* LIGAND DATABASE FILE (OPLS2005)
*
001      84    88    153    247     444
    1     0 S   NP   _N1_     1    28.68215    95.15063   -20.76404
    2     1 S   H    _HN1     2     1.02961    87.88071    29.68986
    3     1 S   H    _H1_     3     1.02836    34.81652   154.10656
    4     1 S   H    _H2_     4     1.02778    87.44156   -78.78973
    5     1 S   CT   _CA1     5     1.50131   145.54676   153.91709
    6     5 S   HC   _HA1     6     1.09570   105.21937    59.24542
    7     5 S   CO3  _C1_     7     1.53785   112.49351   -60.95226
    8     7 S   O2Z  _O11     8     1.26365   115.01334   -40.10857
    9     7 S   O2Z  _O12     9     1.26232   114.98566   139.25522
   10     5 S   CT   _CB1    10     1.53118   107.42973   177.24907
   11    10 S   HC   HB11    11     1.09821   109.35363   -49.77497
   12    10 S   HC   HB12    12     1.09823   110.37364    66.79106
   13    10 S   CT   _CG1    13     1.53009   112.72920  -170.87544
   14    13 S   HC   HG11    14     1.09583   110.42453   -63.80534
   15    13 S   HC   HG12    15     1.09648   110.01213    55.41209
   16    13 S   C    _CD1    16     1.51827   112.37333   175.75102
   17    16 S   O    _OE1    17     1.22711   123.27837    -3.39765
   18    16 S   N    _N2_    18     1.38611   111.58343   176.75665
   19    18 S   H    _HN2    19     1.01592   118.96836     1.09504
   20    18 S   CT1  _CA2    20     1.46289   123.51137  -178.91718
   21    20 S   HC   _HA2    21     1.09728   109.41008   -12.91469
   22    20 S   C    _C2_    22     1.53415   108.27252  -128.65529
   23    22 S   O    _O2_    23     1.23007   122.27315  -145.69891
   24    20 S   CT   _CB2    32     1.53365   111.20995   109.26642
   25    24 S   HC   HB21    33     1.09595   109.48386    54.64200
   26    24 S   HC   HB22    34     1.09499   110.75528   173.30280
   27    22 S   N    _N3_    24     1.38515   113.33044    41.64154
   28    27 S   H    _HN3    25     1.01527   118.90568    -0.64163
   29    24 S   S    _SG2    35     1.82998   111.51981   -67.17237
   30    27 S   CT   _CA3    26     1.45455   123.51447   175.10451
   31    30 S   HC   HA31    27     1.09517   109.32529    22.59411
   32    30 S   HC   HA32    28     1.09497   107.09812   139.61917
   33    29 S   CT   _C25    36     1.83922    99.70998   148.57346
   34    33 S   HC   _H4_    37     1.09723   103.51441   -52.03204
   35    30 S   CO3  _C3_    29     1.52922   113.06196  -100.94084
   36    35 S   O2Z  _O31    30     1.26406   115.39078   -44.49978
   37    35 S   O2Z  _O32    31     1.26352   114.99126   136.42727
   38    33 S   C5B  _C18    38     1.50578   112.88838    64.91215
   39    33 S   CT   _C6_    69     1.54084   111.77494  -168.10178
   40    39 S   HC   _H3_    70     1.10125   107.63491   -58.58933
   41    38 S   C56B _C19    39     1.43509   131.64107    42.13789
   42    38 S   C5A  _C17    51     1.38472   121.57104  -142.45556
   43    39 S   CO4  _C5_    71     1.52642   112.30601    58.46472
   44    43 S   O    _O34    72     1.22604   123.09134  -129.68742
   45    41 S   CA   _C20    40     1.41230   134.97811     0.12511
   46    45 S   HA   _H14    41     1.08569   121.17161     0.83650
   47    42 S   CM   _C16    52     1.41777   131.11103    -2.91658
   48    43 S   OS   _O33    73     1.36398   111.36332    52.03951
   49    45 S   CA   _C21    42     1.40006   119.78521  -179.52317
   50    49 S   HA   _H15    43     1.08688   119.50570   179.79442
   51    47 S   CM   _C15    53     1.34982   120.60838   -56.20330
