* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     85    131     249
    1     0 S   NP   _N1_     1    28.89243    95.76468   -22.05878
    2     1 S   H    _HN1     2     1.02951    77.21684    11.01689
    3     1 S   H    _H1_     3     1.02826    38.05465   152.13737
    4     1 S   H    _H2_     4     1.02780    96.11450   -96.47781
    5     1 S   CT   _CA1     5     1.50120   145.19666   118.44839
    6     5 S   HC   _HA1     6     1.09575   105.19664    80.67191
    7     5 S   CO3  _C1_     7     1.53797   112.38685   -39.53126
    8     7 S   O2Z  _O11     8     1.26374   114.99069   -43.40267
    9     7 S   O2Z  _O12     9     1.26235   114.94065   135.61969
   10     5 S   CT   _CB1    10     1.53077   107.40763  -161.38160
   11    10 S   HC   HB11    11     1.09830   109.38246   -49.83850
   12    10 S   HC   HB12    12     1.09813   110.44977    66.77531
   13    10 S   CT   _CG1    13     1.52968   112.58914  -170.83226
   14    13 S   HC   HG11    14     1.09590   110.55513   -65.12640
   15    13 S   HC   HG12    15     1.09667   109.85318    54.08694
   16    13 S   C    _CD1    16     1.51805   112.26984   174.53575
   17    16 S   O    _OE1    17     1.22722   123.34700     4.87628
   18    16 S   N    _N2_    18     1.38590   111.61218  -175.34167
   19    18 S   H    _HN2    19     1.01635   118.87507     1.30985
   20    18 S   CT1  _CA2    20     1.46238   123.53810   178.99128
   21    20 S   HC   _HA2    21     1.09725   109.45723    -0.53192
   22    20 S   C    _C2_    22     1.53430   108.62186  -116.19242
   23    22 S   O    _O2_    23     1.23048   122.28363  -147.87583
   24    20 S   CT   _CB2    32     1.53213   111.10895   121.48732
   25    24 S   HC   HB21    33     1.09630   109.71277    56.13103
   26    24 S   HC   HB22    34     1.09518   110.90992   174.58029
   27    22 S   N    _N3_    24     1.38334   113.63069    39.63837
   28    27 S   H    _HN3    25     1.01609   119.55406    -3.68950
   29    24 S   S    _SG2    35     1.83019   111.21385   -65.70249
   30    27 S   CT   _CA3    26     1.45288   123.16146   176.97573
   31    30 S   HC   HA31    27     1.09552   107.53830   -63.47865
   32    30 S   HC   HA32    28     1.09557   107.93713    52.93470
   33    29 S   CA   _C6_    36     1.79701    98.95428   153.27578
   34    30 S   CO3  _C3_    29     1.52947   114.11982   174.89401
   35    34 S   O2Z  _O31    30     1.26370   116.06431    -1.12570
   36    34 S   O2Z  _O32    31     1.26432   114.41181   178.92626
   37    33 S   CA   _C5_    37     1.40482   120.83653   -92.33806
   38    37 S   CA   _C4_    38     1.39462   122.90046  -179.76261
   39    38 S   HA   _H3_    39     1.08756   120.75839  -179.70064
   40    37 S   NO2  _N5_    48     1.44493   120.86006     0.60587
   41    40 S   ON   _O34    49     1.23702   116.85792   -91.97917
   42    40 S   ON   _O33    50     1.23765   116.85186    88.77224
   43    38 S   CA   _C9_    40     1.39278   118.70926     0.22900
   44    43 S   Cl   Cl1_    41     1.73142   117.87504  -179.83098
   45    43 S   CA   _C8_    42     1.40724   121.18244     0.31279
   46    33 S   CA   _C7_    43     1.41163   121.99918    88.41906
   47    46 S   Cl   Cl2_    44     1.74459   120.61329    -0.33688
   48    45 S   NE   _N4_    45     1.39311   120.42504  -179.36480
   49    48 S   H    _H4_    46     1.01180   120.21614    -3.17206
   50    48 S   H    _H5_    47     1.01181   120.14342  -178.06467
  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
  11   2   1   1  10   9   4   4   1   1   7   3   5   4   1   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    46    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    45    46    47    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    45    46    47    48    40    41    42  
   35    36  
   36  
    0  
   38    39    43    44    45    46    47    40    41    42  
   39    43    44    45    46    48    40    41    42  
   43    44    45    40  
   41    42    43    46  
   42  
    0  
   44    45    46    47    48    49    50  
