* LIGAND DATABASE FILE (OPLS2005)
*
001      89    91    165    247     472
    1     0 S   NP   _N1_     1    28.96019    93.79258   -22.93397
    2     1 S   H    _HN1     2     1.02966    88.51056    22.14921
    3     1 S   H    _H1_     3     1.02822    24.27049   162.58671
    4     1 S   H    _H2_     4     1.02780   100.22764   -86.22412
    5     1 S   CT   _CA1     5     1.50176   133.52075   139.20267
    6     5 S   HC   _HA1     6     1.09577   105.19149    69.16974
    7     5 S   CO3  _C1_     7     1.53826   112.51473   -50.81874
    8     7 S   O2Z  _O11     8     1.26355   115.06937   -38.62216
    9     7 S   O2Z  _O12     9     1.26243   114.96966   140.46322
   10     5 S   CT   _CB1    10     1.53055   107.27590  -173.02293
   11    10 S   HC   HB11    11     1.09824   109.27637   -51.01729
   12    10 S   HC   HB12    12     1.09701   110.23623    65.35451
   13    10 S   CT   _CG1    13     1.52958   112.93124  -172.25397
   14    13 S   HC   HG11    14     1.09597   110.39330   -64.82912
   15    13 S   HC   HG12    15     1.09649   110.01970    54.47067
   16    13 S   C    _CD1    16     1.51806   112.35343   174.85357
   17    16 S   O    _OE1    17     1.22706   123.30627    -1.85097
   18    16 S   N    _N2_    18     1.38628   111.63436   178.19572
   19    18 S   H    _HN2    19     1.01587   119.01839     1.81056
   20    18 S   CT1  _CA2    20     1.46293   123.39462  -179.05955
   21    20 S   HC   _HA2    21     1.09740   109.31781    -6.77923
   22    20 S   C    _C2_    22     1.53366   108.63590  -122.40538
   23    22 S   O    _O2_    23     1.23040   122.35583  -148.72102
   24    20 S   CT   _CB2    32     1.53400   111.35771   115.07809
   25    24 S   HC   HB21    33     1.09594   109.74641    56.66409
   26    24 S   HC   HB22    34     1.09485   110.65710   175.98166
   27    22 S   N    _N3_    24     1.38365   113.52910    38.82637
   28    27 S   H    _HN3    25     1.01639   119.47191    -3.71077
   29    24 S   S    _SG2    35     1.82498   111.09337   -63.88292
   30    27 S   CT   _CA3    26     1.45282   123.12056   176.89878
   31    30 S   HC   HA31    27     1.09553   107.52218   -63.66562
   32    30 S   HC   HA32    28     1.09558   107.94219    52.72955
   33    29 S   CT   _C23    36     1.84808    99.88323   171.85838
   34    33 S   HC   _H3_    37     1.09896   106.89298   -18.83408
   35    30 S   CO3  _C3_    29     1.52929   114.16397   174.69869
   36    35 S   O2Z  _O31    30     1.26360   116.07402    -1.35682
   37    35 S   O2Z  _O32    31     1.26433   114.40381   178.71078
   38    33 S   CT   _C20    38     1.53756   106.44191    95.62013
   39    38 S   HC   _H45    39     1.09543   112.21868    62.20807
   40    38 S   HC   _H46    40     1.09641   111.08569   -58.55710
   41    38 S   HC   _H47    41     1.09508   111.30509  -177.01705
   42    33 S   CT   _C24    42     1.56714   112.45855  -137.40639
   43    42 S   OM   _O22    43     1.32537   108.95067   174.88389
   44    42 S   CO4  _C12    44     1.54497   111.87005   -67.23111
   45    44 S   O    _O25    45     1.22695   125.47933   -86.13009
   46    42 S   CT   _C21    86     1.54962   112.07950    58.61353
   47    46 S   HC   _H48    87     1.09848   111.88454    57.18614
   48    46 S   HC   _H49    88     1.09934   111.73690   177.76349
   49    46 S   HC   _H50    89     1.09571   112.52344   -63.19910
   50    44 S   OS   _O30    46     1.36819   110.32387    91.32584
   51    50 S   CT   _C18    47     1.45078   118.80830   179.85463
   52    51 S   HC   _H41    48     1.09635   109.54687    16.48941
   53    51 S   CT   _C15    49     1.56372   107.26325  -101.06359
   54    53 S   HC   _H38    50     1.09226   109.58331   -49.36493
   55    51 S   CT   _C17    63     1.54842   108.07657   134.40027
   56    55 S   HC   _H40    64     1.09830   108.42159   171.14576
   57    53 S   CM   _C6_    51     1.51313   115.29881  -174.94611
   58    55 S   CM   _C8_    65     1.49622   118.77659   -69.62356
