* LIGAND DATABASE FILE (OPLS2005)
*
001      50    49     85    124     248
    1     0 S   NP   _N1_     1    28.21013    96.68047   -22.08352
    2     1 S   H    _HN1     2     1.02776   102.11191  -120.28688
    3     1 S   H    _H1_     3     1.02957    75.43630   -14.22373
    4     1 S   H    _H2_     4     1.02835    36.23613   135.90180
    5     1 S   CT   _CA1     5     1.50136   140.13603    90.28226
    6     5 S   HC   _HA1     6     1.09575   105.20375    86.04211
    7     5 S   CO3  _C1_     7     1.53774   112.34788   -34.12617
    8     7 S   O2Z  _O11     8     1.26366   114.99344   -44.08981
    9     7 S   O2Z  _O12     9     1.26232   114.92488   134.94766
   10     5 S   CT   _CB1    10     1.53090   107.41426  -156.07024
   11    10 S   HC   HB11    11     1.09829   109.29501   -50.51201
   12    10 S   HC   HB12    12     1.09815   110.44309    66.02851
   13    10 S   CT   _CG1    13     1.53031   112.69812  -171.57753
   14    13 S   HC   HG11    14     1.09592   110.51342   -65.09376
   15    13 S   HC   HG12    15     1.09659   109.89617    54.11703
   16    13 S   C    _CD1    16     1.51852   112.27017   174.46445
   17    16 S   O    _OE1    17     1.22763   123.25068     1.74932
   18    16 S   N    _N2_    18     1.38544   111.75272  -178.20463
   19    18 S   H    _HN2    19     1.01563   119.12182     3.93890
   20    18 S   CT1  _CA2    20     1.45865   122.86997   177.65916
   21    20 S   HC   _HA2    21     1.09732   108.82788    25.59205
   22    20 S   C    _C2_    22     1.52929   106.89219   -91.40917
   23    22 S   O    _O2_    23     1.22994   123.00980   -29.09529
   24    20 S   CT   _CB2    32     1.53126   112.21904   148.75635
   25    24 S   HC   HB21    33     1.09598   110.23245    53.18049
   26    24 S   HC   HB22    34     1.09486   109.98836   172.25950
   27    22 S   N    _N3_    24     1.38516   112.61544   153.22975
   28    27 S   H    _HN3    25     1.01652   120.31637    -0.33804
   29    24 S   S    _SG2    35     1.82744   110.97116   -67.61045
   30    27 S   CT   _CA3    26     1.45358   122.47273   178.79829
   31    30 S   HC   HA31    27     1.09560   107.44544   -64.90030
   32    30 S   HC   HA32    28     1.09571   107.96918    51.42208
   33    29 S   CT   _C8_    36     1.82921    99.43962   170.90901
   34    33 S   HC   _H4_    37     1.09529   108.45178   -56.88330
   35    30 S   CO3  _C3_    29     1.52896   114.41713   173.55883
   36    35 S   O2Z  _O31    30     1.26329   116.12302     1.71304
   37    35 S   O2Z  _O32    31     1.26463   114.39612  -178.19897
   38    33 S   CM   _C4_    38     1.50393   111.12706    67.36230
   39    38 S   HC   _H5_    39     1.08951   115.78467    60.50911
   40    33 S   CO3  _C9_    48     1.53616   103.24675  -172.54181
   41    40 S   O2Z  _O37    49     1.26552   117.26349   -78.52118
   42    40 S   O2Z  _O36    50     1.26830   114.45253   101.51643
   43    38 S   CMA  _C5_    40     1.35516   125.43579  -118.64375
   44    43 S   OM   _O35    41     1.26428   130.23276    -0.52227
   45    43 S   CT   _C6_    42     1.53419   116.34238   178.66177
   46    45 S   Cl   Cl1_    43     1.79639   111.72096  -110.55876
   47    45 S   HC   _H3_    44     1.09778   110.30217     3.85854
   48    45 S   CO3  _C7_    45     1.53811   113.86687   122.45083
   49    48 S   O2Z  _O34    46     1.26441   117.61369    99.65367
   50    48 S   O2Z  _O33    47     1.26911   114.25256   -81.86619
  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   8   5   4   3
   9   6   2   1   1  10   4   3   1   1   7   4   5   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    40    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    43    40    41    42  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    43    44    45    40    41    42  
   38    39    43    40    41    42  
   36    37  
   37  
    0  
   39    43    44    45    46    47    48    40    41    42  
   43    44    45    40  
   41    42    43  
   42  
    0  
   44    45    46    47    48    49    50  
   45    46    47    48  
   46    47    48    49    50  
   47    48    49    50  
   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  -0.335000   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   0.007500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   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   3.5500   0.0760  -0.716200   2.0020   1.7750   0.023028004  -0.852763146
   39   2.4200   0.0300   0.115000   1.4250   1.2500   0.008598240   0.268726247
