* LIGAND DATABASE FILE (OPLS2005)
*
001      91    92    162    246     465
    1     0 S   NP   _N1_     1    28.70111    93.89001   -20.80213
    2     1 S   H    _HN1     2     1.02104    94.06569   -62.07889
    3     1 S   H    _H1_     3     1.02098    86.17428    46.40227
    4     1 S   H    _H2_     4     1.02066    33.45024   179.64337
    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     1.08610   110.54789    58.78698
   26    24 S   HC   HB22    34     1.08641   109.88695   179.05581
   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   _C19    36     1.82747    97.95250   -78.12516
   34    33 S   HC   _H6_    37     1.09553   106.00481    41.41389
   35    30 S   CO3  _C3_    29     1.53166   113.47286  -109.01667
   36    35 S   O2Z  _O31    30     1.24973   119.17393     1.13142
   37    35 S   O2Z  _O32    31     1.25025   116.29664   179.33914
   38    33 S   CM   _C18    38     1.50609   109.18340   159.98812
   39    38 S   HC   _H18    39     1.08986   117.27222    34.59558
   40    33 S   CM   _C20    87     1.50765   109.14560   -78.03577
   41    40 S   HC   _H19    88     1.09063   116.42418   -64.23067
   42    38 S   CM   _C17    40     1.34239   123.37796  -145.88961
   43    42 S   HC   _H17    41     1.08573   118.87033   179.66487
   44    40 S   CMA  _C21    89     1.33715   125.80484   116.35942
   45    44 S   OM   _O35    90     1.39405   120.42800  -179.98022
   46    44 S   OM   _O36    91     1.39486   118.53351    -0.14537
   47    42 S   CM   _C16    42     1.44515   122.90456    -0.10087
   48    47 S   HC   _H16    43     1.08825   116.14656     0.72981
   49    47 S   CM   _C15    44     1.34256   126.82060  -179.97202
   50    49 S   HC   _H15    45     1.08969   116.60796    -0.15323
   51    49 S   CT   _C14    46     1.50540   128.20551  -179.97202
   52    51 S   HC   _H5_    47     1.09417   111.33077   120.01304
   53    51 S   C3T  _C22    48     1.50273   113.91909  -116.53620
   54    51 S   OS   _O34    57     1.43011   107.21440     3.95676
   55    53 S   C3T  _C23    49     1.50091   119.70400   -94.82569
   56    55 S   HC   _H20    50     1.08346   118.78904     5.53325
   57    55 S   HC   _H21    51     1.08273   118.82081   152.99634
   58    53 S   CT   _C24    53     1.48156   117.11415    64.32089
   59    58 S   HC   _H22    54     1.10502   112.04787    20.86314
   60    58 S   HC   _H23    55     1.10535   112.00397   -99.15023
   61    58 S   HC   _H24    56     1.10482   112.02186   140.82363
   62    54 S   CO4  _C13    58     1.36670   115.54695   149.26611
   63    62 S   O    _O33    59     1.22470   125.74618    -0.00000
   64    53 S   O3T  _O37    52     1.43325   113.38112  -160.64793
   65    62 S   CT1  _C12    60     1.51887   109.48968   178.16197
   66    65 S   HC   _H4_    61     1.09585   109.86799    31.78186
   67    65 S   CT   _C5_    62     1.54334   111.53936   -93.08828
   68    67 S   HC   _H3_    63     1.10043   108.13826   -57.28257
   69    65 S   N    _N4_    79     1.44309   104.53925   145.26689
   70    69 S   H    _H25    80     1.01709   118.31450    93.89681
   71    67 S   CA   _C6_    64     1.52208   112.15696  -176.34382
   72    67 S   CT   _C4_    75     1.53603   111.59906    59.55613
   73    72 S   HC   _H7_    76     1.09597   111.79168    62.24410
   74    72 S   HC   _H8_    77     1.09560   110.95780   -58.10203
   75    72 S   HC   _H9_    78     1.09474   111.09156  -177.46364
   76    69 S   C    _C25    81     1.38290   123.25879   -86.09264
   77    76 S   O    _O38    82     1.22547   126.34623     0.00000
   78    71 S   CA   _C7_    65     1.39447   120.06868   145.10662
   79    78 S   HA   _H10    66     1.08682   120.50767     0.03426
   80    76 S   CT   _C26    83     1.49297   114.10540   179.86438
   81    80 S   HC   _H26    84     1.10207   112.40690    90.00117
   82    80 S   HC   _H27    85     1.10172   112.43828  -151.30328
   83    80 S   HC   _H28    86     1.10185   115.32946   -30.62304