   59    53 S   OH   _O28    84     1.43635   109.03744    63.55869
   60    59 S   HO   _H55    85     0.97383   108.04308    51.78891
   61    57 S   CM   _C4_    52     1.34985   127.15667   126.06198
   62    61 S   HC   _H32    53     1.09021   117.43491   177.69777
   63    58 S   CO4  _C9_    66     1.48635   107.44284   155.50586
   64    63 S   O    _O23    67     1.21739   127.01109   165.10269
   65    58 S   CM   _C10    69     1.33517   130.83495   -23.02305
   66    65 S   HC   _H34    70     1.08429   121.46228    -0.78084
   67    65 S   HC   _H35    71     1.08532   121.48170   178.91520
   68    57 S   CO4  _C11    77     1.49422   115.70439   -55.20157
   69    68 S   O    _O24    78     1.22293   123.21059   -37.26649
   70    61 S   C3T  _C13    54     1.47962   131.01672    -1.63757
   71    70 S   HC   _H36    55     1.08538   113.31899    75.64432
   72    88 S   OS   _O26    68     1.42921   114.02527   -56.47325
   73    68 S   OS   _O29    79     1.36034   110.48091   138.95773
   74    70 S   C3T  _C16    56     1.53247   124.11628   -75.82020
   75    74 S   HC   _H39    57     1.08665   117.07069   152.34162
   76    73 S   CT   _C22    80     1.43055   115.25441  -177.20334
   77    76 S   HC   _H51    81     1.09325   108.09790  -179.17671
   78    76 S   HC   _H52    82     1.09424   110.22568    62.16264
   79    76 S   HC   _H53    83     1.09424   110.33729   -60.45435
   80    74 S   CM   _C7_    58     1.47964   116.18702    14.19485
   81    70 S   O3T  _O27    76     1.44339   118.00741  -143.43699
   82    80 S   CM   _C5_    59     1.34813   118.22024    85.95764
   83    82 S   HC   _H33    60     1.09192   116.53445     8.99543
   84    80 S   CT   _C19    72     1.50372   116.19439   -86.84450
   85    84 S   HC   _H42    73     1.09548   109.65361   -58.69533
   86    84 S   HC   _H43    74     1.09120   113.34913  -178.05067
   87    84 S   HC   _H44    75     1.09419   111.06016    60.73026
   88    82 S   CT   _C14    61     1.49331   129.43645  -155.16397
   89    88 S   HC   _H37    62     1.09828   107.11977  -173.71774
  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  14   6  15   7  12   9   3   1  10   5   8   3
   4   1   1   7   2   7   4   5   4  10   4   3   2   1   1   9
   2   7   3   4   2   1   1   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    55    46    47    48    49  
   50    51    46  
   47    48    49    50  
   48    49  
   49  
    0  
   51    52    53    54    57    88    55    56    58    59  
   52    53    54    57    61    82    88    89    55    56    58    63    72    65    68    59    60  
   53    54    57    88    55    56    58    59  
   54    57    61    62    70    88    55    56    58    68    69    73    59    60  
   57    61    55    68    59    60  
   56    58    63    64    72    65    66    67    59    57    80    82    83    88    89  
   58    63    72    65    82    88    89  
   61    62    70    71    74    81    68    69    73    76    59    60  
   63    64    72    65    66    67    82    88    89  
   60    61    68  
    0  
   62    70    71    74    75    80    81    68    69    73  
   70    71    74    81    68  
   64    72    65    66    67    82    88    89  
   72    65    88  
   66    67    72    88  
   67  
    0  
   69    73    76    77    78    79    70  
   73    76  
   71    74    75    80    82    84    81  
   74    75    80    81  
   80    82    83    88    89  
   76    77    78    79  
   75    80    82    83    88    84    85    86    87    81  
   80    82    84    81  
   77    78    79  
   78    79  
   79  
    0  
   82    83    88    89    84    85    86    87    81  
   82    84  
   83    88    89    84    85    86    87  
   88    89    84  
   85    86    87    88  
   86    87  
   87  
    0  
   89  
    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   4.2000   0.3000  -0.020000   1.9750   1.7500   0.005000000  -0.741685710
