* LIGAND DATABASE FILE (OPLS2005)
*
001      87    88    164    250     484
    1     0 S   NP   _N1_     1    28.83712    90.84329   -22.05298
    2     1 S   H    _HN1     2     1.03146    93.37458    50.81593
    3     1 S   H    _H1_     3     1.02824    15.20761  -157.72837
    4     1 S   H    _H2_     4     1.02764   106.02198   -58.87043
    5     1 S   CT   _CA1     5     1.49982   123.90918   169.13639
    6     5 S   HC   _HA1     6     1.09608   105.02890    67.57864
    7     5 S   CO3  _C1_     7     1.53731   112.66349   -52.16182
    8     7 S   O2Z  _O11     8     1.26279   115.18147   -48.20357
    9     7 S   O2Z  _O12     9     1.26264   114.85880   131.18861
   10     5 S   CT   _CB1    10     1.53198   107.73807  -175.04275
   11    10 S   HC   HB11    11     1.09799   109.02701   -53.59073
   12    10 S   HC   HB12    12     1.09795   110.70616    62.95215
   13    10 S   CT   _CG1    13     1.53113   112.36133  -174.86161
   14    13 S   HC   HG11    14     1.09624   110.09935   -68.11555
   15    13 S   HC   HG12    15     1.09675   110.02207    50.79418
   16    13 S   C    _CD1    16     1.51865   112.88927   170.79969
   17    16 S   O    _OE1    17     1.22712   123.23317    -8.55462
   18    16 S   N    _N2_    18     1.38738   111.54605   172.58878
   19    18 S   H    _HN2    19     1.01597   118.88061    -1.09611
   20    18 S   CT1  _CA2    20     1.46340   123.67143   178.25034
   21    20 S   HC   _HA2    21     1.09757   109.12113   -17.00262
   22    20 S   C    _C2_    22     1.53483   108.09161  -132.34860
   23    22 S   O    _O2_    23     1.23005   122.31649  -145.79643
   24    20 S   CT   _CB2    32     1.53615   111.87513   105.33984
   25    24 S   HC   HB21    33     1.09458   109.84597    53.24734
   26    24 S   HC   HB22    34     1.09497   110.29823   172.44638
   27    22 S   N    _N3_    24     1.38535   113.30031    41.57565
   28    27 S   H    _HN3    25     1.01533   118.90361    -0.62087
   29    24 S   S    _SG2    35     1.82444   111.22734   -68.15060
   30    27 S   CT   _CA3    26     1.45454   123.50076   175.08215
   31    30 S   HC   HA31    27     1.09520   109.28926    23.22651
   32    30 S   HC   HA32    28     1.09497   107.10418   140.25046
   33    29 S   CT   _C23    36     1.84275   100.74381  -178.23564
   34    33 S   HC   _H3_    37     1.09651   106.45428    42.89569
   35    30 S   CO3  _C3_    29     1.52928   113.09971  -100.28263
   36    35 S   O2Z  _O31    30     1.26405   115.41240   -43.92458
   37    35 S   O2Z  _O32    31     1.26355   114.97578   137.00252
   38    33 S   CT   _C21    38     1.52942   109.90843   -74.67208
   39    38 S   HC   _H49    39     1.09541   112.14267   -58.83890
   40    38 S   HC   _H50    40     1.09440   111.03985  -179.35502
   41    38 S   HC   _H51    41     1.09461   111.54007    62.15052
   42    33 S   CT   _C22    42     1.55102   110.14811   159.40213
   43    42 S   HC   _H52    43     1.09944   109.54159   -48.07709
   44    42 S   CO4  _C9_    44     1.52618   113.28558    71.64839
   45    44 S   O    _O22    45     1.22351   124.92316    98.89512
   46    42 S   CT   _C20    84     1.53320   111.58454  -164.36815
   47    46 S   HC   _H46    85     1.09457   112.17300   -64.34636
   48    46 S   HC   _H47    86     1.09595   110.47924   176.19491
   49    46 S   HC   _H48    87     1.09492   110.84920    56.75323
   50    44 S   OS   _O23    46     1.36160   109.42762   -80.22393
   51    50 S   CT   _C15    47     1.44644   118.91935   174.24953
   52    51 S   HC   _H36    48     1.09702   109.11663    46.28876
   53    51 S   CT   _C11    49     1.53094   108.68362   -74.69767
