* LIGAND DATABASE FILE (OPLS2005)
*
001      81    84    157    246     457
    1     0 S   NP   _N1_     1    28.91740    94.95732   -19.58883
    2     1 S   H    _HN1     2     1.02954    94.79993    30.37556
    3     1 S   H    _H1_     3     1.02840    36.32272   142.98117
    4     1 S   H    _H2_     4     1.02785    80.11901   -77.36034
    5     1 S   CT   _CA1     5     1.50093   145.20430   167.77356
    6     5 S   HC   _HA1     6     1.09577   105.26849    43.90009
    7     5 S   CO3  _C1_     7     1.53769   112.24812   -76.30670
    8     7 S   O2Z  _O11     8     1.26356   115.11071   -48.49002
    9     7 S   O2Z  _O12     9     1.26222   114.91295   130.73409
   10     5 S   CT   _CB1    10     1.53058   107.41073   161.69275
   11    10 S   HC   HB11    11     1.09823   109.38370   -51.48338
   12    10 S   HC   HB12    12     1.09781   110.39783    64.96695
   13    10 S   CT   _CG1    13     1.52992   112.65993  -172.58773
   14    13 S   HC   HG11    14     1.09569   110.46300   -60.11936
   15    13 S   HC   HG12    15     1.09633   110.09146    58.97839
   16    13 S   C    _CD1    16     1.51803   112.12718   179.12018
   17    16 S   O    _OE1    17     1.22734   123.16988   -10.83745
   18    16 S   N    _N2_    18     1.38580   111.67703   169.99757
   19    18 S   H    _HN2    19     1.01575   119.01563     0.68300
   20    18 S   CT1  _CA2    20     1.46235   123.46462  -178.20158
   21    20 S   HC   _HA2    21     1.09730   109.38413   -12.87655
   22    20 S   C    _C2_    22     1.53412   108.27455  -128.56322
   23    22 S   O    _O2_    23     1.23011   122.31561  -145.76907
   24    20 S   CT   _CB2    32     1.53391   111.26841   109.21874
   25    24 S   HC   HB21    33     1.09543   109.84360    55.93814
   26    24 S   HC   HB22    34     1.09517   110.65589   174.15306
   27    22 S   N    _N3_    24     1.38541   113.33853    41.61915
   28    27 S   H    _HN3    25     1.01528   118.86960    -0.63858
   29    24 S   S    _SG2    35     1.82849   111.61687   -66.85535
   30    27 S   CT   _CA3    26     1.45441   123.45813   175.17456
   31    30 S   HC   HA31    27     1.09523   109.24452    24.37529
   32    30 S   HC   HA32    28     1.09496   107.12461   141.36728
   33    29 S   CT   _C10    36     1.84258    99.98930   141.53051
   34    33 S   HC   _H4_    37     1.09697   106.09472    41.78535
   35    30 S   CO3  _C3_    29     1.52917   113.09027   -99.11342
   36    35 S   O2Z  _O31    30     1.26404   115.38762   -45.32589
   37    35 S   O2Z  _O32    31     1.26353   114.99780   135.61281
   38    33 S   CT   _C11    38     1.53760   109.38980   -76.19722
   39    38 S   HC   _H9_    39     1.09735   113.80382    30.42384
   40    38 S   HC   _H10    40     1.09836   108.26823   145.73604
   41    33 S   CT   _C8_    58     1.56524   118.33539   165.64572
   42    38 S   CT   _C12    41     1.55206   107.82535   -94.75896
   43    41 S   CO4  _C7_    59     1.54302   108.75908  -157.90910
   44    43 S   O    _O34    60     1.22332   126.57382   -36.95526
   45    42 S   CM   _C19    42     1.52270   108.38612  -140.96864
   46    42 S   NT   _N4_    56     1.47720   107.96522    97.29228
   47    46 S   H    _H15    57     1.01932   111.91180   102.04734
   48    43 S   CM   _C6_    61     1.46961   112.23724   145.72035
   49    48 S   HC   _H8_    62     1.07494   124.43387   166.83919
   50    45 S   CM   _C18    43     1.34660   124.05986   108.68738
   51    48 S   CM   _C5_    63     1.33870   105.52122   -10.73587
   52    45 S   OS   _O37    77     1.39000   113.17737   -63.93714
   53    50 S   CO4  _C17    44     1.48515   119.53968    10.50746
   54    53 S   O    _O36    45     1.22990   120.85059  -168.55721
