* LIGAND DATABASE FILE (OPLS2005)
*
001      91    93    166    245     477
    1     0 S   NP   _N1_     1    29.85986    90.68318   -18.89437
    2     1 S   H    _HN1     2     1.03182   109.91162   102.45549
    3     1 S   H    _H1_     3     1.02792    10.62773    27.24744
    4     1 S   H    _H2_     4     1.02739   115.32137   -20.18802
    5     1 S   CT   _CA1     5     1.49837   100.51798  -141.10776
    6     5 S   HC   _HA1     6     1.09578   105.04807    62.83132
    7     5 S   CO3  _C1_     7     1.53806   112.74189   -57.09834
    8     7 S   O2Z  _O11     8     1.26353   115.14746   -37.67579
    9     7 S   O2Z  _O12     9     1.26263   114.91762   141.40348
   10     5 S   CT   _CB1    10     1.53057   107.46576  -179.23383
   11    10 S   HC   HB11    11     1.09785   109.51384   -48.27795
   12    10 S   HC   HB12    12     1.09811   110.55144    68.30830
   13    10 S   CT   _CG1    13     1.52851   112.36517  -169.13505
   14    13 S   HC   HG11    14     1.09563   111.10909   -68.89802
   15    13 S   HC   HG12    15     1.09630   110.76102    50.13302
   16    13 S   C    _CD1    16     1.51301   110.48189   169.38689
   17    16 S   O    _OE1    17     1.22853   121.53113   -92.77169
   18    16 S   N    _N2_    18     1.38360   113.07995    86.36739
   19    18 S   H    _HN2    19     1.01573   119.26528     1.81294
   20    18 S   CT1  _CA2    20     1.46175   123.18094   178.96580
   21    20 S   HC   _HA2    21     1.09750   109.26334     3.53081
   22    20 S   C    _C2_    22     1.53582   108.70628  -112.01182
   23    22 S   O    _O2_    23     1.23056   122.22805  -144.52935
   24    20 S   CT   _CB2    32     1.53359   111.91548   125.26853
   25    24 S   HC   HB21    33     1.09543   110.11559    58.87744
   26    24 S   HC   HB22    34     1.09517   109.48113   177.83508
   27    22 S   N    _N3_    24     1.38507   113.69286    42.89643
   28    27 S   H    _HN3    25     1.01458   119.10330    -0.01978
   29    24 S   S    _SG2    35     1.82719   111.74790   -61.92767
   30    27 S   CT   _CA3    26     1.45435   123.20177   175.51236
   31    30 S   HC   HA31    27     1.09542   108.94201    29.68976
   32    30 S   HC   HA32    28     1.09490   107.16507   146.62498
   33    29 S   CT   _C18    36     1.85093    99.99457  -162.08100
   34    33 S   HC   _H3_    37     1.09764   106.76538    52.82524
   35    30 S   CO3  _C3_    29     1.52947   113.44975   -93.60151
   36    35 S   O2Z  _O31    30     1.26379   115.57668   -40.90589
   37    35 S   O2Z  _O32    31     1.26388   114.87861   140.11996
   38    33 S   CD   _C9_    38     1.56412   108.10930   -64.91903
   39    38 S   OM   _O23    39     1.25182   116.18283   111.17335
   40    33 S   CT   _C19    79     1.55768   111.93649   171.22806
   41    40 S   HC   _H53    80     1.09882   108.77356    64.49551
   42    38 S   NI   _N20    40     1.30653   113.39161   -69.37170
   43    40 S   CT   _C15    81     1.53848   110.57868  -179.17362
   44    43 S   HC   _H45    82     1.09467   111.61867    55.38559
   45    43 S   HC   _H46    83     1.09533   110.92056   176.05752
   46    43 S   HC   _H47    84     1.09471   111.23215   -65.04180
   47    40 S   CT   _C17    85     1.54820   114.91795   -54.36643
   48    47 S   HC   _H50    86     1.09776   108.72251  -179.32623
   49    47 S   HC   _H51    87     1.09516   110.03145    65.90403
   50    42 S   SY   _S35    41     1.63096   122.45399  -179.25559
   51    50 S   OY   _O26    42     1.45137   109.55714   -74.86178
   52    50 S   OY   _O27    43     1.45119   110.11011    60.75200
   53    47 S   CT   _C14    88     1.52277   115.34382   -57.54956
   54    53 S   HC   _H42    89     1.09343   111.75465    62.62045
   55    53 S   HC   _H43    90     1.09358   111.63051   -59.15861
   56    53 S   HC   _H44    91     1.09511   109.75888  -178.29705