   54    53 S   HC   _H30    50     1.09600   110.30749    64.02833
   55    53 S   HC   _H31    51     1.09846   109.75756   -51.72434
   56    51 S   CT   _C14    66     1.54987   107.12919   165.53496
   57    56 S   HC   _H35    67     1.10139   106.14489    52.77818
   58    53 S   CT   _C10    52     1.51825   111.58725  -174.25891
   59    58 S   HC   _H28    53     1.09655   109.95686   -64.50513
   60    58 S   HC   _H29    54     1.09692   108.76780   179.48300
   61    56 S   CT   _C18    68     1.54001   109.66920   -60.69351
   62    61 S   HC   _H40    69     1.09457   111.53182   -60.08052
   63    61 S   HC   _H41    70     1.09321   111.82833   178.37490
   64    61 S   HC   _H42    71     1.09544   110.92378    59.54612
   65    58 S   CM   _C5_    55     1.50890   110.91507    56.63415
   66    65 S   CM   _C4_    56     1.34279   119.25435   126.51228
   67    66 S   HC   _H25    57     1.08475   121.84440    -1.29013
   68    66 S   CO4  _C6_    58     1.48140   121.80690   176.54798
   69    68 S   O    _O21    59     1.22997   118.78080   173.19424
   70    68 S   CT   _C13    60     1.52267   117.29270   -10.24381
   71    70 S   HC   _H34    61     1.09811   105.96585   -78.32270
   72    70 S   CT   _C12    62     1.53293   109.29365    38.98991
   73    72 S   HC   _H32    63     1.09902   108.84852    64.41875
   74    72 S   HC   _H33    64     1.09725   108.95079  -179.93744
   75    70 S   CM   _C8_    76     1.52005   110.71484   163.89491
   76    65 S   CT   _C16    65     1.53198   116.42078   -53.69074
   77    75 S   CM   _C7_    77     1.34368   120.85200   108.90406
   78    77 S   HC   _H26    78     1.08521   121.47579  -179.88809
   79    77 S   HC   _H27    79     1.08514   121.54498     0.06256
   80    75 S   CT   _C17    80     1.50510   118.67952   -70.75804
   81    80 S   HC   _H37    81     1.09432   110.64035   -68.70834
   82    80 S   HC   _H38    82     1.09438   110.91524    51.90740
   83    80 S   HC   _H39    83     1.09552   111.91895   171.59195
   84    76 S   CT   _C19    72     1.54522   108.26121   -74.00177
   85    84 S   HC   _H43    73     1.09540   111.53188  -170.45700
   86    84 S   HC   _H44    74     1.09500   112.00133    69.17610
   87    84 S   HC   _H45    75     1.09605   111.69160   -50.76113
  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
  14   8   2   1   1   7   3   2   1   9   7  10   3   4   2   1
   1  10  17   8  11   6   5  17   8   9   4   3   7   3   2   1
  13   9   4  10   4  14   7  10   4   3   8   4   6   2   1   3
   2   1   1   3   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    42    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40    41    42    43    44    46  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    50    46    47    48    49  
   38    39    40    41    42    43    44    46  
   36    37  
   37  
    0  
   39    40    41    42    43    44    46  
   40    41    42  
   41    42  
   42  
   43    44    45    50    51    46    47    48    49  
   44    45    50    46    47    48    49  
   45    50    51    52    53    56    46    47    48    49  
   50    51    46  
   47    48    49    50  
   48    49  
   49  
    0  
   51    52    53    54    55    58    76    56    57    61  
   52    53    54    55    58    59    60    65    72    76    56    57    61    62    63    64    84  
   53    54    55    58    76    56    57    61  
   54    55    58    59    60    65    66    76    56    57    61  
   55    58    59    60    65    56  
   58    59    60    65    56  
   57    61    62    63    64    84    85    86    87    58    65    66    70    72    73    74    76  