   55    41 S   CT   _C9_    64     1.58057   120.16483   -44.32997
   56    55 S   OM   _O35    65     1.32362   112.01169   -24.86417
   57    55 S   HC   _H3_    66     1.09632   108.66653   110.19473
   58    51 S   OS   _O33    67     1.37526   128.05756   175.53516
   59    50 S   OS   _O38    72     1.38057   123.14618  -172.10589
   60    52 S   CT   _C20    78     1.42677   113.10514  -122.69908
   61    60 S   HC   _H18    79     1.09367   107.74702   160.61064
   62    60 S   HC   _H19    80     1.09537   111.83459    41.81685
   63    60 S   HC   _H20    81     1.09339   110.89958   -81.87829
   64    53 S   CT   _C16    46     1.50499   117.66222    16.74217
   65    64 S   HC   _H16    47     1.09861   104.70430    79.72233
   66    64 S   HC   _H17    48     1.09416   109.33653  -167.74903
   67    58 S   CT   _C4_    68     1.42244   116.20897     0.44719
   68    67 S   HC   _H5_    69     1.09405   107.92329  -180.00000
   69    67 S   HC   _H6_    70     1.09504   111.00398    61.90694
   70    67 S   HC   _H7_    71     1.09508   110.99302   -61.90250
   71    59 S   CT   _C21    73     1.42678   110.29541    91.70704
   72    71 S   HC   _H21    74     1.09392   107.89612   179.62361
   73    71 S   HC   _H22    75     1.09516   111.33175    61.12635
   74    71 S   HC   _H23    76     1.09549   111.04383   -62.07501
   75    42 S   CT   _C13    49     1.56788   105.86259   -15.11463
   76    75 S   CT   _C14    50     1.55487   102.96257   111.00049
   77    76 S   HC   _H11    51     1.09174   112.94327   -92.42470
   78    76 S   HC   _H12    52     1.09625   113.00047   147.17559
   79    76 S   CT   _C15    53     1.51271   103.99387    26.39509
   80    79 S   HC   _H13    54     1.09542   111.69413    78.27307
   81    79 S   HC   _H14    55     1.09346   111.90560  -159.94304
  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
  18   8   2   1   1  15   6   5  21  20  11   5  16  11   5   8
   3  13   9   7   8   5   7   3   2   4   5   3   2   1   1   7
   3   2   3   2   1   1   3   2   1   1   6   5   4   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    41    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    42    75    41    43    55  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    42    45    64    75    76    46    41    43    44    48    51    55    56    57  
   38    39    40    42    75    41    43    55  
   36    37  
   37  
    0  
   39    40    42    45    50    64    75    76    79    46    47    41    43    55    52  
   40    42    45    75    46    41  
   42    45    75    46    41  
   43    44    48    49    51    55    56    57    58    42    45    46    53    64    65    66    75    76    77    78    79  
   45    50    53    64    65    66    75    76    77    78    79    80    81    46    47    43    55    59    52    60  
   44    48    49    51    55    56    57    58    64    75    76  
   48    49    51    55    75  
   50    53    54    64    75    76    79    46    47    59    71    52    60    61    62    63  
   47    52    50    64    75    76    77    78    79    80    81  
   75    76    79    80    81  
   49    51    55    56    57    58    67    75  
   51    55    58  
   53    54    64    65    66    75    59    71    72    73    74    52    60  
   55    56    57    58    67    68    69    70    75  
   60    61    62    63    53    59    75  
   54    64    65    66    75    76    59    71  
   64    65    66    75    59  
   56    57    58    67    64    75    76  
   57    58    75  
   58    75  
   67    68    69    70  
   71    72    73    74    64  
   61    62    63  
   62    63  
   63  
    0  
   65    66    75    76    77    78    79  
   66    75    76  
   75    76  
   68    69    70  
   69    70  
   70  
