* LIGAND DATABASE FILE (OPLS2001)
*
MIS      25    24     41     48     113
    1     0 M   N    _N__     1     1.32232   117.61283   -16.93624
    2     1 S   H    _H__    14     1.01015   120.02883     4.01093
    3     1 M   CT1  _CA_     2     1.47015   124.63241  -175.96527
    4     3 S   HC   _HA_    15     1.09009   109.50063    70.27839
    5     3 S   CT   _CB_     3     1.52010   112.99296  -169.62500
    6     3 M   C    _C__    12     1.51420   111.06196   -49.51099
    7     6 S   O    _O__    13     1.21153   120.04673   -40.67634
    8     5 S   HC   1HB_    16     1.09022   109.51588    50.03380
    9     5 S   HC   2HB_    17     1.08984   109.48767   170.06083
   10     5 S   OS   _OG_     4     1.41907   109.12000   -69.93432
   11    10 S   P    _P__     5     1.54697   123.39343   106.11959
   12    11 S   O2Z  _O1P     6     1.38271   111.05930   -32.05070
   13    11 S   OS   _O2P     7     1.49412    99.79159    85.93402
   14    13 S   HO   _H2P    18     0.95985   109.48462  -179.98022
   15    11 S   OS   _O3P     8     1.49712   104.67309  -160.87051
   16    15 S   CT   _C1_     9     1.42783   131.16950    70.44120
   17    16 S   HC   _H1_    19     1.08986   109.48696    17.52464
   18    16 S   CT   _C2_    10     1.54661   108.10978   145.07076
   19    18 S   HC   1H2_    20     1.09005   109.49990   179.98022
   20    18 S   HC   2H2_    21     1.08978   109.50316   -60.00019
   21    18 S   HC   3H2_    22     1.08993   109.48921    60.00997
   22    16 S   CT   _C3_    11     1.47206   118.65216   -87.37042
   23    22 S   HC   1H3_    23     1.08979   109.48766  -180.00000
   24    22 S   HC   2H3_    24     1.09005   109.48037   -60.01765
   25    22 S   HC   3H3_    25     1.09014   109.47327    60.00441
   9   4   8   6   9   4   1   3   2   6   8   4   3   1  10   9
   8   7   3   2   1   3   2   1   1
    3     5    10     6     7     2     4     8     9  
    4     3     5     6  
    5    10    11     6     7     4     8     9  
    8     9     5     6     7    10  
   10    11    12    13    15     6     7     8     9  
    7     8     9    10  
    0  
    9    10    11  
   10    11  
   11    12    13    15    16    14  
   12    13    15    16    18    22    14    17  
   13    15    16    14  
   15    16    14  
   15  
   16    18    22    17    19    20    21    23    24    25  
   18    22    17    19    20    21    23    24    25  
   19    20    21    23    24    25    18    22  
   22    19    20    21    23    24    25  
   20    21    22  
   21    22  
   22  
   23    24    25  
   24    25  
   25  
    0  
NBON
    1   3.2500   0.1700  -0.5000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.0000   0.0000   0.3000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.1400   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
    5   3.5000   0.0660   0.2700   1.9750   1.7500   0.000085900  -0.754493700
    6   3.7500   0.1050   0.5000   2.1120   1.8750  -0.026933700  -0.722204000
    7   2.9600   0.2100  -0.5000   1.6780   1.4800   0.010478200   0.635855300
    8   2.5000   0.0300  -0.0300   1.4250   1.2500   0.008394800   0.285390400
    9   2.5000   0.0300  -0.0300   1.4250   1.2500   0.008394800   0.285390400
   10   2.9000   0.1400  -0.6000   1.5900   1.4000   0.065636400  -1.096808200
   11   3.7400   0.2000   1.5125   2.1070   1.8700   0.005000000   0.000000000
   12   3.1500   0.2000  -0.4200   1.7830   1.5750   0.005000000   0.000000000
   13   2.9000   0.1400  -0.6225   1.5900   1.4000   0.065636400  -1.096808200
   14   0.0000   0.0000   0.3100   0.9960   0.8600   0.079817800  -1.129220000
   15   2.9000   0.1400  -0.6000   1.5900   1.4000   0.065636400  -1.096808200
   16   3.5000   0.0660   0.2400   1.9750   1.7500   0.000085900  -0.754493700
   17   2.5000   0.0300  -0.0300   1.4250   1.2500   0.008394800   0.285390400
   18   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   19   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   20   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   21   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   22   3.5000   0.0660  -0.1800   1.9750   1.7500   0.000085900  -0.754493700
   23   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   24   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
   25   2.5000   0.0300   0.0600   1.4250   1.2500   0.008394800   0.285390400
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
