* LIGAND DATABASE FILE (OPLS2005)
*
001      50    49     85    124     248
    1     0 S   NP   _N1_     1    29.36809    92.69011   -22.47260
    2     1 S   H    _HN1     2     1.02796    17.05348   155.54176
    3     1 S   H    _H1_     3     1.02790    98.10202   -77.23623
    4     1 S   H    _H2_     4     1.02997    98.24518    32.46518
    5     1 S   CT   _CA1     5     1.50209   127.98112   156.29356
    6     5 S   HC   _HA1     6     1.09573   105.27435    59.34864
    7     5 S   CO3  _C1_     7     1.53776   112.50722   -60.82315
    8     7 S   O2Z  _O11     8     1.26348   115.09621   -41.21708
    9     7 S   O2Z  _O12     9     1.26265   114.92314   137.88367
   10     5 S   CT   _CB1    10     1.52931   107.06860   177.10234
   11    10 S   HC   HB11    11     1.09813   109.04016   -51.96788
   12    10 S   HC   HB12    12     1.09762   110.12718    64.23200
   13    10 S   CT   _CG1    13     1.53019   113.26393  -173.61752
   14    13 S   HC   HG11    14     1.09570   110.16601   -64.19036
   15    13 S   HC   HG12    15     1.09603   110.43488    55.17874
   16    13 S   C    _CD1    16     1.51765   111.53945   174.83901
   17    16 S   O    _OE1    17     1.22754   122.85927   -21.31864
   18    16 S   N    _N2_    18     1.38539   112.29082   159.82682
   19    18 S   H    _HN2    19     1.01537   119.33036     2.83352
   20    18 S   CT1  _CA2    20     1.46199   122.95861  -178.37057
   21    20 S   HC   _HA2    21     1.09466   109.20950    -2.35352
   22    20 S   C    _C2_    22     1.53445   108.42052  -117.55019
   23    22 S   O    _O2_    23     1.23046   122.50501  -144.97669
   24    20 S   CT   _CB2    32     1.53390   111.85311   119.90417
   25    24 S   HC   HB21    33     1.09685   109.28576    67.02509
   26    24 S   HC   HB22    34     1.09516   110.87447  -176.39218
   27    22 S   N    _N3_    24     1.38438   113.53998    41.96185
   28    27 S   H    _HN3    25     1.01617   119.46353    -2.57413
   29    24 S   S    _SG2    35     1.83118   115.21493   -51.88481
   30    27 S   CT   _CA3    26     1.45270   123.00946   177.08557
   31    30 S   HC   HA31    27     1.09555   107.41494   -65.99242
   32    30 S   HC   HA32    28     1.09562   108.04379    50.37927
   33    29 S   CT   _C6_    36     1.83517   101.12857   -64.73497
   34    33 S   HC   _H3_    37     1.09168   110.61883    51.11518
   35    30 S   CO3  _C3_    29     1.52906   114.28010   172.44043
   36    35 S   O2Z  _O31    30     1.26345   116.14119    -1.73133
   37    35 S   O2Z  _O32    31     1.26453   114.38425   178.38335
   38    33 S   CM   _C4_    38     1.49976   109.37881   -73.13250
   39    38 S   HC   _H5_    39     1.09115   117.24250   -63.58662
   40    33 S   CO4  _C7_    43     1.53733   106.39321   167.04389
   41    40 S   O    _O35    44     1.23370   122.20035    96.37904
   42    38 S   CMA  _C5_    40     1.51462   123.47019   113.08132
   43    42 S   OM   _O33    41     1.26236   119.36414  -168.48850
   44    42 S   OM   _O34    42     1.26142   122.30768    11.65012
   45    40 S   CT   _C8_    45     1.52303   115.98473   -82.62708
   46    45 S   Cl   Cl1_    46     1.78337   109.24432   146.90747
   47    45 S   HC   _H4_    47     1.09279   109.52581    30.81049
   48    45 S   CO3  _C9_    48     1.52427   113.14293   -93.19316
   49    48 S   O2Z  _O37    49     1.26208   116.70917   -27.07805
   50    48 S   O2Z  _O36    50     1.26689   114.46467   153.59501
  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
  12   6   2   1   1   7   4   8   4   2   1   1   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    42    40    41    45  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    42    43    44    40    41    45    46    47    48  
