* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     85    131     249
    1     0 S   NP   _N1_     1    28.86636    94.57384   -20.72619
    2     1 S   H    _HN1     2     1.02961    91.50304    26.66054
    3     1 S   H    _H1_     3     1.02836    33.16740   146.40013
    4     1 S   H    _H2_     4     1.02779    86.03735   -81.60515
    5     1 S   CT   _CA1     5     1.50111   143.67747   155.28640
    6     5 S   HC   _HA1     6     1.09576   105.24979    53.99873
    7     5 S   CO3  _C1_     7     1.53806   112.35760   -66.23205
    8     7 S   O2Z  _O11     8     1.26358   115.00642   -44.74772
    9     7 S   O2Z  _O12     9     1.26241   114.91295   134.43459
   10     5 S   CT   _CB1    10     1.53095   107.42769   171.89911
   11    10 S   HC   HB11    11     1.09822   109.37014   -50.94174
   12    10 S   HC   HB12    12     1.09823   110.40868    65.62267
   13    10 S   CT   _CG1    13     1.52987   112.63768  -172.06954
   14    13 S   HC   HG11    14     1.09591   110.36431   -62.50375
   15    13 S   HC   HG12    15     1.09643   110.06725    56.67869
   16    13 S   C    _CD1    16     1.51802   112.30959   176.99319
   17    16 S   O    _OE1    17     1.22717   123.28905    -6.09719
   18    16 S   N    _N2_    18     1.38591   111.60608   174.20411
   19    18 S   H    _HN2    19     1.01601   118.95292     0.97639
   20    18 S   CT1  _CA2    20     1.46234   123.47800  -178.65535
   21    20 S   HC   _HA2    21     1.09728   109.40680   -14.31955
   22    20 S   C    _C2_    22     1.53405   108.25423  -130.04416
   23    22 S   O    _O2_    23     1.23006   122.24948  -145.78116
   24    20 S   CT   _CB2    32     1.53341   111.21490   107.87228
   25    24 S   HC   HB21    33     1.09646   109.67511    54.04489
   26    24 S   HC   HB22    34     1.09520   110.81126   172.48984
   27    22 S   N    _N3_    24     1.38506   113.32768    41.57134
   28    27 S   H    _HN3    25     1.01534   118.90692    -0.72766
   29    24 S   S    _SG2    35     1.82988   111.70821   -67.72951
   30    27 S   CT   _CA3    26     1.45456   123.53396   175.07339
   31    30 S   HC   HA31    27     1.09515   109.34547    22.15771
   32    30 S   HC   HA32    28     1.09497   107.09478   139.19063
   33    29 S   CA   _C5_    36     1.80725    98.76187   159.35297
   34    30 S   CO3  _C3_    29     1.52922   113.04479  -101.38716
   35    34 S   O2Z  _O31    30     1.26407   115.38559   -44.50234
   36    34 S   O2Z  _O32    31     1.26350   114.99229   136.40791
   37    33 S   CA   _C6_    37     1.41458   120.18533   -90.20935
   38    37 S   Cl   CL10    38     1.74966   120.22724     0.06561
   39    37 S   CA   _C4_    39     1.41405   120.92612   179.86152
   40    39 S   CA   _C7_    40     1.41143   119.08208     0.16551
   41    40 S   Cl   CL11    41     1.74497   119.47920  -179.60386
   42    39 S   CM   _C10    46     1.48215   120.51954  -179.12912
   43    42 S   Cl   CL14    47     1.73926   113.72570   -90.92399
   44    40 S   CA   _C9_    42     1.40657   120.48541     0.30901
   45    44 S   Cl   CL13    43     1.74291   119.85287   179.79633
   46    42 S   CM   _C11    48     1.34606   123.51786    89.05677
   47    46 S   Cl   CL15    49     1.73470   122.62655   179.97202
   48    46 S   Cl   CL16    50     1.73802   122.12492    -0.01978
   49    33 S   CA   _C8_    44     1.41251   120.74008    90.32081
   50    49 S   Cl   CL12    45     1.74559   120.20549     0.17914
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   7   3   2   7   4   7   5   4   3
   9   2   1   1  10   4  10   8   4   5   3   3   2   2   1   1
   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    49    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    44    49    50  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    44    45    49    50    42  
   35    36  
   36  
    0  
   38    39    40    41    44    49    50    42    43    46  
   39    40    49    42  
   40    41    44    45    49    42    43    46    47    48  
   41    44    45    49    50    42    43    46  
   44    45    49    42  
   43    46    47    48    44  
   46    47    48  
   45    49    50  
   49    50  
   47    48  
   48  
    0  
   50  
    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  -0.320000   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   3.5500   0.0700   0.152500   2.5000   1.7750   0.001000000  -0.843144165
   34   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   35   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   38   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   39   3.5500   0.0700   0.000000   2.5000   1.7750   0.001000000  -0.843144165
   40   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   41   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   42   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.4000   0.3000  -0.120000   2.1950   1.9500   0.001000000   0.320982824
   44   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   45   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   46   3.5500   0.0760   0.120000   2.0020   1.7750   0.023028004  -0.852763146
   47   3.4000   0.3000  -0.060000   2.1950   1.9500   0.001000000   0.320982824
