* LIGAND DATABASE FILE (OPLS2005)
*
001      49    48     86    116     244
    1     0 S   NP   _N1_     1    28.91252    94.20032   -20.36936
    2     1 S   H    _HN1     2     1.02960    97.26840    30.41630
    3     1 S   H    _H1_     3     1.02841    31.19238   141.58476
    4     1 S   H    _H2_     4     1.02782    83.68058   -77.28551
    5     1 S   CT   _CA1     5     1.50077   140.26191   165.23587
    6     5 S   HC   _HA1     6     1.09572   105.30968    46.40594
    7     5 S   CO3  _C1_     7     1.53833   112.27101   -73.94086
    8     7 S   O2Z  _O11     8     1.26355   115.04482   -47.93097
    9     7 S   O2Z  _O12     9     1.26234   114.90917   131.40559
   10     5 S   CT   _CB1    10     1.53101   107.45458   164.33202
   11    10 S   HC   HB11    11     1.09816   109.50905   -50.88418
   12    10 S   HC   HB12    12     1.09828   110.36879    65.70524
   13    10 S   CT   _CG1    13     1.52986   112.55872  -172.02186
   14    13 S   HC   HG11    14     1.09525   110.29149   -58.68600
   15    13 S   HC   HG12    15     1.09620   110.19689    60.40699
   16    13 S   C    _CD1    16     1.51768   112.13029  -179.32769
   17    16 S   O    _OE1    17     1.22725   123.16053   -13.89431
   18    16 S   N    _N2_    18     1.38566   111.71091   166.73936
   19    18 S   H    _HN2    19     1.01600   119.02076     1.30581
   20    18 S   CT1  _CA2    20     1.46224   123.45609  -177.86742
   21    20 S   HC   _HA2    21     1.09727   109.43186   -14.99628
   22    20 S   C    _C2_    22     1.53386   108.19512  -130.76888
   23    22 S   O    _O2_    23     1.23004   122.28631  -144.83754
   24    20 S   CT   _CB2    32     1.53438   111.14786   107.19403
   25    24 S   HC   HB21    33     1.09512   109.42543    54.63124
   26    24 S   HC   HB22    34     1.09510   110.71795   172.89347
   27    22 S   N    _N3_    24     1.38522   113.30478    42.48323
   28    27 S   H    _HN3    25     1.01530   118.92578    -0.49772
   29    24 S   S    _SG2    35     1.82982   111.67381   -68.04063
   30    27 S   CT   _CA3    26     1.45452   123.39356   175.04453
   31    30 S   HC   HA31    27     1.09527   109.15737    25.70258
   32    30 S   HC   HA32    28     1.09492   107.13376   142.71011
   33    29 S   CTHO _C7_    36     1.83843   100.53536   140.94041
   34    33 S   F    _F7_    37     1.36443   107.92916  -176.38442
   35    30 S   CO3  _C3_    29     1.52941   113.20453   -97.70943
   36    35 S   O2Z  _O31    30     1.26396   115.45366   -42.80895
   37    35 S   O2Z  _O32    31     1.26362   114.94488   138.12703
   38    33 S   CT   _C6_    38     1.53215   110.57028    65.39793
   39    38 S   F    _F6_    39     1.35968   110.16177    52.93256
   40    38 S   Cl   _CL9    40     1.78676   111.23304   172.48300
   41    38 S   HC   _H15    41     1.09379   112.39691   -68.24934
   42    33 S   OS   _O5_    42     1.43360   112.26060   -56.50923
   43    42 S   CT   _C5_    43     1.42571   114.15124   -81.22919
   44    43 S   HC   _H13    44     1.09508   109.67455   -64.68624
   45    43 S   HC   _H14    45     1.09455   110.65068    55.82671
   46    43 S   CT   _C4_    46     1.51603   108.10290   175.92388
   47    46 S   HC   _H10    47     1.09503   110.59714   -59.53549
   48    46 S   HC   _H11    48     1.09501   110.62257    58.70755
   49    46 S   HC   _H12    49     1.09332   110.92033   179.56210
  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   8   5   4   3
  10   6   2   1   1   5   3   2   1   7   6   5   4   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    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  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42    43    44    45    46  
   38    39    40    41    42    43  
   36    37  
   37  
    0  
   39    40    41    42    43  
   40    41    42  
   41    42  
   42  
   43    44    45    46    47    48    49  
   44    45    46    47    48    49  
   45    46    47    48    49  
   46    47    48    49  
   47    48    49  
   48    49  
   49  
    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  -0.316400   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   0.613800   1.9750   1.7500   0.005000000  -0.741685710
   34   2.9400   0.0610  -0.269000   2.4980   2.2250   0.001000000   0.985400000