   57    50 S   OS   _O34    44     1.62997    96.14988   173.23523
   58    57 S   P2   _P34    45     1.63041   113.91679  -172.31221
   59    58 S   O2Z  _O24    46     1.51289   110.09352   -63.39372
   60    58 S   O2Z  _O25    47     1.51279   109.53930    71.95062
   61    58 S   OS   _O33    48     1.63601    98.38471  -176.56447
   62    61 S   CT   _C16    49     1.42646   118.96587    71.97228
   63    62 S   HC   _H48    50     1.09359   108.78338   -40.73592
   64    62 S   HC   _H49    51     1.09360   107.58663    77.72192
   65    62 S   CT   _C12    52     1.52745   108.03538  -161.96991
   66    65 S   HC   _H40    53     1.09626   109.00342   -46.04413
   67    65 S   CT   _C10    54     1.52659   115.85113  -170.99582
   68    67 S   HC   _H38    55     1.09757   109.07493   155.00266
   69    67 S   CT   _C11    56     1.51465   103.18196   -89.64541
   70    69 S   HC   _H39    57     1.09383   113.55572  -158.76649
   71    67 S   OH   _O29    77     1.41132   114.96988    32.94071
   72    71 S   HO   _H56    78     0.97290   107.66238    60.08467
   73    69 S   CO   _C13    58     1.52621   100.77658   -37.35712
   74    73 S   HC   _H41    59     1.09685   110.84470   -83.10503
   75    69 S   OH   _O30    75     1.42573   110.49417    80.18173
   76    75 S   HO   _H57    76     0.97516   107.41238    48.54469
   77    73 S   N*   _N21    60     1.44805   114.87331   154.52714
   78    65 S   OS   _O28    74     1.44644   108.54283    70.43762
   79    77 S   CRAB _C5_    61     1.36870   127.38372   -97.61225
   80    79 S   HA   _H37    62     1.08164   122.90906    -2.36496
   81    79 S   NNA  _N19    63     1.31598   111.96666   177.11955
   82    81 S   C56B _C6_    64     1.37257   105.16754    -0.33630
   83    77 S   C56A _C7_    65     1.36935   125.35903    79.13147
   84    83 S   NB   _N17    66     1.34215   127.85630     1.91928
   85    84 S   CQ   _C4_    67     1.34754   110.64817  -179.14935
   86    85 S   HA   _H36    68     1.08496   115.82307  -179.14134
   87    85 S   NB   _N18    69     1.35347   128.60645     1.31611
   88    82 S   CA   _C8_    70     1.40287   131.70401  -178.38384
   89    88 S   NND  _N22    71     1.38071   122.15625     0.59610
   90    89 S   H    _H54    72     1.01150   120.33194     1.37828
   91    89 S   H    _H55    73     1.01006   119.55334   178.95939
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   9   5   4   3
  15   7   2   1   1  10   3  13   8   5   7   3   2   1   6   5
   4   7   3   2   3   2   1   1   5   7   3   2   7  10   5   4
  12   6  11   7  11   7   4   1  11   5   3   1   9   2   6   3
   6   8   6   4   4   2   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    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    43    47  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    50    40    41    43    44    45    46    47    48    49    53  
   38    39    42    40    41    43    47  
   36    37  
   37  
    0  
   39    42    50    51    52    57    40    41    43    47  
   42    50    40  
   41    43    44    45    46    47    48    49    53    54    55    56    42  
   43    44    45    46    47    48    49    53  
   50    51    52    57    58  
   44    45    46    47    48    49    53  
   45    46    47  
   46    47  
   47  
   48    49    53    54    55    56  
   49    53    54    55    56  
   53    54    55    56  
   51    52    57    58    59    60    61  
   52    57    58  
   57    58  
   54    55    56  
   55    56  
   56  
    0  
   58    59    60    61    62  
   59    60    61    62    63    64    65  
   60    61    62  
   61    62  
   62    63    64    65    66    67    78  
   63    64    65    66    67    68    69    73    78    71  
   64    65    66    67    78  
   65    66    67    78  
