* LIGAND DATABASE FILE (OPLS2005)
*
001      48    48     81    125     239
    1     0 S   NP   _N1_     1    28.80874    95.55551   -23.32762
    2     1 S   H    _HN1     2     1.02949    76.45453    11.87103
    3     1 S   H    _H1_     3     1.02827    33.58418   167.28265
    4     1 S   H    _H2_     4     1.02784   105.60575   -93.74471
    5     1 S   CT   _CA1     5     1.50117   136.13776   117.34125
    6     5 S   HC   _HA1     6     1.09573   105.19485    86.18195
    7     5 S   CO3  _C1_     7     1.53779   112.41092   -34.05170
    8     7 S   O2Z  _O11     8     1.26373   115.00181   -43.49976
    9     7 S   O2Z  _O12     9     1.26232   114.93663   135.56799
   10     5 S   CT   _CB1    10     1.53072   107.41456  -155.85434
   11    10 S   HC   HB11    11     1.09834   109.36216   -49.75208
   12    10 S   HC   HB12    12     1.09812   110.45841    66.84531
   13    10 S   CT   _CG1    13     1.52998   112.61739  -170.72322
   14    13 S   HC   HG11    14     1.09584   110.65071   -65.77511
   15    13 S   HC   HG12    15     1.09669   109.78425    53.46612
   16    13 S   C    _CD1    16     1.51806   112.16194   173.91111
   17    16 S   O    _OE1    17     1.22736   123.28282     7.63137
   18    16 S   N    _N2_    18     1.38644   111.72009  -172.53996
   19    18 S   H    _HN2    19     1.01601   118.90707     1.54535
   20    18 S   CT1  _CA2    20     1.46199   123.35721   177.38895
   21    20 S   HC   _HA2    21     1.09732   109.41018     2.01489
   22    20 S   C    _C2_    22     1.53510   108.58882  -113.51909
   23    22 S   O    _O2_    23     1.23056   122.25990  -147.56562
   24    20 S   CT   _CB2    32     1.53217   111.51908   124.05294
   25    24 S   HC   HB21    33     1.09614   110.06476    56.58041
   26    24 S   HC   HB22    34     1.09543   110.40770   175.18940
   27    22 S   N    _N3_    24     1.38319   113.68670    39.85151
   28    27 S   H    _HN3    25     1.01591   119.59364    -3.33366
   29    24 S   S    _SG2    35     1.82930   111.49916   -64.75122
   30    27 S   CT   _CA3    26     1.45285   123.20632   177.14104
   31    30 S   HC   HA31    27     1.09549   107.51888   -64.43856
   32    30 S   HC   HA32    28     1.09557   107.97497    51.99790
   33    29 S   CA   _C8_    36     1.80962    98.72880   175.50394
   34    30 S   CO3  _C3_    29     1.52959   114.08116   173.99857
   35    34 S   O2Z  _O31    30     1.26375   116.06806    -0.32325
   36    34 S   O2Z  _O32    31     1.26427   114.41058   179.73020
   37    33 S   CA   _C7_    37     1.41432   119.77000   -88.50288
   38    37 S   CA   _C6_    38     1.40939   119.91121  -179.61386
   39    38 S   Cl   Cl3_    39     1.74509   119.73896  -179.76930
   40    37 S   CZ   _C11    47     1.44100   120.44103     0.53376
   41    40 S   NZ   _N5_    48     1.16072   179.61437    83.14265
   42    38 S   CA   _C5_    40     1.40673   120.64408     0.22642
   43    42 S   CA   _C10    41     1.40667   119.46562     0.10653
   44    43 S   Cl   Cl1_    42     1.74399   119.35235   179.87646
   45    42 S   CZ   _C4_    45     1.43927   120.21375  -179.95154
   46    45 S   NZ   _N4_    46     1.16065   180.00000    20.23084
   47    33 S   CA   _C9_    43     1.41334   120.83906    92.46270
   48    47 S   Cl   Cl2_    44     1.74437   120.26795    -0.37639
  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   9   4   3   1   6   5   3   2   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    47    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    43    47    48    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    43    44    47    48    40    41  
   35    36  
   36  
    0  
   38    39    42    43    47    48    45    40    41  
   39    42    43    44    47    45    46    40    41  
   42    43    45    40  
   41    42    47  
    0  
   43    44    47    48    45    46  
   44    47    48    45    46  
   47    48    45  
   46    47  
    0  
   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   0.035000   2.0020   1.7750   0.001000000  -0.843144165
   38   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   40   3.6500   0.1500   0.395000   1.8100   1.6000   0.025318638  -1.264311570
   41   3.2800   0.1700  -0.430000   2.2500   2.0000   0.024786691  -1.117108600
   42   3.5500   0.0700   0.035000   2.0020   1.7750   0.001000000  -0.843144165
   43   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   45   3.6500   0.1500   0.395000   1.8100   1.6000   0.025318638  -1.264311570
   46   3.2800   0.1700  -0.430000   2.2500   2.0000   0.024786691  -1.117108600
   47   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   48   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    47   469.000  1.400
   37    38   469.000  1.400
   37    40   400.000  1.451
   38    39   300.000  1.725
   38    42   469.000  1.400
   42    43   469.000  1.400
   42    45   400.000  1.451
   43    44   300.000  1.725
   43    47   469.000  1.400
   47    48   300.000  1.725
   45    46   650.000  1.157
   40    41   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    47    85.00000  119.40000
   33    37    38    63.00000  120.00000
   33    37    40    70.00000  120.00000
   33    47    43    63.00000  120.00000
   33    47    48    75.00000  120.00000
   37    38    39    75.00000  120.00000
   37    38    42    63.00000  120.00000
   37    40    41   150.00000  180.00000
   38    42    43    63.00000  120.00000
   38    42    45    70.00000  120.00000
   42    38    39    75.00000  120.00000
   42    43    44    75.00000  120.00000
   42    43    47    63.00000  120.00000
   42    45    46   150.00000  180.00000
   43    47    48    75.00000  120.00000
   47    33    37    63.00000  120.00000
   47    43    44    75.00000  120.00000
   45    42    43    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    47   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    47    43   3.62500 -1.0 2.0
   29    33    47    48   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   0.00000  1.0 1.0
   37    33    47    43   3.62500 -1.0 2.0
   37    33    47    48   3.62500 -1.0 2.0
   37    38   -42    43   3.62500 -1.0 2.0
   37    38    42    45   3.62500 -1.0 2.0
   38    37    40    41   0.00000  1.0 1.0
   38    42    43    44   3.62500 -1.0 2.0
   38    42    43    47   3.62500 -1.0 2.0
   38    42    45    46   0.00000  1.0 1.0
   39    38    42    43   3.62500 -1.0 2.0
   39    38    42    45   3.62500 -1.0 2.0
   42    43   -47    33   3.62500 -1.0 2.0
   42    43    47    48   3.62500 -1.0 2.0
   43    42    45    46   0.00000  1.0 1.0
   44    43    47    33   3.62500 -1.0 2.0
   44    43    47    48   3.62500 -1.0 2.0
   47    33   -37    38   3.62500 -1.0 2.0
   47    33    37    40   3.62500 -1.0 2.0
   45    42    43    44   3.62500 -1.0 2.0
   45    42    43    47   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    47    33    29   4.00000 -1.0 2.0
   40    38    37    33   4.00000 -1.0 2.0
   42    39    38    37   4.00000 -1.0 2.0
   45    43    42    38   4.00000 -1.0 2.0
   47    44    43    42   4.00000 -1.0 2.0
   43    48    47    33   4.00000 -1.0 2.0
END