    0  
   72    73    74  
   73    74  
   74  
    0  
   76    77    78    79    80    81  
   77    78    79    80    81  
   78    79    80    81  
   79    80    81  
   80    81  
   81  
    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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   40   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   41   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   42   3.5000   0.0660   0.200000   1.9750   1.7500   0.005000000  -0.741685710
   43   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   45   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   46   3.3000   0.1700  -0.780000   1.8650   1.6500   0.051222218  -2.220205820
   47   0.5000   0.0300   0.380000   0.9960   0.8600   0.030040813  -0.651083722
   48   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   49   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   51   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   52   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   53   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   54   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   55   4.2000   0.3000  -0.080000   1.9750   1.7500   0.005000000  -0.741685710
   56   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   57   2.5000   0.0500   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   59   2.8500   0.1400  -0.285000   1.5900   1.4000   0.020110767  -0.896042159
   60   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   61   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   62   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   63   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   64   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   65   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   66   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   67   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   70   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   71   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   73   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   74   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   75   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   76   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   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   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   80   2.5000   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   81   2.5000   0.0150   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    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   268.000  1.529
   33    41   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    42   268.000  1.529
   42    45   317.000  1.510
   42    75   268.000  1.529
   42    46   382.000  1.448
   45    50   549.000  1.340
   45    52   440.000  1.360
   50    53   320.000  1.462
   50    59   440.000  1.360
   53    54   570.000  1.229
   53    64   317.000  1.522
   64    65   340.000  1.090
   64    66   340.000  1.090
   64    75   268.000  1.529
   75    76   268.000  1.529
   75    41   268.000  1.529
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   268.000  1.529
   79    80   340.000  1.090
   79    81   340.000  1.090
   79    46   382.000  1.448
   46    47   434.000  1.010
   41    43   317.000  1.522
   41    55   268.000  1.529
   43    44   570.000  1.229
   43    48   320.000  1.462
   48    49   340.000  1.080
   48    51   549.000  1.340
   51    55   317.000  1.510
   51    58   440.000  1.360
   55    56   570.000  1.307
   55    57   340.000  1.090
   58    67   320.000  1.410
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   340.000  1.090
   59    71   320.000  1.410
