* LIGAND DATABASE FILE (OPLS2005)
*
001      83    86    153    249     457
    1     0 S   NP   _N1_     1    29.00940    96.93896   -19.23733
    2     1 S   H    _HN1     2     1.02957    83.79449    41.04061
    3     1 S   H    _H1_     3     1.02832    46.66343   161.66945
    4     1 S   H    _H2_     4     1.02783    78.04942   -69.19542
    5     1 S   CT   _CA1     5     1.50089   157.19254   171.33893
    6     5 S   HC   _HA1     6     1.09592   105.18966    51.56539
    7     5 S   CO3  _C1_     7     1.53657   112.41551   -68.42434
    8     7 S   O2Z  _O11     8     1.26321   115.05280   -46.61677
    9     7 S   O2Z  _O12     9     1.26264   114.86160   132.52811
   10     5 S   CT   _CB1    10     1.53075   107.40901   169.16894
   11    10 S   HC   HB11    11     1.09817   108.92012   -53.61848
   12    10 S   HC   HB12    12     1.09813   110.61390    62.80448
   13    10 S   CT   _CG1    13     1.52988   112.71466  -174.90315
   14    13 S   HC   HG11    14     1.09611   110.33207   -68.88896
   15    13 S   HC   HG12    15     1.09675   110.00182    50.25833
   16    13 S   C    _CD1    16     1.51830   112.42766   170.23449
   17    16 S   O    _OE1    17     1.22713   123.29861    -3.43804
   18    16 S   N    _N2_    18     1.38598   111.56424   177.52069
   19    18 S   H    _HN2    19     1.01575   118.96419    -0.39317
   20    18 S   CT1  _CA2    20     1.46290   123.48559   176.45083
   21    20 S   HC   _HA2    21     1.09745   109.41929    -7.64606
   22    20 S   C    _C2_    22     1.53508   107.91929  -122.80285
   23    22 S   O    _O2_    23     1.23014   122.58670  -146.42240
   24    20 S   CT   _CB2    32     1.53429   111.60927   114.75299
   25    24 S   HC   HB21    33     1.09344   109.30922    52.91567
   26    24 S   HC   HB22    34     1.09439   109.83895   171.82173
   27    22 S   N    _N3_    24     1.38435   113.38849    41.03417
   28    27 S   H    _HN3    25     1.01628   119.47818    -3.52626
   29    24 S   S    _SG2    35     1.83337   110.78055   -68.49863
   30    27 S   CT   _CA3    26     1.45273   123.12979   177.00592
   31    30 S   HC   HA31    27     1.09552   107.53302   -63.59630
   32    30 S   HC   HA32    28     1.09558   107.94204    52.81236
   33    29 S   CT   _C23    36     1.86865   102.74722   175.67994
   34    33 S   OM   _O39    37     1.32376   107.71082    56.94960
   35    30 S   CO3  _C3_    29     1.52931   114.13247   174.77727
   36    35 S   O2Z  _O31    30     1.26366   116.06443    -1.16197
   37    35 S   O2Z  _O32    31     1.26431   114.40806   178.89748
   38    33 S   CT   _C6_    38     1.56487   109.69690   174.75615
   39    38 S   HC   _H3_    39     1.10211   109.44107  -174.42339
   40    33 S   CT   _C22    69     1.58084   112.51462   -63.09854
   41    40 S   HC   _H5_    70     1.09702   110.15884    51.43591
   42    38 S   CO4  _C7_    40     1.53393   110.09606    71.77988
   43    42 S   O    _O34    41     1.23066   122.66787  -124.09116
   44    40 S   OS   _O40    71     1.45314   108.49225   168.90499
   45    38 S   CO4  _C5_    78     1.54213   115.37968   -57.11729
   46    45 S   O    _O33    79     1.23155   123.04830    79.84024
   47    42 S   CT   _C8_    42     1.52509   116.02884    57.97217
   48    44 S   CT   _C24    72     1.42148   113.22849  -142.20685
   49    48 S   HC   _H17    73     1.09324   108.22852  -177.55535
   50    48 S   HC   _H18    74     1.09421   110.24071    63.99266
   51    48 S   HC   _H19    75     1.09336   111.21031   -58.39063
   52    45 S   CT   _C4_    80     1.50984   116.75827  -101.47190
   53    52 S   HC   _H6_    81     1.09154   110.38600    59.79899
   54    52 S   HC   _H7_    82     1.09287   109.47463   -61.67487
   55    52 S   HC   _H8_    83     1.09381   109.55466   179.24359
   56    47 S   CO4  _C21    43     1.52844   113.98117   176.36972
   57    56 S   O    _O35    44     1.23124   120.63480   -69.49085