   66    67    68    69    70    73    74    77    78    75    71    72  
   67    68    69    73    78    71  
   68    69    70    73    74    77    78    75    76    71    72  
   69    70    73    78    75    71    72  
   70    73    74    77    79    83    78    75    76    71    72  
   73    74    77    78    75    76    71  
   72    73    75    78  
    0  
   74    77    79    80    81    82    83    84    78    75    76  
   77    79    83    78    75  
   76    77    78  
    0  
   79    80    81    82    83    84    85    88    78  
   79    83  
   80    81    82    83    84    88  
   81    82    83  
   82    83    84    87    88    89  
   83    84    85    87    88    89    90    91  
   84    85    86    87    88    89  
   85    86    87    88  
   86    87    88    89  
   87    88  
   88    89    90    91  
   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   0.143600   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   3.7500   0.1050   0.438600   2.0020   1.7750   0.023028004  -0.852763146
   39   3.1500   0.2500  -0.685000   1.7825   1.5750   0.001000000  -0.126889456
   40   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.2800   0.1700  -0.904700   1.8540   1.6400   0.005000000   0.000000000
   43   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   3.5500   0.2500   1.425300   2.0020   1.7750   0.025682759  -1.666211680
   51   2.9600   0.1700  -0.577000   1.6780   1.4800   0.001000000  -0.126889456
   52   2.9600   0.1700  -0.577000   1.6780   1.4800   0.001000000  -0.126889456
   53   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   2.9000   0.1400  -0.468800   1.5900   1.4000   0.020110767  -0.896042159
   58   3.7400   0.2000   1.662500   2.1070   1.8700   0.005000000   0.000000000
   59   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   60   2.9800   0.2000  -0.970000   1.6890   1.4900   0.001000000  -0.126889456
   61   2.8500   0.1400  -0.610000   1.7660   1.5600   0.020110767  -0.896042159
   62   3.5000   0.0660   0.080000   1.9750   1.7500   0.005000000  -0.741685710
   63   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   64   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   65   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   66   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   67   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   3.5000   0.0660   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   70   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   71   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   72   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   73   3.5000   0.0660   0.450000   1.9750   1.7500   0.005000000  -0.741685710
   74   2.5000   0.0500   0.100000   1.4250   1.2500   0.008598240   0.268726247
   75   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   76   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   77   3.2500   0.1700  -0.500000   1.8000   1.6000   0.001000000  -0.511443539
   78   2.9000   0.1400  -0.400000   1.7660   1.5600   0.020110767  -0.896042159
   79   3.5000   0.0800   0.200000   2.0020   1.7750   0.001000000  -0.843144165
   80   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   81   3.2500   0.1700  -0.490000   1.8000   1.6000   0.001000000  -0.511443539
   82   3.5000   0.0800   0.150000   2.5000   1.7750   0.001000000  -0.843144165
   83   3.5000   0.0800   0.380000   2.5000   1.7750   0.001000000  -0.843144165
   84   3.2500   0.1700  -0.550000   1.8000   1.6000   0.001000000  -0.511443539
   85   3.5000   0.0800   0.220000   2.0020   1.7750   0.001000000  -0.843144165
   86   2.5000   0.0500   0.200000   1.3810   1.2100   0.030040813   0.268726247
   87   3.2500   0.1700  -0.530000   1.8000   1.6000   0.001000000  -0.511443539
   88   3.5000   0.0800   0.440000   2.0020   1.7750   0.001000000  -0.843144165
