* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     85    131     249
    1     0 S   NP   _N1_     1    28.90355    94.78133   -20.63314
    2     1 S   H    _HN1     2     1.02861    89.42404    10.09298
    3     1 S   H    _H1_     3     1.02957    36.92124   130.71362
    4     1 S   H    _H2_     4     1.02795    83.74297   -98.28540
    5     1 S   CT   _CA1     5     1.50482   146.70173   140.32205
    6     5 S   HC   _HA1     6     1.09689   104.66799    56.94100
    7     5 S   CO3  _C1_     7     1.54430   110.80823   -59.12185
    8     7 S   O2Z  _O11     8     1.26072   116.65232  -114.00367
    9     7 S   O2Z  _O12     9     1.26539   113.76456    64.57761
   10     5 S   CT   _CB1    10     1.53100   107.05025   172.95522
   11    10 S   HC   HB11    11     1.09832   109.92139   -43.75806
   12    10 S   HC   HB12    12     1.09785   110.24872    72.91556
   13    10 S   CT   _CG1    13     1.53039   112.28806  -164.39972
   14    13 S   HC   HG11    14     1.09456   110.75581   -55.54440
   15    13 S   HC   HG12    15     1.09650   109.95076    63.28189
   16    13 S   C    _CD1    16     1.51793   112.09234  -176.76663
   17    16 S   O    _OE1    17     1.22743   123.15593   -11.50761
   18    16 S   N    _N2_    18     1.38544   111.77047   169.31493
   19    18 S   H    _HN2    19     1.01641   119.02693    -0.08156
   20    18 S   CT1  _CA2    20     1.46233   123.48992  -178.72851
   21    20 S   HC   _HA2    21     1.09723   109.44792    -8.19060
   22    20 S   C    _C2_    22     1.53410   108.59418  -123.99890
   23    22 S   O    _O2_    23     1.23026   122.18282  -147.13026
   24    20 S   CT   _CB2    32     1.53304   111.06862   113.76930
   25    24 S   HC   HB21    33     1.09624   109.59361    56.40270
   26    24 S   HC   HB22    34     1.09528   110.88073   174.60453
   27    22 S   N    _N3_    24     1.38495   113.47132    40.37649
   28    27 S   H    _HN3    25     1.01515   118.90767    -0.84719
   29    24 S   S    _SG2    35     1.83062   111.50155   -65.76547
   30    27 S   CT   _CA3    26     1.45448   123.49447   175.09388
   31    30 S   HC   HA31    27     1.09520   109.30211    23.36856
   32    30 S   HC   HA32    28     1.09498   107.11299   140.36829
   33    29 S   CA   _C6_    36     1.80106    98.90068   150.62567
   34    30 S   CO3  _C3_    29     1.52912   113.04028  -100.15853
   35    34 S   O2Z  _O31    30     1.26408   115.37000   -45.82565
   36    34 S   O2Z  _O32    31     1.26351   115.01389   135.10103
   37    33 S   CA   _C5_    37     1.40187   119.25340   -85.55026
   38    37 S   CA   _C4_    38     1.38987   120.99002   178.37225
   39    38 S   HA   _H3_    39     1.08791   119.83307  -179.23255
   40    37 S   C    _C10    46     1.47453   122.78703    -0.65700
   41    40 S   O    _O34    47     1.22453   120.15472   100.51039
   42    38 S   CA   _C9_    40     1.39980   119.71948     1.07119
   43    42 S   Br   Br1_    41     1.92080   115.28138   179.74821
   44    40 S   N    _N4_    48     1.37316   114.32543   -80.55001
   45    44 S   H    _H4_    49     1.01423   122.69397     0.87626
   46    44 S   H    _H5_    50     1.01805   120.72719  -179.12979
   47    42 S   CA   _C8_    42     1.42254   123.49421    -0.13270
   48    47 S   OM   _O33    43     1.28184   122.51910   179.67857
   49    33 S   CA   _C7_    44     1.42106   122.66595    94.19222
   50    49 S   Br   Br2_    45     1.94087   118.73115     0.99150
  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  12   9   4   6   3   5   3   2   1   1   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    49    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    47    49    50    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    42    47    48    49    50    40    41    44  
   35    36  
   36  
    0  
   38    39    42    43    47    49    50    40    41    44    45    46  
   39    42    43    47    48    49    40    41    44  
   42    43    47    40  
   41    44    45    46    42    49  
   44    45    46  
   43    47    48    49    50  
   47    48    49  
   45    46  
   46  
    0  
   48    49    50  