   61    62    63    64    84    65    72    76  
   59    60    65    66    67    68    72    76    84  
   60    65    66    76  
   65    66    76  
   62    63    64    84    65    72    76  
   63    64    76  
   64    76  
   76  
   66    67    68    69    70    72    73    74    76    84    85    86    87  
   67    68    69    70    71    72    76    84    75  
   68    69    70    76  
   69    70    71    72    73    74    76    75    77    80  
   70    71    72    75  
   71    72    73    74    76    84    75    77    78    79    80    81    82    83  
   72    73    74    76    75    77    80  
   73    74    76    84    85    86    87    75    77    80  
   74    76    84    75  
   76    84    75  
   77    78    79    80    81    82    83    76  
   84    85    86    87  
   78    79    80    81    82    83  
   79    80  
   80  
   81    82    83  
   82    83  
   83  
    0  
   85    86    87  
   86    87  
   87  
    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  -0.180000   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   42   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   44   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   46   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   47   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   51   3.5000   0.0660   0.220000   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  -0.120000   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   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   3.5000   0.0660  -0.120000   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   62   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   66   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   71   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.5000   0.0660  -0.120000   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   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   76   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   77   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   78   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   79   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   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   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   85   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   86   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   87   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    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    42   268.000  1.529
   38    39   340.000  1.090
   38    40   340.000  1.090
   38    41   340.000  1.090
   42    43   340.000  1.090
   42    44   317.000  1.522
   42    46   268.000  1.529
   44    45   570.000  1.229
   44    50   214.000  1.327
   50    51   320.000  1.410
   51    52   340.000  1.090
   51    53   268.000  1.529
   51    56   268.000  1.529
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    58   268.000  1.529
   58    59   340.000  1.090
   58    60   340.000  1.090
   58    65   317.000  1.510
   65    66   549.000  1.340
   65    76   317.000  1.510
   66    67   340.000  1.080
   66    68   320.000  1.462
   68    69   570.000  1.229
   68    70   317.000  1.522
   70    71   340.000  1.090
   70    72   268.000  1.529
   70    75   317.000  1.510
   72    73   340.000  1.090
   72    74   340.000  1.090
   72    76   268.000  1.529
   76    56   268.000  1.529
   76    84   268.000  1.529
   56    57   340.000  1.090
   56    61   268.000  1.529
   61    62   340.000  1.090
   61    63   340.000  1.090
   61    64   340.000  1.090