   89   3.2500   0.1700  -0.810000   1.8650   1.6500   0.051222218  -2.220205820
   90   0.5000   0.0300   0.370000   0.9960   0.8600   0.030040813  -0.651083722
   91   0.5000   0.0300   0.370000   0.9960   0.8600   0.030040813  -0.651083722
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   340.000  1.090
   33    38   270.000  1.508
   33    40   268.000  1.529
   38    39   795.000  1.237
   38    42   500.000  1.261
   42    50   285.000  1.656
   50    51   735.000  1.471
   50    52   735.000  1.471
   50    57   335.000  1.682
   57    58   230.000  1.697
   58    59   525.000  1.480
   58    60   525.000  1.480
   58    61   230.000  1.697
   61    62   320.000  1.410
   62    63   340.000  1.090
   62    64   340.000  1.090
   62    65   268.000  1.529
   65    66   340.000  1.090
   65    67   268.000  1.529
   65    78   320.000  1.410
   67    68   340.000  1.090
   67    69   268.000  1.529
   67    71   320.000  1.410
   69    70   340.000  1.090
   69    73   250.000  1.527
   69    75   320.000  1.410
   73    74   340.000  1.090
   73    77   275.000  1.479
   73    78   320.000  1.380
   77    79   440.000  1.371
   77    83   436.000  1.374
   79    80   367.000  1.080
   79    81   529.000  1.304
   81    82   414.000  1.391
   82    83   447.000  1.419
   82    88   469.000  1.404
   83    84   461.000  1.354
   84    85   502.000  1.324
   85    86   367.000  1.080
   85    87   502.000  1.324
   87    88   483.000  1.339
   88    89   481.000  1.340
   89    90   434.000  1.010
   89    91   434.000  1.010
   75    76   553.000  0.945
   71    72   553.000  0.945
   40    41   340.000  1.090
   40    43   268.000  1.529
   40    47   268.000  1.529
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   340.000  1.090
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    53   268.000  1.529
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   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  114.43000
   29    33    40    75.00000  111.63000
   33    38    39    75.00000  122.80800
   33    38    42    65.00000  122.10100
   33    40    41    37.50000  110.70000
   33    40    43    58.35000  112.70000
   33    40    47    58.35000  112.70000
   38    33    34    45.00000  109.49600
   38    42    50    75.00000  115.62000
   42    38    39    75.00000  134.47000
   42    50    51   110.00000  110.22500
   42    50    52   110.00000  110.22500
   42    50    57   110.00000  109.00000
   50    57    58    75.00000  113.00000
   52    50    51   115.00000  120.17200
   57    50    51   135.00000  106.70400
   57    50    52   135.00000  106.70400
   57    58    59   100.00000  108.23000
   57    58    60   100.00000  108.23000
   57    58    61    45.00000  102.60000
   58    61    62   100.00000  120.50000
   60    58    59   140.00000  119.90000
   61    58    59   100.00000  108.23000
   61    58    60   100.00000  108.23000
   61    62    63    35.00000  109.50000
   61    62    64    35.00000  109.50000
   61    62    65    50.00000  109.50000
   62    65    66    37.50000  110.70000
   62    65    67    58.35000  112.70000
   62    65    78    50.00000  109.50000
   64    62    63    33.00000  107.80000
   65    62    63    37.50000  110.70000
   65    62    64    37.50000  110.70000
   65    67    68    37.50000  110.70000
   65    67    69    58.35000  112.70000
   65    67    71    50.00000  109.50000
   65    78    73    60.00000  109.50000
   67    65    66    37.50000  110.70000
   67    69    70    37.50000  110.70000
   67    69    73    75.00000  109.43000
   67    69    75    50.00000  109.50000
   67    71    72    55.00000  108.50000
   69    67    68    37.50000  110.70000
   69    73    74    45.00000  112.01100
   69    73    77    75.00000  107.44000
   69    73    78    90.00000  108.56700
