* LIGAND DATABASE FILE (OPLS2001)
*
CH6      40    41     68    103     193
    1     0 S   N    _N1_     1     1.34717   125.46215   -24.51459
    2     1 S   H    _H1_    24     1.00451   112.24770   179.60042
    3     1 S   CT   _C4_     6     1.46442   132.11652   -13.17922
    4     3 S   HC   _H9_    32     1.07431   111.21297    25.67092
    5     3 S   CT   _C3_     5     1.54519   109.87603   -85.57162
    6     5 S   HC   _H7_    30     1.08898   110.40204  -174.98171
    7     5 S   HC   _H8_    31     1.08779   107.13155    72.10669
    8     3 S   CA   _C5_     7     1.54620   116.57986   139.97316
    9     5 S   CT   _C2_     4     1.53538   117.66445   -48.76266
   10     9 S   HC   _H5_    28     1.08858   111.58007    42.61514
   11     9 S   HC   _H6_    29     1.08819   111.17786   -75.67701
   12     8 S   NZ   _N2_     8     1.27978   123.25755   160.00312
   13     9 S   S    _S1_     3     1.81586   109.71562   162.54785
   14    12 S   CM   _C13    17     1.37403   106.96032   163.11483
   15    13 S   CT   _C1_     2     1.79728    99.68160  -121.59625
   16    14 S   CM   _C12    16     1.35477   128.35677  -167.58597
   17    14 S   C    _C14    18     1.43907   108.57707     1.51207
   18    17 S   O    _O2_    19     1.23715   128.03452  -174.30202
   19    15 S   HC   _H2_    25     1.08920   109.92329   178.54613
   20    15 S   HC   _H3_    26     1.08867   111.75350   -60.56414
   21    15 S   HC   _H4_    27     1.08778   107.94297    58.82946
   22    16 S   HC   _H15    38     1.07788   117.16573   174.54124
   23    16 S   CA   _C11    15     1.47730   129.75489     1.26548
   24     8 S   N    _N3_    20     1.40566   123.60671   -34.59104
   25    23 S   CA   _C6_    10     1.41340   118.58544   178.05549
   26    25 S   HA   _H11    34     1.07980   121.07119     2.70458
   27    24 S   CT1  _C15    21     1.46938   128.27531    -1.62558
   28    27 S   HC   _H16    39     1.08737   110.09282  -145.49785
   29    27 S   HC   _H17    40     1.08359   111.48333   -29.24628
   30    25 S   CA   _C7_    11     1.40804   120.62460  -175.94324
   31    27 S   C    _C16    22     1.52248   113.62012    94.80853
   32    31 S   O    _O3_    23     1.22791   120.33157   167.01203
   33    30 S   HA   _H12    35     1.07796   120.31555   178.65128
   34    30 S   CA   _C8_    12     1.40430   120.22469     0.57027
   35    34 S   OH   _O1_     9     1.35840   119.93442   177.31934
   36    35 S   HO   _H10    33     0.94701   115.41711   165.25123
   37    34 S   CA   _C9_    13     1.39914   119.84106    -1.01220
   38    37 S   HA   _H13    36     1.07678   120.66055   178.67382
   39    23 S   CA   _C10    14     1.41189   123.26308     1.49933
   40    39 S   HA   _H14    37     1.07268   121.46142    -3.35001
  10   4  14   7  10   6   5  11   7   3   2   8   4   9   3  11
   8   2   2   1   1   3   9   5   8   4   4   3   2   7   1   1
   3   6   4   1   3   2   1   1
    9     5     3     8    12    24     2     6     7     4  
    4     3     5     8  
    8    12    14    17    24    27    10    11     6     7     4     5     9    13  
    5     6     7     8     9    12    24  
    8    12    24    10    11     6     7     9    13    15  
    7     8     9    10    11    13  
    8     9    10    11    13  
   12    16    14    17    18    24    27    31    28    29     9  
   19    20    21    10    11    13    15  
