090
   59    60   340.000  1.080
   59    61   340.000  1.080
   53    55   214.000  1.327
   55    56   570.000  1.229
   55    62   320.000  1.462
   62    64   549.000  1.340
   62    67   317.000  1.510
   64    65   340.000  1.080
   64    66   340.000  1.080
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   44    45   340.000  1.090
   44    46   340.000  1.090
   44    49   320.000  1.410
   49    50   553.000  0.945
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    38    75.00000  111.63000
   29    33    41    85.00000  114.68000
   33    37    42    70.00000  124.00000
   33    37    44    65.00000  117.92700
   33    38    77    63.00000  111.10000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    41    76    60.00000  109.50000
   37    42    43    35.00000  120.00000
   37    42    47    70.00000  124.00000
   37    44    45    35.00000  109.50000
   37    44    46    35.00000  109.50000
   37    44    49    90.00000  110.39200
   42    47    48    35.00000  109.50000
   42    47    51    70.00000  112.02700
   42    47    53    85.00000  110.90400
   47    42    43    35.00000  117.00000
   47    51    52    37.50000  110.70000
   47    51    54    70.00000  112.02700
   47    51    71    58.35000  112.70000
   47    53    55    83.00000  116.90000
   51    47    48    37.50000  110.70000
   51    54    57    65.00000  116.34900
   51    54    59    70.00000  124.00000
   51    71    63    50.00000  109.50000
   51    71    72    37.50000  110.70000
   51    71    73    58.35000  112.70000
   54    51    52    35.00000  109.50000
   54    57    58    80.00000  123.72100
   54    57    63    90.00000  111.29400
   54    59    60    35.00000  120.00000
   54    59    61    35.00000  120.00000
   57    63    71    83.00000  116.90000
   63    57    58    83.00000  123.40000
   63    71    72    35.00000  109.50000
   63    71    73    50.00000  109.50000
   71    51    52    37.50000  110.70000
   71    51    54    70.00000  112.02700
   71    73    74    37.50000  110.70000
   71    73    75    37.50000  110.70000
   71    73    76    58.35000  112.70000
   73    71    72    37.50000  110.70000
   73    76    77    63.00000  111.10000
   73    76    41    50.00000  109.50000
   73    76    79    58.35000  112.70000
   75    73    74    33.00000  107.80000
   76    73    74    37.50000  110.70000
   76    73    75    37.50000  110.70000
   76    77    78    80.00000  120.40000
   76    77    38    70.00000  116.00000
   76    79    80    37.50000  110.70000
   76    79    81    37.50000  110.70000
   76    79    82    37.50000  110.70000
   77    38    39    35.00000  109.50000
   77    38    40    35.00000  109.50000
   38    33    37    70.00000  112.02700
   38    77    78    80.00000  120.40000
   40    38    39    33.00000  107.80000
   41    33    37    85.00000  110.90400
   41    33    38    50.00000  109.50000
   41    76    77    90.00000  108.74100
   79    76    77    63.00000  111.10000
   79    76    41    50.00000  109.50000
   81    79    80    33.00000  107.80000
   82    79    80    33.00000  107.80000
   82    79    81    33.00000  107.80000
   59    54    57    65.00000  118.96000
   61    59    60    35.00000  117.00000
   53    47    48    35.00000  109.50000
   53    47    51    50.00000  109.50000
   53    55    56    83.00000  123.40000
   53    55    62    90.00000  111.29400
   55    62    64    65.00000  118.96000
   55    62    67    65.00000  116.34900
   62    55    56    80.00000  123.72100
   62    64    65    35.00000  120.00000
   62    64    66    35.00000  120.00000
   62    67    68    35.00000  109.50000
