* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     85    131     249
    1     0 S   NP   _N1_     1    28.79263    94.78916   -24.77053
    2     1 S   H    _HN1     2     1.02949    78.78660    14.67921
    3     1 S   H    _H1_     3     1.02827    28.55547  -173.08806
    4     1 S   H    _H2_     4     1.02785   114.46732   -90.55471
    5     1 S   CT   _CA1     5     1.50116   126.05033   121.84574
    6     5 S   HC   _HA1     6     1.09573   105.19214    86.86757
    7     5 S   CO3  _C1_     7     1.53781   112.44315   -33.36594
    8     7 S   O2Z  _O11     8     1.26373   115.00093   -42.82708
    9     7 S   O2Z  _O12     9     1.26235   114.94038   136.26169
   10     5 S   CT   _CB1    10     1.53074   107.41502  -155.15535
   11    10 S   HC   HB11    11     1.09834   109.36027   -49.69013
   12    10 S   HC   HB12    12     1.09812   110.45694    66.91289
   13    10 S   CT   _CG1    13     1.52993   112.61423  -170.66129
   14    13 S   HC   HG11    14     1.09584   110.65271   -65.96887
   15    13 S   HC   HG12    15     1.09670   109.77589    53.26897
   16    13 S   C    _CD1    16     1.51802   112.17853   173.71859
   17    16 S   O    _OE1    17     1.22734   123.29089     7.85323
   18    16 S   N    _N2_    18     1.38641   111.70009  -172.30033
   19    18 S   H    _HN2    19     1.01601   118.91586     1.53633
   20    18 S   CT1  _CA2    20     1.46208   123.40108   177.39278
   21    20 S   HC   _HA2    21     1.09731   109.39148     3.02233
   22    20 S   C    _C2_    22     1.53535   108.66594  -112.52358
   23    22 S   O    _O2_    23     1.23061   122.24424  -148.00861
   24    20 S   CT   _CB2    32     1.53229   111.45163   125.04331
   25    24 S   HC   HB21    33     1.09649   110.03551    56.21550
   26    24 S   HC   HB22    34     1.09543   110.48688   174.97773
   27    22 S   N    _N3_    24     1.38317   113.72379    39.45478
   28    27 S   H    _HN3    25     1.01583   119.59236    -3.37464
   29    24 S   S    _SG2    35     1.82901   111.48439   -64.91578
   30    27 S   CT   _CA3    26     1.45285   123.22313   177.13720
   31    30 S   HC   HA31    27     1.09549   107.52256   -64.35368
   32    30 S   HC   HA32    28     1.09556   107.97320    52.08461
   33    29 S   CA   _C6_    36     1.78759    98.91150   170.79544
   34    30 S   CO3  _C3_    29     1.52963   114.07371   174.07864
   35    34 S   O2Z  _O31    30     1.26375   116.06882    -0.41543
   36    34 S   O2Z  _O32    31     1.26427   114.41219   179.63577
   37    33 S   CA   _C5_    37     1.40212   118.65827    77.68530
   38    37 S   HA   _H4_    38     1.08855   120.61717    -0.94729
   39    37 S   CA   _C4_    39     1.39975   120.94226   178.76109
   40    39 S   HA   _H3_    40     1.08716   118.60153  -179.73830
   41    39 S   CA   _C9_    41     1.39912   119.60568    -0.28255
   42    41 S   CA   _C8_    42     1.39590   121.03532     0.06256
   43    42 S   HA   _H5_    43     1.08703   121.60216   179.55281
   44    41 S   NO2  _N4_    48     1.45903   119.44490  -179.90721
   45    44 S   ON   _O34    49     1.23845   117.68026   -20.58966
   46    44 S   ON   _O33    50     1.23847   117.65085   159.44142
   47    33 S   CA   _C7_    44     1.40303   123.57940  -103.98818
   48    47 S   NO2  _N5_    45     1.44433   120.59698     2.06942
   49    48 S   ON   _O36    46     1.23726   116.84254  -105.28402
   50    48 S   ON   _O35    47     1.23767   116.97276    75.70382
  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   8   4   8   3   7   8   3   3   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    47    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    42    47    48  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    41    42    43    47    48    49    50  
   35    36  
   36  
    0  
   38    39    40    41    42    47    48    44  
   39    40    41    47  
   40    41    42    43    47    44    45    46  
   41    42    44  
   42    43    47    48    44    45    46  
   43    47    48    49    50    44    45    46  
   47    48    44  
   45    46    47  