   11    13    15  
   13    15  
   23    16    14    17    18    24    27    22  
   19    20    21    15  
   17    18    24    27    22    16    23    25    39  
   19    20    21  
   17    18    24    26    40    22    23    25    30    37    39  
   18    24    27    31    22    28    29    23  
   24    27  
   20    21  
   21  
    0  
   23    25    39  
   26    33    38    40    25    30    34    37    39  
   27    31    32    28    29  
   30    34    37    39    26    33    40    35  
   33    30    34    39  
   31    32    28    29  
   29    31    32  
   31    32  
   34    37    39    36    33    38    35  
   32  
    0  
   34    35    37  
   37    39    36    38    40    35  
   37    39    36    38  
   37  
   39    38    40  
   40    39  
   40  
    0  
NBON
    1   3.2500   0.1700  -0.500000   1.9200   1.7000   0.168599800  -5.228863800
    2   0.0000   0.0000   0.300000   0.9960   0.8600   0.079817800  -1.129220000
    3   3.5000   0.0660   0.140000   1.9750   1.7500   0.000085900  -0.754493700
    4   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
    5   3.5000   0.0660  -0.120000   1.9750   1.7500   0.000085900  -0.754493700
    6   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
    7   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
    8   2.2500   0.0500   0.567500   2.0020   1.7750  -0.026970600   0.118943300
    9   3.5000   0.0660   0.047500   1.9750   1.7500   0.000085900  -0.754493700
   10   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   11   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   12   3.2000   0.1700  -0.567500   2.4700   2.2000   0.145336600 -18.837580000
   13   3.6000   0.3550  -0.335000   2.0300   1.8000   0.036234600  -1.946073900
   14   3.5500   0.0760   0.122500   2.0020   1.7750   0.026786700  -0.863053900
   15   3.5000   0.0660  -0.012500   1.9750   1.7500   0.000085900  -0.754493700
   16   3.5500   0.0760  -0.115000   2.0020   1.7750   0.026786700  -0.863053900
   17   3.7500   0.1050   0.500000   2.1120   1.8750  -0.026933700  -0.722204000
   18   2.9600   0.2100  -0.500000   1.6780   1.4800   0.010478200   0.635855300
   19   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   20   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   21   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   22   2.4200   0.0300   0.115000   1.4250   1.2500   0.008394800   0.285390400
   23   3.5500   0.0700   0.000000   2.0020   1.7750  -0.026970600   0.118943300
   24   3.2500   0.1700  -0.192500   1.9200   1.7000   0.168599800  -5.228863800
   25   3.5500   0.0700  -0.115000   2.0020   1.7750  -0.026970600   0.118943300
   26   2.4200   0.0300   0.115000   1.3810   1.2100   0.048476300  -0.590796200
   27   3.5000   0.0660  -0.050000   1.9750   1.7500   0.000085900  -0.754493700
   28   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   29   2.5000   0.0300   0.060000   1.4250   1.2500   0.008394800   0.285390400
   30   3.5500   0.0700  -0.115000   2.0020   1.7750  -0.026970600   0.118943300
   31   3.7500   0.1050   0.500000   2.1120   1.8750  -0.026933700  -0.722204000
   32   2.9600   0.2100  -0.500000   1.6780   1.4800   0.010478200   0.635855300
   33   2.4200   0.0300   0.115000   1.3810   1.2100   0.048476300  -0.590796200
   34   3.5500   0.0700   0.150000   2.0020   1.7750  -0.026970600   0.118943300