   38    39    42    40    41    45  
   36    37  
   37  
    0  
   39    42    43    44    40    41    45  
   42    43    44    40  
   41    45    46    47    48    49    50    42  
   45    46    47    48  
   43    44  
   44  
    0  
   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   0.107500   1.9750   1.7500   0.005000000  -0.741685710
   34   2.4200   0.0150   0.060000   1.4250   1.2500   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   0.470000   2.1120   1.8750   0.001000000  -0.126889456
   41   2.9600   0.2100  -0.470000   1.6780   1.4800   0.001000000  -0.126889456
   42   3.5500   0.0760   0.149000   2.0020   1.7750   0.023028004  -0.852763146
   43   3.1500   0.2500  -0.773900   1.7000   1.5000   0.001000000  -0.126889456
   44   3.1500   0.2500  -0.773900   1.7000   1.5000   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   2.4200   0.0150   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    42   465.000  1.376
   42    43   745.000  1.250
   42    44   745.000  1.250
   40    41   570.000  1.229
   40    45   317.000  1.522
   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
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    75.00000  110.18000
   33    38    39    35.00000  117.00000
   33    38    42    70.00000  124.00000
   33    40    41    80.00000  120.40000
   33    40    45    70.00000  116.00000
   38    33    34    35.00000  109.50000
   38    42    43    65.00000  137.10300
   38    42    44    65.00000  137.10300
   42    38    39    40.00000  120.50800
   44    42    43    65.00000  121.00000
   40    33    34    35.00000  109.50000
   40    33    38    70.00000  109.06800
   40    45    46    70.00000  110.66000
   40    45    47    35.00000  109.50000
   40    45    48    70.00000  107.85200
   45    40    41    80.00000  120.40000
   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
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    42   0.42700  1.0 1.0
   29    33    38    42  -0.70350 -1.0 2.0
   29    33    38    42  -0.43150  1.0 3.0
   29    33    40    41   0.30150 -1.0 2.0
   29    33    40    45   0.65300  1.0 1.0
   29    33    40    45  -0.03850 -1.0 2.0
   29    33    40    45   0.33900  1.0 3.0
   33    38    42    43   7.00000 -1.0 2.0
   33    38    42    44   7.00000 -1.0 2.0
   33    40    45    46   0.65300  1.0 1.0
   33    40    45    46  -0.03850 -1.0 2.0
   33    40    45    46   0.33900  1.0 3.0
   33    40    45    47   0.00000  1.0 1.0
   33    40    45    48   0.65300  1.0 1.0
   33    40    45    48  -0.03850 -1.0 2.0
   33    40    45    48   0.33900  1.0 3.0
   34    33    38    39   0.33100  1.0 3.0
   34    33    38    42   0.00000  1.0 1.0
   34    33    40    41   0.00000  1.0 1.0
   34    33    40    45   0.00000  1.0 1.0
   38    33    40    41   0.30150 -1.0 2.0
   38    33    40    45   0.65300  1.0 1.0
   38    33    40    45  -0.03850 -1.0 2.0
   38    33    40    45   0.33900  1.0 3.0
   39    38    42    43   7.00000 -1.0 2.0
   39    38    42    44   7.00000 -1.0 2.0
   40    33    38    39   0.00000  1.0 1.0
   40    33    38    42  -0.51250  1.0 1.0
   40    33    38    42  -0.88800 -1.0 2.0
   40    33    38    42   0.08850  1.0 3.0
   40    45    48    49   0.30150 -1.0 2.0
   40    45    48    50   0.30150 -1.0 2.0
   41    40    45    46   0.30150 -1.0 2.0
   41    40    45    47   0.00000  1.0 1.0
   41    40    45    48   0.30150 -1.0 2.0
   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
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    42  15.00000 -1.0 2.0
   43    44    42    38  15.00000 -1.0 2.0
   33    45    40    41  10.50000 -1.0 2.0
   49    45    48    50  10.50000 -1.0 2.0
END