   58    47 S   OH   _O41    76     1.43115   105.87378    63.15369
   59    58 S   HO   _H20    77     0.97393   107.90584    63.26055
   60    56 S   CA   _C20    45     1.49363   119.75253   110.76724
   61    60 S   CA   _C11    46     1.39752   118.81161    -7.79092
   62    60 S   CA   _C19    57     1.41124   121.79323   171.84260
   63    61 S   CA   _C12    47     1.40042   119.34555  -179.38611
   64    63 S   HA   _H11    48     1.09013   118.78618   178.54438
   65    62 S   OH   _O36    58     1.37527   120.77502    -0.08847
   66    65 S   HO   _H14    59     0.97262   109.60171     3.36790
   67    61 S   CT   _C10    64     1.50544   121.53693    -2.52739
   68    67 S   HC   _H9_    65     1.09669   110.14284   156.73659
   69    67 S   HC   _H10    66     1.09155   106.13421   -86.56589
   70    63 S   CA   _C13    49     1.40222   121.78679    -1.34013
   71    47 S   CT   _C9_    67     1.53345   110.36979   -55.05028
   72    71 S   HC   _H4_    68     1.10087   106.41570   164.44076
   73    70 S   CA   _C14    50     1.40456   119.31123  -179.31815
   74    73 S   HA   _H12    51     1.08824   119.96131     0.31027
   75    73 S   CA   _C15    52     1.39045   120.70321  -179.32247
   76    75 S   CA   _C16    53     1.38446   120.52577    -0.65730
   77    76 S   HA   _H13    54     1.08615   119.83070  -179.85329
   78    75 S   OH   _O38    62     1.36588   121.06358   179.20475
   79    78 S   HO   _H16    63     0.97293   108.43555    -4.30120
   80    76 S   CA   _C17    55     1.39806   119.21052     0.39466
   81    70 S   CA   _C18    56     1.41623   120.19580     0.88027
   82    80 S   OH   _O37    60     1.37325   117.86752   179.91844
   83    82 S   HO   _H15    61     0.97174   109.19624    -0.54680
  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
  16   8   2   1   1  16   7  17   6  13   5   8   6   4  12   4
   2   1   1   3   2   1   1  12   5   5   1  13  12  10  11   4
   4   1   5   3   2   8   1   1   8   4   7   7   4   2   1   3
   2   1   1
    2     3     4     5     6     7     8     9    10    11    12    13  
    3     4     5     6     7    10  
    4     5     6     7    10  
    5     6     7    10  
    6     7     8     9    10    11    12    13    14    15    16  
    7     8     9    10    11    12    13  
    8     9    10    11    12    13  
    9    10  
   10  
   11    12    13    14    15    16    17    18  
   12    13    14    15    16  
   13    14    15    16  
   14    15    16    17    18    19    20  
   15    16    17    18  
   16    17    18  
   17    18    19    20    21    22    24  
   18    19    20  
   19    20    21    22    23    27    24    25    26    29  
   20    21    22    24  
   21    22    23    27    28    30    24    25    26    29    33  
   22    23    27    24    25    26    29  
   23    27    28    30    31    32    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    42    71    40    41    44    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    47    67    71    72    40    41    44    48    45    46    52  
   38    39    42    71    40    41    44    45  
   36    37  
   37  
    0  
   39    42    43    47    56    71    40    41    44    58    45    46    52    53    54    55  
   42    43    47    40    45    46    52  
   41    44    48    49    50    51    58    45    42    47    56    61    67    68    69    71    72  
   44    48    47    67    71    72  
   43    47    56    57    60    67    71    72    58    59    45    46    52  
   47    56    71    58    45  
   48    49    50    51    47    67    71    72  
   46    52    53    54    55    47  
   52    53    54    55  
   56    57    60    61    62    67    68    69    71    72    58    59  
   49    50    51    71  
   50    51  
   51  
    0  
   53    54    55  
   54    55  
   55  
    0  
   57    60    61    63    81    62    65    67    71    72    58    59  