   35   3.0700   0.1700  -0.585000   1.7660   1.5600   0.009360800   0.302472000
   36   0.0000   0.0000   0.435000   0.9960   0.8600   0.079817800  -1.129220000
   37   3.5500   0.0700  -0.115000   2.0020   1.7750  -0.026970600   0.118943300
   38   2.4200   0.0300   0.115000   1.3810   1.2100   0.048476300  -0.590796200
   39   3.5500   0.0700  -0.115000   2.0020   1.7750  -0.026970600   0.118943300
   40   2.4200   0.0300   0.115000   1.3810   1.2100   0.048476300  -0.590796200
BOND
    1     3   337.000  1.449
    1     2   434.000  1.010
   15    13   222.000  1.810
   15    19   340.000  1.090
   15    20   340.000  1.090
   15    21   340.000  1.090
   13     9   222.000  1.810
    9     5   268.000  1.529
    9    10   340.000  1.090
    9    11   340.000  1.090
    5     3   268.000  1.529
    5     6   340.000  1.090
    5     7   340.000  1.090
    3     8   317.000  1.510
    3     4   340.000  1.090
    8    12   500.000  1.261
    8    24   427.000  1.381
   12    14   500.000  1.374
   35    34   450.000  1.364
   35    36   553.000  0.945
   25    30   469.000  1.400
   25    23   469.000  1.400
   25    26   367.000  1.080
   30    34   469.000  1.400
   30    33   367.000  1.080
   34    37   469.000  1.400
   37    39   469.000  1.400
   37    38   367.000  1.080
   39    23   469.000  1.400
   39    40   367.000  1.080
   23    16   427.000  1.433
   16    14   549.000  1.340
   16    22   340.000  1.080
   14    17   410.000  1.444
   17    18   570.000  1.229
   17    24   490.000  1.335
   24    27   337.000  1.449
   27    31   317.000  1.522
   27    28   340.000  1.090
   27    29   340.000  1.090
   31    32   570.000  1.229
THET
    1     3     5    80.00000  109.70000
    1     3     8    80.00000  109.70000
    1     3     4    35.00000  109.50000
   15    13     9    62.00000   98.90000
   13     9     5    50.00000  114.70000
   13     9    10    35.00000  109.50000
   13     9    11    35.00000  109.50000
    9     5     3    58.35000  112.70000
    9     5     6    37.50000  110.70000
    9     5     7    37.50000  110.70000
    5     3     8    63.00000  114.00000
    5     3     4    37.50000  110.70000
    3     8    12    70.00000  120.00000
    3     8    24    80.00000  109.70000
    8    12    14    50.00000  120.50000
    8    24    17    50.00000  121.90000
    8    24    27    50.00000  118.00000
   12    14    16    70.00000  121.20000
   12    14    17    70.00000  121.20000
   35    34    30    70.00000  120.00000
   35    34    37    70.00000  120.00000
   25    30    34    63.00000  120.00000
   25    30    33    35.00000  120.00000
   25    23    39    63.00000  120.00000
   25    23    16    70.00000  124.00000
   30    34    37    63.00000  120.00000
   34    37    39    63.00000  120.00000
   34    37    38    35.00000  120.00000
   37    39    23    63.00000  120.00000
   37    39    40    35.00000  120.00000
   39    23    16    70.00000  124.00000
   23    25    30    63.00000  120.00000
   23    16    14    85.00000  117.00000
   23    16    22    35.00000  123.30000
   16    14    17    70.00000  118.70000
   14    17    18    80.00000  125.30000
   14    17    24    70.00000  115.50000
   17    24    27    50.00000  121.90000
   24     8    12    70.00000  124.10000
   24    17    18    80.00000  122.90000
   24    27    31    63.00000  110.10000
   24    27    28    35.00000  109.50000
   24    27    29    35.00000  109.50000
