* LIGAND DATABASE FILE (OPLS2005)
*
MSE      17    16     27     30      73
    1     0 M   N    _N__     1     1.32971   116.91280   -39.75730
    2     1 S   H    _H__     9     1.01000   120.00005    -0.70249
    3     1 M   CT1  _CA_     2     1.45723   120.70134   179.29724
    4     3 S   HC   _HA_    10     1.09000   109.49997    52.71247
    5     3 M   C    _C__     3     1.52965   109.32606   -68.72873
    6     5 S   O    _O__     4     1.23503   120.99692   139.05144
    7     3 S   CT   _CB_     5     1.53293   110.28715   169.82989
    8     7 S   HC   _HB2    11     1.09000   109.50006   -60.83563
    9     7 S   HC   _HB3    12     1.09000   109.50011    59.16446
   10     7 S   CT   _CG_     6     1.52742   114.98242   179.16444
   11    10 S   HC   _HG2    13     1.09000   109.50005  -179.26140
   12    10 S   HC   _HG3    14     1.09000   109.50002   -59.26135
   13    10 S   Se   SE__     7     1.95569   115.21853    60.73862
   14    13 S   CT   _CE_     8     1.91889    99.26834  -134.38855
   15    14 S   HC   _HE1    15     1.09000   109.49996   180.00000
   16    14 S   HC   _HE2    16     1.09000   109.49991   -60.00007
   17    14 S   HC   _HE3    17     1.09000   109.49994    60.00003
   9   4  10   6   5   1   7   5   4   7   3   2   4   3   2   1
   1
    3     5     6     7    10     2     4     8     9  
    4     3     5     7  
    5     6     7    10    13     4     8     9    11    12  
    8     9     5     6     7    10  
    6     7    10     8     9  
    7  
   10    13    14     8     9    11    12  
    9    11    12    10    13  
   11    12    10    13  
   13    14    11    12    15    16    17  
   12    13    14  
   13    14  
   14    15    16    17  
   15    16    17  
   16    17  
   17  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.8100   1.6000   0.054801302  -1.445846770
    2   0.5000   0.0300   0.3000   1.5900   1.4000   0.030040813  -0.651083722
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.005000000  -0.741685710
    4   2.5000   0.0300   0.0600   1.3810   1.2100   0.008598240   0.268726247
    5   3.7500   0.1050   0.5000   1.9250   1.7000   0.001000000  -0.126889456
    6   2.9600   0.2100  -0.5000   1.5250   1.4250   0.001000000  -1.480495490
    7   3.5000   0.0660  -0.1200   1.9750   1.7500   0.005000000  -0.741685710
    8   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
    9   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   10   3.5000   0.0660  -0.0182   1.9750   1.7500   0.005000000  -0.741685710
   11   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   12   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   13   3.6500   0.5600  -0.2036   2.0575   1.8250   0.005000000   0.000000000
   14   3.5000   0.0660  -0.0782   1.9750   1.7500   0.005000000  -0.741685710
   15   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   16   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
   17   2.5000   0.0300   0.0600   1.4250   1.2500   0.008598240   0.268726247
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   317.000  1.522
    3     7   268.000  1.529
    3     4   340.000  1.090
    5     6   570.000  1.229
    7    10   268.000  1.529
    7     8   340.000  1.090
    7     9   340.000  1.090
   10    13   222.000  1.968
   10    11   340.000  1.090
   10    12   340.000  1.090
   13    14   222.000  1.968
   14    15   340.000  1.090
   14    16   340.000  1.090
   14    17   340.000  1.090
THET
    1     3     5    63.00000  110.10000
    1     3     7    80.00000  109.70000
    1     3     4    35.00000  109.50000
    3     5     6    80.00000  120.40000
    3     7    10    58.35000  112.70000
    3     7     8    37.50000  110.70000
    3     7     9    37.50000  110.70000
    7     3     5    63.00000  111.10000
    7    10    13    65.00000  111.00000
    7    10    11    37.50000  110.70000
    7    10    12    37.50000  110.70000
   10    13    14    62.00000   98.90000
   13    14    15    35.00000  109.50000
   13    14    16    35.00000  109.50000
   13    14    17    35.00000  109.50000
    2     1     3    38.00000  118.40000
    4     3     5    35.00000  109.50000
    4     3     7    37.50000  110.70000
    8     7    10    37.50000  110.70000
    9     7    10    37.50000  110.70000
    9     7     8    33.00000  107.80000
   11    10    13    35.00000  109.50000
   12    10    13    35.00000  109.50000
   12    10    11    33.00000  107.80000
   16    14    15    33.00000  107.80000
   17    14    15    33.00000  107.80000
   17    14    16    33.00000  107.80000
PHI
    1     3     5     6   0.00000  1.0 1.0
    1     3     7    10   0.42250  1.0 1.0
    1     3     7    10  -0.48100 -1.0 2.0
    1     3     7    10   0.35650  1.0 3.0
    1     3     7     8   0.23200  1.0 3.0
    1     3     7     9   0.23200  1.0 3.0
    3     7    10    13   0.56750  1.0 1.0
    3     7    10    13  -0.07550 -1.0 2.0
    3     7    10    13   0.20000  1.0 3.0
    3     7    10    11   0.15000  1.0 3.0
    3     7    10    12   0.15000  1.0 3.0
    5     3     7    10  -0.84850  1.0 1.0
    5     3     7    10  -0.22800 -1.0 2.0
    5     3     7    10   0.29250  1.0 3.0
    5     3     7     8  -0.03800  1.0 3.0
    5     3     7     9  -0.03800  1.0 3.0
    7     3     5     6   0.00000  1.0 1.0
    7    10    13    14   0.00000  1.0 1.0
   10    13    14    15   0.00000  1.0 1.0
   10    13    14    16   0.00000  1.0 1.0
   10    13    14    17   0.00000  1.0 1.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     7   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5     6   0.00000  1.0 1.0
    4     3     7    10   0.15000  1.0 3.0
    4     3     7     8   0.15000  1.0 3.0
    4     3     7     9   0.15000  1.0 3.0
    8     7    10    13   0.15000  1.0 3.0
    8     7    10    11   0.15000  1.0 3.0
    8     7    10    12   0.15000  1.0 3.0
    9     7    10    13   0.15000  1.0 3.0
    9     7    10    11   0.15000  1.0 3.0
    9     7    10    12   0.15000  1.0 3.0
   11    10    13    14   0.00000  1.0 1.0
   12    10    13    14   0.00000  1.0 1.0
IPHI
END