   60    61    62    71    58  
   59    60    67    71    72  
   71  
   61    63    64    70    80    81    62    65    66    67    68    69    71  
   63    64    70    73    81    62    65    67    68    69    71    72  
   65    66    82    67    63    70    73    76    80    81  
   64    70    73    74    75    80    81    67    68    69    71  
   70    73    81    67  
   66    70    80    81  
   81  
   68    69    71    72    70  
   69    71    72  
   71    72  
   73    74    75    76    80    81    82    78  
   72  
    0  
   74    75    76    77    80    81    78    79  
   75    76    81    78  
   76    77    80    81    82    78    79  
   77    80    81    82    83    78    79  
   80    81    82    78  
   79    80  
    0  
   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  -0.175000   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   4.2000   0.3000  -0.012500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.1500   0.2500  -0.980000   1.7825   1.5750   0.001000000  -0.126889456
   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  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   39   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   40   3.5000   0.0660   0.170000   1.9750   1.7500   0.005000000  -0.741685710
   41   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   42   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   44   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   45   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   47   3.5000   0.0660   0.265000   1.9750   1.7500   0.005000000  -0.741685710
   48   3.5000   0.0660   0.110000   1.9750   1.7500   0.005000000  -0.741685710
   49   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   51   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   52   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   53   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   54   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   55   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   56   3.7500   0.1050   0.585000   2.1120   1.8750   0.001000000  -0.126889456
   57   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   58   3.1200   0.1700  -0.683000   1.7660   1.5600   0.021068034  -0.322181743
   59   0.5000   0.0300   0.418000   0.9960   0.8600   0.030040813  -0.651083722
   60   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   61   3.5500   0.0700  -0.115000   2.5000   1.7750   0.001000000  -0.843144165
   62   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   63   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   64   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   65   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   66   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   67   3.5000   0.0660  -0.005000   1.9750   1.7500   0.005000000  -0.741685710
   68   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   69   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   70   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   71   3.5000   0.0660  -0.060000   1.9750   1.7500   0.005000000  -0.741685710
   72   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   73   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   74   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   75   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   76   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   77   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   78   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   79   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   80   3.5500   0.0700   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   81   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   82   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   83   0.5000   0.0300   0.435000   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   570.000  1.307