   52    51 S   HC   _H13    54     1.08996   117.65741   179.77358
   53    48 S   CT   _C4_    74     1.43033   115.30373  -179.54329
   54    53 S   HC   _H5_    75     1.09317   108.09251   176.23855
   55    53 S   HC   _H6_    76     1.09413   110.31391    57.54898
   56    53 S   HC   _H7_    77     1.09396   110.15278   -65.02531
   57    47 S   CO4  _C26    78     1.49392   121.95135   121.11901
   58    57 S   O    _O35    79     1.22308   124.34295   167.21369
   59    49 S   CA   _C22    44     1.39120   120.73708    -0.33920
   60    59 S   HA   _H16    45     1.08699   119.66008  -179.95154
   61    51 S   C5B  _C8_    55     1.43898   128.48086    -6.68830
   62    57 S   OS   _O36    80     1.36141   109.95726   -13.57768
   63    59 S   CA   _C23    46     1.39617   120.84013    -0.38155
   64    63 S   HA   _H17    47     1.08509   120.84291  -179.29696
   65    61 S   C56B _C9_    56     1.43600   122.59259  -126.63772
   66    61 S   C5A  _C7_    68     1.39203   129.57223    54.71188
   67    62 S   CT   _C27    81     1.43064   115.45673  -179.26007
   68    67 S   HC   _H19    82     1.09327   108.08392   179.96044
   69    67 S   HC   _H20    83     1.09420   110.28145    61.28165
   70    67 S   HC   _H21    84     1.09419   110.27999   -61.34469
   71    41 S   C56A _C24    48     1.39893   107.13999   179.55238
   72    65 S   CA   _C10    57     1.41315   134.44978     0.24066
   73    72 S   HA   _H8_    58     1.08646   120.77951    -0.43386
   74    71 S   NA   _N5_    49     1.37587   107.43209    -1.45508
   75    74 S   H    _H18    50     1.01102   124.48846  -178.18684
   76    72 S   CA   _C11    59     1.39962   119.56008   179.53186
   77    76 S   HA   _H9_    60     1.08681   119.56562   179.91377
   78    76 S   CA   _C12    61     1.39212   120.65787    -0.16313
   79    78 S   HA   _H10    62     1.08705   119.62718  -179.97202
   80    78 S   CA   _C13    63     1.39708   120.91123    -0.05595
   81    80 S   HA   _H11    64     1.08497   120.91702  -179.87805
   82    65 S   C56A _C14    65     1.39157   107.32355   179.49448
   83    82 S   NA   _N4_    66     1.37096   106.95251     0.26393
   84    83 S   H    _H12    67     1.01072   124.14502   179.21019
  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
  16   7   2   1   1  16  14   6  12  12   9   3   8   4  12   5
   6   3  11   4   3   2   1   1   8   2   5   3   9   4   4   2
  11   5   3   2   1   1   2   8   4   1   1   6   3   5   3   4
   2   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    39    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    41    42    66    39    40    43  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    41    45    71    74    42    47    61    83    66    39    40    43    44    48  
   38    41    42    66    39    40    43  
   36    37  
   37  
    0  
   41    45    46    49    63    71    74    75    42    47    51    66    39    40    43    57  
   40    43    44    48    53    41    42    51    61    65    66    82    83    84  
   43    44    48    61    66    83  
   45    46    49    50    59    63    64    71    74    75    42    47  
   47    51    52    61    57    58    62    45    63    71    74    75  
   44    48    53    54    55    56    61    66    83  
   48    53    66  
   46    49    50    59    60    63    71    74  
   49    50    59    71  
   51    52    61    65    66    57    58    62    67    71    74    75  
   53    54    55    56    66  
   50    59    60    63    64    71  
   59    60    63  