   45    46    48  
   46    47    48    49    50  
   47    48    49    50  
   48  
   49    50  
   50  
    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   0.090000   2.5000   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   3.2500   0.1700   0.650000   1.8650   1.6500   0.020864068  -0.347800883
   41   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   42   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   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   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   46   3.5500   0.0700   0.180000   2.5000   1.7750   0.001000000  -0.843144165
   47   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   48   3.3000   0.1700  -0.900000   1.8650   1.6500   0.051222218  -2.220205820
   49   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   50   0.5000   0.0300   0.360000   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    46   469.000  1.400
   37    38   469.000  1.400
   37    40   400.000  1.460
   38    39   367.000  1.080
   38    43   469.000  1.400
   43    44   300.000  1.725
   43    45   469.000  1.400
   45    46   469.000  1.400
   45    48   481.000  1.340
   46    47   300.000  1.725
   48    49   434.000  1.010
   48    50   434.000  1.010
   40    41   550.000  1.225
   40    42   550.000  1.225
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    46    85.00000  119.40000
   33    37    38    63.00000  120.00000
   33    37    40    85.00000  120.00000
   33    46    45    63.00000  120.00000
   33    46    47    75.00000  120.00000
   37    38    39    35.00000  120.00000
   37    38    43    63.00000  120.00000
   37    40    41    80.00000  117.50000
   37    40    42    80.00000  117.50000
   38    43    44    75.00000  120.00000
   38    43    45    63.00000  120.00000
   43    38    39    35.00000  120.00000
   43    45    46    63.00000  120.00000
   43    45    48    70.00000  120.10000
   45    43    44    75.00000  120.00000
   45    46    47    75.00000  120.00000
   45    48    49    35.00000  113.50000
   45    48    50    35.00000  113.50000
   46    33    37    63.00000  120.00000
   48    45    46    70.00000  120.10000
   50    48    49    35.00000  109.00000
   40    37    38    85.00000  120.00000
   42    40    41    80.00000  125.30000
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    46   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    46    45   3.62500 -1.0 2.0
   29    33    46    47   3.62500 -1.0 2.0
   33    37    38    39   3.62500 -1.0 2.0
   33    37    38    43   3.62500 -1.0 2.0
   33    37    40    41   0.69950 -1.0 2.0
   33    37    40    42   0.69950 -1.0 2.0
   37    33    46    45   3.62500 -1.0 2.0
   37    33    46    47   3.62500 -1.0 2.0
   37    38    43    44   3.62500 -1.0 2.0
   37    38   -43    45   3.62500 -1.0 2.0
   38    37    40    41   0.69950 -1.0 2.0
   38    37    40    42   0.69950 -1.0 2.0
   38    43    45    46   3.62500 -1.0 2.0
   38    43    45    48   3.62500 -1.0 2.0
   39    38    43    44   3.62500 -1.0 2.0
   39    38    43    45   3.62500 -1.0 2.0
   43    45   -46    33   3.62500 -1.0 2.0
   43    45    46    47   3.62500 -1.0 2.0
   43    45    48    49   1.00000 -1.0 2.0
   43    45    48    50   1.00000 -1.0 2.0
   44    43    45    46   3.62500 -1.0 2.0
   44    43    45    48   3.62500 -1.0 2.0
   46    33   -37    38   3.62500 -1.0 2.0
   46    33    37    40   3.62500 -1.0 2.0
   46    45    48    49   1.00000 -1.0 2.0
   46    45    48    50   1.00000 -1.0 2.0
   48    45    46    33   3.62500 -1.0 2.0
   48    45    46    47   3.62500 -1.0 2.0
   40    37    38    39   3.62500 -1.0 2.0
   40    37    38    43   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    46    33    29   4.00000 -1.0 2.0
   38    40    37    33   4.00000 -1.0 2.0
   43    39    38    37   1.10000 -1.0 2.0
   45    44    43    38   4.00000 -1.0 2.0
   46    48    45    43   4.00000 -1.0 2.0
   45    47    46    33   4.00000 -1.0 2.0
   50    45    48    49   1.00000 -1.0 2.0
   41    37    40    42  10.50000 -1.0 2.0
END