   69    75    76    55.00000  108.50000
   73    69    70    45.00000  108.72000
   73    77    79    70.00000  128.80000
   73    77    83    70.00000  125.80000
   77    73    74    55.00000  103.44000
   77    79    80    35.00000  123.05000
   77    79    81    70.00000  113.90000
   77    83    82    70.00000  106.20000
   77    83    84    70.00000  126.20000
   79    81    82    70.00000  103.80000
   81    79    80    35.00000  123.05000
   81    82    83    70.00000  110.40000
   81    82    88    70.00000  132.40000
   82    83    84    70.00000  127.70000
   82    88    87    70.00000  117.30000
   82    88    89    70.00000  123.50000
   83    77    79    70.00000  105.40000
   83    84    85    70.00000  111.00000
   84    85    86    35.00000  115.45000
   84    85    87    70.00000  129.10000
   85    87    88    70.00000  118.60000
   87    85    86    35.00000  115.45000
   87    88    89    70.00000  119.30000
   88    82    83    85.00000  116.20000
   88    89    90    35.00000  120.00000
   88    89    91    35.00000  120.00000
   91    89    90    35.00000  120.00000
   78    65    66    35.00000  109.50000
   78    65    67    50.00000  109.50000
   78    73    74    35.00000  109.50000
   78    73    77   105.00000  106.22000
   75    69    70    35.00000  109.50000
   75    69    73    90.00000  111.58700
   71    67    68    35.00000  109.50000
   71    67    69    50.00000  109.50000
   40    33    34    37.50000  110.70000
   40    33    38    70.00000  111.76100
   40    43    44    37.50000  110.70000
   40    43    45    37.50000  110.70000
   40    43    46    37.50000  110.70000
   40    47    48    37.50000  110.70000
   40    47    49    37.50000  110.70000
   40    47    53    58.35000  112.70000
   43    40    41    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    33.00000  107.80000
   47    40    41    37.50000  110.70000
   47    40    43    58.35000  112.70000
   47    53    54    37.50000  110.70000
   47    53    55    37.50000  110.70000
   47    53    56    37.50000  110.70000
   49    47    48    33.00000  107.80000
   53    47    48    37.50000  110.70000
   53    47    49    37.50000  110.70000
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    33.00000  107.80000
PHI
    1     5     7     8   0.30150 -1.0 2.0
    1     5     7     9   0.30150 -1.0 2.0
    1     5    10    11   0.19200  1.0 3.0
    1     5    10    12   0.19200  1.0 3.0
    1     5    10    13   1.36600  1.0 1.0
    1     5    10    13  -0.11450 -1.0 2.0
    1     5    10    13   0.24250  1.0 3.0
    2     1     5     6   0.13050  1.0 3.0
    2     1     5     7   0.17350  1.0 3.0
    2     1     5    10   0.17350  1.0 3.0
    3     1     5     6   0.13050  1.0 3.0
    3     1     5     7   0.17350  1.0 3.0
    3     1     5    10   0.17350  1.0 3.0
    4     1     5     6   0.13050  1.0 3.0
    4     1     5     7   0.17350  1.0 3.0
    4     1     5    10   0.17350  1.0 3.0
    5    10    13    14   0.15000  1.0 3.0
    5    10    13    15   0.15000  1.0 3.0
    5    10    13    16  -0.95700  1.0 1.0
    5    10    13    16  -0.18200 -1.0 2.0
    5    10    13    16   0.29450  1.0 3.0
    6     5     7     8   0.00000  1.0 1.0
    6     5     7     9   0.00000  1.0 1.0
    6     5    10    11   0.15000  1.0 3.0
    6     5    10    12   0.15000  1.0 3.0
    6     5    10    13   0.15000  1.0 3.0
    7     5    10    11  -0.11250  1.0 3.0
    7     5    10    12  -0.11250  1.0 3.0
    7     5    10    13  -1.63150  1.0 1.0
    7     5    10    13  -0.43550 -1.0 2.0
    7     5    10    13   0.24500  1.0 3.0
   10     5     7     8   0.41150 -1.0 2.0
   10     5     7     9   0.41150 -1.0 2.0
   10    13    16    17   0.30150 -1.0 2.0
   10    13    16    18   1.39750  1.0 1.0
   10    13    16    18  -0.07950 -1.0 2.0
   10    13    16    18  -0.18750  1.0 3.0