   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   0.127500   1.9750   1.7500   0.005000000  -0.741685710
   39   2.9500   0.0530  -0.151400   2.4980   2.2250   0.001000000   0.985400000
   40   3.4000   0.3000  -0.135800   2.1950   1.9500   0.001000000   0.320982824
   41   2.5000   0.0300   0.159700   1.4250   1.2500   0.008598240   0.268726247
   42   2.9000   0.1400  -0.391800   1.5900   1.4000   0.020110767  -0.896042159
   43   3.5000   0.0660   0.135900   1.9750   1.7500   0.005000000  -0.741685710
   44   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   45   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   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
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   455.000  1.355
   33    38   268.000  1.529
   33    42   470.000  1.351
   38    39   367.000  1.332
   38    40   245.000  1.781
   38    41   340.000  1.090
   42    43   320.000  1.410
   43    44   340.000  1.090
   43    45   340.000  1.090
   43    46   268.000  1.529
   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    90.00000  110.13500
   29    33    38    75.00000  111.63000
   29    33    42    85.00000  114.68000
   33    38    39    50.00000  109.50000
   33    38    40    69.00000  109.80000
   33    38    41    37.50000  110.70000
   33    42    43    90.00000  114.19400
   38    33    34    50.00000  109.50000
   40    38    39    90.00000  108.90000
   41    38    39    40.00000  107.00000
   41    38    40    51.00000  107.60000
   42    33    34   110.00000  110.36100
   42    33    38    50.00000  109.50000
   42    43    44    35.00000  109.50000
   42    43    45    35.00000  109.50000
   42    43    46    50.00000  109.50000
   43    46    47    37.50000  110.70000
   43    46    48    37.50000  110.70000
   43    46    49    37.50000  110.70000
   45    43    44    33.00000  107.80000
   46    43    44    37.50000  110.70000
   46    43    45    37.50000  110.70000
   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   0.01700  1.0 1.0
   24    29    33    34  -0.23550 -1.0 2.0
   24    29    33    34   0.21350  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   0.13850  1.0 1.0
   24    29    33    42  -1.34450 -1.0 2.0
   24    29    33    42   0.57400  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   0.56750  1.0 1.0
   29    33    38    39  -0.07550 -1.0 2.0
   29    33    38    39   0.20000  1.0 3.0
   29    33    38    40   0.56750  1.0 1.0
   29    33    38    40  -0.07550 -1.0 2.0
   29    33    38    40   0.20000  1.0 3.0
   29    33    38    41   0.15000  1.0 3.0
   29    33    42    43   0.14700  1.0 1.0
   29    33    42    43  -1.16150 -1.0 2.0
   29    33    42    43   0.48700  1.0 3.0
   33    42    43    44   0.37050  1.0 3.0
   33    42    43    45   0.37050  1.0 3.0
   33    42    43    46   0.06250  1.0 1.0
   33    42    43    46  -0.01100 -1.0 2.0
   33    42    43    46   0.28050  1.0 3.0
   34    33    38    39   0.30100  1.0 1.0
   34    33    38    39  -1.35950 -1.0 2.0
   34    33    38    39   0.36700  1.0 3.0
   34    33    38    40   0.56750  1.0 1.0
   34    33    38    40  -0.07550 -1.0 2.0
   34    33    38    40   0.20000  1.0 3.0
   34    33    38    41   0.22100  1.0 3.0
   34    33    42    43   1.72650  1.0 1.0
   34    33    42    43  -1.38700 -1.0 2.0
   34    33    42    43   0.33550  1.0 3.0
   38    33    42    43   0.06250  1.0 1.0
   38    33    42    43  -0.01100 -1.0 2.0
   38    33    42    43   0.28050  1.0 3.0
   42    33    38    39   0.51850  1.0 1.0
   42    33    38    39  -0.72850 -1.0 2.0
   42    33    38    40   0.56750  1.0 1.0
   42    33    38    40  -0.07550 -1.0 2.0
   42    33    38    40   0.20000  1.0 3.0
   42    33    38    41   0.23400  1.0 3.0
   42    43    46    47   0.23400  1.0 3.0
   42    43    46    48   0.23400  1.0 3.0
   42    43    46    49   0.23400  1.0 3.0
   44    43    46    47   0.15000  1.0 3.0
   44    43    46    48   0.15000  1.0 3.0
   44    43    46    49   0.15000  1.0 3.0
   45    43    46    47   0.15000  1.0 3.0
   45    43    46    48   0.15000  1.0 3.0
   45    43    46    49   0.15000  1.0 3.0
IPHI
    9     5     7     8  10.50000 -1.0 2.0
   13    18    16    17  10.50000 -1.0 2.0
   19    16    18    20   1.00000 -1.0 2.0
   20    27    22    23  10.50000 -1.0 2.0
   28    22    27    30   1.00000 -1.0 2.0
   37    30    35    36  10.50000 -1.0 2.0
END
