* LIGAND DATABASE FILE (OPLS2005)
*
001      48    48     82    118     235
    1     0 S   NP   _N1_     1    28.17452    95.28689   -22.26866
    2     1 S   H    _HN1     2     1.02776    97.87913  -117.80274
    3     1 S   H    _H1_     3     1.02957    84.76744    -9.96873
    4     1 S   H    _H2_     4     1.02835    29.48166   129.52685
    5     1 S   CT   _CA1     5     1.50132   138.44493   105.12505
    6     5 S   HC   _HA1     6     1.09575   105.21237    71.74053
    7     5 S   CO3  _C1_     7     1.53785   112.35080   -48.44518
    8     7 S   O2Z  _O11     8     1.26366   114.99496   -44.05705
    9     7 S   O2Z  _O12     9     1.26234   114.93191   135.01331
   10     5 S   CT   _CB1    10     1.53093   107.41758  -170.35525
   11    10 S   HC   HB11    11     1.09827   109.33005   -50.46710
   12    10 S   HC   HB12    12     1.09815   110.43172    66.08920
   13    10 S   CT   _CG1    13     1.53018   112.67009  -171.53139
   14    13 S   HC   HG11    14     1.09594   110.49705   -64.50193
   15    13 S   HC   HG12    15     1.09657   109.91170    54.69832
   16    13 S   C    _CD1    16     1.51843   112.30595   175.06843
   17    16 S   O    _OE1    17     1.22755   123.28010     0.78733
   18    16 S   N    _N2_    18     1.38538   111.71398  -179.21292
   19    18 S   H    _HN2    19     1.01560   119.08911     4.22141
   20    18 S   CT1  _CA2    20     1.45858   122.91182   177.99963
   21    20 S   HC   _HA2    21     1.09727   108.89472    24.61451
   22    20 S   C    _C2_    22     1.52924   106.91529   -92.45052
   23    22 S   O    _O2_    23     1.22994   123.02135   -27.97529
   24    20 S   CT   _CB2    32     1.53169   112.19953   147.77308
   25    24 S   HC   HB21    33     1.09562   110.01965    54.42199
   26    24 S   HC   HB22    34     1.09492   110.03677   173.26111
   27    22 S   N    _N3_    24     1.38506   112.62542   154.61125
   28    27 S   H    _HN3    25     1.01658   120.35795    -1.53544
   29    24 S   S    _SG2    35     1.82775   110.97404   -66.35499
   30    27 S   CT   _CA3    26     1.45351   122.41335   178.69644
   31    30 S   HC   HA31    27     1.09568   107.63193   -59.43061
   32    30 S   HC   HA32    28     1.09567   107.75659    56.86191
   33    29 S   CT   _C5_    36     1.85774    99.58511   178.00502
   34    33 S   Cl   Cl1_    37     1.81130   106.08623  -174.04517
   35    30 S   CO3  _C3_    29     1.52878   114.42242   178.74727
   36    35 S   O2Z  _O31    30     1.26324   116.10974    -1.05573
   37    35 S   O2Z  _O32    31     1.26453   114.39157   178.98317
   38    33 S   NI   _N5_    38     1.46120   113.94825   -56.48885
   39    38 S   CDX  _C6_    39     1.29317   117.59973   144.84008
   40    39 S   NI   _N6_    40     1.37217   122.24374    -1.11100
   41    39 S   NE   _N7_    46     1.36853   120.17051   178.94038
   42    41 S   H    _H3_    47     1.01242   120.69237  -179.96044
   43    41 S   H    _H4_    48     1.01237   120.78991    -0.16551
   44    40 S   CDX  _C4_    41     1.29600   119.54723   -10.40630
   45    33 S   NM   _N4_    42     1.45355   107.50792    73.17515
   46    44 S   NE   _N8_    43     1.36257   123.17646  -177.67822
   47    46 S   H    _H5_    44     1.01239   121.06801    -0.32143
   48    46 S   H    _H6_    45     1.01275   120.61476   179.59944
  12   6   5   4  11   7   6   2   1   8   5   4   7   4   3   7
   3  10   4  11   7  11   4   8   3   2   7   4   6   5   4   3
   8   4   2   1   1   7   7   8   3   1   1   4   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    35    24    25    26    29  
   27    28    30    24  
   25    26    29    33    34    38    45    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    44    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    44    45    46    41  
   38    39    44    45  
   36    37  
   37  
    0  
   39    40    44    45    41    42    43  
   40    44    45    46    41    42    43  
   44    45    46    47    48    41    42    43  
   42    43    44  
   43  
    0  
   45    46    47    48  
   46    47    48  
   47    48  
   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  -0.175000   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   3.5000   0.0660   0.452500   1.9750   1.7500   0.005000000  -0.741685710
   34   3.4000   0.3000  -0.200000   2.1950   1.9500   0.001000000   0.320982824
   35   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   36   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   37   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   38   3.2800   0.1700  -0.481500   1.8540   1.6400   0.005000000   0.000000000
   39   3.7500   0.1050   0.693000   2.1120   1.8750   0.001000000  -0.126889456
   40   3.2800   0.1700  -0.718000   1.8540   1.6400   0.005000000   0.000000000
   41   3.2500   0.1700  -0.795000   1.8650   1.6500   0.051222218  -2.220205820
   42   0.5000   0.0300   0.410000   0.9960   0.8600   0.030040813  -0.651083722
   43   0.5000   0.0300   0.410000   0.9960   0.8600   0.030040813  -0.651083722
