* LIGAND DATABASE FILE (OPLS2005)
*
001      46    46     79    121     231
    1     0 S   NP   _N1_     1    28.83674    95.66817   -23.18347
    2     1 S   H    _HN1     2     1.02949    75.91516     9.71527
    3     1 S   H    _H1_     3     1.02828    34.38759   164.25069
    4     1 S   H    _H2_     4     1.02787   105.00742   -95.89015
    5     1 S   CT   _CA1     5     1.50113   137.01930   114.67309
    6     5 S   HC   _HA1     6     1.09573   105.19167    86.63533
    7     5 S   CO3  _C1_     7     1.53780   112.44787   -33.59966
    8     7 S   O2Z  _O11     8     1.26372   115.00602   -42.97601
    9     7 S   O2Z  _O12     9     1.26237   114.94096   136.12524
   10     5 S   CT   _CB1    10     1.53074   107.41901  -155.39076
   11    10 S   HC   HB11    11     1.09834   109.35997   -49.71892
   12    10 S   HC   HB12    12     1.09812   110.45882    66.88379
   13    10 S   CT   _CG1    13     1.52995   112.61213  -170.68759
   14    13 S   HC   HG11    14     1.09583   110.65657   -65.96663
   15    13 S   HC   HG12    15     1.09670   109.77102    53.27052
   16    13 S   C    _CD1    16     1.51802   112.17345   173.72583
   17    16 S   O    _OE1    17     1.22735   123.27750     8.00015
   18    16 S   N    _N2_    18     1.38631   111.70050  -172.10613
   19    18 S   H    _HN2    19     1.01593   118.94683     1.48068
   20    18 S   CT1  _CA2    20     1.46218   123.42320   177.47447
   21    20 S   HC   _HA2    21     1.09733   109.36461     3.74277
   22    20 S   C    _C2_    22     1.53560   108.75447  -111.78358
   23    22 S   O    _O2_    23     1.23064   122.26048  -148.83178
   24    20 S   CT   _CB2    32     1.53211   111.42905   125.74200
   25    24 S   HC   HB21    33     1.09618   110.03018    56.30491
   26    24 S   HC   HB22    34     1.09538   110.47758   174.91392
   27    22 S   N    _N3_    24     1.38319   113.75848    38.68659
   28    27 S   H    _HN3    25     1.01575   119.58830    -3.37394
   29    24 S   S    _SG2    35     1.82889   111.41813   -65.07890
   30    27 S   CT   _CA3    26     1.45284   123.24042   177.10653
   31    30 S   HC   HA31    27     1.09548   107.51638   -64.54548
   32    30 S   HC   HA32    28     1.09556   107.98459    51.90136
   33    29 S   CA   _C8_    36     1.80472    98.59154   173.21950
   34    30 S   CO3  _C3_    29     1.52965   114.05956   173.89732
   35    34 S   O2Z  _O31    30     1.26379   116.06561    -0.51129
   36    34 S   O2Z  _O32    31     1.26426   114.41380   179.54759
   37    33 S   CA   _C9_    37     1.40101   120.11674    91.46215
   38    37 S   Cl   Cl1_    38     1.73335   123.06201    -0.04846
   39    37 S   CA   _C4_    39     1.39027   120.14744   179.98022
   40    39 S   HA   _H3_    40     1.08837   119.93456   179.83331
   41    39 S   CA   _C5_    41     1.40087   120.34344    -0.18557
   42    41 S   Cl   Cl3_    42     1.74693   115.59643   179.90721
   43    41 S   CA   _C6_    43     1.42050   123.38916    -0.17914
   44    43 S   OM   _O33    44     1.28237   122.66627  -179.89165
   45    33 S   CA   _C7_    45     1.42352   121.39110   -89.17525
   46    45 S   Cl   Cl2_    46     1.76350   118.62837    -0.11869
  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   8   4   6   3   5   3   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    45    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    43    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    43    44    45    46  
   35    36  
   36  
    0  
   38    39    40    41    42    43    45    46  
   39    40    41    45  
   40    41    42    43    44    45  
   41    42    43  
   42    43    44    45    46  
   43    44    45  
   44    45    46  
   45    46  
   46  
    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  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   40   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   41   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   43   3.5500   0.0700  -0.170000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.1500   0.2500  -0.830000   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   46   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    45   469.000  1.400
   37    38   300.000  1.725
   37    39   469.000  1.400
   39    40   367.000  1.080
   39    41   469.000  1.400
   41    42   300.000  1.725
   41    43   469.000  1.400
   43    44   450.000  1.364
   43    45   469.000  1.400
   45    46   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    45    85.00000  119.40000
   33    37    38    75.00000  120.00000
   33    37    39    63.00000  120.00000
   33    45    43    63.00000  120.00000
   33    45    46    75.00000  120.00000
   37    39    40    35.00000  120.00000
   37    39    41    63.00000  120.00000
   39    37    38    75.00000  120.00000
   39    41    42    75.00000  120.00000
   39    41    43    63.00000  120.00000
   41    39    40    35.00000  120.00000
   41    43    44    70.00000  120.00000
   41    43    45    63.00000  120.00000
   43    41    42    75.00000  120.00000
   43    45    46    75.00000  120.00000
   45    33    37    63.00000  120.00000
   45    43    44    70.00000  120.00000
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    45   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    45    43   3.62500 -1.0 2.0
   29    33    45    46   3.62500 -1.0 2.0
   33    37    39    40   3.62500 -1.0 2.0
   33    37    39    41   3.62500 -1.0 2.0
   37    33    45    43   3.62500 -1.0 2.0
   37    33    45    46   3.62500 -1.0 2.0
   37    39    41    42   3.62500 -1.0 2.0
   37    39   -41    43   3.62500 -1.0 2.0
   38    37    39    40   3.62500 -1.0 2.0
   38    37    39    41   3.62500 -1.0 2.0
   39    41    43    44   3.62500 -1.0 2.0
   39    41    43    45   3.62500 -1.0 2.0
   40    39    41    42   3.62500 -1.0 2.0
   40    39    41    43   3.62500 -1.0 2.0
   41    43   -45    33   3.62500 -1.0 2.0
   41    43    45    46   3.62500 -1.0 2.0
   42    41    43    44   3.62500 -1.0 2.0
   42    41    43    45   3.62500 -1.0 2.0
   44    43    45    33   3.62500 -1.0 2.0
   44    43    45    46   3.62500 -1.0 2.0
   45    33    37    38   3.62500 -1.0 2.0
   45    33   -37    39   3.62500 -1.0 2.0
IPHI
    8     5     7     9  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
   35    30    34    36  10.50000 -1.0 2.0
   37    45    33    29   4.00000 -1.0 2.0
   39    38    37    33   4.00000 -1.0 2.0
   41    40    39    37   1.10000 -1.0 2.0
   43    42    41    39   4.00000 -1.0 2.0
   45    44    43    41   4.00000 -1.0 2.0
   43    46    45    33   4.00000 -1.0 2.0
END