   52    61    65    72    82    83    66    57    58    62    74  
   61    65    66    57  
   54    55    56  
   55    56  
   56  
    0  
   58    62    67    68    69    70    61    74  
   62    67  
   60    63    64    71    74  
   63    64    71  
   65    72    73    76    80    82    83    84    66  
   67    68    69    70  
   64    71    74    75  
   71    74  
   72    73    76    77    78    80    81    82    83    84    66  
   72    80    82    83    84  
   68    69    70  
   69    70  
   70  
    0  
   74    75  
   73    76    77    78    79    80    82    83  
   76    77    78    82  
   75  
    0  
   77    78    79    80    81    82  
   78    79    80  
   79    80    81    82    83  
   80    81    82  
   81    82    83    84  
   82    83  
   83    84  
   84  
    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   0.163400   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.5500   0.0700  -0.174900   2.5000   1.7750   0.001000000  -0.843144165
   39   3.5000   0.0660   0.055000   1.9750   1.7500   0.005000000  -0.741685710
   40   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   41   3.5500   0.0700   0.123300   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5500   0.0700   0.085700   2.5000   1.7750   0.001000000  -0.843144165
   43   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   45   3.5500   0.0700  -0.224300   2.0020   1.7750   0.001000000  -0.843144165
   46   2.4200   0.0300   0.169900   1.3810   1.2100   0.030040813   0.268726247
   47   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   48   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   49   3.5500   0.0700  -0.222200   2.0020   1.7750   0.001000000  -0.843144165
   50   2.4200   0.0300   0.148900   1.3810   1.2100   0.030040813   0.268726247
   51   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   52   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   53   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   55   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   56   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   57   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   58   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   59   3.5500   0.0700  -0.088800   2.0020   1.7750   0.001000000  -0.843144165
   60   2.4200   0.0300   0.135900   1.3810   1.2100   0.030040813   0.268726247
   61   3.5500   0.0700  -0.119000   2.5000   1.7750   0.001000000  -0.843144165
   62   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   63   3.5500   0.0700  -0.354100   2.5000   1.7750   0.001000000  -0.843144165
   64   2.4200   0.0300   0.179600   1.3810   1.2100   0.030040813   0.268726247
   65   3.5500   0.0700   0.123300   2.5000   1.7750   0.001000000  -0.843144165
   66   3.5500   0.0700  -0.029300   2.5000   1.7750   0.001000000  -0.843144165
   67   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   69   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   70   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   71   3.5500   0.0700   0.286000   2.5000   1.7750   0.001000000  -0.843144165
   72   3.5500   0.0700  -0.224300   2.0020   1.7750   0.001000000  -0.843144165
   73   2.4200   0.0300   0.169900   1.3810   1.2100   0.030040813   0.268726247
   74   3.2500   0.1700  -0.478600   1.8650   1.6500   0.001000000  -0.511443539
   75   0.5000   0.0300   0.357700   0.9960   0.8600   0.030040813  -0.651083722
   76   3.5500   0.0700  -0.222200   2.0020   1.7750   0.001000000  -0.843144165