   84    78 S   CA   _C8_    67     1.39548   120.04403   179.97202
   85    84 S   HA   _H11    68     1.08546   119.99436   179.96574
   86    84 S   CA   _C9_    69     1.39493   119.97178     0.02798
   87    86 S   HA   _H12    70     1.08553   120.00927   179.92338
   88    86 S   CA   _C10    71     1.39580   119.99418    -0.00000
   89    88 S   HA   _H13    72     1.08587   120.02234   179.90309
   90    71 S   CA   _C11    73     1.39493   119.94712   -34.88284
   91    90 S   HA   _H14    74     1.08673   120.50317    -0.00000
  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   8   5   4   3
  11   6   2   1   1   9   4   5   3   6   3   2   1   1   7   3
   9   4  14   6  10   9   7   3   2   4   3   2   1  10   4   1
  15   7  15   8   9   3  13   5   2   1   1   5   4   8   4   3
   2   1   1   6   3   5   3   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    40    41    44  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    47    40    41    44    45    46  
   38    39    42    40    41    44  
   36    37  
   37  
    0  
   39    42    43    47    48    49    40    41    44  
   42    43    47    40  
   41    44    45    46    42  
   44    45    46  
   43    47    48    49    50    51  
   47    48    49  
   45    46  
   46  
    0  
   48    49    50    51    52    53    54  
   49    50    51  
   50    51    52    53    55    64    58    54    62  
   51    52    53    54  
   52    53    55    56    57    64    58    59    60    61    54    62    63    65  
   53    55    64    58    54    62  
   55    56    57    64    58    59    60    61    54    62  
   62    63    65    66    67    69    55    58    64  
   56    57    64    58    59    60    61  
   57    64    58  
   64    58  
   59    60    61    64  
   60    61    64  
   61    64  
   64  
   63    65    66    67    68    71    72    69    70    76  
   65    66    67    69  
    0  
   66    67    68    71    78    90    72    73    74    75    69    70    76    77    80  
   67    68    71    72    69    70    76  
   68    71    78    79    84    88    90    91    72    73    74    75    69    70    76  
   71    78    90    72    73    74    75    69  
   70    76    77    80    81    82    83    71    72  
   76    77    80  
   78    79    84    85    86    88    89    90    91    72    73    74    75  
   73    74    75    78    90  
   74    75  
   75  
    0  
   77    80    81    82    83  
   80    81    82    83  
   79    84    85    86    87    88    90    91  
   84    85    86    90  
   81    82    83  
   82    83  
   83  
    0  
   85    86    87    88    89    90  
   86    87    88  
   87    88    89    90    91  
   88    89    90  
   89    90    91  
   90    91  
   91  
    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  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   41   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   43   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   44   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   45   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   46   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   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   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   50   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   51   3.5000   0.0660   0.305500   1.9750   1.7500   0.005000000  -0.741685710
   52   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   53   3.5000   0.0660   0.159700   1.9750   1.7500   0.005000000  -0.741685710
   54   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   55   3.5000   0.0660   0.056200   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   61   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   62   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   63   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   64   2.9000   0.1400  -0.352400   1.7660   1.5600   0.020110767  -0.896042159