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   75    77   549.000  1.340
   75    80   317.000  1.510
   77    78   340.000  1.080
   77    79   340.000  1.080
   80    81   340.000  1.090
   80    82   340.000  1.090
   80    83   340.000  1.090
   46    47   340.000  1.090
   46    48   340.000  1.090
   46    49   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    42    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    40    37.50000  110.70000
   33    38    41    37.50000  110.70000
   33    42    43    37.50000  110.70000
   33    42    44    63.00000  111.10000
   33    42    46    58.35000  112.70000
   38    33    34    37.50000  110.70000
   40    38    39    33.00000  107.80000
   41    38    39    33.00000  107.80000
   41    38    40    33.00000  107.80000
   42    33    34    37.50000  110.70000
   42    33    38    58.35000  112.70000
   42    44    45    80.00000  120.40000
   42    44    50    81.00000  111.40000
   42    46    47    37.50000  110.70000
   42    46    48    37.50000  110.70000
   42    46    49    37.50000  110.70000
   44    42    43    35.00000  109.50000
   44    50    51    83.00000  116.90000
   50    44    45    83.00000  123.40000
   50    51    52    35.00000  109.50000
   50    51    53    50.00000  109.50000
   50    51    56    50.00000  109.50000
   51    53    54    37.50000  110.70000
   51    53    55    37.50000  110.70000
   51    53    58    58.35000  112.70000
   51    56    76    58.35000  112.70000
   51    56    57    37.50000  110.70000
   51    56    61    58.35000  112.70000
   53    51    52    37.50000  110.70000
   53    58    59    37.50000  110.70000
   53    58    60    37.50000  110.70000
   53    58    65    70.00000  112.02700
   55    53    54    33.00000  107.80000
   58    53    54    37.50000  110.70000
   58    53    55    37.50000  110.70000
   58    65    66    70.00000  124.00000
   58    65    76    65.00000  117.92700
   60    58    59    33.00000  107.80000
   65    58    59    35.00000  109.50000
   65    58    60    35.00000  109.50000
   65    66    67    35.00000  120.00000
   65    66    68    65.00000  118.96000
   65    76    72    70.00000  112.02700
   65    76    56    70.00000  112.02700
   65    76    84    70.00000  112.02700
   66    68    69    80.00000  123.72100
   66    68    70    65.00000  118.62400
   68    66    67    40.00000  117.72500
   68    70    71    35.00000  109.50000
   68    70    72    63.00000  111.10000
   68    70    75    70.00000  109.06800
   70    68    69    80.00000  120.40000
   70    72    73    37.50000  110.70000
   70    72    74    37.50000  110.70000
   70    72    76    58.35000  112.70000
   70    75    77    70.00000  124.00000
   70    75    80    65.00000  117.92700
   72    70    71    37.50000  110.70000
   72    76    56    58.35000  112.70000
   72    76    84    58.35000  112.70000
   74    72    73    33.00000  107.80000
   76    65    66    70.00000  124.00000
   76    72    73    37.50000  110.70000
   76    72    74    37.50000  110.70000
   76    56    57    37.50000  110.70000
   76    56    61    58.35000  112.70000
   76    84    85    37.50000  110.70000
   76    84    86    37.50000  110.70000
   76    84    87    37.50000  110.70000
   56    51    52    37.50000  110.70000
   56    51    53    58.35000  112.70000
   56    61    62    37.50000  110.70000
   56    61    63    37.50000  110.70000
   56    61    64    37.50000  110.70000
   61    56    57    37.50000  110.70000
   63    61    62    33.00000  107.80000
   64    61    62    33.00000  107.80000
   64    61    63    33.00000  107.80000