   62    67    69    35.00000  109.50000
   62    67    70    35.00000  109.50000
   66    64    65    35.00000  117.00000
   67    62    64    70.00000  124.00000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   44    37    42    70.00000  124.00000
   44    49    50    55.00000  108.50000
   46    44    45    33.00000  107.80000
   49    44    45    35.00000  109.50000
   49    44    46    35.00000  109.50000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    41   0.13850  1.0 1.0
   24    29    33    41  -1.34450 -1.0 2.0
   24    29    33    41   0.57400  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    37    42   0.42700  1.0 1.0
   29    33    37    42  -0.70350 -1.0 2.0
   29    33    37    42  -0.43150  1.0 3.0
   29    33    37    44   0.30250  1.0 1.0
   29    33    37    44  -0.14950 -1.0 2.0
   29    33    37    44   0.36900  1.0 3.0
   29    33    38    77   0.56750  1.0 1.0
   29    33    38    77  -0.07550 -1.0 2.0
   29    33    38    77   0.20000  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    41    76   0.14700  1.0 1.0
   29    33    41    76  -1.16150 -1.0 2.0
   29    33    41    76   0.48700  1.0 3.0
   33    37    42    43   7.00000 -1.0 2.0
   33    37    42    47   7.00000 -1.0 2.0
   33    37    44    45   0.34800  1.0 3.0
   33    37    44    46   0.34800  1.0 3.0
   33    37    44    49   0.18000  1.0 1.0
   33    37    44    49   0.16450 -1.0 2.0
   33    37    44    49   0.04450  1.0 3.0
   37    33    38    77  -0.98800  1.0 1.0
   37    33    38    77   0.48800 -1.0 2.0
   37    33    38    77   0.76800  1.0 3.0
   37    33    38    39   0.15000  1.0 3.0
   37    33    38    40   0.15000  1.0 3.0
   37    33    41    76  -0.77900  1.0 1.0
   37    33    41    76  -0.36900 -1.0 2.0
   37    33    41    76   0.40400  1.0 3.0
   37    42    47    48   0.00000  1.0 1.0
   37    42    47    51   0.09850  1.0 1.0
   37    42    47    51   0.15250 -1.0 2.0
   37    42    47    51  -0.50650  1.0 3.0
   37    42    47    53   0.39000  1.0 1.0
   37    42    47    53  -0.05800 -1.0 2.0
   37    42    47    53  -0.55150  1.0 3.0
   37    44    49    50  -0.07800  1.0 1.0
   37    44    49    50  -0.21500 -1.0 2.0
   37    44    49    50  -0.03150  1.0 3.0
   42    37    44    45   0.00000  1.0 1.0
   42    37    44    46   0.00000  1.0 1.0
   42    37    44    49   0.67800  1.0 1.0
   42    37    44    49   0.47050 -1.0 2.0
   42    37    44    49  -0.62500  1.0 3.0
   42    47    51    52   0.15000  1.0 3.0
   42    47    51    54   0.31000  1.0 1.0
   42    47    51    54   0.14700 -1.0 2.0
   42    47    51    54   0.07550  1.0 3.0
   42    47    51    71   0.34400  1.0 1.0
   42    47    51    71   0.09450 -1.0 2.0
   42    47    51    71   0.11100  1.0 3.0
   42    47    53    55  -0.82050  1.0 1.0
   42    47    53    55   0.00600 -1.0 2.0
   42    47    53    55   0.04400  1.0 3.0
   43    42    47    48   0.33100  1.0 3.0
   43    42    47    51   0.00000  1.0 1.0
   43    42    47    53   0.00000  1.0 1.0
   47    51    54    57   0.09700  1.0 1.0
   47    51    54    57   0.15600 -1.0 2.0
   47    51    54    57  -0.50800  1.0 3.0
   47    51    54    59   0.09850  1.0 1.0
   47    51    54    59   0.15250 -1.0 2.0
   47    51    54    59  -0.50650  1.0 3.0
   47    51    71    63   0.62750  1.0 1.0
   47    51    71    63  -0.30950 -1.0 2.0
   47    51    71    63   0.27300  1.0 3.0
   47    51    71    72   0.15000  1.0 3.0
   47    51    71    73   0.56750  1.0 1.0
   47    51    71    73  -0.07550 -1.0 2.0
   47    51    71    73   0.20000  1.0 3.0
   47    53    55    56   3.00000 -1.0 2.0
   47    53    55    62   2.00000 -1.0 2.0