   65   3.5000   0.0660   0.140000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   67   3.5000   0.0660   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.2500   0.1700  -0.500000   1.8100   1.6000   0.054801302  -1.445846770
   70   0.5000   0.0300   0.300000   1.5900   1.4000   0.030040813  -0.651083722
   71   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.7500   0.1050   0.500000   1.9250   1.7000   0.001000000  -0.126889456
   77   2.9600   0.2100  -0.500000   1.5250   1.4250   0.001000000  -1.480495490
   78   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   79   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   80   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   81   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   82   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   83   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   84   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   85   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   86   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   87   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   88   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   89   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   90   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   91   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   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    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    40   317.000  1.510
   38    39   340.000  1.080
   38    42   549.000  1.340
   42    43   340.000  1.080
   42    47   380.000  1.444
   47    48   340.000  1.080
   47    49   549.000  1.340
   49    50   340.000  1.080
   49    51   317.000  1.510
   51    52   340.000  1.090
   51    53   275.000  1.510
   51    54   320.000  1.410
   53    55   260.000  1.509
   53    64   335.000  1.432
   53    58   275.000  1.510
   55    56   340.000  1.088
   55    57   340.000  1.088
   55    64   335.000  1.432
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    61   340.000  1.090
   54    62   214.000  1.327
   62    63   570.000  1.229
   62    65   255.000  1.522
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    69   337.000  1.449
   67    68   340.000  1.090
   67    71   317.000  1.510
   67    72   268.000  1.529
   71    78   469.000  1.400
   71    90   469.000  1.400
   78    79   367.000  1.080
   78    84   469.000  1.400
   84    85   367.000  1.080
   84    86   469.000  1.400
   86    87   367.000  1.080
   86    88   469.000  1.400
   88    89   367.000  1.080
   88    90   469.000  1.400
   90    91   367.000  1.080
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    75   340.000  1.090
   69    70   434.000  1.010
   69    76   490.000  1.335
   76    77   570.000  1.229
   76    80   317.000  1.522
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   40    41   340.000  1.080
   40    44   465.000  1.376
   44    45   745.000  1.250
   44    46   745.000  1.250
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    40    75.00000  112.20000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    35.00000  117.00000
   33    40    44    70.00000  124.00000
   38    33    34    35.00000  109.50000
   38    42    43    35.00000  120.00000
   38    42    47    70.00000  123.01800
   42    38    39    35.00000  120.00000
   42    47    48    35.00000  120.00000
   42    47    49    70.00000  123.01800
   47    42    43    35.00000  120.00000
   47    49    50    35.00000  120.00000
   47    49    51    70.00000  124.00000
   49    47    48    35.00000  120.00000
   49    51    52    35.00000  109.50000
   49    51    53    70.00000  112.02700
   49    51    54    85.00000  110.90400
   51    49    50    35.00000  117.00000
   51    53    55    60.00000  120.94000
   51    53    64    80.00000  116.47100
   51    53    58    58.35000  112.70000
   51    54    62    83.00000  116.90000