   43   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   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   0.205000   1.9750   1.7500   0.005000000  -0.741685710
   54   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   56   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   57   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   58   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   59   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   60   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   61   3.5500   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   62   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   63   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   64   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   65   3.5500   0.0760  -0.230000   2.0020   1.7750   0.023028004  -0.852763146
   66   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   67   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   68   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   69   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   70   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   71   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   72   3.0000   0.1700  -0.330000   1.7660   1.5600   0.020110767  -0.896042159
   73   3.0000   0.1700  -0.330000   1.5900   1.4000   0.020110767  -0.896042159
   74   3.5000   0.0660   0.116200   1.9750   1.7500   0.005000000  -0.741685710
   75   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   76   3.5000   0.0660   0.160000   1.9750   1.7500   0.005000000  -0.741685710
   77   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   78   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   79   2.4200   0.0150   0.030000   1.3810   1.2100   0.008598240   0.268726247
   80   3.5500   0.0760   0.000000   2.0020   1.7750   0.023028004  -0.852763146
   81   2.9000   0.1400  -0.352400   1.5900   1.4000   0.020110767  -0.896042159
   82   3.5500   0.0760  -0.184000   2.0020   1.7750   0.023028004  -0.852763146
   83   2.4200   0.0300   0.115000   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
   88   3.5000   0.0660   0.289000   1.9750   1.7500   0.005000000  -0.741685710
   89   2.4200   0.0150   0.030000   1.3810   1.2100   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   570.000  1.307
   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    55   268.000  1.529
   53    54   340.000  1.090
   53    57   317.000  1.510
   53    59   320.000  1.410
   57    61   549.000  1.340
   57    68   320.000  1.462
   61    62   340.000  1.080
   61    70   305.000  1.480
   70    71   340.000  1.088
   70    74   260.000  1.509
   70    81   335.000  1.432
   74    75   340.000  1.088
   74    80   305.000  1.480
   74    81   335.000  1.432
   80    82   549.000  1.340
   80    84   317.000  1.510
   82    83   340.000  1.080
   82    88   317.000  1.510
   88    89   340.000  1.090
   88    55   268.000  1.529
   88    72   320.000  1.410
   55    56   340.000  1.090
   55    58   317.000  1.510
   58    63   320.000  1.462
   58    65   549.000  1.340
   63    64   570.000  1.229
   63    72   214.000  1.327
   65    66   340.000  1.080
   65    67   340.000  1.080
   84    85   340.000  1.090
   84    86   340.000  1.090
   84    87   340.000  1.090
   68    69   570.000  1.229
   68    73   214.000  1.327
   73    76   320.000  1.410
   76    77   340.000  1.090
   76    78   340.000  1.090
   76    79   340.000  1.090
   59    60   553.000  0.945
   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    50.00000  109.50000
   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    90.00000  108.74100
   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    55    50.00000  109.50000
   51    53    54    37.50000  110.70000
   51    53    57    70.00000  112.02700
   51    53    59    50.00000  109.50000
   51    55    88    58.35000  112.70000
   51    55    56    37.50000  110.70000
   51    55    58    70.00000  112.02700