   77   2.4200   0.0300   0.148900   1.3810   1.2100   0.030040813   0.268726247
   78   3.5500   0.0700  -0.088800   2.0020   1.7750   0.001000000  -0.843144165
   79   2.4200   0.0300   0.135900   1.3810   1.2100   0.030040813   0.268726247
   80   3.5500   0.0700  -0.354100   2.5000   1.7750   0.001000000  -0.843144165
   81   2.4200   0.0300   0.179600   1.3810   1.2100   0.030040813   0.268726247
   82   3.5500   0.0700   0.286000   2.5000   1.7750   0.001000000  -0.843144165
   83   3.2500   0.1700  -0.478600   1.8650   1.6500   0.001000000  -0.511443539
   84   0.5000   0.0300   0.357700   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   295.000  1.494
   33    39   268.000  1.529
   38    41   380.000  1.440
   38    42   520.000  1.370
   41    45   469.000  1.404
   41    71   447.000  1.419
   45    46   367.000  1.080
   45    49   469.000  1.400
   49    50   367.000  1.080
   49    59   469.000  1.400
   59    60   367.000  1.080
   59    63   469.000  1.400
   63    64   367.000  1.080
   63    71   469.000  1.400
   71    74   428.000  1.380
   74    75   434.000  1.010
   74    42   427.000  1.381
   42    47   375.000  1.423
   47    51   549.000  1.340
   47    57   320.000  1.462
   51    52   340.000  1.080
   51    61   320.000  1.460
   61    65   380.000  1.440
   61    66   520.000  1.370
   65    72   469.000  1.404
   65    82   447.000  1.419
   72    73   367.000  1.080
   72    76   469.000  1.400
   76    77   367.000  1.080
   76    78   469.000  1.400
   78    79   367.000  1.080
   78    80   469.000  1.400
   80    81   367.000  1.080
   80    82   469.000  1.400
   82    83   428.000  1.380
   83    84   434.000  1.010
   83    66   427.000  1.381
   66    39   295.000  1.489
   39    40   340.000  1.090
   39    43   317.000  1.522
   43    44   570.000  1.229
   43    48   214.000  1.327
   48    53   320.000  1.410
   53    54   340.000  1.090
   53    55   340.000  1.090
   53    56   340.000  1.090
   57    58   570.000  1.229
   57    62   214.000  1.327
   62    67   320.000  1.410
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    70   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    80.00000  109.48900
   29    33    39    75.00000  111.63000
   33    38    41    55.00000  128.73000
   33    38    42    55.00000  127.77900
   33    39    66    70.00000  113.44400
   33    39    40    37.50000  110.70000
   33    39    43    63.00000  111.10000
   38    33    34    45.00000  111.11700
   38    41    45    50.00000  134.85500
   38    41    71    80.00000  107.43600
   38    42    74    70.00000  106.30000
   38    42    47    55.00000  128.32000
   41    45    46    35.00000  120.00000
   41    45    49    63.00000  120.00000
   41    71    63    85.00000  122.70000
   41    71    74    70.00000  104.40000
   45    49    50    35.00000  120.00000
   45    49    59    63.00000  120.00000
   49    45    46    35.00000  120.00000
   49    59    60    35.00000  120.00000
   49    59    63    63.00000  120.00000
   59    49    50    35.00000  120.00000
   59    63    64    35.00000  120.00000
   59    63    71    85.00000  120.00000
   63    59    60    35.00000  120.00000
   63    71    74    70.00000  132.80000
   71    41    45    85.00000  116.20000
   71    63    64    35.00000  120.00000
   71    74    75    35.00000  123.10000
   71    74    42    90.00000  107.14200
   74    42    47    70.00000  120.38000
   42    38    41    80.00000  105.82900
   42    74    75    35.00000  120.00000
   42    47    51    55.00000  128.24000