   53    51    52    45.00000  109.38400
   53    55    56    37.50000  117.20000
   53    55    57    37.50000  117.20000
   53    55    64    15.00000   60.43100
   53    64    55    15.00000   59.14900
   53    58    59    45.00000  109.38400
   53    58    60    45.00000  109.38400
   53    58    61    45.00000  109.38400
   57    55    56    35.00000  114.30000
   64    53    55    15.00000   60.43100
   64    55    56    50.00000  114.27700
   64    55    57    50.00000  114.27700
   58    53    55    60.00000  120.94000
   58    53    64    80.00000  116.47100
   60    58    59    33.00000  107.80000
   61    58    59    33.00000  107.80000
   61    58    60    33.00000  107.80000
   54    51    52    35.00000  109.50000
   54    51    53    50.00000  109.50000
   54    62    63    83.00000  123.40000
   54    62    65    90.00000  109.72300
   62    65    66    45.00000  110.09800
   62    65    67    70.00000  110.61500
   62    65    69    80.00000  110.29000
   65    62    63    75.00000  123.42600
   65    67    68    37.50000  110.70000
   65    67    71    63.00000  114.00000
   65    67    72    58.35000  112.70000
   65    69    70    38.00000  118.40000
   65    69    76    50.00000  121.90000
   67    65    66    37.50000  110.70000
   67    71    78    70.00000  120.00000
   67    71    90    70.00000  120.00000
   67    72    73    37.50000  110.70000
   67    72    74    37.50000  110.70000
   67    72    75    37.50000  110.70000
   71    67    68    35.00000  109.50000
   71    78    79    35.00000  120.00000
   71    78    84    63.00000  120.00000
   71    90    88    63.00000  120.00000
   71    90    91    35.00000  120.00000
   78    84    85    35.00000  120.00000
   78    84    86    63.00000  120.00000
   84    78    79    35.00000  120.00000
   84    86    87    35.00000  120.00000
   84    86    88    63.00000  120.00000
   86    84    85    35.00000  120.00000
   86    88    89    35.00000  120.00000
   86    88    90    63.00000  120.00000
   88    86    87    35.00000  120.00000
   88    90    91    35.00000  120.00000
   90    71    78    63.00000  120.00000
   90    88    89    35.00000  120.00000
   72    67    68    37.50000  110.70000
   72    67    71    70.00000  112.17500
   74    72    73    33.00000  107.80000
   75    72    73    33.00000  107.80000
   75    72    74    33.00000  107.80000
   69    65    66    35.00000  109.50000
   69    65    67    80.00000  109.70000
   69    76    77    80.00000  122.90000
   69    76    80    70.00000  116.60000
   76    69    70    35.00000  119.80000
   76    80    81    35.00000  109.50000
   76    80    82    35.00000  109.50000
   76    80    83    35.00000  109.50000
   80    76    77    80.00000  120.40000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   40    33    34    35.00000  109.50000
   40    33    38    70.00000  110.12100
   40    44    45    65.00000  137.10300
   40    44    46    65.00000  137.10300
   44    40    41    40.00000  120.50800
   46    44    45    65.00000  121.00000
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    40  -0.62250  1.0 1.0
   24    29    33    40  -0.38450 -1.0 2.0
   24    29    33    40   0.81900  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.00000  1.0 1.0
   29    33    38    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.00000  1.0 1.0
   29    33    40    44   0.42700  1.0 1.0
   29    33    40    44  -0.70350 -1.0 2.0
   29    33    40    44  -0.43150  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    47   7.00000 -1.0 2.0
   33    40    44    45   7.00000 -1.0 2.0
   33    40    44    46   7.00000 -1.0 2.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.33100  1.0 3.0
   34    33    40    44   0.00000  1.0 1.0
   38    33    40    41   0.00000  1.0 1.0
   38    33    40    44  -0.28300  1.0 1.0
   38    33    40    44   0.26700 -1.0 2.0
   38    33    40    44  -0.63300  1.0 3.0
   38    42    47    48  -0.18600  1.0 3.0
   38    42    47    49   0.28850  1.0 1.0
