* LIGAND DATABASE FILE (OPLS2005)
*
001      83    85    156    248     464
    1     0 S   NP   _N1_     1    29.03202    95.79953   -19.86239
    2     1 S   H    _HN1     2     1.02957    85.41049    11.41121
    3     1 S   H    _H1_     3     1.02832    39.86016   135.17939
    4     1 S   H    _H2_     4     1.02782    84.08894   -97.56872
    5     1 S   CT   _CA1     5     1.50120   150.63029   136.21019
    6     5 S   HC   _HA1     6     1.09578   105.23117    58.55837
    7     5 S   CO3  _C1_     7     1.53772   112.31044   -61.66641
    8     7 S   O2Z  _O11     8     1.26356   115.03497   -44.75853
    9     7 S   O2Z  _O12     9     1.26207   114.92054   134.20527
   10     5 S   CT   _CB1    10     1.53065   107.41345   176.50845
   11    10 S   HC   HB11    11     1.09823   109.35223   -49.52980
   12    10 S   HC   HB12    12     1.09812   110.50119    67.08261
   13    10 S   CT   _CG1    13     1.52982   112.56524  -170.54793
   14    13 S   HC   HG11    14     1.09577   110.51977   -62.54666
   15    13 S   HC   HG12    15     1.09555   109.68869    56.78861
   16    13 S   C    _CD1    16     1.51727   112.26081   176.42894
   17    16 S   O    _OE1    17     1.22768   123.09473    -8.23113
   18    16 S   N    _N2_    18     1.38618   111.87065   172.46904
   19    18 S   H    _HN2    19     1.01600   119.44073    -0.01978
   20    18 S   CT1  _CA2    20     1.46164   123.20080   179.92598
   21    20 S   HC   _HA2    21     1.09719   109.17328    -6.24410
   22    20 S   C    _C2_    22     1.53441   109.01617  -122.00390
   23    22 S   O    _O2_    23     1.23070   122.15019  -153.88658
   24    20 S   CT   _CB2    32     1.53445   111.70326   115.44271
   25    24 S   HC   HB21    33     1.09372   109.80616    64.49448
   26    24 S   HC   HB22    34     1.09554   110.16505  -178.21765
   27    22 S   N    _N3_    24     1.38329   113.74481    33.56232
   28    27 S   H    _HN3    25     1.01604   119.37533    -3.57763
   29    24 S   S    _SG2    35     1.83383   111.49033   -59.38962
   30    27 S   CT   _CA3    26     1.45233   123.16972   178.08818
   31    30 S   HC   HA31    27     1.09546   107.60024   -63.06895
   32    30 S   HC   HA32    28     1.09563   107.85628    53.35174
   33    29 S   CT   _C23    36     1.86321   101.48840   130.99475
   34    30 S   CO3  _C3_    29     1.52925   114.14050   175.25331
   35    34 S   O2Z  _O31    30     1.26377   116.10236     0.45885
   36    34 S   O2Z  _O32    31     1.26434   114.42812  -179.50111
   37    33 S   CM   _C11    37     1.52714   108.31645   -59.11951
   38    37 S   HC   _H32    38     1.09358   112.88535   -50.04029
   39    33 S   CT   _C21    76     1.53696   107.37652    69.77129
   40    39 S   HC   _H44    77     1.09744   111.45562    54.33591
   41    39 S   HC   _H45    78     1.09621   111.21417   172.49585
   42    39 S   HC   _H46    79     1.09539   112.61757   -66.28940
   43    33 S   CT   _C22    80     1.53980   106.20585  -174.50845
   44    43 S   HC   _H47    81     1.09689   111.87832   -60.54556
   45    43 S   HC   _H48    82     1.09734   112.23195    60.72573
   46    43 S   HC   _H49    83     1.09721   110.66023  -179.79826
   47    37 S   CMA  _C12    39     1.35623   131.23831   130.00657
   48    47 S   OM   _O21    40     1.26610   126.25425     2.09331
   49    47 S   OS   _O26    41     1.42509   109.08541  -178.35194
   50    49 S   CT   _C17    42     1.45332   117.83143   168.66143
