* LIGAND DATABASE FILE (OPLS2005)
*
001      48    48     81    125     239
    1     0 S   NP   _N1_     1    28.80514    95.69109   -23.25528
    2     1 S   H    _HN1     2     1.02949    75.59395    11.30143
    3     1 S   H    _H1_     3     1.02828    34.57032   166.41365
    4     1 S   H    _H2_     4     1.02787   105.32809   -94.17772
    5     1 S   CT   _CA1     5     1.50113   136.86162   115.91966
    6     5 S   HC   _HA1     6     1.09573   105.19327    87.16345
    7     5 S   CO3  _C1_     7     1.53784   112.45896   -33.07446
    8     7 S   O2Z  _O11     8     1.26372   115.00550   -42.67649
    9     7 S   O2Z  _O12     9     1.26238   114.94282   136.44263
   10     5 S   CT   _CB1    10     1.53076   107.42160  -154.85399
   11    10 S   HC   HB11    11     1.09834   109.36746   -49.68934
   12    10 S   HC   HB12    12     1.09812   110.45282    66.91709
   13    10 S   CT   _CG1    13     1.52993   112.60825  -170.66041
   14    13 S   HC   HG11    14     1.09583   110.64762   -65.82886
   15    13 S   HC   HG12    15     1.09670   109.77591    53.40611
   16    13 S   C    _CD1    16     1.51800   112.19827   173.86454
   17    16 S   O    _OE1    17     1.22732   123.28369     7.60491
   18    16 S   N    _N2_    18     1.38643   111.68514  -172.51743
   19    18 S   H    _HN2    19     1.01586   118.92466     1.68563
   20    18 S   CT1  _CA2    20     1.46211   123.40803   177.45455
   21    20 S   HC   _HA2    21     1.09733   109.38112     3.03435
   22    20 S   C    _C2_    22     1.53547   108.62630  -112.47014
   23    22 S   O    _O2_    23     1.23059   122.28685  -147.97212
   24    20 S   CT   _CB2    32     1.53221   111.50488   125.06833
   25    24 S   HC   HB21    33     1.09641   110.12690    56.19819
   26    24 S   HC   HB22    34     1.09543   110.37763   174.91273
   27    22 S   N    _N3_    24     1.38328   113.71101    39.48447
   28    27 S   H    _HN3    25     1.01581   119.58823    -3.30979
   29    24 S   S    _SG2    35     1.82822   111.50740   -64.95711
   30    27 S   CT   _CA3    26     1.45281   123.22194   177.14151
   31    30 S   HC   HA31    27     1.09549   107.51108   -64.63842
   32    30 S   HC   HA32    28     1.09556   107.98861    51.80472
   33    29 S   CA   _C6_    36     1.79819    98.62162   174.96869
   34    30 S   CO3  _C3_    29     1.52960   114.07007   173.80286
   35    34 S   O2Z  _O31    30     1.26377   116.07035    -0.59742
   36    34 S   O2Z  _O32    31     1.26427   114.41187   179.46295
   37    33 S   CA   _C5_    37     1.40656   119.55824    85.29686
   38    37 S   CA   _C4_    38     1.39687   121.35391   179.63203
   39    38 S   HA   _H3_    39     1.08706   120.26980   179.89347
   40    37 S   OH   _O34    47     1.37188   119.69731    -0.41965
   41    40 S   HO   _H5_    48     0.97224   109.19987   179.77794
   42    38 S   CA   _C9_    40     1.39226   119.53786    -0.14537
   43    42 S   Cl   Cl1_    41     1.72568   118.94910   179.98022
   44    42 S   CA   _C8_    42     1.39678   120.16048    -0.03956
   45    33 S   CA   _C7_    43     1.40910   121.92133   -95.42370
   46    45 S   Cl   Cl2_    44     1.73796   121.34997     0.63273
   47    44 S   OH   _O33    45     1.37137   120.38532  -179.97202
   48    47 S   HO   _H4_    46     0.97348   108.18838     0.13270
  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
  10   2   1   1   9   8   4   3   1   6   3   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    44    45    46    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    44    45    46    47    40    41  
   35    36  
   36  
    0  
   38    39    42    43    44    45    46    40    41  
   39    42    43    44    45    47    40    41  
   42    43    44    40  
   41    42    45  
    0  
   43    44    45    46    47    48  
   44    45    47  
   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   0.150000   2.0020   1.7750   0.001000000  -0.843144165
   38   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   39   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   40   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   41   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
   42   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   43   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   44   3.5500   0.0700   0.150000   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   3.0700   0.1700  -0.585000   1.7660   1.5600   0.021068034  -0.322181743
   48   0.5000   0.0300   0.435000   0.9960   0.8600   0.030040813  -0.651083722
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   469.000  1.400
   37    40   450.000  1.364
   38    39   367.000  1.080
   38    42   469.000  1.400
   42    43   300.000  1.725
   42    44   469.000  1.400
   44    45   469.000  1.400
   44    47   450.000  1.364
   45    46   300.000  1.725
   47    48   553.000  0.945
   40    41   553.000  0.945
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    63.00000  120.00000
   33    37    40    70.00000  120.00000
   33    45    44    63.00000  120.00000
   33    45    46    75.00000  120.00000
   37    38    39    35.00000  120.00000
   37    38    42    63.00000  120.00000
   37    40    41    35.00000  113.00000
   38    42    43    75.00000  120.00000
   38    42    44    63.00000  120.00000
   42    38    39    35.00000  120.00000
   42    44    45    63.00000  120.00000
   42    44    47    70.00000  120.00000
   44    42    43    75.00000  120.00000
   44    45    46    75.00000  120.00000
   44    47    48    35.00000  113.00000
   45    33    37    63.00000  120.00000
   47    44    45    70.00000  120.00000
   40    37    38    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    40   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    38    39   3.62500 -1.0 2.0
   33    37    38    42   3.62500 -1.0 2.0
   33    37    40    41   0.84100 -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    38    42    43   3.62500 -1.0 2.0
   37    38   -42    44   3.62500 -1.0 2.0
   38    37    40    41   0.84100 -1.0 2.0
   38    42    44    45   3.62500 -1.0 2.0
   38    42    44    47   3.62500 -1.0 2.0
   39    38    42    43   3.62500 -1.0 2.0
   39    38    42    44   3.62500 -1.0 2.0
   42    44   -45    33   3.62500 -1.0 2.0
   42    44    45    46   3.62500 -1.0 2.0
   42    44    47    48   0.84100 -1.0 2.0
   43    42    44    45   3.62500 -1.0 2.0
   43    42    44    47   3.62500 -1.0 2.0
   45    33   -37    38   3.62500 -1.0 2.0
   45    33    37    40   3.62500 -1.0 2.0
   45    44    47    48   0.84100 -1.0 2.0
   47    44    45    33   3.62500 -1.0 2.0
   47    44    45    46   3.62500 -1.0 2.0
   40    37    38    39   3.62500 -1.0 2.0
   40    37    38    42   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
   38    40    37    33   4.00000 -1.0 2.0
   42    39    38    37   1.10000 -1.0 2.0
   44    43    42    38   4.00000 -1.0 2.0
   45    47    44    42   4.00000 -1.0 2.0
   44    46    45    33   4.00000 -1.0 2.0
END