   71    72   340.000  1.090
   71    73   340.000  1.090
   71    74   340.000  1.090
   52    60   320.000  1.410
   60    61   340.000  1.090
   60    62   340.000  1.090
   60    63   340.000  1.090
THET
    1     5     6    35.00000  109.50000
    1     5     7    80.00000  109.26000
    1     5    10    80.00000  111.20000
    3     1     2    35.00000  109.50000
    4     1     2    35.00000  109.50000
    4     1     3    35.00000  109.50000
    5     1     2    35.00000  109.50000
    5     1     3    35.00000  109.50000
    5     1     4    35.00000  109.50000
    5     7     8    70.00000  117.00000
    5     7     9    70.00000  117.00000
    5    10    11    37.50000  110.70000
    5    10    12    37.50000  110.70000
    5    10    13    58.35000  112.70000
    7     5     6    35.00000  109.50000
    9     7     8    80.00000  126.00000
   10     5     6    37.50000  110.70000
   10     5     7    70.00000  109.69300
   10    13    14    37.50000  110.70000
   10    13    15    37.50000  110.70000
   10    13    16    63.00000  111.10000
   12    10    11    33.00000  107.80000
   13    10    11    37.50000  110.70000
   13    10    12    37.50000  110.70000
   13    16    17    80.00000  120.40000
   13    16    18    70.00000  116.60000
   15    13    14    33.00000  107.80000
   16    13    14    35.00000  109.50000
   16    13    15    35.00000  109.50000
   16    18    19    35.00000  119.80000
   16    18    20    50.00000  121.90000
   18    16    17    80.00000  122.90000
   18    20    21    35.00000  109.50000
   18    20    22    63.00000  110.10000
   18    20    24    80.00000  109.70000
   20    18    19    38.00000  118.40000
   20    22    23    80.00000  120.40000
   20    22    27    70.00000  116.60000
   20    24    25    37.50000  110.70000
   20    24    26    37.50000  110.70000
   20    24    29    75.00000  108.68000
   22    20    21    35.00000  109.50000
   22    27    28    35.00000  119.80000
   22    27    30    50.00000  121.90000
   27    22    23    80.00000  122.90000
   27    30    31    35.00000  109.50000
   27    30    32    35.00000  109.50000
   27    30    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    35.00000  109.50000
   29    33    38    75.00000  111.63000
   29    33    41    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    42    58.35000  112.70000
   33    41    75    58.35000  112.70000
   33    41    43    63.00000  111.10000
   33    41    55    58.35000  112.70000
   38    33    34    37.50000  110.70000
   38    42    45    70.00000  112.02700
   38    42    75    58.35000  112.70000
   38    42    46    56.20000  109.47000
   40    38    39    33.00000  107.80000
   42    38    39    37.50000  110.70000
   42    38    40    37.50000  110.70000
   42    45    50    70.00000  124.00000
   42    45    52    85.00000  112.85300
   42    75    64    58.35000  112.70000
   42    75    76    58.35000  112.70000
   42    75    41    58.35000  112.70000
   42    46    79    51.80000  107.20000
   42    46    47    35.00000  109.50000
   45    50    53    65.00000  118.96000
   45    50    59    80.00000  120.01400
   45    52    60    90.00000  111.18400
   50    53    54    80.00000  123.72100
   50    53    64    65.00000  118.62400
   50    59    71    90.00000  111.18400
   53    64    65    35.00000  109.50000
   53    64    66    35.00000  109.50000
   53    64    75    63.00000  111.10000
   64    53    54    80.00000  120.40000
   64    75    76    58.35000  112.70000
   64    75    41    58.35000  112.70000
   66    64    65    33.00000  107.80000
   75    42    45    70.00000  112.02700
   75    64    65    37.50000  110.70000
   75    64    66    37.50000  110.70000
   75    76    77    37.50000  110.70000
