* LIGAND DATABASE FILE (OPLS2005)
*
001      50    49     85    124     248
    1     0 S   NP   _N1_     1    28.13124    95.54553   -22.35670
    2     1 S   H    _HN1     2     1.02958    83.40128   -20.98909
    3     1 S   H    _H1_     3     1.02836    30.96960   119.06491
    4     1 S   H    _H2_     4     1.02778    97.63472  -128.67936
    5     1 S   CT   _CA1     5     1.50122   139.64298    92.95780
    6     5 S   HC   _HA1     6     1.09577   105.22247    73.20393
    7     5 S   CO3  _C1_     7     1.53780   112.34248   -46.98960
    8     7 S   O2Z  _O11     8     1.26361   115.00820   -44.88671
    9     7 S   O2Z  _O12     9     1.26235   114.91952   134.22304
   10     5 S   CT   _CB1    10     1.53092   107.42259  -168.91450
   11    10 S   HC   HB11    11     1.09828   109.31735   -50.82442
   12    10 S   HC   HB12    12     1.09817   110.43718    65.72043
   13    10 S   CT   _CG1    13     1.53022   112.66994  -171.90624
   14    13 S   HC   HG11    14     1.09596   110.48494   -64.28628
   15    13 S   HC   HG12    15     1.09656   109.93270    54.91826
   16    13 S   C    _CD1    16     1.51836   112.29779   175.27031
   17    16 S   O    _OE1    17     1.22753   123.27598    -0.18557
   18    16 S   N    _N2_    18     1.38551   111.71641   179.83687
   19    18 S   H    _HN2    19     1.01565   119.08269     4.41584
   20    18 S   CT1  _CA2    20     1.45866   122.89810   177.81278
   21    20 S   HC   _HA2    21     1.09726   108.91743    23.66454
   22    20 S   C    _C2_    22     1.52911   106.84774   -93.36303
   23    22 S   O    _O2_    23     1.22996   123.00455   -28.14918
   24    20 S   CT   _CB2    32     1.53130   112.23808   146.81331
   25    24 S   HC   HB21    33     1.09660   110.27481    54.57690
   26    24 S   HC   HB22    34     1.09550   110.05562   173.26344
   27    22 S   N    _N3_    24     1.38499   112.64395   154.39998
   28    27 S   H    _HN3    25     1.01657   120.36533    -1.46367
   29    24 S   S    _SG2    35     1.82732   111.01079   -66.28195
   30    27 S   CT   _CA3    26     1.45352   122.40658   178.75133
   31    30 S   HC   HA31    27     1.09569   107.62627   -59.48024
   32    30 S   HC   HA32    28     1.09568   107.76226    56.81044
   33    29 S   CMA  _C9_    36     1.81034    99.84485   172.84917
   34    33 S   OM   _O35    37     1.26534   120.54792    58.60670
   35    30 S   CO3  _C3_    29     1.52877   114.42583   178.68567
   36    35 S   O2Z  _O31    30     1.26323   116.11132    -1.52431
   37    35 S   O2Z  _O32    31     1.26454   114.39070   178.51985
   38    33 S   CM   _C8_    38     1.35689   110.42503  -122.90957
   39    38 S   HC   _H7_    39     1.08811   121.41124    -0.44980
   40    38 S   CO4  _C7_    40     1.50059   124.96776  -179.23715
   41    40 S   O    _O36    41     1.22869   122.97831   -19.27366
   42    40 S   CT   _C4_    42     1.51618   116.16192   162.25228
   43    42 S   HC   _H3_    43     1.09620   109.88100   -22.31874
   44    42 S   HC   _H4_    44     1.09667   107.77084  -137.65403
   45    42 S   CT   _C5_    45     1.52070   110.66134   100.56942
   46    45 S   HC   _H5_    46     1.09746   109.60529    57.63830
   47    45 S   HC   _H6_    47     1.09743   109.55873   -59.09402
   48    45 S   CO3  _C6_    48     1.53084   115.00260   179.27882
   49    48 S   O2Z  _O34    49     1.26521   114.08047  -179.43386
   50    48 S   O2Z  _O33    50     1.26143   116.65243     0.60426
  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   5   5   4   3
   6   3   2   1   1   7   3   8   4   8   5   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    27  
   26    29    33  
   29    33  
   28    30    31    32    35    36    37  
   30    31    32    35  
   33    34    38    39    40  
   31    32    35    36    37  
   32    35    36    37  
   35    36    37  
   34    38    39    40    41    42  
   38    39    40  
   36    37  
   37  
    0  
   39    40    41    42    43    44    45  
   40    41    42  
   41    42    43    44    45    46    47    48  
   42    43    44    45  
   43    44    45    46    47    48    49    50  