   27    31    32    80.00000  120.40000
    2     1     3    38.00000  118.40000
   19    15    13    35.00000  109.50000
   20    15    13    35.00000  109.50000
   20    15    19    33.00000  107.80000
   21    15    13    35.00000  109.50000
   21    15    19    33.00000  107.80000
   21    15    20    33.00000  107.80000
   10     9     5    37.50000  110.70000
   11     9     5    37.50000  110.70000
   11     9    10    33.00000  107.80000
    6     5     3    37.50000  110.70000
    7     5     3    37.50000  110.70000
    7     5     6    33.00000  107.80000
    4     3     8    35.00000  109.50000
   36    35    34    35.00000  113.00000
   26    25    30    35.00000  120.00000
   26    25    23    35.00000  120.00000
   33    30    34    35.00000  120.00000
   38    37    39    35.00000  120.00000
   40    39    23    35.00000  120.00000
   22    16    14    35.00000  120.00000
   28    27    31    35.00000  109.50000
   29    27    31    35.00000  109.50000
   29    27    28    33.00000  107.80000
PHI
    1     3     8    12   0.90800  1.0 1.0
    1     3     8    12   0.61100 -1.0 2.0
    1     3     8    12   0.79050  1.0 3.0
    1     3     8    24   0.90800  1.0 1.0
    1     3     8    24   0.61100 -1.0 2.0
    1     3     8    24   0.79050  1.0 3.0
   15    13     9     5   0.46250  1.0 1.0
   15    13     9     5  -0.28800 -1.0 2.0
   15    13     9     5   0.33850  1.0 3.0
   15    13     9    10   0.32350  1.0 3.0
   15    13     9    11   0.32350  1.0 3.0
   13     9     5     3   1.30950  1.0 1.0
   13     9     5     3  -0.31000 -1.0 2.0
   13     9     5     3   0.12900  1.0 3.0
   13     9     5     6   0.22600  1.0 3.0
   13     9     5     7   0.22600  1.0 3.0
    9     5     3     1   0.98200  1.0 1.0
    9     5     3     1   0.32950  1.0 3.0
    9     5     3     8   0.65000  1.0 1.0
    9     5     3     8  -0.02500 -1.0 2.0
    9     5     3     8   0.10000  1.0 3.0
    9     5     3     4   0.15000  1.0 3.0
    5     3     8    12   1.18300  1.0 1.0
    5     3     8    12  -0.13100 -1.0 2.0
    5     3     8    12   0.25250  1.0 3.0
    5     3     8    24   0.98200  1.0 1.0
    5     3     8    24   0.32950  1.0 3.0
    3     8    12    14   1.40000 -1.0 2.0
    3     8    24    17  -0.69800  1.0 1.0
    3     8    24    17  -0.21350 -1.0 2.0
    3     8    24    27   1.15000  1.0 1.0
    3     8    24    27   3.04450 -1.0 2.0
    8    12    14    16   1.52500 -1.0 2.0
    8    12   -14    17   1.52500 -1.0 2.0
    8    24    27    31  -1.18250  1.0 1.0
    8    24    27    31   0.45600 -1.0 2.0
    8    24    27    31  -0.42500  1.0 3.0
    8    24    27    28   0.00000  1.0 1.0
    8    24    27    29   0.00000  1.0 1.0
   12     8   -24    17   3.96800 -1.0 2.0
   12     8    24    27   3.96800 -1.0 2.0
   12    14    17    18   0.41000 -1.0 2.0
   12    14   -17    24   3.50000 -1.0 2.0
   35    34    37    39   3.62500 -1.0 2.0
   35    34    37    38   3.62500 -1.0 2.0
   25    30    34    35   3.62500 -1.0 2.0
   25    30    34    37   3.62500 -1.0 2.0
   25    23    16    14   0.62050  1.0 1.0
   25    23    16    14   1.67650 -1.0 2.0
   25    23    16    14  -0.14300  1.0 3.0
   25    23    16    22   0.00000  1.0 1.0
   30    25    23    39   3.62500 -1.0 2.0
   30    25    23    16   3.62500 -1.0 2.0
   30    34   -37    39   3.62500 -1.0 2.0
   30    34    37    38   3.62500 -1.0 2.0