   51    50 S   HC   _H37    43     1.09665   109.03938   -25.81292
   52    50 S   CT   _C14    44     1.54740   106.67820    93.30359
   53    52 S   HC   _H34    45     1.10231   106.04678   -34.49477
   54    50 S   CT   _C18    64     1.54554   107.43910  -140.92836
   55    52 S   CM   _C6_    46     1.49332   120.50754  -151.15085
   56    54 S   CT   _C20    65     1.54293   112.04326   170.64686
   57    56 S   HC   _H41    66     1.09084   113.35684    60.10411
   58    56 S   HC   _H42    67     1.09702   110.58995   -59.98617
   59    56 S   HC   _H43    68     1.09654   111.65228  -178.44909
   60    55 S   CO4  _C8_    47     1.48312   106.77560  -164.13155
   61    60 S   O    _O23    48     1.21712   127.28952  -165.97513
   62    55 S   CM   _C10    73     1.33493   131.51703    16.11468
   63    62 S   HC   _H30    74     1.08408   121.50201     0.35663
   64    62 S   HC   _H31    75     1.08533   121.47826   179.91607
   65    60 S   OS   _O25    49     1.36948   106.63187    12.49867
   66    52 S   CT   _C16    50     1.52669   120.33611    83.99252
   67    66 S   HC   _H36    51     1.09455   112.22268   -73.90410
   68    66 S   CO4  _C9_    52     1.53470   118.51104    55.07665
   69    68 S   O    _O24    53     1.23533   121.74612   103.50645
   70    68 S   CT   _C15    54     1.52251   119.19590   -80.18471
   71    70 S   HC   _H35    55     1.09830   106.85297   152.52091
   72    70 S   CT   _C13    56     1.53057   112.12225    32.84403
   73    72 S   HC   _H33    57     1.09903   107.94704   -74.27225
   74    70 S   CT   _C19    69     1.52990   107.83068   -91.75998
   75    74 S   HC   _H38    70     1.09543   111.29973    65.07067
   76    74 S   HC   _H39    71     1.09589   110.77008   -54.06348
   77    74 S   HC   _H40    72     1.09392   111.56499  -173.78136
   78    72 S   CM   _C5_    58     1.50701   114.54120   168.58107
   79    78 S   HC   _H29    59     1.08226   122.84346    43.85622
   80    78 S   CM   _C4_    60     1.33380   114.69665  -141.54562
   81    80 S   HC   _H28    61     1.07516   128.72236  -176.00414
   82    80 S   CO4  _C7_    62     1.46993   105.57533     3.02181
   83    82 S   O    _O22    63     1.22202   122.45210  -171.01952
  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  12   5   4   3
  13   2   1   1  13   5   8   3   2   1   4   2   1   1   6   2
  10  22   8  17   8  18   9  10   4   3   2   8   3   4   1   1
   5   7   3  10   4  11   7  11   5   4   2   1   1   5   3   3
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    39    43    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47    39    40    41    42    43    44    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    47    48    49    39    40    41    42    43    44    45    46  
   35    36  
   36  
    0  
   38    47    48    49    50    39    40    41    42    43    44    45    46  
   47    48    49    39    43  
   40    41    42    43    44    45    46    47  
   41    42    43  
   42    43  
   43  
   44    45    46    47  
   45    46  
   46  
    0  
   48    49    50    51    52    54  
   49    50  
   50    51    52    53    55    66    72    82    54    56  
   51    52    53    55    60    65    66    67    68    70    72    73    78    80    82    83    54    56    57    58    59    62  
   52    53    55    66    72    82    54    56  
   53    55    60    61    65    66    67    68    69    70    72    82    54    56    62    63    64  
   55    60    65    66    67    68    54    62  