    3     5   268.000  1.529
    3     6   317.000  1.522
    3     4   340.000  1.090
    5    10   320.000  1.410
    5     8   340.000  1.090
    5     9   340.000  1.090
   10    11   230.000  1.610
   11    12   525.000  1.480
   11    13   230.000  1.610
   11    15   230.000  1.610
   13    14   553.000  0.945
   15    16   320.000  1.410
   16    18   268.000  1.529
   16    22   268.000  1.529
   16    17   340.000  1.090
   18    19   340.000  1.090
   18    20   340.000  1.090
   18    21   340.000  1.090
   22    23   340.000  1.090
   22    24   340.000  1.090
   22    25   340.000  1.090
    6     7   570.000  1.229
THET
    1     3     5    80.00000  109.70000
    1     3     6    63.00000  110.10000
    1     3     4    35.00000  109.50000
    3     5    10    50.00000  109.50000
    3     5     8    37.50000  110.70000
    3     5     9    37.50000  110.70000
    3     6     7    80.00000  120.40000
    5    10    11   100.00000  120.50000
   10    11    12   100.00000  108.23000
   10    11    13    45.00000  102.60000
   10    11    15    45.00000  102.60000
   11    13    14    45.00000  108.50000
   11    15    16   100.00000  120.50000
   13    11    12   100.00000  108.23000
   15    11    12   100.00000  108.23000
   15    11    13    45.00000  102.60000
   15    16    18    50.00000  109.50000
   15    16    22    50.00000  109.50000
   15    16    17    35.00000  109.50000
   16    18    19    37.50000  110.70000
   16    18    20    37.50000  110.70000
   16    18    21    37.50000  110.70000
   16    22    23    37.50000  110.70000
   16    22    24    37.50000  110.70000
   16    22    25    37.50000  110.70000
   22    16    18    58.35000  112.70000
    6     3     5    63.00000  111.10000
    2     1     3    38.00000  118.40000
    4     3     5    37.50000  110.70000
    4     3     6    35.00000  109.50000
    8     5    10    35.00000  109.50000
    9     5    10    35.00000  109.50000
    9     5     8    33.00000  107.80000
   17    16    18    37.50000  110.70000
   17    16    22    37.50000  110.70000
   20    18    19    33.00000  107.80000
   21    18    19    33.00000  107.80000
   21    18    20    33.00000  107.80000
   24    22    23    33.00000  107.80000
   25    22    23    33.00000  107.80000
   25    22    24    33.00000  107.80000
PHI
    1     3     5    10   3.14000  1.0 1.0
    1     3     5    10  -0.73350 -1.0 2.0
    1     3     5    10   1.01500  1.0 3.0
    1     3     5     8   0.23200  1.0 3.0
    1     3     5     9   0.23200  1.0 3.0
    1     3     6     7   0.00000  1.0 1.0
    3     5    10    11   1.49500 -1.0 2.0
    5     3     6     7   0.00000  1.0 1.0
    5    10    11    12   0.28100  1.0 3.0
    5    10    11    13   0.28100  1.0 3.0
    5    10    11    15   0.28100  1.0 3.0
   10    11    13    14   0.00000  1.0 1.0
   10    11    15    16   0.28100  1.0 3.0
   11    15    16    18   1.49500 -1.0 2.0
   11    15    16    22   1.49500 -1.0 2.0
   11    15    16    17   0.17850  1.0 3.0
   12    11    13    14   0.00000  1.0 1.0
   12    11    15    16   0.28100  1.0 3.0
   13    11    15    16   0.28100  1.0 3.0
   15    11    13    14   0.00000  1.0 1.0
   15    16    18    19   0.23400  1.0 3.0
   15    16    18    20   0.23400  1.0 3.0
   15    16    18    21   0.23400  1.0 3.0
   15    16    22    23   0.23400  1.0 3.0
   15    16    22    24   0.23400  1.0 3.0
   15    16    22    25   0.23400  1.0 3.0
   18    16    22    23   0.15000  1.0 3.0
   18    16    22    24   0.15000  1.0 3.0
   18    16    22    25   0.15000  1.0 3.0
   22    16    18    19   0.15000  1.0 3.0
   22    16    18    20   0.15000  1.0 3.0
   22    16    18    21   0.15000  1.0 3.0
    6     3     5    10  -3.09000  1.0 1.0
    6     3     5     8  -0.03800  1.0 3.0
    6     3     5     9  -0.03800  1.0 3.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     6   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
    4     3     5    10   0.23400  1.0 3.0
    4     3     5     8   0.15000  1.0 3.0
    4     3     5     9   0.15000  1.0 3.0
    4     3     6     7   0.00000  1.0 1.0
    8     5    10    11   0.17850  1.0 3.0
    9     5    10    11   0.17850  1.0 3.0
   17    16    18    19   0.15000  1.0 3.0
   17    16    18    20   0.15000  1.0 3.0
   17    16    18    21   0.15000  1.0 3.0
   17    16    22    23   0.15000  1.0 3.0
   17    16    22    24   0.15000  1.0 3.0
   17    16    22    25   0.15000  1.0 3.0
IPHI
END