   44    45    46    47    48  
   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  -0.575000   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   0.382600   2.0020   1.7750   0.023028004  -0.852763146
   34   3.1500   0.2500  -0.373900   1.7825   1.5750   0.001000000  -0.126889456
   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   3.5000   0.0660  -0.120000   1.9750   1.7500   0.005000000  -0.741685710
   43   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   44   2.4200   0.0150   0.060000   1.4250   1.2500   0.008598240   0.268726247
   45   3.5000   0.0660  -0.220000   1.9750   1.7500   0.005000000  -0.741685710
   46   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   47   2.5000   0.0300   0.060000   1.3810   1.2100   0.008598240   0.268726247
   48   3.7500   0.1050   0.700000   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   240.000  1.763
   33    34   745.000  1.250
   33    38   465.000  1.376
   38    39   340.000  1.080
   38    40   320.000  1.462
   40    41   570.000  1.229
   40    42   317.000  1.522
   42    43   340.000  1.090
   42    44   340.000  1.090
   42    45   268.000  1.529
   45    46   340.000  1.090
   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    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    34    95.00000  113.88000
   29    33    38    65.00000  122.11800
   33    38    39    40.00000  120.50800
   33    38    40    60.00000  125.92000
   38    33    34    65.00000  137.10300
   38    40    41    80.00000  123.72100
   38    40    42    65.00000  118.62400
   40    38    39    40.00000  117.72500
   40    42    43    35.00000  109.50000
   40    42    44    35.00000  109.50000
   40    42    45    63.00000  111.10000
   42    40    41    80.00000  120.40000
   42    45    46    37.50000  110.70000
   42    45    47    37.50000  110.70000
   42    45    48    70.00000  109.69300
   44    42    43    33.00000  107.80000
   45    42    43    37.50000  110.70000
   45    42    44    37.50000  110.70000
   45    48    49    70.00000  117.00000
   45    48    50    70.00000  117.00000
   47    45    46    33.00000  107.80000
   48    45    46    35.00000  109.50000
   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   0.00000  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    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   1.00000 -1.0 2.0
   24    29    33    38   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    38    39   7.00000 -1.0 2.0
   29    33    38    40   7.00000 -1.0 2.0
   33    38    40    41   1.00000 -1.0 2.0
   33    38    40    42  -0.33500  1.0 1.0
   33    38    40    42   1.06600 -1.0 2.0
   33    38    40    42  -0.14000  1.0 3.0
   34    33    38    39   7.00000 -1.0 2.0
   34    33    38    40   7.00000 -1.0 2.0
   38    40    42    43   0.00000  1.0 1.0
   38    40    42    44   0.00000  1.0 1.0
   38    40    42    45   0.65300  1.0 1.0
   38    40    42    45  -0.03850 -1.0 2.0
   38    40    42    45   0.33900  1.0 3.0
   39    38    40    41   0.00000  1.0 1.0
   39    38    40    42   0.04550  1.0 1.0
   39    38    40    42   0.83000 -1.0 2.0
   39    38    40    42  -0.04000  1.0 3.0
   40    42    45    46  -0.11250  1.0 3.0
   40    42    45    47  -0.11250  1.0 3.0
   40    42    45    48  -0.30950  1.0 1.0
   40    42    45    48   1.11150 -1.0 2.0
   40    42    45    48   0.40350  1.0 3.0
   41    40    42    43   0.00000  1.0 1.0
   41    40    42    44   0.00000  1.0 1.0
   41    40    42    45   0.30150 -1.0 2.0
   42    45    48    49   0.41150 -1.0 2.0
   42    45    48    50   0.41150 -1.0 2.0
   43    42    45    46   0.15000  1.0 3.0
   43    42    45    47   0.15000  1.0 3.0
   43    42    45    48  -0.11250  1.0 3.0
   44    42    45    46   0.15000  1.0 3.0
   44    42    45    47   0.15000  1.0 3.0
   44    42    45    48  -0.11250  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
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
   29    34    33    38  15.00000 -1.0 2.0
   40    39    38    33  15.00000 -1.0 2.0
   38    42    40    41  10.50000 -1.0 2.0
   49    45    48    50  10.50000 -1.0 2.0
END