   56    57    58    59    74    55    66    68    70    71    72    73    78    79    80    81    82    83  
   60    61    65    66    67    68    62    63    64  
   57    58    59    70    72    73    78    80    82    83  
   58    59    72    82  
   59    72    82  
   72    82  
   61    65    66    67    68    62    63    64  
   65    66    62  
   63    64    65    66  
   64  
    0  
   66    67    68    69    70  
   67    68    69    70    71    72    74  
   68    69    70  
   69    70    71    72    73    78    74    75    76    77  
   70    71    72    74  
   71    72    73    78    79    80    82    74    75    76    77  
   72    73    78    74    75    76    77  
   73    78    79    80    81    82    83    74    75    76    77  
   78    79    80    82    74  
   75    76    77    78  
   76    77  
   77  
    0  
   79    80    81    82    83  
   80    81    82  
   81    82    83  
   82    83  
   83  
    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   0.167500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   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   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   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   3.5500   0.0760   0.460100   2.0020   1.7750   0.023028004  -0.852763146
   48   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   49   2.8500   0.1400  -0.685000   1.5900   1.4000   0.020110767  -0.896042159
   50   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   3.5000   0.0660   0.000000   1.9750   1.7500   0.005000000  -0.741685710
   55   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   56   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   57   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   58   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   59   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   60   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   61   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   62   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   63   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   64   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   65   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   66   3.5000   0.0660   0.268000   1.9750   1.7500   0.005000000  -0.741685710
   67   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   68   3.7500   0.1050   0.422000   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   73   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   74   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   77   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   78   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   79   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   80   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   82   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   83   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
BOND
    1     2   434.000  1.010
    1     3   434.000  1.010
    1     4   434.000  1.010
    1     5   367.000  1.471
    5     6   340.000  1.090
    5     7   317.000  1.522
    5    10   268.000  1.529
    7     8   656.000  1.250
    7     9   656.000  1.250
   10    11   340.000  1.090
   10    12   340.000  1.090
   10    13   268.000  1.529
   13    14   340.000  1.090
   13    15   340.000  1.090
   13    16   317.000  1.522
   16    17   570.000  1.229
   16    18   490.000  1.335
   18    19   434.000  1.010
