* LIGAND DATABASE FILE (OPLS2005)
*
001      48    48     81    125     239
    1     0 S   NP   _N1_     1    28.77851    95.36566   -22.99853
    2     1 S   H    _HN1     2     1.02950    78.18566    16.06460
    3     1 S   H    _H1_     3     1.02829    33.32192   165.86586
    4     1 S   H    _H2_     4     1.02782   102.42300   -90.39786
    5     1 S   CT   _CA1     5     1.50114   138.32593   123.55929
    6     5 S   HC   _HA1     6     1.09573   105.20854    82.51281
    7     5 S   CO3  _C1_     7     1.53791   112.42634   -37.72682
    8     7 S   O2Z  _O11     8     1.26371   115.00352   -43.11790
    9     7 S   O2Z  _O12     9     1.26237   114.94504   136.01906
   10     5 S   CT   _CB1    10     1.53086   107.42591  -159.51245
   11    10 S   HC   HB11    11     1.09830   109.38332   -49.91138
   12    10 S   HC   HB12    12     1.09814   110.43923    66.69345
   13    10 S   CT   _CG1    13     1.52985   112.60321  -170.91044
   14    13 S   HC   HG11    14     1.09590   110.58844   -64.96387
   15    13 S   HC   HG12    15     1.09668   109.83541    54.26319
   16    13 S   C    _CD1    16     1.51800   112.27699   174.70420
   17    16 S   O    _OE1    17     1.22724   123.32623     4.77003
   18    16 S   N    _N2_    18     1.38639   111.63199  -175.38705
   19    18 S   H    _HN2    19     1.01596   118.91452     1.70065
   20    18 S   CT1  _CA2    20     1.46184   123.39973   178.07146
   21    20 S   HC   _HA2    21     1.09731   109.42943    -1.00561
   22    20 S   C    _C2_    22     1.53471   108.51753  -116.53311
   23    22 S   O    _O2_    23     1.23048   122.28971  -147.68650
   24    20 S   CT   _CB2    32     1.53218   111.47444   121.06608
   25    24 S   HC   HB21    33     1.09618   110.05705    56.03418
   26    24 S   HC   HB22    34     1.09536   110.42408   174.62699
   27    22 S   N    _N3_    24     1.38327   113.62552    39.74202
   28    27 S   H    _HN3    25     1.01608   119.56423    -3.44731
   29    24 S   S    _SG2    35     1.82921   111.51697   -65.32127
   30    27 S   CT   _CA3    26     1.45286   123.17093   177.07758
   31    30 S   HC   HA31    27     1.09550   107.52075   -64.18529
   32    30 S   HC   HA32    28     1.09558   107.96489    52.23912
   33    29 S   CA   _C8_    36     1.80692    98.68311   174.35316
   34    30 S   CO3  _C3_    29     1.52948   114.10354   174.22810
   35    34 S   O2Z  _O31    30     1.26373   116.06195    -0.65998
   36    34 S   O2Z  _O32    31     1.26428   114.41089   179.39834
   37    33 S   CA   _C10    37     1.41361   120.59883    91.17564
   38    37 S   Cl   CL13    38     1.74679   120.47142    -0.09279
   39    37 S   CA   _C6_    39     1.40947   120.68358   179.83807
   40    39 S   CA   _C9_    40     1.40668   119.58966    -0.24708
   41    40 S   Cl   CL12    41     1.74453   119.73646   179.93147
   42    39 S   CZ   _C4_    47     1.43953   120.32770   179.77794
   43    42 S   NZ   _N9_    48     1.16067   179.95577  -167.56919
   44    40 S   CA   _C7_    42     1.40662   120.52950    -0.16071
   45    33 S   CA   _C11    43     1.41402   120.47175   -89.65261
   46    45 S   Cl   CL14    44     1.74736   120.46480     0.11364
   47    44 S   CZ   _C5_    45     1.43949   120.09227  -179.84174
   48    47 S   NZ   _N10    46     1.16066   179.94405   -39.83764
  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   9   4   7   8   4   2   1   4   3   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    45    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    44    45    46  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    44    45    46    47    42  
   35    36  
   36  
    0  
   38    39    40    41    44    45    46    42    43  
   39    40    45    42  
   40    41    44    45    47    42    43  
   41    44    45    46    47    48    42    43  
   44    45    47    42  
   43    44  
    0  
   45    46    47    48  
   46    47    48  
   47  
   48  
    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   0.035000   2.0020   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   3.6500   0.1500   0.395000   1.8100   1.6000   0.025318638  -1.264311570
   43   3.2800   0.1700  -0.430000   2.2500   2.0000   0.024786691  -1.117108600
   44   3.5500   0.0700   0.035000   2.0020   1.7750   0.001000000  -0.843144165
   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
   47   3.6500   0.1500   0.395000   1.8100   1.6000   0.025318638  -1.264311570
   48   3.2800   0.1700  -0.430000   2.2500   2.0000   0.024786691  -1.117108600
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   469.000  1.400
   39    42   400.000  1.451
   40    41   300.000  1.725
   40    44   469.000  1.400
   44    45   469.000  1.400
   44    47   400.000  1.451
   45    46   300.000  1.725
   47    48   650.000  1.157
   42    43   650.000  1.157
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    44    63.00000  120.00000
   33    45    46    75.00000  120.00000
   37    39    40    63.00000  120.00000
   37    39    42    70.00000  120.00000
   39    37    38    75.00000  120.00000
   39    40    41    75.00000  120.00000
   39    40    44    63.00000  120.00000
   39    42    43   150.00000  180.00000
   40    44    45    63.00000  120.00000
   40    44    47    70.00000  120.00000
   44    40    41    75.00000  120.00000
   44    45    46    75.00000  120.00000
   44    47    48   150.00000  180.00000
   45    33    37    63.00000  120.00000
   47    44    45    70.00000  120.00000
   42    39    40    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    44   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    42   3.62500 -1.0 2.0
   37    33    45    44   3.62500 -1.0 2.0
   37    33    45    46   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   0.00000  1.0 1.0
   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    47   3.62500 -1.0 2.0
   40    39    42    43   0.00000  1.0 1.0
   40    44   -45    33   3.62500 -1.0 2.0
   40    44    45    46   3.62500 -1.0 2.0
   40    44    47    48   0.00000  1.0 1.0
   41    40    44    45   3.62500 -1.0 2.0
   41    40    44    47   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
   45    44    47    48   0.00000  1.0 1.0
   47    44    45    33   3.62500 -1.0 2.0
   47    44    45    46   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
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    45    33    29   4.00000 -1.0 2.0
   39    38    37    33   4.00000 -1.0 2.0
   42    40    39    37   4.00000 -1.0 2.0
   44    41    40    39   4.00000 -1.0 2.0
   47    45    44    40   4.00000 -1.0 2.0
   44    46    45    33   4.00000 -1.0 2.0
END