   75    76    78    37.50000  110.70000
   75    76    79    58.35000  112.70000
   75    41    43    63.00000  111.10000
   75    41    55    58.35000  112.70000
   76    79    80    37.50000  110.70000
   76    79    81    37.50000  110.70000
   76    79    46    56.20000  109.47000
   78    76    77    33.00000  107.80000
   79    76    77    37.50000  110.70000
   79    76    78    37.50000  110.70000
   79    46    47    35.00000  109.50000
   81    79    80    33.00000  107.80000
   46    42    45    75.00000  110.70900
   46    42    75    56.20000  109.47000
   46    79    80    35.00000  109.50000
   46    79    81    35.00000  109.50000
   41    33    34    37.50000  110.70000
   41    33    38    58.35000  112.70000
   41    75    76    58.35000  112.70000
   41    43    44    80.00000  120.40000
   41    43    48    65.00000  118.62400
   41    55    51    70.00000  112.02700
   41    55    56    50.00000  109.50000
   41    55    57    37.50000  110.70000
   43    48    49    40.00000  117.72500
   43    48    51    65.00000  118.96000
   48    43    44    80.00000  123.72100
   48    51    55    70.00000  124.00000
   48    51    58    80.00000  120.01400
   51    48    49    35.00000  120.00000
   51    55    56    85.00000  110.90400
   51    55    57    35.00000  109.50000
   51    58    67    90.00000  111.18400
   55    41    43    63.00000  111.10000
   57    55    56    45.00000  125.66300
   58    51    55    85.00000  112.85300
   58    67    68    35.00000  109.50000
   58    67    69    35.00000  109.50000
   58    67    70    35.00000  109.50000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
   59    50    53    85.00000  116.28000
   59    71    72    35.00000  109.50000
   59    71    73    35.00000  109.50000
   59    71    74    35.00000  109.50000
   73    71    72    33.00000  107.80000
   74    71    72    33.00000  107.80000
   74    71    73    33.00000  107.80000
   52    45    50    80.00000  120.01400
   52    60    61    35.00000  109.50000
   52    60    62    35.00000  109.50000
   52    60    63    35.00000  109.50000
   62    60    61    33.00000  107.80000
   63    60    61    33.00000  107.80000
   63    60    62    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38   0.01700  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   0.01700  1.0 1.0
   24    29    33    41  -0.23550 -1.0 2.0
   24    29    33    41   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    40   0.15000  1.0 3.0
   29    33    38    42   0.44750  1.0 1.0
   29    33    38    42  -0.17800 -1.0 2.0
   29    33    38    42   0.20200  1.0 3.0
   29    33    41    75   0.44750  1.0 1.0
   29    33    41    75  -0.17800 -1.0 2.0
   29    33    41    75   0.20200  1.0 3.0
   29    33    41    43   0.56750  1.0 1.0
   29    33    41    43  -0.07550 -1.0 2.0
   29    33    41    43   0.20000  1.0 3.0
   29    33    41    55   0.44750  1.0 1.0
   29    33    41    55  -0.17800 -1.0 2.0
   29    33    41    55   0.20200  1.0 3.0
   33    38    42    45   0.34400  1.0 1.0
   33    38    42    45   0.09450 -1.0 2.0
   33    38    42    45   0.11100  1.0 3.0
   33    38   -42    75   0.56750  1.0 1.0
   33    38   -42    75  -0.07550 -1.0 2.0
   33    38   -42    75   0.20000  1.0 3.0
   33    38    42    46   1.53400  1.0 1.0
   33    38    42    46  -0.09950 -1.0 2.0
   33    38    42    46   0.05700  1.0 3.0
   33    41    43    44   0.30150 -1.0 2.0
   33    41    43    48   0.65300  1.0 1.0
   33    41    43    48  -0.03850 -1.0 2.0
   33    41    43    48   0.33900  1.0 3.0
   33    41    55    51   0.34400  1.0 1.0
   33    41    55    51   0.09450 -1.0 2.0
   33    41    55    51   0.11100  1.0 3.0
   33    41    55    56   0.62750  1.0 1.0
   33    41    55    56  -0.30950 -1.0 2.0