   84    76    56    58.35000  112.70000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   75    70    71    35.00000  109.50000
   75    70    72    70.00000  112.02700
   75    77    78    35.00000  120.00000
   75    77    79    35.00000  120.00000
   75    80    81    35.00000  109.50000
   75    80    82    35.00000  109.50000
   75    80    83    35.00000  109.50000
   79    77    78    35.00000  117.00000
   80    75    77    70.00000  124.00000
   82    80    81    33.00000  107.80000
   83    80    81    33.00000  107.80000
   83    80    82    33.00000  107.80000
   46    42    43    37.50000  110.70000
   46    42    44    63.00000  111.10000
   48    46    47    33.00000  107.80000
   49    46    47    33.00000  107.80000
   49    46    48    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    42   0.01700  1.0 1.0
   24    29    33    42  -0.23550 -1.0 2.0
   24    29    33    42   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    41   0.15000  1.0 3.0
   29    33    42    43   0.15000  1.0 3.0
   29    33    42    44   0.56750  1.0 1.0
   29    33    42    44  -0.07550 -1.0 2.0
   29    33    42    44   0.20000  1.0 3.0
   29    33    42    46   0.44750  1.0 1.0
   29    33    42    46  -0.17800 -1.0 2.0
   29    33    42    46   0.20200  1.0 3.0
   33    42    44    45   0.30150 -1.0 2.0
   33    42    44    50   0.36750  1.0 3.0
   33    42    46    47   0.15000  1.0 3.0
   33    42    46    48   0.15000  1.0 3.0
   33    42    46    49   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    41   0.15000  1.0 3.0
   34    33    42    43   0.15000  1.0 3.0
   34    33    42    44  -0.11250  1.0 3.0
   34    33    42    46   0.15000  1.0 3.0
   38    33    42    43   0.15000  1.0 3.0
   38    33    42    44  -0.95700  1.0 1.0
   38    33    42    44  -0.18200 -1.0 2.0
   38    33    42    44   0.29450  1.0 3.0
   38    33    42    46   0.56750  1.0 1.0
   38    33    42    46  -0.07550 -1.0 2.0
   38    33    42    46   0.20000  1.0 3.0
   42    33    38    39   0.15000  1.0 3.0
   42    33    38    40   0.15000  1.0 3.0
   42    33    38    41   0.15000  1.0 3.0
   42    44    50    51   1.63150  1.0 1.0
   42    44    50    51   2.92000 -1.0 2.0
   43    42    44    45   0.00000  1.0 1.0
   43    42    44    50   0.00000  1.0 1.0
   43    42    46    47   0.15000  1.0 3.0
   43    42    46    48   0.15000  1.0 3.0
   43    42    46    49   0.15000  1.0 3.0
   44    42    46    47  -0.11250  1.0 3.0
   44    42    46    48  -0.11250  1.0 3.0
   44    42    46    49  -0.11250  1.0 3.0
   44    50    51    52   0.08050  1.0 3.0
   44    50    51    53  -0.25900  1.0 1.0
   44    50    51    53  -0.47000 -1.0 2.0
   44    50    51    53   0.11750  1.0 3.0
   44    50    51    56  -0.25900  1.0 1.0
   44    50    51    56  -0.47000 -1.0 2.0
   44    50    51    56   0.11750  1.0 3.0
   45    44    50    51   3.00000 -1.0 2.0
   50    51    53    54   0.23400  1.0 3.0
   50    51    53    55   0.23400  1.0 3.0
   50    51    53    58   0.62750  1.0 1.0
   50    51    53    58  -0.30950 -1.0 2.0
   50    51    53    58   0.27300  1.0 3.0
   50    51    56    76   0.62750  1.0 1.0
   50    51    56    76  -0.30950 -1.0 2.0
   50    51    56    76   0.27300  1.0 3.0
   50    51    56    57   0.23400  1.0 3.0
   50    51    56    61   0.62750  1.0 1.0
   50    51    56    61  -0.30950 -1.0 2.0
   50    51    56    61   0.27300  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    65   0.34400  1.0 1.0
   51    53    58    65   0.09450 -1.0 2.0
   51    53    58    65   0.11100  1.0 3.0
   51    56    61    62   0.15000  1.0 3.0
   51    56    61    63   0.15000  1.0 3.0