   42    47    57    75.00000  114.44000
   47    51    52    35.00000  120.00000
   47    51    61    60.00000  123.20500
   47    57    58    80.00000  123.72100
   47    57    62    90.00000  111.29400
   51    61    65    60.00000  120.93500
   51    61    66    60.00000  120.93500
   61    51    52    40.00000  117.26300
   61    65    72    50.00000  134.85500
   61    65    82    80.00000  107.43600
   61    66    83    70.00000  106.30000
   61    66    39    55.00000  130.44200
   65    72    73    35.00000  120.00000
   65    72    76    63.00000  120.00000
   65    82    80    85.00000  122.70000
   65    82    83    70.00000  104.40000
   72    76    77    35.00000  120.00000
   72    76    78    63.00000  120.00000
   76    72    73    35.00000  120.00000
   76    78    79    35.00000  120.00000
   76    78    80    63.00000  120.00000
   78    76    77    35.00000  120.00000
   78    80    81    35.00000  120.00000
   78    80    82    85.00000  120.00000
   80    78    79    35.00000  120.00000
   80    82    83    70.00000  132.80000
   82    65    72    85.00000  116.20000
   82    80    81    35.00000  120.00000
   82    83    84    35.00000  123.10000
   82    83    66    90.00000  107.14200
   83    66    39    65.00000  122.56900
   66    61    65    80.00000  105.82900
   66    83    84    35.00000  120.00000
   66    39    40    45.00000  110.47400
   66    39    43    75.00000  110.95000
   39    33    34    37.50000  110.70000
   39    33    38    70.00000  112.62400
   39    43    44    80.00000  120.40000
   39    43    48    81.00000  111.40000
   43    39    40    35.00000  109.50000
   43    48    53    83.00000  116.90000
   48    43    44    83.00000  123.40000
   48    53    54    35.00000  109.50000
   48    53    55    35.00000  109.50000
   48    53    56    35.00000  109.50000
   55    53    54    33.00000  107.80000
   56    53    54    33.00000  107.80000
   56    53    55    33.00000  107.80000
   57    47    51    65.00000  118.96000
   57    62    67    83.00000  116.90000
   62    57    58    83.00000  123.40000
   62    67    68    35.00000  109.50000
   62    67    69    35.00000  109.50000
   62    67    70    35.00000  109.50000
   69    67    68    33.00000  107.80000
   70    67    68    33.00000  107.80000
   70    67    69    33.00000  107.80000
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  -0.23050  1.0 1.0
   24    29    33    38   0.06200 -1.0 2.0
   24    29    33    38   0.47200  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
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    41  -0.16000  1.0 1.0
   29    33    38    41  -0.03200 -1.0 2.0
   29    33    38    41   0.04500  1.0 3.0
   29    33    38    42  -0.16000  1.0 1.0
   29    33    38    42  -0.03200 -1.0 2.0
   29    33    38    42   0.04500  1.0 3.0
   29    33    39    66   0.56750  1.0 1.0
   29    33    39    66  -0.07550 -1.0 2.0
   29    33    39    66   0.20000  1.0 3.0
   29    33    39    40   0.15000  1.0 3.0
   29    33    39    43   0.56750  1.0 1.0
   29    33    39    43  -0.07550 -1.0 2.0
   29    33    39    43   0.20000  1.0 3.0
   33    38    41    45   3.62500 -1.0 2.0
   33    38    41    71   3.62500 -1.0 2.0
   33    38    42    74   3.62500 -1.0 2.0
   33    38    42    47   3.62500 -1.0 2.0
   33    39    43    44   0.30150 -1.0 2.0
   33    39    43    48   0.36750  1.0 3.0
   34    33    38    41   0.00000  1.0 1.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    39    66   0.43200  1.0 3.0