   33    38   268.000  1.529
   33    40   268.000  1.529
   38    39   340.000  1.090
   38    42   317.000  1.522
   38    45   317.000  1.522
   42    43   570.000  1.229
   42    47   317.000  1.522
   47    56   317.000  1.522
   47    71   268.000  1.529
   47    58   320.000  1.410
   56    57   570.000  1.229
   56    60   310.000  1.470
   60    61   469.000  1.400
   60    62   469.000  1.400
   61    63   469.000  1.400
   61    67   317.000  1.510
   63    64   367.000  1.080
   63    70   469.000  1.400
   70    73   469.000  1.400
   70    81   469.000  1.400
   73    74   367.000  1.080
   73    75   469.000  1.400
   75    76   469.000  1.400
   75    78   450.000  1.364
   76    77   367.000  1.080
   76    80   469.000  1.400
   80    81   469.000  1.400
   80    82   450.000  1.364
   81    62   469.000  1.400
   62    65   450.000  1.364
   65    66   553.000  0.945
   82    83   553.000  0.945
   78    79   553.000  0.945
   67    68   340.000  1.090
   67    69   340.000  1.090
   67    71   268.000  1.529
   71    72   340.000  1.090
   71    40   268.000  1.529
   40    41   340.000  1.090
   40    44   320.000  1.410
   44    48   320.000  1.410
   48    49   340.000  1.090
   48    50   340.000  1.090
   48    51   340.000  1.090
   58    59   553.000  0.945
   45    46   570.000  1.229
   45    52   317.000  1.522
   52    53   340.000  1.090
   52    54   340.000  1.090
   52    55   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    85.00000  114.68000
   29    33    38    75.00000  111.63000
   29    33    40    75.00000  111.63000
   33    38    39    37.50000  110.70000
   33    38    42    63.00000  111.10000
   33    38    45    63.00000  111.10000
   33    40    71    58.35000  112.70000
   33    40    41    37.50000  110.70000
   33    40    44    50.00000  109.50000
   38    33    34    50.00000  109.50000
   38    42    43    80.00000  120.40000
   38    42    47    70.00000  116.00000
   38    45    46    80.00000  120.40000
   38    45    52    70.00000  116.00000
   42    38    39    35.00000  109.50000
   42    47    56    75.00000  107.99600
   42    47    71    63.00000  111.10000
   42    47    58    90.00000  109.61100
   47    42    43    80.00000  120.40000
   47    56    57    80.00000  120.40000
   47    56    60    65.00000  115.47100
   47    71    67    58.35000  112.70000
   47    71    72    37.50000  110.70000
   47    71    40    58.35000  112.70000
   47    58    59    55.00000  108.50000
   56    60    61    60.00000  119.52600
   56    60    62    60.00000  119.52600
   60    56    57    75.00000  123.78400
   60    61    63    63.00000  120.00000
   60    61    67    70.00000  120.00000
   60    62    81    63.00000  120.00000
   60    62    65    70.00000  120.00000
   61    63    64    35.00000  120.00000
   61    63    70    63.00000  120.00000
   61    67    68    35.00000  109.50000
   61    67    69    35.00000  109.50000
   61    67    71    70.00000  112.17500
   63    70    73    63.00000  120.00000
   63    70    81    63.00000  120.00000
   70    63    64    35.00000  120.00000
   70    73    74    35.00000  120.00000
   70    73    75    63.00000  120.00000
   70    81    80    63.00000  120.00000
   70    81    62    63.00000  120.00000
   73    75    76    63.00000  120.00000
   73    75    78    70.00000  120.00000
   75    73    74    35.00000  120.00000
   75    76    77    35.00000  120.00000
   75    76    80    63.00000  120.00000
   75    78    79    35.00000  113.00000
   76    80    81    63.00000  120.00000
   76    80    82    70.00000  120.00000
   80    76    77    35.00000  120.00000
   80    81    62    63.00000  120.00000
   80    82    83    35.00000  113.00000
   81    70    73    63.00000  120.00000
   81    62    65    70.00000  120.00000
   62    60    61    63.00000  120.00000
   62    65    66    35.00000  113.00000