   51    56    61    64   0.15000  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    55   0.15000  1.0 3.0
   52    51    53    58   0.15000  1.0 3.0
   52    51    56    76   0.15000  1.0 3.0
   52    51    56    57   0.15000  1.0 3.0
   52    51    56    61   0.15000  1.0 3.0
   53    51    56    76   0.56750  1.0 1.0
   53    51    56    76  -0.07550 -1.0 2.0
   53    51    56    76   0.20000  1.0 3.0
   53    51    56    57   0.15000  1.0 3.0
   53    51    56    61   0.56750  1.0 1.0
   53    51    56    61  -0.07550 -1.0 2.0
   53    51    56    61   0.20000  1.0 3.0
   53    58    65    66   0.09850  1.0 1.0
   53    58    65    66   0.15250 -1.0 2.0
   53    58    65    66  -0.50650  1.0 3.0
   53    58   -65    76   0.46850  1.0 1.0
   53    58   -65    76   0.08550 -1.0 2.0
   53    58   -65    76   0.09800  1.0 3.0
   54    53    58    59   0.15000  1.0 3.0
   54    53    58    60   0.15000  1.0 3.0
   54    53    58    65   0.15000  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    65   0.15000  1.0 3.0
   58    65    66    67   7.00000 -1.0 2.0
   58    65    66    68   7.00000 -1.0 2.0
   58    65    76    72   0.46850  1.0 1.0
   58    65    76    72   0.08550 -1.0 2.0
   58    65    76    72   0.09800  1.0 3.0
   58    65    76    56   0.46850  1.0 1.0
   58    65    76    56   0.08550 -1.0 2.0
   58    65    76    56   0.09800  1.0 3.0
   58    65    76    84   0.46850  1.0 1.0
   58    65    76    84   0.08550 -1.0 2.0
   58    65    76    84   0.09800  1.0 3.0
   59    58    65    66   0.00000  1.0 1.0
   59    58    65    76   0.34800  1.0 3.0
   60    58    65    66   0.00000  1.0 1.0
   60    58    65    76   0.34800  1.0 3.0
   65    66    68    69   1.00000 -1.0 2.0
   65    66    68    70  -0.33500  1.0 1.0
   65    66    68    70   1.06600 -1.0 2.0
   65    66    68    70  -0.14000  1.0 3.0
   65    76   -56    51   0.34400  1.0 1.0
   65    76   -56    51   0.09450 -1.0 2.0
   65    76   -56    51   0.11100  1.0 3.0
   65    76    56    57   0.15000  1.0 3.0
   65    76    56    61   0.34400  1.0 1.0
   65    76    56    61   0.09450 -1.0 2.0
   65    76    56    61   0.11100  1.0 3.0
   65    76    84    85   0.15000  1.0 3.0
   65    76    84    86   0.15000  1.0 3.0
   65    76    84    87   0.15000  1.0 3.0
   66    65    76    72   0.09850  1.0 1.0
   66    65    76    72   0.15250 -1.0 2.0
   66    65    76    72  -0.50650  1.0 3.0
   66    65    76    56   0.09850  1.0 1.0
   66    65    76    56   0.15250 -1.0 2.0
   66    65    76    56  -0.50650  1.0 3.0
   66    65    76    84   0.09850  1.0 1.0
   66    65    76    84   0.15250 -1.0 2.0
   66    65    76    84  -0.50650  1.0 3.0
   66    68    70    71   0.00000  1.0 1.0
   66    68   -70    72   0.65300  1.0 1.0
   66    68   -70    72  -0.03850 -1.0 2.0
   66    68   -70    72   0.33900  1.0 3.0
   66    68    70    75   0.65300  1.0 1.0
   66    68    70    75  -0.03850 -1.0 2.0
   66    68    70    75   0.33900  1.0 3.0
   67    66    68    69   0.00000  1.0 1.0
   67    66    68    70   0.04550  1.0 1.0
   67    66    68    70   0.83000 -1.0 2.0
   67    66    68    70  -0.04000  1.0 3.0
   68    70    72    73  -0.11250  1.0 3.0
   68    70    72    74  -0.11250  1.0 3.0
   68    70    72    76  -0.95700  1.0 1.0
   68    70    72    76  -0.18200 -1.0 2.0
   68    70    72    76   0.29450  1.0 3.0
   68    70    75    77  -0.51250  1.0 1.0
   68    70    75    77  -0.88800 -1.0 2.0
   68    70    75    77   0.08850  1.0 3.0
   68    70    75    80   0.17250  1.0 1.0
   68    70    75    80  -0.04100 -1.0 2.0
   68    70    75    80  -0.33850  1.0 3.0
   69    68    70    71   0.00000  1.0 1.0