   38    42    47    49   2.61350 -1.0 2.0
   38    42    47    49   0.78400  1.0 3.0
   39    38    42    43   7.00000 -1.0 2.0
   39    38    42    47   7.00000 -1.0 2.0
   42    47    49    50   7.00000 -1.0 2.0
   42    47    49    51   7.00000 -1.0 2.0
   43    42    47    48   0.00000  1.0 1.0
   43    42    47    49  -0.18600  1.0 3.0
   47    49    51    52   0.00000  1.0 1.0
   47    49    51    53   0.09850  1.0 1.0
   47    49    51    53   0.15250 -1.0 2.0
   47    49    51    53  -0.50650  1.0 3.0
   47    49    51    54   0.39000  1.0 1.0
   47    49    51    54  -0.05800 -1.0 2.0
   47    49    51    54  -0.55150  1.0 3.0
   48    47    49    50   7.00000 -1.0 2.0
   48    47    49    51   7.00000 -1.0 2.0
   49    51    53    55   0.34400  1.0 1.0
   49    51    53    55   0.09450 -1.0 2.0
   49    51    53    55   0.11100  1.0 3.0
   49    51    53    64   0.61850  1.0 1.0
   49    51    53    64  -0.22750 -1.0 2.0
   49    51    53    64   0.15300  1.0 3.0
   49    51    53    58   0.34400  1.0 1.0
   49    51    53    58   0.09450 -1.0 2.0
   49    51    53    58   0.11100  1.0 3.0
   49    51    54    62  -0.82050  1.0 1.0
   49    51    54    62   0.00600 -1.0 2.0
   49    51    54    62   0.04400  1.0 3.0
   50    49    51    52   0.33100  1.0 3.0
   50    49    51    53   0.00000  1.0 1.0
   50    49    51    54   0.00000  1.0 1.0
   51    53    55    56   0.15000  1.0 3.0
   51    53    55    57   0.15000  1.0 3.0
   51    53   -55    64   0.02550  1.0 1.0
   51    53   -55    64  -0.02600 -1.0 2.0
   51    53   -55    64   1.20400  1.0 3.0
   51    53   -64    55   0.06250  1.0 1.0
   51    53   -64    55  -0.01100 -1.0 2.0
   51    53   -64    55   0.28050  1.0 3.0
   51    53    58    59   0.15000  1.0 3.0
   51    53    58    60   0.15000  1.0 3.0
   51    53    58    61   0.15000  1.0 3.0
   51    54    62    63   3.00000 -1.0 2.0
   51    54    62    65   1.63150  1.0 1.0
   51    54    62    65   2.92000 -1.0 2.0
   52    51    53    55   0.15000  1.0 3.0
   52    51    53    64   0.23400  1.0 3.0
   52    51    53    58   0.15000  1.0 3.0
   52    51    54    62   0.08050  1.0 3.0
   53    51    54    62  -0.25900  1.0 1.0
   53    51    54    62  -0.47000 -1.0 2.0
   53    51    54    62   0.11750  1.0 3.0
   55    53    58    59   0.15000  1.0 3.0
   55    53    58    60   0.15000  1.0 3.0
   55    53    58    61   0.15000  1.0 3.0
   56    55   -64    53   0.36800  1.0 3.0
   57    55   -64    53   0.36800  1.0 3.0
   64    53   -55    56   0.23400  1.0 3.0
   64    53   -55    57   0.23400  1.0 3.0
   64    53    58    59   0.23400  1.0 3.0
   64    53    58    60   0.23400  1.0 3.0
   64    53    58    61   0.23400  1.0 3.0
   58    53    55    56   0.15000  1.0 3.0
   58    53    55    57   0.15000  1.0 3.0
   58    53   -55    64   0.02550  1.0 1.0
   58    53   -55    64  -0.02600 -1.0 2.0
   58    53   -55    64   1.20400  1.0 3.0
   58    53   -64    55   0.06250  1.0 1.0
   58    53   -64    55  -0.01100 -1.0 2.0
   58    53   -64    55   0.28050  1.0 3.0
   54    51    53    55  -0.26800  1.0 1.0
   54    51    53    55   0.69150 -1.0 2.0
   54    51    53    55  -0.48750  1.0 3.0
   54    51    53    64   1.11900  1.0 1.0
   54    51    53    64  -1.16350 -1.0 2.0
   54    51    53    64  -0.34150  1.0 3.0
   54    51    53    58   0.62750  1.0 1.0
   54    51    53    58  -0.30950 -1.0 2.0
   54    51    53    58   0.27300  1.0 3.0
   54    62    65    66   0.00000  1.0 1.0
   54    62    65    67   0.36750  1.0 3.0
   54    62    65    69   0.40000  1.0 3.0
   62    65    67    68  -0.03800  1.0 3.0
   62    65    67    71  -0.84850  1.0 1.0
   62    65    67    71  -0.22800 -1.0 2.0
   62    65    67    71   0.29250  1.0 3.0
   62    65    67    72  -0.84850  1.0 1.0
   62    65    67    72  -0.22800 -1.0 2.0
   62    65    67    72   0.29250  1.0 3.0
   62    65    69    70   0.00000  1.0 1.0
   62    65    69    76  -0.29800  1.0 1.0
   62    65    69    76   0.13950 -1.0 2.0
