* LIGAND DATABASE FILE (OPLS2005)
*
001      49    48     86    116     244
    1     0 S   NP   _N1_     1    29.24056    94.60463   -23.02314
    2     1 S   H    _HN1     2     1.02949    82.38527    13.42119
    3     1 S   H    _H1_     3     1.02830    27.49769   167.34226
    4     1 S   H    _H2_     4     1.02788   105.49439   -93.60695
    5     1 S   CT   _CA1     5     1.50104   132.71772   124.26209
    6     5 S   HC   _HA1     6     1.09571   105.19835    78.93209
    7     5 S   CO3  _C1_     7     1.53784   112.47917   -41.33624
    8     7 S   O2Z  _O11     8     1.26372   115.00559   -42.50567
    9     7 S   O2Z  _O12     9     1.26237   114.94663   136.65981
   10     5 S   CT   _CB1    10     1.53081   107.43959  -163.05393
   11    10 S   HC   HB11    11     1.09834   109.39734   -49.53790
   12    10 S   HC   HB12    12     1.09812   110.44571    67.08116
   13    10 S   CT   _CG1    13     1.52995   112.58910  -170.49349
   14    13 S   HC   HG11    14     1.09577   110.66970   -65.66016
   15    13 S   HC   HG12    15     1.09669   109.76019    53.58099
   16    13 S   C    _CD1    16     1.51776   112.17843   174.08096
   17    16 S   O    _OE1    17     1.22749   123.29395     8.55956
   18    16 S   N    _N2_    18     1.38657   111.73890  -171.67855
   19    18 S   H    _HN2    19     1.01590   118.96469     1.77718
   20    18 S   CT1  _CA2    20     1.46078   123.34903   177.14652
   21    20 S   HC   _HA2    21     1.09580   109.26719     4.20431
   22    20 S   C    _C2_    22     1.53586   108.86783  -110.78645
   23    22 S   O    _O2_    23     1.23056   122.24155  -148.31822
   24    20 S   CT   _CB2    32     1.53270   111.71034   126.68102
   25    24 S   HC   HB21    33     1.09662   109.67978    61.60966
   26    24 S   HC   HB22    34     1.09566   110.83975   178.66881
   27    22 S   N    _N3_    24     1.38308   113.73441    39.20588
   28    27 S   H    _HN3    25     1.01566   119.63278    -3.37075
   29    24 S   S    _SG2    35     1.83109   114.98674   -58.37415
   30    27 S   CT   _CA3    26     1.45285   123.25371   177.07517
   31    30 S   HC   HA31    27     1.09547   107.54091   -64.18615
   32    30 S   HC   HA32    28     1.09555   107.96947    52.27634
   33    29 S   CT   _C4_    36     1.81867   100.52428   -58.65561
   34    33 S   HC   _H3_    37     1.09354   107.39227  -168.04164
   35    33 S   HC   _H4_    38     1.09398   108.53860    74.94331
   36    30 S   CO3  _C3_    29     1.52973   114.01366   174.27039
   37    36 S   O2Z  _O31    30     1.26387   116.04029     0.15826
   38    36 S   O2Z  _O32    31     1.26419   114.42848  -179.79923
   39    33 S   OS   _O5_    39     1.42283   111.84223   -48.34836
   40    39 S   CT   _C5_    40     1.43356   114.23556   160.48710
   41    40 S   HC   _H15    41     1.09640   109.48613   -47.22622
   42    40 S   CT   _C6_    42     1.51880   111.70136    74.87598
   43    42 S   F    _F6_    43     1.35137   111.33755   -65.74962
   44    42 S   F    _F7_    44     1.34970   111.80434    54.79767
   45    42 S   F    _F8_    45     1.35176   111.17046   175.22751
   46    40 S   CT   _C7_    46     1.51798   106.96556  -164.17655
   47    46 S   F    _F9_    47     1.35106   111.30852   177.00585
   48    46 S   F    _F10    48     1.35289   110.65214    57.98472
   49    46 S   F    _F11    49     1.34957   112.00714   -62.20240
  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   5   5   4   3
   7   3   2   2   1   1  10   9   8   7   3   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    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  
   31    32    36    37    38  
   32    36    37    38  
   36    37    38  
   34    35    39    40    41    42    46  
   35    39    40  
   39    40  
   37    38  
   38  
    0  
   40    41    42    43    44    45    46    47    48    49  
   41    42    43    44    45    46    47    48    49  
   42    43    44    45    46    47    48    49  
   43    44    45    46    47    48    49  
   44    45    46  
   45    46  
   46  
   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   0.288900   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.030000   1.4250   1.2500   0.008598240   0.268726247
   35   2.5000   0.0300   0.030000   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   2.9000   0.1400  -0.400000   1.5900   1.4000   0.020110767  -0.896042159