   33    41    55    56   0.27300  1.0 3.0
   33    41    55    57   0.15000  1.0 3.0
   34    33    38    39   0.15000  1.0 3.0
   34    33    38    40   0.15000  1.0 3.0
   34    33    38    42   0.15000  1.0 3.0
   34    33    41    75   0.15000  1.0 3.0
   34    33    41    43  -0.11250  1.0 3.0
   34    33    41    55   0.15000  1.0 3.0
   38    33   -41    75   0.56750  1.0 1.0
   38    33   -41    75  -0.07550 -1.0 2.0
   38    33   -41    75   0.20000  1.0 3.0
   38    33    41    43  -0.95700  1.0 1.0
   38    33    41    43  -0.18200 -1.0 2.0
   38    33    41    43   0.29450  1.0 3.0
   38    33    41    55   0.56750  1.0 1.0
   38    33    41    55  -0.07550 -1.0 2.0
   38    33    41    55   0.20000  1.0 3.0
   38    42    45    50   0.09850  1.0 1.0
   38    42    45    50   0.15250 -1.0 2.0
   38    42    45    50  -0.50650  1.0 3.0
   38    42    45    52   0.09700  1.0 1.0
   38    42    45    52   0.15600 -1.0 2.0
   38    42    45    52  -0.50800  1.0 3.0
   38    42    75    64   0.56750  1.0 1.0
   38    42    75    64  -0.07550 -1.0 2.0
   38    42    75    64   0.20000  1.0 3.0
   38    42    75    76   0.56750  1.0 1.0
   38    42    75    76  -0.07550 -1.0 2.0
   38    42    75    76   0.20000  1.0 3.0
   38    42   -75    41   0.56750  1.0 1.0
   38    42   -75    41  -0.07550 -1.0 2.0
   38    42   -75    41   0.20000  1.0 3.0
   38    42    46    79   0.23450  1.0 1.0
   38    42    46    79   0.02050 -1.0 2.0
   38    42    46    79   0.25250  1.0 3.0
   38    42    46    47  -0.15950  1.0 1.0
   38    42    46    47   0.34650 -1.0 2.0
   38    42    46    47   0.05750  1.0 3.0
   39    38    42    45   0.15000  1.0 3.0
   39    38    42    75   0.15000  1.0 3.0
   39    38    42    46   0.15000  1.0 3.0
   40    38    42    45   0.15000  1.0 3.0
   40    38    42    75   0.15000  1.0 3.0
   40    38    42    46   0.15000  1.0 3.0
   42    45    50    53   7.00000 -1.0 2.0
   42    45    50    59   7.00000 -1.0 2.0
   42    45    52    60   2.00000 -1.0 2.0
   42    75    76    77   0.15000  1.0 3.0
   42    75    76    78   0.15000  1.0 3.0
   42    75   -76    79   0.56750  1.0 1.0
   42    75   -76    79  -0.07550 -1.0 2.0
   42    75   -76    79   0.20000  1.0 3.0
   42    75   -41    33   0.56750  1.0 1.0
   42    75   -41    33  -0.07550 -1.0 2.0
   42    75   -41    33   0.20000  1.0 3.0
   42    75    41    43  -0.95700  1.0 1.0
   42    75    41    43  -0.18200 -1.0 2.0
   42    75    41    43   0.29450  1.0 3.0
   42    75    41    55   0.56750  1.0 1.0
   42    75    41    55  -0.07550 -1.0 2.0
   42    75    41    55   0.20000  1.0 3.0
   45    42    75    64   0.34400  1.0 1.0
   45    42    75    64   0.09450 -1.0 2.0
   45    42    75    64   0.11100  1.0 3.0
   45    42    75    76   0.34400  1.0 1.0
   45    42    75    76   0.09450 -1.0 2.0
   45    42    75    76   0.11100  1.0 3.0
   45    42    75    41   0.34400  1.0 1.0
   45    42    75    41   0.09450 -1.0 2.0
   45    42    75    41   0.11100  1.0 3.0
   45    42    46    79  -0.60800  1.0 1.0
   45    42    46    79   1.10050 -1.0 2.0
   45    42    46    79   0.47000  1.0 3.0
   45    42    46    47   0.12450  1.0 1.0
   45    42    46    47  -0.40750 -1.0 2.0
   45    42    46    47   0.30300  1.0 3.0
   45    50    53    54   1.00000 -1.0 2.0
   45    50   -53    64  -0.33500  1.0 1.0
   45    50   -53    64   1.06600 -1.0 2.0
   45    50   -53    64  -0.14000  1.0 3.0
   45    50    59    71  -2.26850  1.0 1.0
   45    50    59    71   3.39050 -1.0 2.0
   45    52    60    61   0.08050  1.0 3.0
   45    52    60    62   0.08050  1.0 3.0
   45    52    60    63   0.08050  1.0 3.0
   50    45    52    60  -2.26850  1.0 1.0
   50    45    52    60   3.39050 -1.0 2.0
   50    53    64    65   0.00000  1.0 1.0
