* LIGAND DATABASE FILE (OPLS2005)
*
001      50    50     86    127     246
    1     0 S   NP   _N1_     1    28.84249    94.87894   -24.04167
    2     1 S   H    _HN1     2     1.02949    80.54771     9.78571
    3     1 S   H    _H1_     3     1.02829    27.63934   173.39167
    4     1 S   H    _H2_     4     1.02788   110.19230   -96.42881
    5     1 S   CT   _CA1     5     1.50111   129.24784   118.47721
    6     5 S   HC   _HA1     6     1.09573   105.19062    83.19272
    7     5 S   CO3  _C1_     7     1.53788   112.49325   -37.04104
    8     7 S   O2Z  _O11     8     1.26372   115.00573   -41.87274
    9     7 S   O2Z  _O12     9     1.26241   114.94957   137.27848
   10     5 S   CT   _CB1    10     1.53080   107.42432  -158.80841
   11    10 S   HC   HB11    11     1.09834   109.37370   -49.58371
   12    10 S   HC   HB12    12     1.09812   110.44517    67.02880
   13    10 S   CT   _CG1    13     1.52991   112.60560  -170.55410
   14    13 S   HC   HG11    14     1.09579   110.64710   -65.90517
   15    13 S   HC   HG12    15     1.09672   109.76716    53.32571
   16    13 S   C    _CD1    16     1.51798   112.21795   173.79572
   17    16 S   O    _OE1    17     1.22729   123.29272     7.80293
   18    16 S   N    _N2_    18     1.38655   111.68468  -172.31170
   19    18 S   H    _HN2    19     1.01587   118.93339     1.71418
   20    18 S   CT1  _CA2    20     1.46218   123.40432   177.21948
   21    20 S   HC   _HA2    21     1.09741   109.34929     3.47818
   22    20 S   C    _C2_    22     1.53587   108.64642  -111.93557
   23    22 S   O    _O2_    23     1.23054   122.27799  -148.47355
   24    20 S   CT   _CB2    32     1.53384   111.57401   125.51139
   25    24 S   HC   HB21    33     1.09637   109.86868    56.01386
   26    24 S   HC   HB22    34     1.09563   110.00702   174.79745
   27    22 S   N    _N3_    24     1.38328   113.74054    39.03335
   28    27 S   H    _HN3    25     1.01576   119.60663    -3.30381
   29    24 S   S    _SG2    35     1.82151   111.44814   -65.16816
   30    27 S   CT   _CA3    26     1.45288   123.23837   177.13263
   31    30 S   HC   HA31    27     1.09547   107.51139   -64.67587
   32    30 S   HC   HA32    28     1.09555   107.99098    51.77471
   33    29 S   CM   _C8_    36     1.69865   103.19936   179.04305
   34    30 S   CO3  _C3_    29     1.52966   114.05475   173.77351
   35    34 S   O2Z  _O31    30     1.26379   116.06068    -0.55355
   36    34 S   O2Z  _O32    31     1.26423   114.41751   179.50742
   37    33 S   CM   _C7_    37     1.32541   132.23751    -0.17583
   38    37 S   HC   _H6_    38     1.07895   126.39187     0.07913
   39    37 S   CM   _C6_    39     1.42594   109.41640  -179.86012
   40    39 S   OS   _O34    40     1.39267   109.38902    -0.21029
   41    39 S   CM   _C5_    43     1.34167   128.22309   180.00000
   42    33 S   CO4  _C9_    41     1.47231   121.97026   179.84051
   43    42 S   O    _O33    42     1.22097   125.82381    -0.04846
   44    41 S   CO3  _C10    44     1.53488   119.23165    -0.39217
   45    44 S   O2Z  _O36    45     1.26377   114.85981   103.13016
   46    44 S   O2Z  _O35    46     1.26391   115.11187   -77.36078
   47    41 S   CT   _C4_    47     1.49777   124.82214   179.56524
   48    47 S   HC   _H3_    48     1.09490   110.14927   121.48796
   49    47 S   HC   _H4_    49     1.09429   112.57035     1.34348
   50    47 S   HC   _H5_    50     1.09481   110.29853  -118.95509
  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
   7   2   1   1   8   4  11   5   8   1   1   6   2   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    42    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    39    40    42    43  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    40    42    43    41  
   35    36  
   36  
    0  
   38    39    40    42    43    41    44    47  
   39    40    42    41  
   40    42    43    41    44    45    46    47    48    49    50  
   42    43    41    44    47  
   44    45    46    47    48    49    50    42  
   43  
    0  
   45    46    47    48    49    50  
   46    47  
   47  
   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  -0.175000   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   3.5500   0.0760   0.007500   2.0020   1.7750   0.023028004  -0.852763146
   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   0.0760  -0.115000   2.0020   1.7750   0.023028004  -0.852763146
   38   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   39   3.5500   0.0760   0.085000   2.0020   1.7750   0.023028004  -0.852763146
   40   2.8500   0.1400  -0.165000   1.5900   1.4000   0.020110767  -0.896042159
   41   3.5500   0.0760  -0.310300   2.0020   1.7750   0.023028004  -0.852763146