   48   3.4000   0.3000  -0.060000   2.1950   1.9500   0.001000000   0.320982824
   49   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   50   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
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    34   317.000  1.522
   34    35   656.000  1.250
   34    36   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   250.000  1.760
   33    37   469.000  1.400
   33    49   469.000  1.400
   37    38   300.000  1.725
   37    39   469.000  1.400
   39    40   469.000  1.400
   39    42   320.000  1.460
   40    41   300.000  1.725
   40    44   469.000  1.400
   44    45   300.000  1.725
   44    49   469.000  1.400
   49    50   300.000  1.725
   42    43   300.000  1.725
   42    46   549.000  1.340
   46    47   300.000  1.725
   46    48   300.000  1.725
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    34    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    34    35    70.00000  117.00000
   30    34    36    70.00000  117.00000
   32    30    31    33.00000  107.80000
   34    30    31    35.00000  109.50000
   34    30    32    35.00000  109.50000
   36    34    35    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000  104.20000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    85.00000  119.40000
   29    33    49    85.00000  119.40000
   33    37    38    75.00000  120.00000
   33    37    39    63.00000  120.00000
   33    49    44    63.00000  120.00000
   33    49    50    75.00000  120.00000
   37    39    40    63.00000  120.00000
   37    39    42    60.00000  120.93500
   39    37    38    75.00000  120.00000
   39    40    41    75.00000  120.00000
   39    40    44    63.00000  120.00000
   39    42    43    70.00000  120.00000
   39    42    46    60.00000  123.20500
   40    44    45    75.00000  120.00000
   40    44    49    63.00000  120.00000
   44    40    41    75.00000  120.00000
   44    49    50    75.00000  120.00000
   49    33    37    63.00000  120.00000
   49    44    45    75.00000  120.00000
   42    39    40    60.00000  120.93500
   42    46    47    75.00000  121.50000
   42    46    48    75.00000  121.50000
   46    42    43    75.00000  121.50000
   48    46    47    78.00000  111.70000
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  -0.35400  1.0 1.0
   20    24    29    33  -0.24450 -1.0 2.0
   20    24    29    33   0.44000  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    34  -0.29800  1.0 1.0
   22    27    30    34   0.13950 -1.0 2.0
   22    27    30    34  -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    34    35   0.00000  1.0 1.0
   27    30    34    36   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    34   0.00000  1.0 1.0
   31    30    34    35   0.00000  1.0 1.0
   31    30    34    36   0.00000  1.0 1.0
   32    30    34    35   0.00000  1.0 1.0
   32    30    34    36   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    37   0.63250 -1.0 2.0
   24    29    33    49   0.63250 -1.0 2.0
   25    24    29    33   0.24000  1.0 3.0
   26    24    29    33   0.24000  1.0 3.0
   29    33    37    38   3.62500 -1.0 2.0
   29    33    37    39   3.62500 -1.0 2.0
   29    33    49    44   3.62500 -1.0 2.0
   29    33    49    50   3.62500 -1.0 2.0
   33    37    39    40   3.62500 -1.0 2.0
   33    37    39    42   3.62500 -1.0 2.0
   37    33    49    44   3.62500 -1.0 2.0
   37    33    49    50   3.62500 -1.0 2.0
   37    39    40    41   3.62500 -1.0 2.0
   37    39   -40    44   3.62500 -1.0 2.0
   37    39    42    43  -0.01750  1.0 1.0
   37    39    42    43  -0.32000 -1.0 2.0
   37    39    42    43   0.00600  1.0 3.0
   37    39    42    46   0.15800  1.0 1.0
   37    39    42    46   1.85350 -1.0 2.0
   37    39    42    46  -0.48700  1.0 3.0
   38    37    39    40   3.62500 -1.0 2.0
   38    37    39    42   3.62500 -1.0 2.0
   39    40    44    45   3.62500 -1.0 2.0
   39    40    44    49   3.62500 -1.0 2.0
   39    42    46    47   7.00000 -1.0 2.0
   39    42    46    48   7.00000 -1.0 2.0
   40    39    42    43  -0.01750  1.0 1.0
   40    39    42    43  -0.32000 -1.0 2.0
   40    39    42    43   0.00600  1.0 3.0
   40    39    42    46   0.15800  1.0 1.0
   40    39    42    46   1.85350 -1.0 2.0
   40    39    42    46  -0.48700  1.0 3.0
   40    44   -49    33   3.62500 -1.0 2.0
   40    44    49    50   3.62500 -1.0 2.0
   41    40    44    45   3.62500 -1.0 2.0
   41    40    44    49   3.62500 -1.0 2.0
   45    44    49    33   3.62500 -1.0 2.0
   45    44    49    50   3.62500 -1.0 2.0
   49    33    37    38   3.62500 -1.0 2.0
   49    33   -37    39   3.62500 -1.0 2.0
   42    39    40    41   3.62500 -1.0 2.0
   42    39    40    44   3.62500 -1.0 2.0
   43    42    46    47   7.00000 -1.0 2.0
   43    42    46    48   7.00000 -1.0 2.0
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
   36    30    34    35  10.50000 -1.0 2.0
   37    49    33    29   4.00000 -1.0 2.0
   39    38    37    33   4.00000 -1.0 2.0
   40    42    39    37   4.00000 -1.0 2.0
   44    41    40    39   4.00000 -1.0 2.0
   49    45    44    40   4.00000 -1.0 2.0
   44    50    49    33   4.00000 -1.0 2.0
   39    43    42    46  15.00000 -1.0 2.0
   47    48    46    42  15.00000 -1.0 2.0
END