   18    20   337.000  1.449
   20    21   340.000  1.090
   20    22   317.000  1.522
   20    24   268.000  1.529
   22    23   570.000  1.229
   22    27   490.000  1.335
   27    28   434.000  1.010
   27    30   337.000  1.449
   30    31   340.000  1.090
   30    32   340.000  1.090
   30    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    37   317.000  1.510
   33    39   268.000  1.529
   33    43   268.000  1.529
   37    38   340.000  1.080
   37    47   465.000  1.376
   47    48   745.000  1.250
   47    49   440.000  1.360
   49    50   320.000  1.410
   50    51   340.000  1.090
   50    52   268.000  1.529
   50    54   268.000  1.529
   52    53   340.000  1.090
   52    55   317.000  1.510
   52    66   268.000  1.529
   55    60   320.000  1.462
   55    62   549.000  1.340
   60    61   570.000  1.229
   60    65   214.000  1.327
   65    66   320.000  1.410
   66    67   340.000  1.090
   66    68   317.000  1.522
   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    74   268.000  1.529
   72    73   340.000  1.090
   72    78   317.000  1.510
   72    54   268.000  1.529
   78    79   340.000  1.080
   78    80   549.000  1.340
   80    81   340.000  1.080
   80    82   320.000  1.462
   82    83   570.000  1.229
   82    54   317.000  1.522
   54    56   268.000  1.529
   56    57   340.000  1.090
   56    58   340.000  1.090
   56    59   340.000  1.090
   74    75   340.000  1.090
   74    76   340.000  1.090
   74    77   340.000  1.090
   62    63   340.000  1.080
   62    64   340.000  1.080
   39    40   340.000  1.090
   39    41   340.000  1.090
   39    42   340.000  1.090
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    75.00000  112.20000
   29    33    39    75.00000  111.63000
   29    33    43    75.00000  111.63000
   33    37    38    35.00000  117.00000
   33    37    47    70.00000  124.00000
   33    39    40    37.50000  110.70000
   33    39    41    37.50000  110.70000
   33    39    42    37.50000  110.70000
   33    43    44    37.50000  110.70000
   33    43    45    37.50000  110.70000
   33    43    46    37.50000  110.70000
   37    47    48    65.00000  137.10300
   37    47    49    80.00000  120.01400
   47    37    38    40.00000  120.50800
   47    49    50    90.00000  111.18400
   49    47    48    65.00000  121.00000
   49    50    51    35.00000  109.50000
   49    50    52    50.00000  109.50000
   49    50    54    50.00000  109.50000
   50    52    53    37.50000  110.70000
   50    52    55    70.00000  112.02700
   50    52    66    58.35000  112.70000
   50    54    72    58.35000  112.70000
   50    54    82    63.00000  111.10000
   50    54    56    58.35000  112.70000
   52    50    51    37.50000  110.70000
   52    55    60    65.00000  116.34900
   52    55    62    70.00000  124.00000
   52    66    65    50.00000  109.50000
   52    66    67    37.50000  110.70000
   52    66    68    63.00000  111.10000
   55    52    53    35.00000  109.50000
   55    60    61    80.00000  123.72100
   55    60    65    90.00000  111.29400
   55    62    63    35.00000  120.00000
   55    62    64    35.00000  120.00000
   60    65    66    83.00000  116.90000
   65    60    61    83.00000  123.40000
   65    66    67    35.00000  109.50000
   65    66    68    90.00000  108.74100
   66    52    53    37.50000  110.70000
   66    52    55    70.00000  112.02700
   66    68    69    80.00000  120.40000
   66    68    70    70.00000  116.00000