   82    80    81    70.00000  120.00000
   78    75    76    70.00000  120.00000
   67    61    63    70.00000  120.00000
   67    71    72    37.50000  110.70000
   67    71    40    58.35000  112.70000
   69    67    68    33.00000  107.80000
   71    47    56    63.00000  111.10000
   71    67    68    37.50000  110.70000
   71    67    69    37.50000  110.70000
   71    40    41    37.50000  110.70000
   71    40    44    50.00000  109.50000
   40    33    34    50.00000  109.50000
   40    33    38    58.35000  112.70000
   40    71    72    37.50000  110.70000
   40    44    48    60.00000  109.50000
   44    40    41    35.00000  109.50000
   44    48    49    35.00000  109.50000
   44    48    50    35.00000  109.50000
   44    48    51    35.00000  109.50000
   50    48    49    33.00000  107.80000
   51    48    49    33.00000  107.80000
   51    48    50    33.00000  107.80000
   58    47    56    90.00000  109.61100
   58    47    71    50.00000  109.50000
   45    38    39    35.00000  109.50000
   45    38    42    75.00000  107.99600
   45    52    53    35.00000  109.50000
   45    52    54    35.00000  109.50000
   45    52    55    35.00000  109.50000
   52    45    46    80.00000  120.40000
   54    52    53    33.00000  107.80000
   55    52    53    33.00000  107.80000
   55    52    54    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   0.13850  1.0 1.0
   24    29    33    34  -1.34450 -1.0 2.0
   24    29    33    34   0.57400  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    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39   0.15000  1.0 3.0
   29    33    38    42   0.56750  1.0 1.0
   29    33    38    42  -0.07550 -1.0 2.0
   29    33    38    42   0.20000  1.0 3.0
   29    33    38    45   0.56750  1.0 1.0
   29    33    38    45  -0.07550 -1.0 2.0
   29    33    38    45   0.20000  1.0 3.0
   29    33    40    71   0.44750  1.0 1.0
   29    33    40    71  -0.17800 -1.0 2.0
   29    33    40    71   0.20200  1.0 3.0
   29    33    40    41   0.15000  1.0 3.0
   29    33    40    44   0.56750  1.0 1.0
   29    33    40    44  -0.07550 -1.0 2.0
   29    33    40    44   0.20000  1.0 3.0
   33    38    42    43   0.30150 -1.0 2.0
   33    38    42    47   0.60050  1.0 1.0
   33    38    42    47   0.05600 -1.0 2.0
   33    38    42    47   0.26150  1.0 3.0
   33    38    45    46   0.30150 -1.0 2.0
   33    38    45    52   0.60050  1.0 1.0
   33    38    45    52   0.05600 -1.0 2.0
   33    38    45    52   0.26150  1.0 3.0
   33    40    44    48   0.06250  1.0 1.0
   33    40    44    48  -0.01100 -1.0 2.0
   33    40    44    48   0.28050  1.0 3.0
   34    33    38    39   0.23400  1.0 3.0
   34    33    38    42  -0.09450  1.0 1.0
   34    33    38    42  -1.12950 -1.0 2.0
   34    33    38    42   0.54000  1.0 3.0
   34    33    38    45  -0.09450  1.0 1.0
   34    33    38    45  -1.12950 -1.0 2.0
   34    33    38    45   0.54000  1.0 3.0
   34    33    40    71   0.62750  1.0 1.0
   34    33    40    71  -0.30950 -1.0 2.0
   34    33    40    71   0.27300  1.0 3.0
   34    33    40    41   0.23400  1.0 3.0
   34    33    40    44   1.11900  1.0 1.0
   34    33    40    44  -1.16350 -1.0 2.0
   34    33    40    44  -0.34150  1.0 3.0
   38    33    40    71   0.56750  1.0 1.0
   38    33    40    71  -0.07550 -1.0 2.0
   38    33    40    71   0.20000  1.0 3.0
   38    33    40    41   0.15000  1.0 3.0
   38    33    40    44   0.62750  1.0 1.0
   38    33    40    44  -0.30950 -1.0 2.0
   38    33    40    44   0.27300  1.0 3.0
   38    42    47    56   0.65300  1.0 1.0
   38    42    47    56  -0.03850 -1.0 2.0
   38    42    47    56   0.33900  1.0 3.0
   38    42   -47    71   0.60050  1.0 1.0
   38    42   -47    71   0.05600 -1.0 2.0
   38    42   -47    71   0.26150  1.0 3.0
   38    42    47    58   0.55300  1.0 1.0
   38    42    47    58   1.25850 -1.0 2.0
   38    42    47    58  -0.23600  1.0 3.0