   40   3.7500   0.1050   0.700000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   42   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   43   3.5500   0.0760   0.375100   2.0020   1.7750   0.023028004  -0.852763146
   44   3.1500   0.2500  -0.773900   1.7825   1.5750   0.001000000  -0.126889456
   45   3.5000   0.0660  -0.006000   1.9750   1.7500   0.005000000  -0.741685710
   46   3.4000   0.3000  -0.080000   2.1950   1.9500   0.001000000   0.320982824
   47   2.5000   0.0300   0.100000   1.3810   1.2100   0.008598240   0.268726247
   48   3.7500   0.1050   0.586000   2.1120   1.8750   0.001000000  -0.126889456
   49   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   50   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
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   340.000  1.090
   33    38   317.000  1.510
   33    40   317.000  1.522
   38    39   340.000  1.080
   38    43   465.000  1.376
   43    44   745.000  1.250
   43    45   270.000  1.512
   45    46   245.000  1.781
   45    47   340.000  1.090
   45    48   317.000  1.522
   48    49   656.000  1.250
   48    50   656.000  1.250
   40    41   656.000  1.250
   40    42   656.000  1.250
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    35.00000  109.50000
   29    33    38    75.00000  112.20000
   29    33    40    70.00000  116.78000
   33    38    39    35.00000  117.00000
   33    38    43    70.00000  124.00000
   33    40    41    70.00000  117.00000
   33    40    42    70.00000  117.00000
   38    33    34    35.00000  109.50000
   38    43    44    65.00000  137.10300
   38    43    45    65.00000  122.18000
   43    38    39    40.00000  120.50800
   43    45    46    75.00000  111.90500
   43    45    47    45.00000  110.52000
   43    45    48    65.00000  111.94000
   45    43    44    85.00000  112.85300
   45    48    49    70.00000  117.00000
   45    48    50    70.00000  117.00000
   47    45    46    51.00000  107.60000
   48    45    46    69.00000  109.80000
   48    45    47    35.00000  109.50000
   50    48    49    80.00000  126.00000
   40    33    34    35.00000  109.50000
   40    33    38    65.00000  111.94000
   42    40    41    80.00000  126.00000
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   0.32350  1.0 3.0
   24    29    33    38  -0.62250  1.0 1.0
   24    29    33    38  -0.38450 -1.0 2.0
   24    29    33    38   0.81900  1.0 3.0
   24    29    33    40   0.01700  1.0 1.0
   24    29    33    40  -0.23550 -1.0 2.0
   24    29    33    40   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   0.00000  1.0 1.0
   29    33    38    43   0.42700  1.0 1.0
   29    33    38    43  -0.70350 -1.0 2.0
   29    33    38    43  -0.43150  1.0 3.0
   29    33    40    41   0.30150 -1.0 2.0
   29    33    40    42   0.30150 -1.0 2.0
   33    38    43    44   7.00000 -1.0 2.0
   33    38    43    45   7.00000 -1.0 2.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    43   0.00000  1.0 1.0
   34    33    40    41   0.00000  1.0 1.0
   34    33    40    42   0.00000  1.0 1.0
   38    33    40    41   0.30150 -1.0 2.0
   38    33    40    42   0.30150 -1.0 2.0
   38    43    45    46   0.09700  1.0 1.0
   38    43    45    46   0.15600 -1.0 2.0
   38    43    45    46  -0.50800  1.0 3.0
   38    43    45    47   0.00000  1.0 1.0
   38    43    45    48  -0.51250  1.0 1.0
   38    43    45    48  -0.88800 -1.0 2.0
   38    43    45    48   0.08850  1.0 3.0
   39    38    43    44   7.00000 -1.0 2.0
   39    38    43    45   7.00000 -1.0 2.0
   43    45    48    49   0.30150 -1.0 2.0
   43    45    48    50   0.30150 -1.0 2.0
   44    43    45    46   0.09700  1.0 1.0
   44    43    45    46   0.15600 -1.0 2.0
   44    43    45    46  -0.50800  1.0 3.0
   44    43    45    47   0.00000  1.0 1.0
   44    43    45    48   0.09700  1.0 1.0
   44    43    45    48   0.15600 -1.0 2.0
   44    43    45    48  -0.50800  1.0 3.0
   46    45    48    49   0.00000  1.0 1.0
   46    45    48    50   0.00000  1.0 1.0
   47    45    48    49   0.00000  1.0 1.0
   47    45    48    50   0.00000  1.0 1.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    43  -0.51250  1.0 1.0
   40    33    38    43  -0.88800 -1.0 2.0
   40    33    38    43   0.08850  1.0 3.0
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
   33    39    38    43  15.00000 -1.0 2.0
   45    44    43    38  15.00000 -1.0 2.0
   49    45    48    50  10.50000 -1.0 2.0
   41    33    40    42  10.50000 -1.0 2.0
END