   44   3.7500   0.1050   0.456500   2.1120   1.8750   0.001000000  -0.126889456
   45   3.4200   0.1700  -1.245000   1.9310   1.7100   0.005000000   0.000000000
   46   3.2500   0.1700  -0.795000   1.8650   1.6500   0.051222218  -2.220205820
   47   0.5000   0.0300   0.410000   0.9960   0.8600   0.030040813  -0.651083722
   48   0.5000   0.0300   0.410000   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    35   317.000  1.522
   35    36   656.000  1.250
   35    37   656.000  1.250
   24    25   340.000  1.090
   24    26   340.000  1.090
   24    29   222.000  1.810
   29    33   222.000  1.810
   33    34   245.000  1.781
   33    38   315.000  1.435
   33    45   320.000  1.444
   38    39   650.000  1.285
   39    40   630.000  1.388
   39    41   445.000  1.380
   40    44   650.000  1.285
   44    45   430.000  1.365
   44    46   445.000  1.380
   46    47   434.000  1.010
   46    48   434.000  1.010
   41    42   434.000  1.010
   41    43   434.000  1.010
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    35    63.00000  110.10000
   30    27    28    38.00000  118.40000
   30    35    36    70.00000  117.00000
   30    35    37    70.00000  117.00000
   32    30    31    33.00000  107.80000
   35    30    31    35.00000  109.50000
   35    30    32    35.00000  109.50000
   37    35    36    80.00000  126.00000
   24    20    21    37.50000  110.70000
   24    20    22    63.00000  111.10000
   24    29    33    62.00000   98.90000
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    34    85.00000  110.65400
   29    33    38    75.00000  111.34000
   29    33    45    85.00000  109.00000
   33    38    39    75.00000  112.28000
   33    45    44    70.00000  118.22000
   38    33    34    85.00000  105.00000
   38    39    40    75.00000  130.08800
   38    39    41    75.00000  124.36500
   39    40    44    80.00000  112.53000
   39    41    42    35.00000  119.50000
   39    41    43    35.00000  119.50000
   40    44    45    75.00000  125.50000
   40    44    46    75.00000  124.36500
   44    46    47    35.00000  119.50000
   44    46    48    35.00000  119.50000
   45    33    34    85.00000  105.00000
   45    33    38    85.00000  109.00000
   46    44    45    80.00000  117.43000
   48    46    47    35.00000  109.00000
   41    39    40    75.00000  124.36500
   43    41    42    35.00000  109.00000
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   0.01700  1.0 1.0
   20    24    29    33  -0.23550 -1.0 2.0
   20    24    29    33   0.21350  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    35  -0.29800  1.0 1.0
   22    27    30    35   0.13950 -1.0 2.0
   22    27    30    35  -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    35    36   0.00000  1.0 1.0
   27    30    35    37   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    35   0.00000  1.0 1.0
   31    30    35    36   0.00000  1.0 1.0
   31    30    35    37   0.00000  1.0 1.0
   32    30    35    36   0.00000  1.0 1.0
   32    30    35    37   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    34   0.01700  1.0 1.0
   24    29    33    34  -0.23550 -1.0 2.0
   24    29    33    34   0.21350  1.0 3.0
   24    29    33    38   0.01700  1.0 1.0
   24    29    33    38  -0.23550 -1.0 2.0
   24    29    33    38   0.21350  1.0 3.0
   24    29    33    45   0.01700  1.0 1.0
   24    29    33    45  -0.23550 -1.0 2.0
   24    29    33    45   0.21350  1.0 3.0
   25    24    29    33   0.32350  1.0 3.0
   26    24    29    33   0.32350  1.0 3.0
   29    33    38    39  -0.12500  1.0 1.0
   29    33    38    39  -0.12500 -1.0 2.0
   29    33    38    39   0.25000  1.0 3.0
   29    33    45    44   0.00000  1.0 1.0
   33    38    39    40   6.00000 -1.0 2.0
   33    38    39    41   0.32050  1.0 1.0
   33    38    39    41   8.28000 -1.0 2.0
   34    33    38    39  -0.12500  1.0 1.0
   34    33    38    39  -0.12500 -1.0 2.0
   34    33    38    39   0.25000  1.0 3.0
   34    33    45    44   0.00000  1.0 1.0
   38    33    45    44   0.00000  1.0 1.0
   38    39   -40    44   0.00050  1.0 1.0
   38    39   -40    44   2.00000 -1.0 2.0
   38    39    41    42   1.50000 -1.0 2.0
   38    39    41    43   1.50000 -1.0 2.0
   39    40    44    45   6.00000 -1.0 2.0
   39    40    44    46   6.00000 -1.0 2.0
   40    39    41    42   1.50000 -1.0 2.0
   40    39    41    43   1.50000 -1.0 2.0
   40    44   -45    33   0.00000  1.0 1.0
   40    44    46    47   1.50000 -1.0 2.0
   40    44    46    48   1.50000 -1.0 2.0
   45    33   -38    39  -0.12500  1.0 1.0
   45    33   -38    39  -0.12500 -1.0 2.0
   45    33   -38    39   0.25000  1.0 3.0
   45    44    46    47   1.00000 -1.0 2.0
   45    44    46    48   1.00000 -1.0 2.0
   46    44    45    33   0.00000  1.0 1.0
   41    39    40    44   0.00050  1.0 1.0
   41    39    40    44   2.00000 -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
   36    30    35    37  10.50000 -1.0 2.0
   40    41    39    38  10.50000 -1.0 2.0
   45    46    44    40  10.50000 -1.0 2.0
   48    44    46    47   1.00000 -1.0 2.0
   43    39    41    42   1.00000 -1.0 2.0
END