   69    68    70    72   0.30150 -1.0 2.0
   69    68    70    75   0.30150 -1.0 2.0
   70    72   -76    65   0.34400  1.0 1.0
   70    72   -76    65   0.09450 -1.0 2.0
   70    72   -76    65   0.11100  1.0 3.0
   70    72    76    56   0.56750  1.0 1.0
   70    72    76    56  -0.07550 -1.0 2.0
   70    72    76    56   0.20000  1.0 3.0
   70    72    76    84   0.56750  1.0 1.0
   70    72    76    84  -0.07550 -1.0 2.0
   70    72    76    84   0.20000  1.0 3.0
   70    75    77    78   7.00000 -1.0 2.0
   70    75    77    79   7.00000 -1.0 2.0
   70    75    80    81   0.34800  1.0 3.0
   70    75    80    82   0.34800  1.0 3.0
   70    75    80    83   0.34800  1.0 3.0
   71    70    72    73   0.15000  1.0 3.0
   71    70    72    74   0.15000  1.0 3.0
   71    70    72    76   0.15000  1.0 3.0
   71    70    75    77   0.00000  1.0 1.0
   71    70    75    80   0.34800  1.0 3.0
   72    70    75    77   0.09850  1.0 1.0
   72    70    75    77   0.15250 -1.0 2.0
   72    70    75    77  -0.50650  1.0 3.0
   72    70    75    80   0.46850  1.0 1.0
   72    70    75    80   0.08550 -1.0 2.0
   72    70    75    80   0.09800  1.0 3.0
   72    76    56    51   0.56750  1.0 1.0
   72    76    56    51  -0.07550 -1.0 2.0
   72    76    56    51   0.20000  1.0 3.0
   72    76    56    57   0.15000  1.0 3.0
   72    76    56    61   0.56750  1.0 1.0
   72    76    56    61  -0.07550 -1.0 2.0
   72    76    56    61   0.20000  1.0 3.0
   72    76    84    85   0.15000  1.0 3.0
   72    76    84    86   0.15000  1.0 3.0
   72    76    84    87   0.15000  1.0 3.0
   73    72    76    65   0.15000  1.0 3.0
   73    72    76    56   0.15000  1.0 3.0
   73    72    76    84   0.15000  1.0 3.0
   74    72    76    65   0.15000  1.0 3.0
   74    72    76    56   0.15000  1.0 3.0
   74    72    76    84   0.15000  1.0 3.0
   76    65    66    67   7.00000 -1.0 2.0
   76    65   -66    68   7.00000 -1.0 2.0
   76    56    61    62   0.15000  1.0 3.0
   76    56    61    63   0.15000  1.0 3.0
   76    56    61    64   0.15000  1.0 3.0
   56    51    53    54   0.15000  1.0 3.0
   56    51    53    55   0.15000  1.0 3.0
   56    51   -53    58   0.56750  1.0 1.0
   56    51   -53    58  -0.07550 -1.0 2.0
   56    51   -53    58   0.20000  1.0 3.0
   56    76    84    85   0.15000  1.0 3.0
   56    76    84    86   0.15000  1.0 3.0
   56    76    84    87   0.15000  1.0 3.0
   57    56    61    62   0.15000  1.0 3.0
   57    56    61    63   0.15000  1.0 3.0
   57    56    61    64   0.15000  1.0 3.0
   84    76    56    51   0.56750  1.0 1.0
   84    76    56    51  -0.07550 -1.0 2.0
   84    76    56    51   0.20000  1.0 3.0
   84    76    56    57   0.15000  1.0 3.0
   84    76    56    61   0.56750  1.0 1.0
   84    76    56    61  -0.07550 -1.0 2.0
   84    76    56    61   0.20000  1.0 3.0
   75    70    72    73   0.15000  1.0 3.0
   75    70    72    74   0.15000  1.0 3.0
   75    70    72    76   0.34400  1.0 1.0
   75    70    72    76   0.09450 -1.0 2.0
   75    70    72    76   0.11100  1.0 3.0
   77    75    80    81   0.00000  1.0 1.0
   77    75    80    82   0.00000  1.0 1.0
   77    75    80    83   0.00000  1.0 1.0
   80    75    77    78   7.00000 -1.0 2.0
   80    75    77    79   7.00000 -1.0 2.0
   46    42    44    45   0.30150 -1.0 2.0
   46    42    44    50   0.36750  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
   42    50    44    45  10.50000 -1.0 2.0
   58    76    65    66   1.10000 -1.0 2.0
   68    67    66    65   1.10000 -1.0 2.0
   66    70    68    69  10.50000 -1.0 2.0
   70    80    75    77  15.00000 -1.0 2.0
   78    79    77    75  15.00000 -1.0 2.0
END