   68    66    67    35.00000  109.50000
   68    70    71    35.00000  109.50000
   68    70    72    63.00000  111.10000
   68    70    74    63.00000  111.10000
   70    68    69    80.00000  120.40000
   70    72    73    37.50000  110.70000
   70    72    78    70.00000  112.02700
   70    72    54    58.35000  112.70000
   70    74    75    37.50000  110.70000
   70    74    76    37.50000  110.70000
   70    74    77    37.50000  110.70000
   72    70    71    37.50000  110.70000
   72    78    79    35.00000  117.00000
   72    78    80    70.00000  124.00000
   72    54    82    63.00000  111.10000
   72    54    56    58.35000  112.70000
   78    72    73    35.00000  109.50000
   78    80    81    35.00000  120.00000
   78    80    82    65.00000  118.96000
   80    78    79    35.00000  120.00000
   80    82    83    80.00000  123.72100
   80    82    54    65.00000  118.62400
   82    80    81    40.00000  117.72500
   82    54    56    63.00000  111.10000
   54    50    51    37.50000  110.70000
   54    50    52    58.35000  112.70000
   54    72    73    37.50000  110.70000
   54    72    78    70.00000  112.02700
   54    82    83    80.00000  120.40000
   54    56    57    37.50000  110.70000
   54    56    58    37.50000  110.70000
   54    56    59    37.50000  110.70000
   58    56    57    33.00000  107.80000
   59    56    57    33.00000  107.80000
   59    56    58    33.00000  107.80000
   74    70    71    37.50000  110.70000
   74    70    72    58.35000  112.70000
   76    74    75    33.00000  107.80000
   77    74    75    33.00000  107.80000
   77    74    76    33.00000  107.80000
   62    55    60    65.00000  118.96000
   64    62    63    35.00000  117.00000
   39    33    37    70.00000  112.02700
   41    39    40    33.00000  107.80000
   42    39    40    33.00000  107.80000
   42    39    41    33.00000  107.80000
   43    33    37    70.00000  112.02700
   43    33    39    58.35000  112.70000
   45    43    44    33.00000  107.80000
   46    43    44    33.00000  107.80000
   46    43    45    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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -2.45650  1.0 3.0
   23    22    27    28   2.45000 -1.0 2.0
   23    22    27    30   3.04450 -1.0 2.0
   27    30    34    35   0.00000  1.0 1.0
   27    30    34    36   0.00000  1.0 1.0
   28    27    30    31   0.00000  1.0 1.0
   28    27    30    32   0.00000  1.0 1.0
   28    27    30    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   0.00000  1.0 1.0
   24    20    22    23   0.00000  1.0 1.0
   24    20    22    27   0.93250  1.0 1.0
   24    20    22    27   0.04450 -1.0 2.0
   24    20    22    27   0.17550  1.0 3.0
   24    29    33    37  -0.62250  1.0 1.0
   24    29    33    37  -0.38450 -1.0 2.0
   24    29    33    37   0.81900  1.0 3.0
   24    29    33    39   0.01700  1.0 1.0
   24    29    33    39  -0.23550 -1.0 2.0
   24    29    33    39   0.21350  1.0 3.0
   24    29    33    43   0.01700  1.0 1.0
   24    29    33    43  -0.23550 -1.0 2.0
   24    29    33    43   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    37    38   0.00000  1.0 1.0
   29    33    37    47   0.42700  1.0 1.0
   29    33    37    47  -0.70350 -1.0 2.0
   29    33    37    47  -0.43150  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    41   0.15000  1.0 3.0
   29    33    39    42   0.15000  1.0 3.0
   29    33    43    44   0.15000  1.0 3.0
   29    33    43    45   0.15000  1.0 3.0