   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   3.2500   0.0620   0.617100   1.9750   1.7500   0.005000000  -0.741685710
   43   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   44   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   45   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   46   3.2500   0.0620   0.617100   1.9750   1.7500   0.005000000  -0.741685710
   47   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   48   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
   49   2.9400   0.0610  -0.205700   2.4980   2.2250   0.001000000   0.985400000
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   320.000  1.410
   39    40   320.000  1.410
   40    41   340.000  1.090
   40    42   268.000  1.529
   40    46   268.000  1.529
   42    43   367.000  1.332
   42    44   367.000  1.332
   42    45   367.000  1.332
   46    47   367.000  1.332
   46    48   367.000  1.332
   46    49   367.000  1.332
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    85.00000  114.68000
   33    39    40    60.00000  109.50000
   35    33    34    33.00000  107.80000
   39    33    34    35.00000  109.50000
   39    33    35    35.00000  109.50000
   39    40    41    35.00000  109.50000
   39    40    42    50.00000  109.50000
   39    40    46    50.00000  109.50000
   40    42    43    50.00000  109.50000
   40    42    44    50.00000  109.50000
   40    42    45    50.00000  109.50000
   40    46    47    50.00000  109.50000
   40    46    48    50.00000  109.50000
   40    46    49    50.00000  109.50000
   42    40    41    37.50000  110.70000
   44    42    43    77.00000  109.10000
   45    42    43    77.00000  109.10000
   45    42    44    77.00000  109.10000
   46    40    41    37.50000  110.70000
   46    40    42    58.35000  112.70000
   48    46    47    77.00000  109.10000
   49    46    47    77.00000  109.10000
   49    46    48    77.00000  109.10000
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   0.13850  1.0 1.0
   24    29    33    39  -1.34450 -1.0 2.0
   24    29    33    39   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    39    40   0.14700  1.0 1.0
   29    33    39    40  -1.16150 -1.0 2.0
   29    33    39    40   0.48700  1.0 3.0
   33    39    40    41   0.37050  1.0 3.0
   33    39    40    42   0.06250  1.0 1.0
   33    39    40    42  -0.01100 -1.0 2.0
   33    39    40    42   0.28050  1.0 3.0
   33    39    40    46   0.06250  1.0 1.0
   33    39    40    46  -0.01100 -1.0 2.0
   33    39    40    46   0.28050  1.0 3.0
   34    33    39    40   0.37050  1.0 3.0
   35    33    39    40   0.37050  1.0 3.0
   39    40    42    43   0.51850  1.0 1.0
   39    40    42    43  -0.72850 -1.0 2.0
   39    40    42    44   0.51850  1.0 1.0
   39    40    42    44  -0.72850 -1.0 2.0
   39    40    42    45   0.51850  1.0 1.0
   39    40    42    45  -0.72850 -1.0 2.0
   39    40    46    47   0.51850  1.0 1.0
   39    40    46    47  -0.72850 -1.0 2.0
   39    40    46    48   0.51850  1.0 1.0
   39    40    46    48  -0.72850 -1.0 2.0
   39    40    46    49   0.51850  1.0 1.0
   39    40    46    49  -0.72850 -1.0 2.0
   41    40    42    43   0.22100  1.0 3.0
   41    40    42    44   0.22100  1.0 3.0
   41    40    42    45   0.22100  1.0 3.0
   41    40    46    47   0.22100  1.0 3.0
   41    40    46    48   0.22100  1.0 3.0
   41    40    46    49   0.22100  1.0 3.0
   42    40    46    47   0.39650  1.0 1.0
   42    40    46    47  -0.18350 -1.0 2.0
   42    40    46    47   0.41450  1.0 3.0
   42    40    46    48   0.39650  1.0 1.0
   42    40    46    48  -0.18350 -1.0 2.0
   42    40    46    48   0.41450  1.0 3.0
   42    40    46    49   0.39650  1.0 1.0
   42    40    46    49  -0.18350 -1.0 2.0
   42    40    46    49   0.41450  1.0 3.0
   46    40    42    43   0.39650  1.0 1.0
   46    40    42    43  -0.18350 -1.0 2.0
   46    40    42    43   0.41450  1.0 3.0
   46    40    42    44   0.39650  1.0 1.0
   46    40    42    44  -0.18350 -1.0 2.0
   46    40    42    44   0.41450  1.0 3.0
   46    40    42    45   0.39650  1.0 1.0
   46    40    42    45  -0.18350 -1.0 2.0
   46    40    42    45   0.41450  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
   38    30    36    37  10.50000 -1.0 2.0
END