   53    51    52    37.50000  110.70000
   53    57    61    70.00000  124.00000
   53    57    68    65.00000  116.34900
   53    59    60    55.00000  108.50000
   57    53    54    35.00000  109.50000
   57    61    62    35.00000  120.00000
   57    61    70    55.00000  125.06700
   57    68    69    80.00000  123.72100
   57    68    73    90.00000  111.29400
   61    70    71    40.00000  112.45000
   61    70    74    60.00000  120.58800
   61    70    81    85.00000  114.23300
   70    61    62    40.00000  117.24000
   70    74    75    37.50000  117.20000
   70    74    80    60.00000  120.58800
   70    74    81    15.00000   60.43100
   70    81    74    15.00000   59.14900
   74    70    71    37.50000  117.20000
   74    80    82    55.00000  125.06700
   74    80    84    65.00000  117.92700
   80    74    75    40.00000  112.45000
   80    82    83    35.00000  120.00000
   80    82    88    70.00000  124.00000
   80    84    85    35.00000  109.50000
   80    84    86    35.00000  109.50000
   80    84    87    35.00000  109.50000
   82    88    89    35.00000  109.50000
   82    88    55    70.00000  112.02700
   82    88    72    85.00000  110.90400
   88    82    83    35.00000  117.00000
   88    55    56    37.50000  110.70000
   88    55    58    70.00000  112.02700
   88    72    63    83.00000  116.90000
   55    51    52    37.50000  110.70000
   55    51    53    58.35000  112.70000
   55    88    89    37.50000  110.70000
   55    58    63    65.00000  116.34900
   55    58    65    70.00000  124.00000
   58    55    56    35.00000  109.50000
   58    63    64    80.00000  123.72100
   58    63    72    90.00000  111.29400
   58    65    66    35.00000  120.00000
   58    65    67    35.00000  120.00000
   72    88    89    35.00000  109.50000
   72    88    55    50.00000  109.50000
   72    63    64    83.00000  123.40000
   65    58    63    65.00000  118.96000
   67    65    66    35.00000  117.00000
   84    80    82    70.00000  124.00000
   86    84    85    33.00000  107.80000
   87    84    85    33.00000  107.80000
   87    84    86    33.00000  107.80000
   81    70    71    50.00000  114.27700
   81    70    74    15.00000   60.43100
   81    74    75    50.00000  114.27700
   81    74    80    85.00000  114.23300
   68    57    61    65.00000  118.96000
   68    73    76    83.00000  116.90000
   73    68    69    83.00000  123.40000
   73    76    77    35.00000  109.50000
   73    76    78    35.00000  109.50000
   73    76    79    35.00000  109.50000
   78    76    77    33.00000  107.80000
   79    76    77    33.00000  107.80000
   79    76    78    33.00000  107.80000
   59    53    54    35.00000  109.50000
   59    53    57    90.00000  110.39200
   46    42    43    50.00000  109.50000
   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   0.56750  1.0 1.0
   29    33    42    43  -0.07550 -1.0 2.0
   29    33    42    43   0.20000  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   0.23400  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   0.62750  1.0 1.0
   38    33    42    43  -0.30950 -1.0 2.0
   38    33    42    43   0.27300  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   0.30150 -1.0 2.0
   43    42    44    50   0.40000  1.0 3.0
   43    42    46    47   0.23400  1.0 3.0
   43    42    46    48   0.23400  1.0 3.0
   43    42    46    49   0.23400  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    55  -0.25900  1.0 1.0
   44    50    51    55  -0.47000 -1.0 2.0
   44    50    51    55   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    57   0.61850  1.0 1.0
   50    51    53    57  -0.22750 -1.0 2.0
   50    51    53    57   0.15300  1.0 3.0
   50    51    53    59   3.69350  1.0 1.0
   50    51    53    59  -1.82950 -1.0 2.0
   50    51    55    88   0.62750  1.0 1.0
   50    51    55    88  -0.30950 -1.0 2.0
   50    51    55    88   0.27300  1.0 3.0
   50    51    55    56   0.23400  1.0 3.0
   50    51    55    58   0.61850  1.0 1.0
   50    51    55    58  -0.22750 -1.0 2.0