   29    33    43    46   0.15000  1.0 3.0
   33    37    47    48   7.00000 -1.0 2.0
   33    37    47    49   7.00000 -1.0 2.0
   37    33    39    40   0.15000  1.0 3.0
   37    33    39    41   0.15000  1.0 3.0
   37    33    39    42   0.15000  1.0 3.0
   37    33    43    44   0.15000  1.0 3.0
   37    33    43    45   0.15000  1.0 3.0
   37    33    43    46   0.15000  1.0 3.0
   37    47    49    50  -2.26850  1.0 1.0
   37    47    49    50   3.39050 -1.0 2.0
   38    37    47    48   7.00000 -1.0 2.0
   38    37    47    49   7.00000 -1.0 2.0
   47    49    50    51   0.08050  1.0 3.0
   47    49    50    52  -0.46850  1.0 1.0
   47    49    50    52   0.09300 -1.0 2.0
   47    49    50    52  -0.12850  1.0 3.0
   47    49    50    54  -0.46850  1.0 1.0
   47    49    50    54   0.09300 -1.0 2.0
   47    49    50    54  -0.12850  1.0 3.0
   48    47    49    50   2.00000 -1.0 2.0
   49    50    52    53   0.23400  1.0 3.0
   49    50    52    55   0.61850  1.0 1.0
   49    50    52    55  -0.22750 -1.0 2.0
   49    50    52    55   0.15300  1.0 3.0
   49    50    52    66   0.62750  1.0 1.0
   49    50    52    66  -0.30950 -1.0 2.0
   49    50    52    66   0.27300  1.0 3.0
   49    50    54    72   0.62750  1.0 1.0
   49    50    54    72  -0.30950 -1.0 2.0
   49    50    54    72   0.27300  1.0 3.0
   49    50    54    82  -0.09450  1.0 1.0
   49    50    54    82  -1.12950 -1.0 2.0
   49    50    54    82   0.54000  1.0 3.0
   49    50    54    56   0.62750  1.0 1.0
   49    50    54    56  -0.30950 -1.0 2.0
   49    50    54    56   0.27300  1.0 3.0
   50    52    55    60   0.09700  1.0 1.0
   50    52    55    60   0.15600 -1.0 2.0
   50    52    55    60  -0.50800  1.0 3.0
   50    52    55    62   0.09850  1.0 1.0
   50    52    55    62   0.15250 -1.0 2.0
   50    52    55    62  -0.50650  1.0 3.0
   50    52    66    65   0.62750  1.0 1.0
   50    52    66    65  -0.30950 -1.0 2.0
   50    52    66    65   0.27300  1.0 3.0
   50    52    66    67   0.15000  1.0 3.0
   50    52    66    68  -0.95700  1.0 1.0
   50    52    66    68  -0.18200 -1.0 2.0
   50    52    66    68   0.29450  1.0 3.0
   50    54    56    57   0.15000  1.0 3.0
   50    54    56    58   0.15000  1.0 3.0
   50    54    56    59   0.15000  1.0 3.0
   51    50    52    53   0.15000  1.0 3.0
   51    50    52    55   0.15000  1.0 3.0
   51    50    52    66   0.15000  1.0 3.0
   51    50    54    72   0.15000  1.0 3.0
   51    50    54    82  -0.11250  1.0 3.0
   51    50    54    56   0.15000  1.0 3.0
   52    50    54    72   0.56750  1.0 1.0
   52    50    54    72  -0.07550 -1.0 2.0
   52    50    54    72   0.20000  1.0 3.0
   52    50    54    82  -0.95700  1.0 1.0
   52    50    54    82  -0.18200 -1.0 2.0
   52    50    54    82   0.29450  1.0 3.0
   52    50    54    56   0.56750  1.0 1.0
   52    50    54    56  -0.07550 -1.0 2.0
   52    50    54    56   0.20000  1.0 3.0
   52    55    60    61  -0.64400  1.0 1.0
   52    55    60    61   0.26850 -1.0 2.0
   52    55   -60    65  -0.15000  1.0 1.0
   52    55   -60    65   0.89550 -1.0 2.0
   52    55   -60    65  -0.06900  1.0 3.0
   52    55    62    63   7.00000 -1.0 2.0
   52    55    62    64   7.00000 -1.0 2.0
   52    66    68    69   0.30150 -1.0 2.0
   52    66    68    70   0.60050  1.0 1.0
   52    66    68    70   0.05600 -1.0 2.0
   52    66    68    70   0.26150  1.0 3.0
   53    52    55    60   0.15000  1.0 3.0
   53    52    55    62   0.00000  1.0 1.0
   53    52    66    65   0.23400  1.0 3.0