   34    37    39    23   3.62500 -1.0 2.0
   34    37    39    40   3.62500 -1.0 2.0
   37    39   -23    25   3.62500 -1.0 2.0
   37    39    23    16   3.62500 -1.0 2.0
   39    23    16    14   0.62050  1.0 1.0
   39    23    16    14   1.67650 -1.0 2.0
   39    23    16    14  -0.14300  1.0 3.0
   39    23    16    22   0.00000  1.0 1.0
   23    25   -30    34   3.62500 -1.0 2.0
   23    25    30    33   3.62500 -1.0 2.0
   23    16    14    12   7.00000 -1.0 2.0
   23    16    14    17   7.00000 -1.0 2.0
   16    14    17    18   1.25000  1.0 1.0
   16    14    17    18   3.00000 -1.0 2.0
   16    14    17    24   0.55000 -1.0 2.0
   14    17   -24     8   1.15000  1.0 1.0
   14    17   -24     8   3.04450 -1.0 2.0
   14    17    24    27   1.15000  1.0 1.0
   14    17    24    27   3.04450 -1.0 2.0
   17    24    27    31  -1.18250  1.0 1.0
   17    24    27    31   0.45600 -1.0 2.0
   17    24    27    31  -0.42500  1.0 3.0
   17    24    27    28   0.00000  1.0 1.0
   17    24    27    29   0.00000  1.0 1.0
   18    17    24     8   3.04450 -1.0 2.0
   18    17    24    27   3.04450 -1.0 2.0
   24     8   -12    14   1.82550 -1.0 2.0
   24    27    31    32   0.00000  1.0 1.0
    2     1     3     5   0.00000  1.0 1.0
    2     1     3     8   0.00000  1.0 1.0
    2     1     3     4   0.00000  1.0 1.0
   19    15    13     9   0.32350  1.0 3.0
   20    15    13     9   0.32350  1.0 3.0
   21    15    13     9   0.32350  1.0 3.0
   10     9     5     3   0.15000  1.0 3.0
   10     9     5     6   0.15000  1.0 3.0
   10     9     5     7   0.15000  1.0 3.0
   11     9     5     3   0.15000  1.0 3.0
   11     9     5     6   0.15000  1.0 3.0
   11     9     5     7   0.15000  1.0 3.0
    6     5     3     1   0.23200  1.0 3.0
    6     5     3     8   0.23100  1.0 3.0
    6     5     3     4   0.15000  1.0 3.0
    7     5     3     1   0.23200  1.0 3.0
    7     5     3     8   0.23100  1.0 3.0
    7     5     3     4   0.15000  1.0 3.0
    4     3     8    12  -0.50650  1.0 1.0
    4     3     8    12  -0.35450 -1.0 2.0
    4     3     8    12   0.23650  1.0 3.0
    4     3     8    24  -0.50650  1.0 1.0
    4     3     8    24  -0.35450 -1.0 2.0
    4     3     8    24   0.23650  1.0 3.0
   36    35    34    30   0.84100 -1.0 2.0
   36    35    34    37   0.84100 -1.0 2.0
   26    25    30    34   3.62500 -1.0 2.0
   26    25    30    33   3.62500 -1.0 2.0
   26    25    23    39   3.62500 -1.0 2.0
   26    25    23    16   3.62500 -1.0 2.0
   33    30    34    35   3.62500 -1.0 2.0
   33    30    34    37   3.62500 -1.0 2.0
   38    37    39    23   3.62500 -1.0 2.0
   38    37    39    40   3.62500 -1.0 2.0
   40    39    23    25   3.62500 -1.0 2.0
   40    39    23    16   3.62500 -1.0 2.0
   22    16    14    12   7.00000 -1.0 2.0
   22    16    14    17   7.00000 -1.0 2.0
   28    27    31    32   0.00000  1.0 1.0
   29    27    31    32   0.00000  1.0 1.0
IPHI
    3    24     8    12  10.50000 -1.0 2.0
   23    26    25    30   1.10000 -1.0 2.0
   34    33    30    25   1.10000 -1.0 2.0
   30    37    34    35   1.10000 -1.0 2.0
   39    38    37    34   1.10000 -1.0 2.0
   23    40    39    37   1.10000 -1.0 2.0
   39    16    23    25   1.10000 -1.0 2.0
   23    22    16    14   1.10000 -1.0 2.0
   12    17    14    16   1.10000 -1.0 2.0
   14    24    17    18  10.50000 -1.0 2.0
   27     8    24    17   1.00000 -1.0 2.0
END