   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  -0.115000   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   3.7500   0.1050   0.615000   1.9250   1.7000   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.500000   1.8100   1.6000   0.001000000  -1.480495490
   42   3.5500   0.0700   0.200000   2.5000   1.7750   0.001000000  -0.843144165
   43   3.4700   0.4700  -0.200000   2.8000   2.5000   0.001000000  -0.686339560
   44   3.2500   0.1700  -0.760000   1.8100   1.6000   0.054801302  -1.445846770
   45   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   46   0.5000   0.0300   0.380000   1.5900   1.4000   0.030040813  -0.651083722
   47   3.5500   0.0700  -0.170000   2.5000   1.7750   0.001000000  -0.843144165
   48   3.1500   0.2500  -0.830000   1.7825   1.5750   0.001000000  -0.126889456
   49   3.5500   0.0700   0.200000   2.5000   1.7750   0.001000000  -0.843144165
   50   3.4700   0.4700  -0.200000   2.8000   2.5000   0.001000000  -0.686339560
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    49   469.000  1.400
   37    38   469.000  1.400
   37    40   400.000  1.490
   38    39   367.000  1.080
   38    42   469.000  1.400
   42    43   300.000  1.903
   42    47   469.000  1.400
   47    48   450.000  1.364
   47    49   469.000  1.400
   49    50   300.000  1.903
   40    41   570.000  1.229
   40    44   490.000  1.335
   44    45   434.000  1.010
   44    46   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    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    49    85.00000  119.40000
   33    37    38    63.00000  120.00000
   33    37    40    85.00000  120.00000
   33    49    47    63.00000  120.00000
   33    49    50    75.00000  120.00000
   37    38    39    35.00000  120.00000
   37    38    42    63.00000  120.00000
   37    40    41    80.00000  120.40000
   37    40    44    75.00000  113.92100
   38    42    43    75.00000  120.00000
   38    42    47    63.00000  120.00000
   42    38    39    35.00000  120.00000
   42    47    48    70.00000  120.00000
   42    47    49    63.00000  120.00000
   47    42    43    75.00000  120.00000
   47    49    50    75.00000  120.00000
   49    33    37    63.00000  120.00000
   49    47    48    70.00000  120.00000
   40    37    38    85.00000  120.00000
   40    44    45    35.00000  119.80000
   40    44    46    35.00000  119.80000
   44    40    41    80.00000  122.90000
   46    44    45    35.00000  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    49   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    49    47   3.62500 -1.0 2.0
   29    33    49    50   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   1.05000 -1.0 2.0
   33    37    40    44   0.75700  1.0 1.0
   33    37    40    44   0.34650 -1.0 2.0
   33    37    40    44   0.33000  1.0 3.0
   33    37    40    44  -0.28100 -1.0 4.0
   37    33    49    47   3.62500 -1.0 2.0
   37    33    49    50   3.62500 -1.0 2.0
   37    38    42    43   3.62500 -1.0 2.0
   37    38   -42    47   3.62500 -1.0 2.0
   37    40    44    45   2.56700 -1.0 2.0
   37    40    44    46   2.56700 -1.0 2.0
   38    37    40    41   1.05000 -1.0 2.0
   38    37    40    44   0.75700  1.0 1.0
   38    37    40    44   0.34650 -1.0 2.0
   38    37    40    44   0.33000  1.0 3.0
   38    37    40    44  -0.28100 -1.0 4.0
   38    42    47    48   3.62500 -1.0 2.0
   38    42    47    49   3.62500 -1.0 2.0
   39    38    42    43   3.62500 -1.0 2.0
   39    38    42    47   3.62500 -1.0 2.0
   42    47   -49    33   3.62500 -1.0 2.0
   42    47    49    50   3.62500 -1.0 2.0
   43    42    47    48   3.62500 -1.0 2.0
   43    42    47    49   3.62500 -1.0 2.0
   48    47    49    33   3.62500 -1.0 2.0
   48    47    49    50   3.62500 -1.0 2.0
   49    33   -37    38   3.62500 -1.0 2.0
   49    33    37    40   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
   41    40    44    45   2.45000 -1.0 2.0
   41    40    44    46   2.45000 -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    49    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
   47    43    42    38   4.00000 -1.0 2.0
   49    48    47    42   4.00000 -1.0 2.0
   47    50    49    33   4.00000 -1.0 2.0
   37    44    40    41  10.50000 -1.0 2.0
   46    40    44    45   1.00000 -1.0 2.0
END