   53    52    66    67   0.15000  1.0 3.0
   53    52    66    68  -0.11250  1.0 3.0
   55    52   -66    65   0.61850  1.0 1.0
   55    52   -66    65  -0.22750 -1.0 2.0
   55    52   -66    65   0.15300  1.0 3.0
   55    52    66    67   0.15000  1.0 3.0
   55    52    66    68  -0.98800  1.0 1.0
   55    52    66    68   0.48800 -1.0 2.0
   55    52    66    68   0.76800  1.0 3.0
   55    60   -65    66   2.00000 -1.0 2.0
   60    55    62    63   7.00000 -1.0 2.0
   60    55    62    64   7.00000 -1.0 2.0
   60    65   -66    52  -0.25900  1.0 1.0
   60    65   -66    52  -0.47000 -1.0 2.0
   60    65   -66    52   0.11750  1.0 3.0
   60    65    66    67   0.08050  1.0 3.0
   60    65    66    68  -1.80650  1.0 1.0
   60    65    66    68   0.63900 -1.0 2.0
   60    65    66    68   0.03650  1.0 3.0
   61    60    65    66   3.00000 -1.0 2.0
   65    66    68    69   0.30150 -1.0 2.0
   65    66    68    70   0.55300  1.0 1.0
   65    66    68    70   1.25850 -1.0 2.0
   65    66    68    70  -0.23600  1.0 3.0
   66    52   -55    60   0.09700  1.0 1.0
   66    52   -55    60   0.15600 -1.0 2.0
   66    52   -55    60  -0.50800  1.0 3.0
   66    52    55    62   0.09850  1.0 1.0
   66    52    55    62   0.15250 -1.0 2.0
   66    52    55    62  -0.50650  1.0 3.0
   66    68    70    71   0.00000  1.0 1.0
   66    68    70    72   0.60050  1.0 1.0
   66    68    70    72   0.05600 -1.0 2.0
   66    68    70    72   0.26150  1.0 3.0
   66    68    70    74   0.60050  1.0 1.0
   66    68    70    74   0.05600 -1.0 2.0
   66    68    70    74   0.26150  1.0 3.0
   67    66    68    69   0.00000  1.0 1.0
   67    66    68    70   0.00000  1.0 1.0
   68    70    72    73  -0.11250  1.0 3.0
   68    70    72    78  -0.98800  1.0 1.0
   68    70    72    78   0.48800 -1.0 2.0
   68    70    72    78   0.76800  1.0 3.0
   68    70    72    54  -0.95700  1.0 1.0
   68    70    72    54  -0.18200 -1.0 2.0
   68    70    72    54   0.29450  1.0 3.0
   68    70    74    75  -0.11250  1.0 3.0
   68    70    74    76  -0.11250  1.0 3.0
   68    70    74    77  -0.11250  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    74   0.30150 -1.0 2.0
   70    72    78    79   0.00000  1.0 1.0
   70    72    78    80   0.09850  1.0 1.0
   70    72    78    80   0.15250 -1.0 2.0
   70    72    78    80  -0.50650  1.0 3.0
   70    72    54    50   0.56750  1.0 1.0
   70    72    54    50  -0.07550 -1.0 2.0
   70    72    54    50   0.20000  1.0 3.0
   70    72    54    82  -0.95700  1.0 1.0
   70    72    54    82  -0.18200 -1.0 2.0
   70    72    54    82   0.29450  1.0 3.0
   70    72    54    56   0.56750  1.0 1.0
   70    72    54    56  -0.07550 -1.0 2.0
   70    72    54    56   0.20000  1.0 3.0
   71    70    72    73   0.15000  1.0 3.0
   71    70    72    78   0.15000  1.0 3.0
   71    70    72    54   0.15000  1.0 3.0
   71    70    74    75   0.15000  1.0 3.0
   71    70    74    76   0.15000  1.0 3.0
   71    70    74    77   0.15000  1.0 3.0
   72    70    74    75   0.15000  1.0 3.0
   72    70    74    76   0.15000  1.0 3.0
   72    70    74    77   0.15000  1.0 3.0
   72    78    80    81   7.00000 -1.0 2.0
   72    78   -80    82   7.00000 -1.0 2.0
   72    54    56    57   0.15000  1.0 3.0
   72    54    56    58   0.15000  1.0 3.0
   72    54    56    59   0.15000  1.0 3.0
   73    72    78    79   0.33100  1.0 3.0
   73    72    78    80   0.00000  1.0 1.0
   73    72    54    50   0.15000  1.0 3.0