   34    33    39    40   0.15000  1.0 3.0
   34    33    39    43  -0.11250  1.0 3.0
   38    33    39    66  -0.94300  1.0 1.0
   38    33    39    66   1.32550 -1.0 2.0
   38    33    39    66  -0.07100  1.0 3.0
   38    33    39    40   0.43200  1.0 3.0
   38    33    39    43   0.56750  1.0 1.0
   38    33    39    43  -0.07550 -1.0 2.0
   38    33    39    43   0.20000  1.0 3.0
   38    41    45    46   3.62500 -1.0 2.0
   38    41    45    49   3.62500 -1.0 2.0
   38    41    71    63   3.00000 -1.0 2.0
   38    41   -71    74   3.00000 -1.0 2.0
   38    42    47    51   0.15800  1.0 1.0
   38    42    47    51   1.85350 -1.0 2.0
   38    42    47    51  -0.48700  1.0 3.0
   38    42    47    57  -0.01750  1.0 1.0
   38    42    47    57  -0.32000 -1.0 2.0
   38    42    47    57   0.00600  1.0 3.0
   41    38   -42    74   3.62500 -1.0 2.0
   41    38    42    47   3.62500 -1.0 2.0
   41    45    49    50   3.62500 -1.0 2.0
   41    45    49    59   3.62500 -1.0 2.0
   41    71    74    75   1.52500 -1.0 2.0
   41    71   -74    42   3.62500 -1.0 2.0
   45    41    71    63   3.00000 -1.0 2.0
   45    41    71    74   3.00000 -1.0 2.0
   45    49    59    60   3.62500 -1.0 2.0
   45    49   -59    63   3.62500 -1.0 2.0
   46    45    49    50   3.62500 -1.0 2.0
   46    45    49    59   3.62500 -1.0 2.0
   49    59    63    64   3.62500 -1.0 2.0
   49    59    63    71   3.62500 -1.0 2.0
   50    49    59    60   3.62500 -1.0 2.0
   50    49    59    63   3.62500 -1.0 2.0
   59    63   -71    41   3.62500 -1.0 2.0
   59    63    71    74   3.62500 -1.0 2.0
   60    59    63    64   3.62500 -1.0 2.0
   60    59    63    71   3.62500 -1.0 2.0
   63    71    74    75   1.52500 -1.0 2.0
   63    71    74    42   3.62500 -1.0 2.0
   64    63    71    41   3.62500 -1.0 2.0
   64    63    71    74   3.62500 -1.0 2.0
   71    41    45    46   3.50000 -1.0 2.0
   71    41   -45    49   3.50000 -1.0 2.0
   71    74   -42    38   3.62500 -1.0 2.0
   71    74    42    47   3.62500 -1.0 2.0
   74    42    47    51   0.11450  1.0 1.0
   74    42    47    51   1.85100 -1.0 2.0
   74    42    47    51  -0.49050  1.0 3.0
   74    42    47    57  -0.01750  1.0 1.0
   74    42    47    57  -0.32000 -1.0 2.0
   74    42    47    57   0.00600  1.0 3.0
   75    74    42    38   1.40000 -1.0 2.0
   75    74    42    47   2.00000 -1.0 2.0
   42    38    41    45   3.62500 -1.0 2.0
   42    38   -41    71   3.50000 -1.0 2.0
   42    47    51    52   7.00000 -1.0 2.0
   42    47    51    61   7.00000 -1.0 2.0
   42    47    57    58  -0.52200  1.0 1.0
   42    47    57    58   0.82950 -1.0 2.0
   42    47    57    62   1.50000 -1.0 2.0
   47    51    61    65   0.15800  1.0 1.0
   47    51    61    65   1.85350 -1.0 2.0
   47    51    61    65  -0.48700  1.0 3.0
   47    51    61    66   0.15800  1.0 1.0
   47    51    61    66   1.85350 -1.0 2.0
   47    51    61    66  -0.48700  1.0 3.0
   47    57    62    67   2.00000 -1.0 2.0
   51    47    57    58   1.00000 -1.0 2.0
   51    47    57    62  -0.56150  1.0 1.0
   51    47    57    62   2.19150 -1.0 2.0
   51    61    65    72   3.62500 -1.0 2.0
   51    61    65    82   3.62500 -1.0 2.0
   51    61    66    83   3.62500 -1.0 2.0
   51    61    66    39   3.62500 -1.0 2.0
   52    51    61    65   0.56550  1.0 3.0
   52    51    61    66   0.56550  1.0 3.0
   61    65    72    73   3.62500 -1.0 2.0
   61    65    72    76   3.62500 -1.0 2.0
   61    65    82    80   3.00000 -1.0 2.0
   61    65   -82    83   3.00000 -1.0 2.0
   61    66    39    33   0.04150 -1.0 2.0