   11    10    13    14   0.15000  1.0 3.0
   11    10    13    15   0.15000  1.0 3.0
   11    10    13    16  -0.11250  1.0 3.0
   12    10    13    14   0.15000  1.0 3.0
   12    10    13    15   0.15000  1.0 3.0
   12    10    13    16  -0.11250  1.0 3.0
   13    16    18    19   2.45000 -1.0 2.0
   13    16    18    20   1.15000  1.0 1.0
   13    16    18    20   3.04450 -1.0 2.0
   14    13    16    17   0.00000  1.0 1.0
   14    13    16    18   0.00000  1.0 1.0
   15    13    16    17   0.00000  1.0 1.0
   15    13    16    18   0.00000  1.0 1.0
   16    18    20    21   0.00000  1.0 1.0
   16    18    20    22  -0.29800  1.0 1.0
   16    18    20    22   0.13950 -1.0 2.0
   16    18    20    22  -2.45650  1.0 3.0
   16    18    20    24   0.25950  1.0 1.0
   16    18    20    24   0.43850 -1.0 2.0
   16    18    20    24   2.61650  1.0 3.0
   17    16    18    19   2.45000 -1.0 2.0
   17    16    18    20   3.04450 -1.0 2.0
   18    20    22    23   0.00000  1.0 1.0
   18    20    22    27   0.37150  1.0 1.0
   18    20    22    27   1.25400 -1.0 2.0
   18    20    22    27  -0.40250  1.0 3.0
   18    20    24    25   0.23200  1.0 3.0
   18    20    24    26   0.23200  1.0 3.0
   18    20    24    29   0.71400  1.0 1.0
   18    20    24    29   0.04300 -1.0 2.0
   18    20    24    29   0.01450  1.0 3.0
   19    18    20    21   0.00000  1.0 1.0
   19    18    20    22   0.00000  1.0 1.0
   19    18    20    24   0.00000  1.0 1.0
   20    22    27    28   2.45000 -1.0 2.0
   20    22    27    30   1.15000  1.0 1.0
   20    22    27    30   3.04450 -1.0 2.0
   20    24    29    33   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  1.0 3.0
   21    20    22    23   0.00000  1.0 1.0
   21    20    22    27   0.00000  1.0 1.0
   21    20    24    25   0.15000  1.0 3.0
   21    20    24    26   0.15000  1.0 3.0
   21    20    24    29   0.15000  1.0 3.0
   22    20    24    25  -0.03800  1.0 3.0
   22    20    24    26  -0.03800  1.0 3.0
   22    20    24    29  -2.17200  1.0 1.0
   22    20    24    29  -0.85700 -1.0 2.0
   22    27    30    31   0.00000  1.0 1.0
   22    27    30    32   0.00000  1.0 1.0
   22    27    30    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    35    36   0.00000  1.0 1.0
   27    30    35    37   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    34   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.00000  1.0 1.0
   29    33    38    42   0.00000  1.0 1.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    43   0.44750  1.0 1.0
   29    33    40    43  -0.17800 -1.0 2.0
   29    33    40    43   0.20200  1.0 3.0
   29    33    40    47   0.44750  1.0 1.0
   29    33    40    47  -0.17800 -1.0 2.0
   29    33    40    47   0.20200  1.0 3.0
   33    38    42    50   6.00000 -1.0 2.0
   33    40    43    44   0.15000  1.0 3.0
   33    40    43    45   0.15000  1.0 3.0
   33    40    43    46   0.15000  1.0 3.0
   33    40    47    48   0.15000  1.0 3.0
   33    40    47    49   0.15000  1.0 3.0
   33    40    47    53   0.56750  1.0 1.0
   33    40    47    53  -0.07550 -1.0 2.0
   33    40    47    53   0.20000  1.0 3.0
   34    33    38    39   0.00000  1.0 1.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.15000  1.0 3.0
   34    33    40    43   0.15000  1.0 3.0
   34    33    40    47   0.15000  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    43   0.34400  1.0 1.0
   38    33    40    43   0.09450 -1.0 2.0
   38    33    40    43   0.11100  1.0 3.0
   38    33    40    47   0.34400  1.0 1.0
   38    33    40    47   0.09450 -1.0 2.0
   38    33    40    47   0.11100  1.0 3.0
   38    42    50    51   0.50000 -1.0 2.0
   38    42    50    52   0.50000 -1.0 2.0
   38    42    50    57   0.00000  1.0 1.0
   39    38    42    50   6.00000 -1.0 2.0
   42    50    57    58   0.00000  1.0 1.0
   50    57    58    59   0.00000  1.0 1.0