   48    47    51    52   0.15000  1.0 3.0
   48    47    51    54   0.15000  1.0 3.0
   48    47    51    71   0.15000  1.0 3.0
   48    47    53    55   0.08050  1.0 3.0
   51    47    53    55  -0.25900  1.0 1.0
   51    47    53    55  -0.47000 -1.0 2.0
   51    47    53    55   0.11750  1.0 3.0
   51    54    57    58  -0.64400  1.0 1.0
   51    54    57    58   0.26850 -1.0 2.0
   51    54   -57    63  -0.15000  1.0 1.0
   51    54   -57    63   0.89550 -1.0 2.0
   51    54   -57    63  -0.06900  1.0 3.0
   51    54    59    60   7.00000 -1.0 2.0
   51    54    59    61   7.00000 -1.0 2.0
   51    71    73    74   0.15000  1.0 3.0
   51    71    73    75   0.15000  1.0 3.0
   51    71    73    76   0.56750  1.0 1.0
   51    71    73    76  -0.07550 -1.0 2.0
   51    71    73    76   0.20000  1.0 3.0
   52    51    54    57   0.15000  1.0 3.0
   52    51    54    59   0.00000  1.0 1.0
   52    51    71    63   0.23400  1.0 3.0
   52    51    71    72   0.15000  1.0 3.0
   52    51    71    73   0.15000  1.0 3.0
   54    51   -71    63   0.61850  1.0 1.0
   54    51   -71    63  -0.22750 -1.0 2.0
   54    51   -71    63   0.15300  1.0 3.0
   54    51    71    72   0.15000  1.0 3.0
   54    51    71    73   0.34400  1.0 1.0
   54    51    71    73   0.09450 -1.0 2.0
   54    51    71    73   0.11100  1.0 3.0
   54    57   -63    71   2.00000 -1.0 2.0
   57    54    59    60   7.00000 -1.0 2.0
   57    54    59    61   7.00000 -1.0 2.0
   57    63   -71    51  -0.25900  1.0 1.0
   57    63   -71    51  -0.47000 -1.0 2.0
   57    63   -71    51   0.11750  1.0 3.0
   57    63    71    72   0.08050  1.0 3.0
   57    63    71    73  -0.25900  1.0 1.0
   57    63    71    73  -0.47000 -1.0 2.0
   57    63    71    73   0.11750  1.0 3.0
   58    57    63    71   3.00000 -1.0 2.0
   63    71    73    74   0.23400  1.0 3.0
   63    71    73    75   0.23400  1.0 3.0
   63    71    73    76   0.62750  1.0 1.0
   63    71    73    76  -0.30950 -1.0 2.0
   63    71    73    76   0.27300  1.0 3.0
   71    51   -54    57   0.09700  1.0 1.0
   71    51   -54    57   0.15600 -1.0 2.0
   71    51   -54    57  -0.50800  1.0 3.0
   71    51    54    59   0.09850  1.0 1.0
   71    51    54    59   0.15250 -1.0 2.0
   71    51    54    59  -0.50650  1.0 3.0
   71    73    76    77  -0.95700  1.0 1.0
   71    73    76    77  -0.18200 -1.0 2.0
   71    73    76    77   0.29450  1.0 3.0
   71    73    76    41   0.62750  1.0 1.0
   71    73    76    41  -0.30950 -1.0 2.0
   71    73    76    41   0.27300  1.0 3.0
   71    73    76    79   0.56750  1.0 1.0
   71    73    76    79  -0.07550 -1.0 2.0
   71    73    76    79   0.20000  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
   73    76    77    78   0.30150 -1.0 2.0
   73    76    77    38   0.60050  1.0 1.0
   73    76    77    38   0.05600 -1.0 2.0
   73    76    77    38   0.26150  1.0 3.0
   73    76    41    33   0.06250  1.0 1.0
   73    76    41    33  -0.01100 -1.0 2.0
   73    76    41    33   0.28050  1.0 3.0
   73    76    79    80   0.15000  1.0 3.0
   73    76    79    81   0.15000  1.0 3.0
   73    76    79    82   0.15000  1.0 3.0
   74    73    76    77  -0.11250  1.0 3.0
   74    73    76    41   0.23400  1.0 3.0
   74    73    76    79   0.15000  1.0 3.0
   75    73    76    77  -0.11250  1.0 3.0
   75    73    76    41   0.23400  1.0 3.0
   75    73    76    79   0.15000  1.0 3.0
   76    77   -38    33   0.60050  1.0 1.0
   76    77   -38    33   0.05600 -1.0 2.0
   76    77   -38    33   0.26150  1.0 3.0
   76    77    38    39   0.00000  1.0 1.0
   76    77    38    40   0.00000  1.0 1.0
   77    76   -41    33  -1.11000  1.0 1.0