   73    72    54    82  -0.11250  1.0 3.0
   73    72    54    56   0.15000  1.0 3.0
   78    72    54    50   0.34400  1.0 1.0
   78    72    54    50   0.09450 -1.0 2.0
   78    72    54    50   0.11100  1.0 3.0
   78    72   -54    82  -0.98800  1.0 1.0
   78    72   -54    82   0.48800 -1.0 2.0
   78    72   -54    82   0.76800  1.0 3.0
   78    72    54    56   0.34400  1.0 1.0
   78    72    54    56   0.09450 -1.0 2.0
   78    72    54    56   0.11100  1.0 3.0
   78    80    82    83   1.00000 -1.0 2.0
   78    80   -82    54  -0.33500  1.0 1.0
   78    80   -82    54   1.06600 -1.0 2.0
   78    80   -82    54  -0.14000  1.0 3.0
   79    78    80    81   7.00000 -1.0 2.0
   79    78    80    82   7.00000 -1.0 2.0
   80    82    54    50   0.65300  1.0 1.0
   80    82    54    50  -0.03850 -1.0 2.0
   80    82    54    50   0.33900  1.0 3.0
   80    82   -54    72   0.65300  1.0 1.0
   80    82   -54    72  -0.03850 -1.0 2.0
   80    82   -54    72   0.33900  1.0 3.0
   80    82    54    56   0.65300  1.0 1.0
   80    82    54    56  -0.03850 -1.0 2.0
   80    82    54    56   0.33900  1.0 3.0
   81    80    82    83   0.00000  1.0 1.0
   81    80    82    54   0.04550  1.0 1.0
   81    80    82    54   0.83000 -1.0 2.0
   81    80    82    54  -0.04000  1.0 3.0
   82    54    56    57  -0.11250  1.0 3.0
   82    54    56    58  -0.11250  1.0 3.0
   82    54    56    59  -0.11250  1.0 3.0
   83    82    54    50   0.30150 -1.0 2.0
   83    82    54    72   0.30150 -1.0 2.0
   83    82    54    56   0.30150 -1.0 2.0
   54    50    52    53   0.15000  1.0 3.0
   54    50    52    55   0.34400  1.0 1.0
   54    50    52    55   0.09450 -1.0 2.0
   54    50    52    55   0.11100  1.0 3.0
   54    50    52    66   0.56750  1.0 1.0
   54    50    52    66  -0.07550 -1.0 2.0
   54    50    52    66   0.20000  1.0 3.0
   54    72    78    79   0.00000  1.0 1.0
   54    72   -78    80   0.09850  1.0 1.0
   54    72   -78    80   0.15250 -1.0 2.0
   54    72   -78    80  -0.50650  1.0 3.0
   74    70    72    73   0.15000  1.0 3.0
   74    70    72    78   0.34400  1.0 1.0
   74    70    72    78   0.09450 -1.0 2.0
   74    70    72    78   0.11100  1.0 3.0
   74    70    72    54   0.56750  1.0 1.0
   74    70    72    54  -0.07550 -1.0 2.0
   74    70    72    54   0.20000  1.0 3.0
   62    55    60    61   1.00000 -1.0 2.0
   62    55    60    65  -0.56150  1.0 1.0
   62    55    60    65   2.19150 -1.0 2.0
   39    33    37    38   0.00000  1.0 1.0
   39    33    37    47   0.09850  1.0 1.0
   39    33    37    47   0.15250 -1.0 2.0
   39    33    37    47  -0.50650  1.0 3.0
   39    33    43    44   0.15000  1.0 3.0
   39    33    43    45   0.15000  1.0 3.0
   39    33    43    46   0.15000  1.0 3.0
   43    33    37    38   0.00000  1.0 1.0
   43    33    37    47   0.09850  1.0 1.0
   43    33    37    47   0.15250 -1.0 2.0
   43    33    37    47  -0.50650  1.0 3.0
   43    33    39    40   0.15000  1.0 3.0
   43    33    39    41   0.15000  1.0 3.0
   43    33    39    42   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
   36    30    34    35  10.50000 -1.0 2.0
   33    38    37    47  15.00000 -1.0 2.0
   48    49    47    37  15.00000 -1.0 2.0
   52    60    55    62   1.10000 -1.0 2.0
   55    65    60    61  10.50000 -1.0 2.0
   66    70    68    69  10.50000 -1.0 2.0
   72    79    78    80   1.10000 -1.0 2.0
   82    81    80    78   1.10000 -1.0 2.0
   80    54    82    83  10.50000 -1.0 2.0
   63    64    62    55   1.10000 -1.0 2.0
END