   50    57    58    60   0.00000  1.0 1.0
   50    57    58    61   0.15000  1.0 3.0
   51    50    57    58   0.29800  1.0 3.0
   52    50    57    58   0.29800  1.0 3.0
   57    58    61    62   0.05050  1.0 1.0
   57    58    61    62  -1.30700 -1.0 2.0
   57    58    61    62   0.91550  1.0 3.0
   58    61    62    63   0.03000  1.0 3.0
   58    61    62    64   0.03000  1.0 3.0
   58    61    62    65  -2.65550  1.0 1.0
   58    61    62    65  -0.22350 -1.0 2.0
   58    61    62    65   0.24150  1.0 3.0
   59    58    61    62   0.00000  1.0 1.0
   60    58    61    62   0.00000  1.0 1.0
   61    62    65    66   0.23400  1.0 3.0
   61    62    65    67   0.62750  1.0 1.0
   61    62    65    67  -0.30950 -1.0 2.0
   61    62    65    67   0.27300  1.0 3.0
   61    62    65    78   1.11900  1.0 1.0
   61    62    65    78  -1.16350 -1.0 2.0
   61    62    65    78  -0.34150  1.0 3.0
   62    65    67    68   0.15000  1.0 3.0
   62    65    67    69   0.56750  1.0 1.0
   62    65    67    69  -0.07550 -1.0 2.0
   62    65    67    69   0.20000  1.0 3.0
   62    65    67    71   0.86500  1.0 1.0
   62    65    67    71  -0.17500 -1.0 2.0
   62    65    67    71   0.20800  1.0 3.0
   62    65    78    73   0.06250  1.0 1.0
   62    65    78    73  -0.01100 -1.0 2.0
   62    65    78    73   0.28050  1.0 3.0
   63    62    65    66   0.15000  1.0 3.0
   63    62    65    67   0.15000  1.0 3.0
   63    62    65    78   0.23400  1.0 3.0
   64    62    65    66   0.15000  1.0 3.0
   64    62    65    67   0.15000  1.0 3.0
   64    62    65    78   0.23400  1.0 3.0
   65    67    69    70   0.15000  1.0 3.0
   65    67   -69    73   3.97050  1.0 1.0
   65    67    69    75   0.86500  1.0 1.0
   65    67    69    75  -0.17500 -1.0 2.0
   65    67    69    75   0.20800  1.0 3.0
   65    67    71    72  -0.11600  1.0 1.0
   65    67    71    72  -0.09450 -1.0 2.0
   65    67    71    72   0.21250  1.0 3.0
   66    65    67    68   0.15000  1.0 3.0
   66    65    67    69   0.15000  1.0 3.0
   66    65    67    71   0.23400  1.0 3.0
   66    65    78    73   0.37050  1.0 3.0
   67    65   -78    73   0.06250  1.0 1.0
   67    65   -78    73  -0.01100 -1.0 2.0
   67    65   -78    73   0.28050  1.0 3.0
   67    69    73    74   0.15000  1.0 3.0
   67    69    73    77  -0.64600  1.0 1.0
   67    69    73    77   0.58400 -1.0 2.0
   67    69   -73    78   0.62750  1.0 1.0
   67    69   -73    78  -0.30950 -1.0 2.0
   67    69   -73    78   0.27300  1.0 3.0
   67    69    75    76  -0.11600  1.0 1.0
   67    69    75    76  -0.09450 -1.0 2.0
   67    69    75    76   0.21250  1.0 3.0
   68    67    69    70   0.15000  1.0 3.0
   68    67    69    73   0.15000  1.0 3.0
   68    67    69    75   0.23400  1.0 3.0
   68    67    71    72   0.19450  1.0 3.0
   69    67    71    72  -0.11600  1.0 1.0
   69    67    71    72  -0.09450 -1.0 2.0
   69    67    71    72   0.21250  1.0 3.0
   69    73    77    79   1.10250  1.0 1.0
   69    73    77    79   0.01650 -1.0 2.0
   69    73    77    79   0.39100  1.0 3.0
   69    73    77    83   1.10250  1.0 1.0
   69    73    77    83   0.01650 -1.0 2.0
   69    73    77    83   0.39100  1.0 3.0
   69    73   -78    65   0.06250  1.0 1.0
   69    73   -78    65  -0.01100 -1.0 2.0
   69    73   -78    65   0.28050  1.0 3.0
   70    69    73    74   0.15000  1.0 3.0
   70    69    73    77   0.15000  1.0 3.0
   70    69    73    78   0.23400  1.0 3.0
   70    69    75    76   0.19450  1.0 3.0
   73    69    75    76  -0.11600  1.0 1.0
   73    69    75    76  -0.09450 -1.0 2.0
   73    69    75    76   0.21250  1.0 3.0
   73    77    79    80   3.62500 -1.0 2.0
   73    77    79    81   3.62500 -1.0 2.0
   73    77    83    82   0.81400  1.0 1.0
   73    77    83    82   1.55550 -1.0 2.0
   73    77    83    84   3.62500 -1.0 2.0