   77    76   -41    33   0.50250 -1.0 2.0
   77    76   -41    33   0.47450  1.0 3.0
   77    76    79    80  -0.11250  1.0 3.0
   77    76    79    81  -0.11250  1.0 3.0
   77    76    79    82  -0.11250  1.0 3.0
   78    77    38    33   0.30150 -1.0 2.0
   78    77    38    39   0.00000  1.0 1.0
   78    77    38    40   0.00000  1.0 1.0
   38    33    37    42   0.09850  1.0 1.0
   38    33    37    42   0.15250 -1.0 2.0
   38    33    37    42  -0.50650  1.0 3.0
   38    33    37    44   0.46850  1.0 1.0
   38    33    37    44   0.08550 -1.0 2.0
   38    33    37    44   0.09800  1.0 3.0
   38    33   -41    76   0.06250  1.0 1.0
   38    33   -41    76  -0.01100 -1.0 2.0
   38    33   -41    76   0.28050  1.0 3.0
   41    33    37    42   0.39000  1.0 1.0
   41    33    37    42  -0.05800 -1.0 2.0
   41    33    37    42  -0.55150  1.0 3.0
   41    33    37    44   0.09700  1.0 1.0
   41    33    37    44   0.15600 -1.0 2.0
   41    33    37    44  -0.50800  1.0 3.0
   41    33   -38    77  -0.09450  1.0 1.0
   41    33   -38    77  -1.12950 -1.0 2.0
   41    33   -38    77   0.54000  1.0 3.0
   41    33    38    39   0.23400  1.0 3.0
   41    33    38    40   0.23400  1.0 3.0
   41    76    77    78   0.30150 -1.0 2.0
   41    76   -77    38   0.55300  1.0 1.0
   41    76   -77    38   1.25850 -1.0 2.0
   41    76   -77    38  -0.23600  1.0 3.0
   41    76    79    80   0.23400  1.0 3.0
   41    76    79    81   0.23400  1.0 3.0
   41    76    79    82   0.23400  1.0 3.0
   79    76    77    78   0.30150 -1.0 2.0
   79    76    77    38   0.60050  1.0 1.0
   79    76    77    38   0.05600 -1.0 2.0
   79    76    77    38   0.26150  1.0 3.0
   79    76    41    33   0.06250  1.0 1.0
   79    76    41    33  -0.01100 -1.0 2.0
   79    76    41    33   0.28050  1.0 3.0
   59    54    57    58   1.00000 -1.0 2.0
   59    54    57    63  -0.56150  1.0 1.0
   59    54    57    63   2.19150 -1.0 2.0
   53    47    51    52   0.23400  1.0 3.0
   53    47    51    54   0.61850  1.0 1.0
   53    47    51    54  -0.22750 -1.0 2.0
   53    47    51    54   0.15300  1.0 3.0
   53    47    51    71   0.62750  1.0 1.0
   53    47    51    71  -0.30950 -1.0 2.0
   53    47    51    71   0.27300  1.0 3.0
   53    55    62    64  -0.56150  1.0 1.0
   53    55    62    64   2.19150 -1.0 2.0
   53    55    62    67  -0.15000  1.0 1.0
   53    55    62    67   0.89550 -1.0 2.0
   53    55    62    67  -0.06900  1.0 3.0
   55    62    64    65   7.00000 -1.0 2.0
   55    62    64    66   7.00000 -1.0 2.0
   55    62    67    68   0.15000  1.0 3.0
   55    62    67    69   0.15000  1.0 3.0
   55    62    67    70   0.15000  1.0 3.0
   56    55    62    64   1.00000 -1.0 2.0
   56    55    62    67  -0.64400  1.0 1.0
   56    55    62    67   0.26850 -1.0 2.0
   64    62    67    68   0.00000  1.0 1.0
   64    62    67    69   0.00000  1.0 1.0
   64    62    67    70   0.00000  1.0 1.0
   67    62    64    65   7.00000 -1.0 2.0
   67    62    64    66   7.00000 -1.0 2.0
   44    37    42    43   7.00000 -1.0 2.0
   44    37    42    47   7.00000 -1.0 2.0
   45    44    49    50   0.19450  1.0 3.0
   46    44    49    50   0.19450  1.0 3.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   35    30    34    36  10.50000 -1.0 2.0
   33    44    37    42   1.10000 -1.0 2.0
   47    43    42    37   1.10000 -1.0 2.0
   51    57    54    59   1.10000 -1.0 2.0
   54    63    57    58  10.50000 -1.0 2.0
   76    38    77    78  10.50000 -1.0 2.0
   60    61    59    54   1.10000 -1.0 2.0
   53    62    55    56  10.50000 -1.0 2.0
   55    67    62    64  15.00000 -1.0 2.0
   65    66    64    62  15.00000 -1.0 2.0
END