   61    66    39    40   0.00000  1.0 1.0
   61    66    39    43   0.04300 -1.0 2.0
   65    61   -66    83   3.62500 -1.0 2.0
   65    61    66    39   3.62500 -1.0 2.0
   65    72    76    77   3.62500 -1.0 2.0
   65    72    76    78   3.62500 -1.0 2.0
   65    82    83    84   1.52500 -1.0 2.0
   65    82   -83    66   3.62500 -1.0 2.0
   72    65    82    80   3.00000 -1.0 2.0
   72    65    82    83   3.00000 -1.0 2.0
   72    76    78    79   3.62500 -1.0 2.0
   72    76   -78    80   3.62500 -1.0 2.0
   73    72    76    77   3.62500 -1.0 2.0
   73    72    76    78   3.62500 -1.0 2.0
   76    78    80    81   3.62500 -1.0 2.0
   76    78    80    82   3.62500 -1.0 2.0
   77    76    78    79   3.62500 -1.0 2.0
   77    76    78    80   3.62500 -1.0 2.0
   78    80   -82    65   3.62500 -1.0 2.0
   78    80    82    83   3.62500 -1.0 2.0
   79    78    80    81   3.62500 -1.0 2.0
   79    78    80    82   3.62500 -1.0 2.0
   80    82    83    84   1.52500 -1.0 2.0
   80    82    83    66   3.62500 -1.0 2.0
   81    80    82    65   3.62500 -1.0 2.0
   81    80    82    83   3.62500 -1.0 2.0
   82    65    72    73   3.50000 -1.0 2.0
   82    65   -72    76   3.50000 -1.0 2.0
   82    83   -66    61   3.62500 -1.0 2.0
   82    83    66    39   3.62500 -1.0 2.0
   83    66    39    33   0.39850  1.0 1.0
   83    66    39    33   0.06450 -1.0 2.0
   83    66    39    33   0.32400  1.0 3.0
   83    66    39    40   0.00000  1.0 1.0
   83    66    39    43   0.04300 -1.0 2.0
   84    83    66    61   1.40000 -1.0 2.0
   84    83    66    39   2.00000 -1.0 2.0
   66    61    65    72   3.62500 -1.0 2.0
   66    61   -65    82   3.50000 -1.0 2.0
   66    39    43    44   0.30150 -1.0 2.0
   66    39    43    48   0.40000  1.0 3.0
   39    33    38    41   0.04150 -1.0 2.0
   39    33    38    42   0.04150 -1.0 2.0
   39    43    48    53   1.63150  1.0 1.0
   39    43    48    53   2.92000 -1.0 2.0
   40    39    43    44   0.00000  1.0 1.0
   40    39    43    48   0.00000  1.0 1.0
   43    48    53    54   0.08050  1.0 3.0
   43    48    53    55   0.08050  1.0 3.0
   43    48    53    56   0.08050  1.0 3.0
   44    43    48    53   3.00000 -1.0 2.0
   57    47    51    52   7.00000 -1.0 2.0
   57    47    51    61   7.00000 -1.0 2.0
   57    62    67    68   0.08050  1.0 3.0
   57    62    67    69   0.08050  1.0 3.0
   57    62    67    70   0.08050  1.0 3.0
   58    57    62    67   3.00000 -1.0 2.0
IPHI
    8     5     7     9  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   36    30    35    37  10.50000 -1.0 2.0
   41    42    38    33   4.00000 -1.0 2.0
   45    71    41    38   4.00000 -1.0 2.0
   49    46    45    41   1.10000 -1.0 2.0
   59    50    49    45   1.10000 -1.0 2.0
   63    60    59    49   1.10000 -1.0 2.0
   71    64    63    59   1.10000 -1.0 2.0
   63    74    71    41   4.00000 -1.0 2.0
   75    71    74    42   1.00000 -1.0 2.0
   74    47    42    38   4.00000 -1.0 2.0
   42    57    47    51   1.10000 -1.0 2.0
   61    52    51    47   1.10000 -1.0 2.0
   65    66    61    51   4.00000 -1.0 2.0
   72    82    65    61   4.00000 -1.0 2.0
   76    73    72    65   1.10000 -1.0 2.0
   78    77    76    72   1.10000 -1.0 2.0
   80    79    78    76   1.10000 -1.0 2.0
   82    81    80    78   1.10000 -1.0 2.0
   80    83    82    65   4.00000 -1.0 2.0
   84    82    83    66   1.00000 -1.0 2.0
   83    39    66    61   4.00000 -1.0 2.0
   39    48    43    44  10.50000 -1.0 2.0
   47    62    57    58  10.50000 -1.0 2.0
END