   74    73    77    79   0.00000  1.0 1.0
   74    73    77    83   0.00000  1.0 1.0
   74    73    78    65   0.37050  1.0 3.0
   77    73    78    65  -2.37750  1.0 1.0
   77    73    78    65  -0.08150 -1.0 2.0
   77    73    78    65   0.59000  1.0 3.0
   77    79   -81    82   3.62500 -1.0 2.0
   77    83    84    85   3.62500 -1.0 2.0
   79    77   -83    82   0.70250  1.0 1.0
   79    77   -83    82   1.56150 -1.0 2.0
   79    77    83    84   3.62500 -1.0 2.0
   79    81   -82    83   3.62500 -1.0 2.0
   79    81    82    88   3.62500 -1.0 2.0
   80    79    81    82   3.62500 -1.0 2.0
   81    82   -83    77   3.62500 -1.0 2.0
   81    82    83    84   3.62500 -1.0 2.0
   81    82    88    87   3.62500 -1.0 2.0
   81    82    88    89   3.62500 -1.0 2.0
   82    83    84    85   3.62500 -1.0 2.0
   82    88    89    90   0.70000 -1.0 2.0
   82    88    89    91   0.70000 -1.0 2.0
   83    77    79    80   3.62500 -1.0 2.0
   83    77   -79    81   3.62500 -1.0 2.0
   83    82    88    87   3.62500 -1.0 2.0
   83    82    88    89   3.62500 -1.0 2.0
   83    84    85    86   3.62500 -1.0 2.0
   83    84   -85    87   3.62500 -1.0 2.0
   84    85    87    88   3.62500 -1.0 2.0
   85    87   -88    82   3.62500 -1.0 2.0
   85    87    88    89   3.62500 -1.0 2.0
   86    85    87    88   3.62500 -1.0 2.0
   87    88    89    90   0.70000 -1.0 2.0
   87    88    89    91   0.70000 -1.0 2.0
   88    82    83    77   3.00000 -1.0 2.0
   88    82   -83    84   3.62500 -1.0 2.0
   78    65    67    68   0.23400  1.0 3.0
   78    65   -67    69   0.62750  1.0 1.0
   78    65   -67    69  -0.30950 -1.0 2.0
   78    65   -67    69   0.27300  1.0 3.0
   78    65    67    71   3.69350  1.0 1.0
   78    65    67    71  -1.82950 -1.0 2.0
   78    73    77    79   0.10350  1.0 1.0
   78    73    77    79  -0.15350 -1.0 2.0
   78    73    77    83   0.10350  1.0 1.0
   78    73    77    83  -0.15350 -1.0 2.0
   75    69    73    74   0.23400  1.0 3.0
   75    69    73    77   2.76900  1.0 1.0
   75    69    73    77  -0.24350 -1.0 2.0
   75    69    73    77  -0.78250  1.0 3.0
   75    69    73    78   3.69350  1.0 1.0
   75    69    73    78  -1.82950 -1.0 2.0
   71    67    69    70   0.23400  1.0 3.0
   71    67    69    73   0.86500  1.0 1.0
   71    67    69    73  -0.17500 -1.0 2.0
   71    67    69    73   0.20800  1.0 3.0
   71    67    69    75   3.75450  1.0 1.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42   0.00000  1.0 1.0
   40    47    53    54   0.15000  1.0 3.0
   40    47    53    55   0.15000  1.0 3.0
   40    47    53    56   0.15000  1.0 3.0
   41    40    43    44   0.15000  1.0 3.0
   41    40    43    45   0.15000  1.0 3.0
   41    40    43    46   0.15000  1.0 3.0
   41    40    47    48   0.15000  1.0 3.0
   41    40    47    49   0.15000  1.0 3.0
   41    40    47    53   0.15000  1.0 3.0
   43    40    47    48   0.15000  1.0 3.0
   43    40    47    49   0.15000  1.0 3.0
   43    40    47    53   0.56750  1.0 1.0
   43    40    47    53  -0.07550 -1.0 2.0
   43    40    47    53   0.20000  1.0 3.0
   47    40    43    44   0.15000  1.0 3.0
   47    40    43    45   0.15000  1.0 3.0
   47    40    43    46   0.15000  1.0 3.0
   48    47    53    54   0.15000  1.0 3.0
   48    47    53    55   0.15000  1.0 3.0
   48    47    53    56   0.15000  1.0 3.0
   49    47    53    54   0.15000  1.0 3.0
   49    47    53    55   0.15000  1.0 3.0
   49    47    53    56   0.15000  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
   33    39    38    42  10.50000 -1.0 2.0
   79    83    77    73   4.00000 -1.0 2.0
   81    80    79    77   1.10000 -1.0 2.0
   83    88    82    81   4.00000 -1.0 2.0
   82    84    83    77   4.00000 -1.0 2.0
   87    86    85    84   1.10000 -1.0 2.0
   87    89    88    82   4.00000 -1.0 2.0
   91    88    89    90   1.00000 -1.0 2.0
END