   42   3.7500   0.1050   0.510000   2.1120   1.8750   0.001000000  -0.126889456
   43   2.9600   0.2100  -0.430000   1.6780   1.4800   0.001000000  -0.126889456
   44   3.7500   0.1050   0.910300   2.1120   1.8750   0.001000000  -0.126889456
   45   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   46   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   47   3.5000   0.0660  -0.180000   1.9750   1.7500   0.005000000  -0.741685710
   48   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   49   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
   50   2.5000   0.0300   0.060000   1.4250   1.2500   0.008598240   0.268726247
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   240.000  1.763
   33    37   549.000  1.340
   33    42   320.000  1.462
   37    38   340.000  1.080
   37    39   380.000  1.444
   39    40   440.000  1.360
   39    41   549.000  1.340
   40    42   214.000  1.327
   42    43   570.000  1.229
   41    44   230.000  1.545
   41    47   317.000  1.510
   44    45   656.000  1.250
   44    46   656.000  1.250
   47    48   340.000  1.090
   47    49   340.000  1.090
   47    50   340.000  1.090
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    85.00000  102.41200
   26    24    25    33.00000  107.80000
   29    24    25    35.00000  109.50000
   29    24    26    35.00000  109.50000
   29    33    37    65.00000  122.11800
   29    33    42    65.00000  124.36000
   33    37    38    35.00000  120.00000
   33    37    39    70.00000  123.01800
   33    42    40    90.00000  111.29400
   33    42    43    80.00000  123.72100
   37    39    40    80.00000  120.01400
   37    39    41    70.00000  123.01800
   39    37    38    35.00000  120.00000
   39    40    42    90.00000  114.22900
   39    41    44    55.00000  124.75400
   39    41    47    70.00000  124.00000
   40    42    43    83.00000  123.40000
   42    33    37    65.00000  118.96000
   41    39    40    80.00000  120.01400
   41    44    45    85.00000  113.83300
   41    44    46    85.00000  113.83300
   41    47    48    35.00000  109.50000
   41    47    49    35.00000  109.50000
   41    47    50    35.00000  109.50000
   46    44    45    80.00000  126.00000
   47    41    44    65.00000  117.04000
   49    47    48    33.00000  107.80000
   50    47    48    33.00000  107.80000
   50    47    49    33.00000  107.80000
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   0.00000  1.0 1.0
   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   1.00000 -1.0 2.0
   24    29    33    42   1.00000 -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   7.00000 -1.0 2.0
   29    33    37    39   7.00000 -1.0 2.0
   29    33    42    40   1.50000 -1.0 2.0
   29    33    42    43  -0.52200  1.0 1.0
   29    33    42    43   0.82950 -1.0 2.0
   33    37   -39    40  -0.51250  1.0 1.0
   33    37   -39    40   1.23350 -1.0 2.0
   33    37    39    41   0.28850  1.0 1.0
   33    37    39    41   2.61350 -1.0 2.0
   33    37    39    41   0.78400  1.0 3.0
   37    33   -42    40  -0.56150  1.0 1.0
   37    33   -42    40   2.19150 -1.0 2.0
   37    33    42    43   1.00000 -1.0 2.0
   37    39   -40    42  -1.93650  1.0 1.0
   37    39   -40    42   2.17750 -1.0 2.0
   37    39   -40    42  -0.40250  1.0 3.0
   37    39    41    44   7.00000 -1.0 2.0
   37    39    41    47   7.00000 -1.0 2.0
   38    37    39    40   0.00000  1.0 1.0
   38    37    39    41  -0.18600  1.0 3.0
   39    40   -42    33   2.00000 -1.0 2.0
   39    40    42    43   3.00000 -1.0 2.0
   39    41    44    45  -0.04000 -1.0 2.0
   39    41    44    45  -0.29050  1.0 3.0
   39    41    44    46  -0.04000 -1.0 2.0
   39    41    44    46  -0.29050  1.0 3.0
   39    41    47    48   0.00000  1.0 1.0
   39    41    47    49   0.00000  1.0 1.0
   39    41    47    50   0.00000  1.0 1.0
   40    39    41    44   7.00000 -1.0 2.0
   40    39    41    47   7.00000 -1.0 2.0
   42    33    37    38   7.00000 -1.0 2.0
   42    33   -37    39   7.00000 -1.0 2.0
   41    39    40    42  -1.93650  1.0 1.0
   41    39    40    42   2.17750 -1.0 2.0
   41    39    40    42  -0.40250  1.0 3.0
   44    41    47    48   0.15000  1.0 3.0
   44    41    47    49   0.15000  1.0 3.0
   44    41    47    50   0.15000  1.0 3.0
   47    41    44    45  -0.64400  1.0 1.0
   47    41    44    45   0.26850 -1.0 2.0
   47    41    44    46  -0.64400  1.0 1.0
   47    41    44    46   0.26850 -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
   29    42    33    37   1.10000 -1.0 2.0
   39    38    37    33   1.10000 -1.0 2.0
   37    40    39    41   1.10000 -1.0 2.0
   33    40    42    43  10.50000 -1.0 2.0
   44    47    41    39   1.10000 -1.0 2.0
   45    41    44    46  10.50000 -1.0 2.0
END