   50    53    64    66   0.00000  1.0 1.0
   50    53    64    75   0.65300  1.0 1.0
   50    53    64    75  -0.03850 -1.0 2.0
   50    53    64    75   0.33900  1.0 3.0
   50    59    71    72   0.08050  1.0 3.0
   50    59    71    73   0.08050  1.0 3.0
   50    59    71    74   0.08050  1.0 3.0
   53    50    59    71   0.15100 -1.0 2.0
   53    64   -75    42  -0.95700  1.0 1.0
   53    64   -75    42  -0.18200 -1.0 2.0
   53    64   -75    42   0.29450  1.0 3.0
   53    64    75    76  -0.95700  1.0 1.0
   53    64    75    76  -0.18200 -1.0 2.0
   53    64    75    76   0.29450  1.0 3.0
   53    64    75    41  -0.95700  1.0 1.0
   53    64    75    41  -0.18200 -1.0 2.0
   53    64    75    41   0.29450  1.0 3.0
   54    53    64    65   0.00000  1.0 1.0
   54    53    64    66   0.00000  1.0 1.0
   54    53    64    75   0.30150 -1.0 2.0
   64    75    76    77   0.15000  1.0 3.0
   64    75    76    78   0.15000  1.0 3.0
   64    75    76    79   0.56750  1.0 1.0
   64    75    76    79  -0.07550 -1.0 2.0
   64    75    76    79   0.20000  1.0 3.0
   64    75    41    33   0.56750  1.0 1.0
   64    75    41    33  -0.07550 -1.0 2.0
   64    75    41    33   0.20000  1.0 3.0
   64    75    41    43  -0.95700  1.0 1.0
   64    75    41    43  -0.18200 -1.0 2.0
   64    75    41    43   0.29450  1.0 3.0
   64    75    41    55   0.56750  1.0 1.0
   64    75    41    55  -0.07550 -1.0 2.0
   64    75    41    55   0.20000  1.0 3.0
   65    64    75    42   0.15000  1.0 3.0
   65    64    75    76   0.15000  1.0 3.0
   65    64    75    41   0.15000  1.0 3.0
   66    64    75    42   0.15000  1.0 3.0
   66    64    75    76   0.15000  1.0 3.0
   66    64    75    41   0.15000  1.0 3.0
   75    42   -45    50   0.09850  1.0 1.0
   75    42   -45    50   0.15250 -1.0 2.0
   75    42   -45    50  -0.50650  1.0 3.0
   75    42    45    52   0.09700  1.0 1.0
   75    42    45    52   0.15600 -1.0 2.0
   75    42    45    52  -0.50800  1.0 3.0
   75    42   -46    79   0.23450  1.0 1.0
   75    42   -46    79   0.02050 -1.0 2.0
   75    42   -46    79   0.25250  1.0 3.0
   75    42    46    47  -0.15950  1.0 1.0
   75    42    46    47   0.34650 -1.0 2.0
   75    42    46    47   0.05750  1.0 3.0
   75    76    79    80   0.15000  1.0 3.0
   75    76    79    81   0.15000  1.0 3.0
   75    76   -79    46   1.53400  1.0 1.0
   75    76   -79    46  -0.09950 -1.0 2.0
   75    76   -79    46   0.05700  1.0 3.0
   75    41    43    44   0.30150 -1.0 2.0
   75    41    43    48   0.65300  1.0 1.0
   75    41    43    48  -0.03850 -1.0 2.0
   75    41    43    48   0.33900  1.0 3.0
   75    41    55    51   0.34400  1.0 1.0
   75    41    55    51   0.09450 -1.0 2.0
   75    41    55    51   0.11100  1.0 3.0
   75    41    55    56   0.62750  1.0 1.0
   75    41    55    56  -0.30950 -1.0 2.0
   75    41    55    56   0.27300  1.0 3.0
   75    41    55    57   0.15000  1.0 3.0
   76    75    41    33   0.56750  1.0 1.0
   76    75    41    33  -0.07550 -1.0 2.0
   76    75    41    33   0.20000  1.0 3.0
   76    75    41    43  -0.95700  1.0 1.0
   76    75    41    43  -0.18200 -1.0 2.0
   76    75    41    43   0.29450  1.0 3.0
   76    75    41    55   0.56750  1.0 1.0
   76    75    41    55  -0.07550 -1.0 2.0
   76    75    41    55   0.20000  1.0 3.0
   76    79   -46    42   0.23450  1.0 1.0
   76    79   -46    42   0.02050 -1.0 2.0
   76    79   -46    42   0.25250  1.0 3.0
   76    79    46    47  -0.15950  1.0 1.0
   76    79    46    47   0.34650 -1.0 2.0
   76    79    46    47   0.05750  1.0 3.0
   77    76    79    80   0.15000  1.0 3.0
   77    76    79    81   0.15000  1.0 3.0
   77    76    79    46   0.15000  1.0 3.0
   78    76    79    80   0.15000  1.0 3.0