   62    65    69    76  -2.45650  1.0 3.0
   63    62    65    66   0.00000  1.0 1.0
   63    62    65    67   0.00000  1.0 1.0
   63    62    65    69   0.00000  1.0 1.0
   65    67    71    78   0.00000  1.0 1.0
   65    67    71    90   0.00000  1.0 1.0
   65    67    72    73   0.15000  1.0 3.0
   65    67    72    74   0.15000  1.0 3.0
   65    67    72    75   0.15000  1.0 3.0
   65    69    76    77   3.04450 -1.0 2.0
   65    69    76    80   1.15000  1.0 1.0
   65    69    76    80   3.04450 -1.0 2.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    71   0.23100  1.0 3.0
   66    65    67    72   0.15000  1.0 3.0
   66    65    69    70   0.00000  1.0 1.0
   66    65    69    76   0.00000  1.0 1.0
   67    65    69    70   0.00000  1.0 1.0
   67    65    69    76   0.25950  1.0 1.0
   67    65    69    76   0.43850 -1.0 2.0
   67    65    69    76   2.61650  1.0 3.0
   67    71    78    79   3.62500 -1.0 2.0
   67    71    78    84   3.62500 -1.0 2.0
   67    71    90    88   3.62500 -1.0 2.0
   67    71    90    91   3.62500 -1.0 2.0
   68    67    71    78   0.00000  1.0 1.0
   68    67    71    90   0.00000  1.0 1.0
   68    67    72    73   0.15000  1.0 3.0
   68    67    72    74   0.15000  1.0 3.0
   68    67    72    75   0.15000  1.0 3.0
   71    67    72    73   0.43200  1.0 3.0
   71    67    72    74   0.43200  1.0 3.0
   71    67    72    75   0.43200  1.0 3.0
   71    78    84    85   3.62500 -1.0 2.0
   71    78    84    86   3.62500 -1.0 2.0
   78    71    90    88   3.62500 -1.0 2.0
   78    71    90    91   3.62500 -1.0 2.0
   78    84    86    87   3.62500 -1.0 2.0
   78    84   -86    88   3.62500 -1.0 2.0
   79    78    84    85   3.62500 -1.0 2.0
   79    78    84    86   3.62500 -1.0 2.0
   84    86    88    89   3.62500 -1.0 2.0
   84    86    88    90   3.62500 -1.0 2.0
   85    84    86    87   3.62500 -1.0 2.0
   85    84    86    88   3.62500 -1.0 2.0
   86    88   -90    71   3.62500 -1.0 2.0
   86    88    90    91   3.62500 -1.0 2.0
   87    86    88    89   3.62500 -1.0 2.0
   87    86    88    90   3.62500 -1.0 2.0
   89    88    90    71   3.62500 -1.0 2.0
   89    88    90    91   3.62500 -1.0 2.0
   90    71    78    79   3.62500 -1.0 2.0
   90    71   -78    84   3.62500 -1.0 2.0
   72    67    71    78   0.04150 -1.0 2.0
   72    67    71    90   0.04150 -1.0 2.0
   69    65    67    68   0.23200  1.0 3.0
   69    65    67    71   0.42250  1.0 1.0
   69    65    67    71  -0.48100 -1.0 2.0
   69    65    67    71   0.35650  1.0 3.0
   69    65    67    72   0.42250  1.0 1.0
   69    65    67    72  -0.48100 -1.0 2.0
   69    65    67    72   0.35650  1.0 3.0
   69    76    80    81   0.00000  1.0 1.0
   69    76    80    82   0.00000  1.0 1.0
   69    76    80    83   0.00000  1.0 1.0
   70    69    76    77   2.45000 -1.0 2.0
   70    69    76    80   2.45000 -1.0 2.0
   77    76    80    81   0.00000  1.0 1.0
   77    76    80    82   0.00000  1.0 1.0
   77    76    80    83   0.00000  1.0 1.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42  -0.28300  1.0 1.0
   40    33    38    42   0.26700 -1.0 2.0
   40    33    38    42  -0.63300  1.0 3.0
   41    40    44    45   7.00000 -1.0 2.0
   41    40    44    46   7.00000 -1.0 2.0
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
   36    30    35    37  10.50000 -1.0 2.0
   33    39    38    42  15.00000 -1.0 2.0
   47    43    42    38  15.00000 -1.0 2.0
   42    48    47    49  15.00000 -1.0 2.0
   51    50    49    47  15.00000 -1.0 2.0
   54    65    62    63  10.50000 -1.0 2.0
   78    90    71    67   4.00000 -1.0 2.0
   84    79    78    71   1.10000 -1.0 2.0
   86    85    84    78   1.10000 -1.0 2.0
   88    87    86    84   1.10000 -1.0 2.0
   90    89    88    86   1.10000 -1.0 2.0
   88    91    90    71   1.10000 -1.0 2.0
   70    76    69    65   1.00000 -1.0 2.0
   69    80    76    77  10.50000 -1.0 2.0
   33    41    40    44  15.00000 -1.0 2.0
   45    46    44    40  15.00000 -1.0 2.0
END
