* LIGAND DATABASE FILE (OPLS2005)
*
001      48    47     82    118     239
    1     0 S   NP   _N1_     1    30.23074    90.98496   -18.70517
    2     1 S   H    _HN1     2     1.03095   129.62088    88.10327
    3     1 S   H    _H1_     3     1.02702    26.34544    50.30947
    4     1 S   H    _H2_     4     1.03237   108.38152   -43.57427
    5     1 S   CT   _CA1     5     1.50082    88.23174  -156.31514
    6     5 S   HC   _HA1     6     1.09564   105.29288    47.60649
    7     5 S   CO3  _C1_     7     1.53662   112.91748   -72.90640
    8     7 S   O2Z  _O11     8     1.26340   115.24073   -42.86702
    9     7 S   O2Z  _O12     9     1.26290   114.87548   136.47947
   10     5 S   CT   _CB1    10     1.52793   106.99544   165.37976
   11    10 S   HC   HB11    11     1.09763   109.08311   -52.68941
   12    10 S   HC   HB12    12     1.09809   110.09446    63.32323
   13    10 S   CT   _CG1    13     1.52985   113.79588  -173.67213
   14    13 S   HC   HG11    14     1.09538   111.34063   -71.78258
   15    13 S   HC   HG12    15     1.09572   110.92713    48.27033
   16    13 S   C    _CD1    16     1.51377   109.05857   167.36760
   17    16 S   O    _OE1    17     1.22845   121.86877  -103.52318
   18    16 S   N    _N2_    18     1.38347   112.83633    73.71114
   19    18 S   H    _HN2    19     1.01571   119.38811     8.98719
   20    18 S   CT1  _CA2    20     1.45479   122.51022  -171.33132
   21    20 S   HC   _HA2    21     1.09683   108.27667    28.38453
   22    20 S   C    _C2_    22     1.52893   107.98440   -88.67809
   23    22 S   O    _O2_    23     1.22942   123.12097   -25.89033
   24    20 S   CT   _CB2    32     1.53306   112.47508   150.62193
   25    24 S   HC   HB21    33     1.09665   109.80665    69.85368
   26    24 S   HC   HB22    34     1.09587   110.37105  -173.32080
   27    22 S   N    _N3_    24     1.38503   112.42970   156.87555
   28    27 S   H    _HN3    25     1.01641   120.37753    -2.48420
   29    24 S   S    _SG2    35     1.82961   115.57137   -50.22458
   30    27 S   CT   _CA3    26     1.45352   122.56078   178.56387
   31    30 S   HC   HA31    27     1.09564   107.82641   -55.66782
   32    30 S   HC   HA32    28     1.09558   107.62722    60.71028
   33    29 S   CT   _C4_    36     1.81394   100.48290   -54.21372
   34    33 S   HC   _H4_    37     1.09410   111.14006   -45.91884
   35    33 S   HC   _H5_    38     1.09304   109.43395    74.50632
   36    30 S   CO3  _C3_    29     1.52907   114.20954  -177.57933
   37    36 S   O2Z  _O31    30     1.26353   116.01734    -0.70527
   38    36 S   O2Z  _O32    31     1.26423   114.43500   179.26698
   39    33 S   CO4  _C5_    39     1.51939   109.60469  -165.09004
   40    39 S   O    _O33    40     1.23339   120.92836    54.87828
   41    39 S   CT1  _C6_    41     1.52415   116.48567  -128.50809
   42    41 S   HC   _H3_    42     1.09552   108.20684   -52.62048
   43    41 S   CO3  _C7_    43     1.53208   112.25290    70.49816
   44    43 S   O2Z  _O35    44     1.26275   116.97131    31.10360
   45    43 S   O2Z  _O34    45     1.26728   114.64645  -148.52513
   46    41 S   NT   _N4_    46     1.46629   109.72642  -171.78797
   47    46 S   H    _H6_    47     1.01975   109.33782   174.75506
   48    46 S   H    _H7_    48     1.01922   109.48562    58.61600
  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   6   5   4   3
   8   4   3   2   1   1   9   4   7   6   5   2   1   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    36    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    35    39    27  
   26    29    33  
   29    33  
   28    30    31    32    36    37    38  
   30    31    32    36  
   33    34    35    39    40    41  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    43    46  
   35    39    40    41  
   39    40    41  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    47    48  
   41    42    43    46  
   42    43    44    45    46    47    48  
   43    44    45    46    47    48  
   44    45    46    47    48  
   45    46  
   46  
   47    48  
   48  
    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   0.047500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   35   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   36   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   39   3.7500   0.1050   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   40   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   41   3.5000   0.0660   0.063900   1.9750   1.7500   0.005000000  -0.741685710