   78    76    79    81   0.15000  1.0 3.0
   78    76    79    46   0.15000  1.0 3.0
   80    79    46    42   0.28000  1.0 3.0
   80    79    46    47   0.20000  1.0 3.0
   81    79    46    42   0.28000  1.0 3.0
   81    79    46    47   0.20000  1.0 3.0
   46    42    45    50   0.90200  1.0 1.0
   46    42    45    50   0.57900 -1.0 2.0
   46    42    45    50  -0.62100  1.0 3.0
   46    42    45    52   0.09700  1.0 1.0
   46    42    45    52   0.15600 -1.0 2.0
   46    42    45    52  -0.50800  1.0 3.0
   46    42    75    64   1.53400  1.0 1.0
   46    42    75    64  -0.09950 -1.0 2.0
   46    42    75    64   0.05700  1.0 3.0
   46    42   -75    76   1.53400  1.0 1.0
   46    42   -75    76  -0.09950 -1.0 2.0
   46    42   -75    76   0.05700  1.0 3.0
   46    42    75    41   1.53400  1.0 1.0
   46    42    75    41  -0.09950 -1.0 2.0
   46    42    75    41   0.05700  1.0 3.0
   41    33    38    39   0.15000  1.0 3.0
   41    33    38    40   0.15000  1.0 3.0
   41    33   -38    42   0.56750  1.0 1.0
   41    33   -38    42  -0.07550 -1.0 2.0
   41    33   -38    42   0.20000  1.0 3.0
   41    75    76    77   0.15000  1.0 3.0
   41    75    76    78   0.15000  1.0 3.0
   41    75    76    79   0.56750  1.0 1.0
   41    75    76    79  -0.07550 -1.0 2.0
   41    75    76    79   0.20000  1.0 3.0
   41    43    48    49   0.04550  1.0 1.0
   41    43    48    49   0.83000 -1.0 2.0
   41    43    48    49  -0.04000  1.0 3.0
   41    43   -48    51  -0.33500  1.0 1.0
   41    43   -48    51   1.06600 -1.0 2.0
   41    43   -48    51  -0.14000  1.0 3.0
   43    41   -55    51  -0.98800  1.0 1.0
   43    41   -55    51   0.48800 -1.0 2.0
   43    41   -55    51   0.76800  1.0 3.0
   43    41    55    56  -0.09450  1.0 1.0
   43    41    55    56  -1.12950 -1.0 2.0
   43    41    55    56   0.54000  1.0 3.0
   43    41    55    57  -0.11250  1.0 3.0
   43    48   -51    55   7.00000 -1.0 2.0
   43    48    51    58   7.00000 -1.0 2.0
   44    43    48    49   0.00000  1.0 1.0
   44    43    48    51   1.00000 -1.0 2.0
   48    51   -55    41   0.09850  1.0 1.0
   48    51   -55    41   0.15250 -1.0 2.0
   48    51   -55    41  -0.50650  1.0 3.0
   48    51    55    56   0.39000  1.0 1.0
   48    51    55    56  -0.05800 -1.0 2.0
   48    51    55    56  -0.55150  1.0 3.0
   48    51    55    57   0.00000  1.0 1.0
   48    51    58    67  -2.26850  1.0 1.0
   48    51    58    67   3.39050 -1.0 2.0
   49    48    51    55   7.00000 -1.0 2.0
   49    48    51    58   7.00000 -1.0 2.0
   51    58    67    68   0.08050  1.0 3.0
   51    58    67    69   0.08050  1.0 3.0
   51    58    67    70   0.08050  1.0 3.0
   55    41    43    44   0.30150 -1.0 2.0
   55    41   -43    48   0.65300  1.0 1.0
   55    41   -43    48  -0.03850 -1.0 2.0
   55    41   -43    48   0.33900  1.0 3.0
   55    51    58    67   2.00000 -1.0 2.0
   58    51    55    41   0.09700  1.0 1.0
   58    51    55    41   0.15600 -1.0 2.0
   58    51    55    41  -0.50800  1.0 3.0
   58    51    55    56   0.09700  1.0 1.0
   58    51    55    56   0.15600 -1.0 2.0
   58    51    55    56  -0.50800  1.0 3.0
   58    51    55    57   0.00000  1.0 1.0
   59    50    53    54  -0.11900  1.0 1.0
   59    50    53    54   0.76850 -1.0 2.0
   59    50    53    54   0.14100  1.0 3.0
   59    50    53    64   0.32450 -1.0 2.0
   59    50    53    64   0.17400  1.0 3.0
   52    45    50    53   7.00000 -1.0 2.0
   52    45    50    59   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
   42    52    45    50   1.10000 -1.0 2.0
   53    59    50    45   1.10000 -1.0 2.0
   50    64    53    54  10.50000 -1.0 2.0
   41    48    43    44  10.50000 -1.0 2.0
   43    49    48    51   1.10000 -1.0 2.0
   55    58    51    48   1.10000 -1.0 2.0
END