   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   2.0020   1.7750   0.001000000  -0.843144165
   38   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   39   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   40   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   41   3.5500   0.0700   0.090000   2.5000   1.7750   0.001000000  -0.843144165
   42   3.5500   0.0700  -0.115000   2.0020   1.7750   0.001000000  -0.843144165
   43   2.4200   0.0300   0.115000   1.3810   1.2100   0.030040813   0.268726247
   44   3.2500   0.1700   0.650000   1.8650   1.6500   0.020864068  -0.347800883
   45   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   46   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   47   3.5500   0.0700   0.090000   2.5000   1.7750   0.001000000  -0.843144165
   48   3.2500   0.1700   0.650000   1.8650   1.6500   0.020864068  -0.347800883
   49   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
   50   2.9600   0.1700  -0.370000   1.8650   1.6500   0.020881802  -0.347800883
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   367.000  1.080
   37    39   469.000  1.400
   39    40   367.000  1.080
   39    41   469.000  1.400
   41    42   469.000  1.400
   41    44   400.000  1.460
   42    43   367.000  1.080
   42    47   469.000  1.400
   47    48   400.000  1.460
   48    49   550.000  1.225
   48    50   550.000  1.225
   44    45   550.000  1.225
   44    46   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    47    85.00000  119.40000
   33    37    38    35.00000  120.00000
   33    37    39    63.00000  120.00000
   33    47    42    63.00000  120.00000
   33    47    48    85.00000  120.00000
   37    39    40    35.00000  120.00000
   37    39    41    63.00000  120.00000
   39    37    38    35.00000  120.00000
   39    41    42    63.00000  120.00000
   39    41    44    85.00000  120.00000
   41    39    40    35.00000  120.00000
   41    42    43    35.00000  120.00000
   41    42    47    63.00000  120.00000
   41    44    45    80.00000  117.50000
   41    44    46    80.00000  117.50000
   42    47    48    85.00000  120.00000
   47    33    37    63.00000  120.00000
   47    42    43    35.00000  120.00000
   47    48    49    80.00000  117.50000
   47    48    50    80.00000  117.50000
   50    48    49    80.00000  125.30000
   44    41    42    85.00000  120.00000
   46    44    45    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    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    39   3.62500 -1.0 2.0
   29    33    47    42   3.62500 -1.0 2.0
   29    33    47    48   3.62500 -1.0 2.0
   33    37    39    40   3.62500 -1.0 2.0
   33    37    39    41   3.62500 -1.0 2.0
   33    47    48    49   0.69950 -1.0 2.0
   33    47    48    50   0.69950 -1.0 2.0
   37    33    47    42   3.62500 -1.0 2.0
   37    33    47    48   3.62500 -1.0 2.0
   37    39   -41    42   3.62500 -1.0 2.0
   37    39    41    44   3.62500 -1.0 2.0
   38    37    39    40   3.62500 -1.0 2.0
   38    37    39    41   3.62500 -1.0 2.0
   39    41    42    43   3.62500 -1.0 2.0
   39    41    42    47   3.62500 -1.0 2.0
   39    41    44    45   0.69950 -1.0 2.0
   39    41    44    46   0.69950 -1.0 2.0
   40    39    41    42   3.62500 -1.0 2.0
   40    39    41    44   3.62500 -1.0 2.0
   41    42   -47    33   3.62500 -1.0 2.0
   41    42    47    48   3.62500 -1.0 2.0
   42    41    44    45   0.69950 -1.0 2.0
   42    41    44    46   0.69950 -1.0 2.0
   42    47    48    49   0.69950 -1.0 2.0
   42    47    48    50   0.69950 -1.0 2.0
   43    42    47    33   3.62500 -1.0 2.0
   43    42    47    48   3.62500 -1.0 2.0
   47    33    37    38   3.62500 -1.0 2.0
   47    33   -37    39   3.62500 -1.0 2.0
   44    41    42    43   3.62500 -1.0 2.0
   44    41    42    47   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
   39    38    37    33   1.10000 -1.0 2.0
   41    40    39    37   1.10000 -1.0 2.0
   42    44    41    39   4.00000 -1.0 2.0
   47    43    42    41   1.10000 -1.0 2.0
   42    48    47    33   4.00000 -1.0 2.0
   49    47    48    50  10.50000 -1.0 2.0
   45    41    44    46  10.50000 -1.0 2.0
END