   38    45    52    53   0.00000  1.0 1.0
   38    45    52    54   0.00000  1.0 1.0
   38    45    52    55   0.00000  1.0 1.0
   39    38    42    43   0.00000  1.0 1.0
   39    38    42    47   0.00000  1.0 1.0
   39    38    45    46   0.00000  1.0 1.0
   39    38    45    52   0.00000  1.0 1.0
   42    38    45    46   0.30150 -1.0 2.0
   42    38    45    52   0.65300  1.0 1.0
   42    38    45    52  -0.03850 -1.0 2.0
   42    38    45    52   0.33900  1.0 3.0
   42    47    56    57   0.30150 -1.0 2.0
   42    47    56    60   0.65300  1.0 1.0
   42    47    56    60  -0.03850 -1.0 2.0
   42    47    56    60   0.33900  1.0 3.0
   42    47    71    67  -0.95700  1.0 1.0
   42    47    71    67  -0.18200 -1.0 2.0
   42    47    71    67   0.29450  1.0 3.0
   42    47    71    72  -0.11250  1.0 3.0
   42    47    71    40  -0.95700  1.0 1.0
   42    47    71    40  -0.18200 -1.0 2.0
   42    47    71    40   0.29450  1.0 3.0
   42    47    58    59   0.91850  1.0 1.0
   42    47    58    59   0.57950  1.0 3.0
   43    42    47    56   0.30150 -1.0 2.0
   43    42    47    71   0.30150 -1.0 2.0
   43    42    47    58   0.30150 -1.0 2.0
   47    56    60    61   2.26350  1.0 1.0
   47    56    60    61   0.76750 -1.0 2.0
   47    56    60    61   0.22500  1.0 3.0
   47    56    60    62   2.26350  1.0 1.0
   47    56    60    62   0.76750 -1.0 2.0
   47    56    60    62   0.22500  1.0 3.0
   47    71   -40    33   0.56750  1.0 1.0
   47    71   -40    33  -0.07550 -1.0 2.0
   47    71   -40    33   0.20000  1.0 3.0
   47    71    40    41   0.15000  1.0 3.0
   47    71    40    44   0.62750  1.0 1.0
   47    71    40    44  -0.30950 -1.0 2.0
   47    71    40    44   0.27300  1.0 3.0
   56    47    71    67  -0.95700  1.0 1.0
   56    47    71    67  -0.18200 -1.0 2.0
   56    47    71    67   0.29450  1.0 3.0
   56    47    71    72  -0.11250  1.0 3.0
   56    47    71    40  -0.95700  1.0 1.0
   56    47    71    40  -0.18200 -1.0 2.0
   56    47    71    40   0.29450  1.0 3.0
   56    47    58    59   0.91850  1.0 1.0
   56    47    58    59   0.57950  1.0 3.0
   56    60    61    63   3.62500 -1.0 2.0
   56    60   -61    67   3.62500 -1.0 2.0
   56    60    62    81   3.62500 -1.0 2.0
   56    60    62    65   3.62500 -1.0 2.0
   57    56    60    61   1.05000 -1.0 2.0
   57    56    60    62   1.05000 -1.0 2.0
   60    61    63    64   3.62500 -1.0 2.0
   60    61    63    70   3.62500 -1.0 2.0
   60    61    67    68   0.00000  1.0 1.0
   60    61    67    69   0.00000  1.0 1.0
   60    61    67    71   0.04150 -1.0 2.0
   60    62    65    66   0.84100 -1.0 2.0
   61    60    62    81   3.62500 -1.0 2.0
   61    60    62    65   3.62500 -1.0 2.0
   61    63    70    73   3.62500 -1.0 2.0
   61    63   -70    81   3.62500 -1.0 2.0
   61    67   -71    47  -0.03700  1.0 1.0
   61    67   -71    47   0.37200 -1.0 2.0
   61    67   -71    47  -0.47300  1.0 3.0
   61    67    71    72   0.43200  1.0 3.0
   61    67    71    40  -0.03700  1.0 1.0
   61    67    71    40   0.37200 -1.0 2.0
   61    67    71    40  -0.47300  1.0 3.0
   63    61    67    68   0.00000  1.0 1.0
   63    61    67    69   0.00000  1.0 1.0
   63    61    67    71   0.04150 -1.0 2.0
   63    70    73    74   3.62500 -1.0 2.0
   63    70    73    75   3.62500 -1.0 2.0
   63    70    81    80   3.62500 -1.0 2.0
   63    70    81    62   3.62500 -1.0 2.0
   64    63    70    73   3.62500 -1.0 2.0
   64    63    70    81   3.62500 -1.0 2.0
   70    73    75    76   3.62500 -1.0 2.0
   70    73    75    78   3.62500 -1.0 2.0
   70    81   -62    60   3.62500 -1.0 2.0
   70    81    62    65   3.62500 -1.0 2.0
   73    70    81    80   3.62500 -1.0 2.0
   73    70    81    62   3.62500 -1.0 2.0
   73    75    76    77   3.62500 -1.0 2.0
   73    75   -76    80   3.62500 -1.0 2.0
   73    75    78    79   0.84100 -1.0 2.0
   74    73    75    76   3.62500 -1.0 2.0