   42   2.4200   0.0150   0.060000   1.3810   1.2100   0.008598240   0.268726247
   43   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   44   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   3.3000   0.1700  -0.943900   1.8650   1.6500   0.051222218  -2.220205820
   47   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   48   0.5000   0.0300   0.360000   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    36   317.000  1.522
   36    37   656.000  1.250
   36    38   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    35   340.000  1.090
   33    39   317.000  1.522
   39    40   570.000  1.229
   39    41   255.000  1.522
   41    42   340.000  1.090
   41    43   317.000  1.522
   41    46   305.000  1.457
   43    44   656.000  1.250
   43    45   656.000  1.250
   46    47   434.000  1.010
   46    48   434.000  1.010
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    36    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    36    37    70.00000  117.00000
   30    36    38    70.00000  117.00000
   32    30    31    33.00000  107.80000
   36    30    31    35.00000  109.50000
   36    30    32    35.00000  109.50000
   38    36    37    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    35    35.00000  109.50000
   29    33    39    75.00000  110.18000
   33    39    40    80.00000  120.40000
   33    39    41    65.00000  117.09000
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    41    42    45.00000  110.09800
   39    41    43    70.00000  107.75000
   39    41    46    75.00000  112.91400
   41    39    40    75.00000  123.42600
   41    43    44    70.00000  117.00000
   41    43    45    70.00000  117.00000
   41    46    47    50.00000  111.55300
   41    46    48    50.00000  111.55300
   43    41    42    35.00000  109.50000
   45    43    44    80.00000  126.00000
   46    41    42    50.00000  109.55000
   46    41    43    75.00000  111.54000
   48    46    47    43.60000  106.40000
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    36  -0.29800  1.0 1.0
   22    27    30    36   0.13950 -1.0 2.0
   22    27    30    36  -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    36    37   0.00000  1.0 1.0
   27    30    36    38   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    36   0.00000  1.0 1.0
   31    30    36    37   0.00000  1.0 1.0
   31    30    36    38   0.00000  1.0 1.0
   32    30    36    37   0.00000  1.0 1.0
   32    30    36    38   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    35   0.32350  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    39    40   0.30150 -1.0 2.0
   29    33    39    41   0.65300  1.0 1.0
   29    33    39    41  -0.03850 -1.0 2.0
   29    33    39    41   0.33900  1.0 3.0
   33    39    41    42   0.00000  1.0 1.0
   33    39    41    43   0.65300  1.0 1.0
   33    39    41    43  -0.03850 -1.0 2.0
   33    39    41    43   0.33900  1.0 3.0
   33    39    41    46  -0.05600  1.0 1.0
   33    39    41    46   0.24350 -1.0 2.0
   33    39    41    46   1.01150  1.0 3.0
   34    33    39    40   0.00000  1.0 1.0
   34    33    39    41   0.00000  1.0 1.0
   35    33    39    40   0.00000  1.0 1.0
   35    33    39    41   0.00000  1.0 1.0
   39    41    43    44   0.30150 -1.0 2.0
   39    41    43    45   0.30150 -1.0 2.0
   39    41    46    47   0.21900  1.0 1.0
   39    41    46    47  -0.24900 -1.0 2.0
   39    41    46    47   0.15200  1.0 3.0
   39    41    46    48   0.21900  1.0 1.0
   39    41    46    48  -0.24900 -1.0 2.0
   39    41    46    48   0.15200  1.0 3.0
   40    39    41    42   0.00000  1.0 1.0
   40    39    41    43   0.30150 -1.0 2.0
   40    39    41    46   0.30150 -1.0 2.0
   42    41    43    44   0.00000  1.0 1.0
   42    41    43    45   0.00000  1.0 1.0
   42    41    46    47   0.20000  1.0 3.0
   42    41    46    48   0.20000  1.0 3.0
   43    41    46    47   0.21900  1.0 1.0
   43    41    46    47  -0.24900 -1.0 2.0
   43    41    46    47   0.15200  1.0 3.0
   43    41    46    48   0.21900  1.0 1.0
   43    41    46    48  -0.24900 -1.0 2.0
   43    41    46    48   0.15200  1.0 3.0
   46    41    43    44   0.30150 -1.0 2.0
   46    41    43    45   0.30150 -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
   37    30    36    38  10.50000 -1.0 2.0
   33    41    39    40  10.50000 -1.0 2.0
   44    41    43    45  10.50000 -1.0 2.0
END