   50    51    55    58   0.15300  1.0 3.0
   51    53    57    61   0.09850  1.0 1.0
   51    53    57    61   0.15250 -1.0 2.0
   51    53    57    61  -0.50650  1.0 3.0
   51    53    57    68   0.09700  1.0 1.0
   51    53    57    68   0.15600 -1.0 2.0
   51    53    57    68  -0.50800  1.0 3.0
   51    53    59    60  -0.11600  1.0 1.0
   51    53    59    60  -0.09450 -1.0 2.0
   51    53    59    60   0.21250  1.0 3.0
   51    55    58    63   0.09700  1.0 1.0
   51    55    58    63   0.15600 -1.0 2.0
   51    55    58    63  -0.50800  1.0 3.0
   51    55    58    65   0.09850  1.0 1.0
   51    55    58    65   0.15250 -1.0 2.0
   51    55    58    65  -0.50650  1.0 3.0
   52    51    53    54   0.15000  1.0 3.0
   52    51    53    57   0.15000  1.0 3.0
   52    51    53    59   0.23400  1.0 3.0
   52    51    55    88   0.15000  1.0 3.0
   52    51    55    56   0.15000  1.0 3.0
   52    51    55    58   0.15000  1.0 3.0
   53    51    55    88   0.56750  1.0 1.0
   53    51    55    88  -0.07550 -1.0 2.0
   53    51    55    88   0.20000  1.0 3.0
   53    51    55    56   0.15000  1.0 3.0
   53    51    55    58   0.34400  1.0 1.0
   53    51    55    58   0.09450 -1.0 2.0
   53    51    55    58   0.11100  1.0 3.0
   53    57    61    62   7.00000 -1.0 2.0
   53    57    61    70   7.00000 -1.0 2.0
   53    57    68    69  -0.64400  1.0 1.0
   53    57    68    69   0.26850 -1.0 2.0
   53    57    68    73  -0.15000  1.0 1.0
   53    57    68    73   0.89550 -1.0 2.0
   53    57    68    73  -0.06900  1.0 3.0
   54    53    57    61   0.00000  1.0 1.0
   54    53    57    68   0.15000  1.0 3.0
   54    53    59    60   0.19450  1.0 3.0
   57    53    59    60  -0.07800  1.0 1.0
   57    53    59    60  -0.21500 -1.0 2.0
   57    53    59    60  -0.03150  1.0 3.0
   57    61    70    71   0.00000  1.0 1.0
   57    61    70    74   0.09850  1.0 1.0
   57    61    70    74   0.15250 -1.0 2.0
   57    61    70    74  -0.50650  1.0 3.0
   57    61    70    81   0.39000  1.0 1.0
   57    61    70    81  -0.05800 -1.0 2.0
   57    61    70    81  -0.55150  1.0 3.0
   57    68    73    76   2.00000 -1.0 2.0
   61    57    68    69   1.00000 -1.0 2.0
   61    57    68    73  -0.56150  1.0 1.0
   61    57    68    73   2.19150 -1.0 2.0
   61    70    74    75   0.15000  1.0 3.0
   61    70    74    80   0.31000  1.0 1.0
   61    70    74    80   0.14700 -1.0 2.0
   61    70    74    80   0.07550  1.0 3.0
   61    70   -74    81   0.61850  1.0 1.0
   61    70   -74    81  -0.22750 -1.0 2.0
   61    70   -74    81   0.15300  1.0 3.0
   61    70   -81    74  -0.77900  1.0 1.0
   61    70   -81    74  -0.36900 -1.0 2.0
   61    70   -81    74   0.40400  1.0 3.0
   62    61    70    71   0.33100  1.0 3.0
   62    61    70    74   0.00000  1.0 1.0
   62    61    70    81   0.00000  1.0 1.0
   70    74    80    82   0.09850  1.0 1.0
   70    74    80    82   0.15250 -1.0 2.0
   70    74    80    82  -0.50650  1.0 3.0
   70    74    80    84   0.46850  1.0 1.0
   70    74    80    84   0.08550 -1.0 2.0
   70    74    80    84   0.09800  1.0 3.0
   71    70    74    75   0.15000  1.0 3.0
   71    70    74    80   0.15000  1.0 3.0
   71    70   -74    81   0.23400  1.0 3.0
   71    70   -81    74   0.36800  1.0 3.0
   74    80    82    83   7.00000 -1.0 2.0
   74    80    82    88   7.00000 -1.0 2.0
   74    80    84    85   0.34800  1.0 3.0
   74    80    84    86   0.34800  1.0 3.0
   74    80    84    87   0.34800  1.0 3.0
   75    74    80    82   0.00000  1.0 1.0
   75    74    80    84   0.34800  1.0 3.0
   75    74   -81    70   0.36800  1.0 3.0
   80    74   -81    70  -0.77900  1.0 1.0
   80    74   -81    70  -0.36900 -1.0 2.0
   80    74   -81    70   0.40400  1.0 3.0
   80    82    88    89   0.00000  1.0 1.0
   80    82    88    55   0.09850  1.0 1.0
   80    82    88    55   0.15250 -1.0 2.0
   80    82    88    55  -0.50650  1.0 3.0
   80    82    88    72   0.39000  1.0 1.0
   80    82    88    72  -0.05800 -1.0 2.0