   74    73    75    78   3.62500 -1.0 2.0
   75    76    80    81   3.62500 -1.0 2.0
   75    76    80    82   3.62500 -1.0 2.0
   76    75    78    79   0.84100 -1.0 2.0
   76    80   -81    70   3.62500 -1.0 2.0
   76    80    81    62   3.62500 -1.0 2.0
   76    80    82    83   0.84100 -1.0 2.0
   77    76    80    81   3.62500 -1.0 2.0
   77    76    80    82   3.62500 -1.0 2.0
   80    81    62    60   3.62500 -1.0 2.0
   80    81    62    65   3.62500 -1.0 2.0
   81    70    73    74   3.62500 -1.0 2.0
   81    70   -73    75   3.62500 -1.0 2.0
   81    80    82    83   0.84100 -1.0 2.0
   81    62    65    66   0.84100 -1.0 2.0
   62    60   -61    63   3.62500 -1.0 2.0
   62    60    61    67   3.62500 -1.0 2.0
   82    80    81    70   3.62500 -1.0 2.0
   82    80    81    62   3.62500 -1.0 2.0
   78    75    76    77   3.62500 -1.0 2.0
   78    75    76    80   3.62500 -1.0 2.0
   67    61    63    64   3.62500 -1.0 2.0
   67    61    63    70   3.62500 -1.0 2.0
   67    71    40    33   0.56750  1.0 1.0
   67    71    40    33  -0.07550 -1.0 2.0
   67    71    40    33   0.20000  1.0 3.0
   67    71    40    41   0.15000  1.0 3.0
   67    71    40    44   0.62750  1.0 1.0
   67    71    40    44  -0.30950 -1.0 2.0
   67    71    40    44   0.27300  1.0 3.0
   68    67    71    47   0.15000  1.0 3.0
   68    67    71    72   0.15000  1.0 3.0
   68    67    71    40   0.15000  1.0 3.0
   69    67    71    47   0.15000  1.0 3.0
   69    67    71    72   0.15000  1.0 3.0
   69    67    71    40   0.15000  1.0 3.0
   71    47    56    57   0.30150 -1.0 2.0
   71    47   -56    60   0.05850 -1.0 2.0
   71    47   -56    60   0.17250  1.0 3.0
   71    47    58    59  -0.11600  1.0 1.0
   71    47    58    59  -0.09450 -1.0 2.0
   71    47    58    59   0.21250  1.0 3.0
   71    40    44    48   0.06250  1.0 1.0
   71    40    44    48  -0.01100 -1.0 2.0
   71    40    44    48   0.28050  1.0 3.0
   72    71    40    33   0.15000  1.0 3.0
   72    71    40    41   0.15000  1.0 3.0
   72    71    40    44   0.23400  1.0 3.0
   40    33    38    39   0.15000  1.0 3.0
   40    33   -38    42  -0.95700  1.0 1.0
   40    33   -38    42  -0.18200 -1.0 2.0
   40    33   -38    42   0.29450  1.0 3.0
   40    33    38    45  -0.95700  1.0 1.0
   40    33    38    45  -0.18200 -1.0 2.0
   40    33    38    45   0.29450  1.0 3.0
   40    44    48    49   0.37050  1.0 3.0
   40    44    48    50   0.37050  1.0 3.0
   40    44    48    51   0.37050  1.0 3.0
   41    40    44    48   0.37050  1.0 3.0
   58    47    56    57   0.30150 -1.0 2.0
   58    47    56    60   0.65300  1.0 1.0
   58    47    56    60  -0.03850 -1.0 2.0
   58    47    56    60   0.33900  1.0 3.0
   58    47    71    67   0.86500  1.0 1.0
   58    47    71    67  -0.17500 -1.0 2.0
   58    47    71    67   0.20800  1.0 3.0
   58    47    71    72   0.23400  1.0 3.0
   58    47    71    40   0.86500  1.0 1.0
   58    47    71    40  -0.17500 -1.0 2.0
   58    47    71    40   0.20800  1.0 3.0
   45    38    42    43   0.30150 -1.0 2.0
   45    38    42    47   0.65300  1.0 1.0
   45    38    42    47  -0.03850 -1.0 2.0
   45    38    42    47   0.33900  1.0 3.0
   46    45    52    53   0.00000  1.0 1.0
   46    45    52    54   0.00000  1.0 1.0
   46    45    52    55   0.00000  1.0 1.0
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
   38    47    42    43  10.50000 -1.0 2.0
   47    60    56    57  10.50000 -1.0 2.0
   61    62    60    56   4.00000 -1.0 2.0
   63    67    61    60   4.00000 -1.0 2.0
   70    64    63    61   1.10000 -1.0 2.0
   73    81    70    63   4.00000 -1.0 2.0
   75    74    73    70   1.10000 -1.0 2.0
   76    78    75    73   4.00000 -1.0 2.0
   80    77    76    75   1.10000 -1.0 2.0
   81    82    80    76   4.00000 -1.0 2.0
   80    62    81    70   4.00000 -1.0 2.0
   81    65    62    60   4.00000 -1.0 2.0
   38    52    45    46  10.50000 -1.0 2.0
END