   80    82    88    72  -0.55150  1.0 3.0
   82    80    84    85   0.00000  1.0 1.0
   82    80    84    86   0.00000  1.0 1.0
   82    80    84    87   0.00000  1.0 1.0
   82    88    55    51   0.34400  1.0 1.0
   82    88    55    51   0.09450 -1.0 2.0
   82    88    55    51   0.11100  1.0 3.0
   82    88    55    56   0.15000  1.0 3.0
   82    88    55    58   0.31000  1.0 1.0
   82    88    55    58   0.14700 -1.0 2.0
   82    88    55    58   0.07550  1.0 3.0
   82    88    72    63  -0.82050  1.0 1.0
   82    88    72    63   0.00600 -1.0 2.0
   82    88    72    63   0.04400  1.0 3.0
   83    82    88    89   0.33100  1.0 3.0
   83    82    88    55   0.00000  1.0 1.0
   83    82    88    72   0.00000  1.0 1.0
   88    55   -58    63   0.09700  1.0 1.0
   88    55   -58    63   0.15600 -1.0 2.0
   88    55   -58    63  -0.50800  1.0 3.0
   88    55    58    65   0.09850  1.0 1.0
   88    55    58    65   0.15250 -1.0 2.0
   88    55    58    65  -0.50650  1.0 3.0
   89    88    55    51   0.15000  1.0 3.0
   89    88    55    56   0.15000  1.0 3.0
   89    88    55    58   0.15000  1.0 3.0
   89    88    72    63   0.08050  1.0 3.0
   55    51    53    54   0.15000  1.0 3.0
   55    51    53    57   0.34400  1.0 1.0
   55    51    53    57   0.09450 -1.0 2.0
   55    51    53    57   0.11100  1.0 3.0
   55    51    53    59   0.86500  1.0 1.0
   55    51    53    59  -0.17500 -1.0 2.0
   55    51    53    59   0.20800  1.0 3.0
   55    88   -72    63  -0.25900  1.0 1.0
   55    88   -72    63  -0.47000 -1.0 2.0
   55    88   -72    63   0.11750  1.0 3.0
   55    58    63    64  -0.64400  1.0 1.0
   55    58    63    64   0.26850 -1.0 2.0
   55    58   -63    72  -0.15000  1.0 1.0
   55    58   -63    72   0.89550 -1.0 2.0
   55    58   -63    72  -0.06900  1.0 3.0
   55    58    65    66   7.00000 -1.0 2.0
   55    58    65    67   7.00000 -1.0 2.0
   56    55    58    63   0.15000  1.0 3.0
   56    55    58    65   0.00000  1.0 1.0
   58    63   -72    88   2.00000 -1.0 2.0
   63    58    65    66   7.00000 -1.0 2.0
   63    58    65    67   7.00000 -1.0 2.0
   64    63    72    88   3.00000 -1.0 2.0
   72    88    55    51   0.62750  1.0 1.0
   72    88    55    51  -0.30950 -1.0 2.0
   72    88    55    51   0.27300  1.0 3.0
   72    88    55    56   0.23400  1.0 3.0
   72    88   -55    58   0.61850  1.0 1.0
   72    88   -55    58  -0.22750 -1.0 2.0
   72    88   -55    58   0.15300  1.0 3.0
   65    58    63    64   1.00000 -1.0 2.0
   65    58    63    72  -0.56150  1.0 1.0
   65    58    63    72   2.19150 -1.0 2.0
   84    80    82    83   7.00000 -1.0 2.0
   84    80    82    88   7.00000 -1.0 2.0
   81    70   -74    75   0.23400  1.0 3.0
   81    70   -74    80   0.61850  1.0 1.0
   81    70   -74    80  -0.22750 -1.0 2.0
   81    70   -74    80   0.15300  1.0 3.0
   81    74    80    82   0.39000  1.0 1.0
   81    74    80    82  -0.05800 -1.0 2.0
   81    74    80    82  -0.55150  1.0 3.0
   81    74    80    84   0.09700  1.0 1.0
   81    74    80    84   0.15600 -1.0 2.0
   81    74    80    84  -0.50800  1.0 3.0
   68    57    61    62   7.00000 -1.0 2.0
   68    57    61    70   7.00000 -1.0 2.0
   68    73    76    77   0.08050  1.0 3.0
   68    73    76    78   0.08050  1.0 3.0
   68    73    76    79   0.08050  1.0 3.0
   69    68    73    76   3.00000 -1.0 2.0
   59    53    57    61   0.67800  1.0 1.0
   59    53    57    61   0.47050 -1.0 2.0
   59    53    57    61  -0.62500  1.0 3.0
   59    53    57    68   0.09700  1.0 1.0
   59    53    57    68   0.15600 -1.0 2.0
   59    53    57    68  -0.50800  1.0 3.0
   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
   53    68    57    61   1.10000 -1.0 2.0
   70    62    61    57   1.10000 -1.0 2.0
   74    84    80    82   1.10000 -1.0 2.0
   88    83    82    80   1.10000 -1.0 2.0
   55    63    58    65   1.10000 -1.0 2.0
   58    72    63    64  10.50000 -1.0 2.0
   66    67    65    58   1.10000 -1.0 2.0
   57    73    68    69  10.50000 -1.0 2.0
END
