* LIGAND DATABASE FILE (OPLS2005)
*
001      49    49     83    126     242
    1     0 S   NP   _N1_     1    28.28061    96.66076   -21.44837
    2     1 S   H    _HN1     2     1.02947    75.30516   -31.62547
    3     1 S   H    _H1_     3     1.02832    37.35646   116.25493
    4     1 S   H    _H2_     4     1.02775   100.50756  -137.99040
    5     1 S   CT   _CA1     5     1.50178   141.92464    72.86742
    6     5 S   HC   _HA1     6     1.09578   105.17452    86.04320
    7     5 S   CO3  _C1_     7     1.53800   111.93100   -34.02280
    8     7 S   O2Z  _O11     8     1.26376   115.01991   -51.47262
    9     7 S   O2Z  _O12     9     1.26204   114.90449   126.99447
   10     5 S   CT   _CB1    10     1.53053   107.32316  -156.21242
   11    10 S   HC   HB11    11     1.09841   109.41592   -49.38912
   12    10 S   HC   HB12    12     1.09806   110.48664    67.16357
   13    10 S   CT   _CG1    13     1.53037   112.63902  -170.28509
   14    13 S   HC   HG11    14     1.09588   110.67259   -64.44965
   15    13 S   HC   HG12    15     1.09656   109.82949    54.79065
   16    13 S   C    _CD1    16     1.51859   111.89480   175.29031
   17    16 S   O    _OE1    17     1.22811   123.22451     9.04344
   18    16 S   N    _N2_    18     1.38439   112.01920  -171.32457
   19    18 S   H    _HN2    19     1.01931   119.30987     0.48939
   20    18 S   CT1  _CA2    20     1.45835   122.75424   179.67314
   21    20 S   HC   _HA2    21     1.09742   108.51624    33.34275
   22    20 S   C    _C2_    22     1.52993   107.67408   -83.97408
   23    22 S   O    _O2_    23     1.22949   123.24457   -25.85708
   24    20 S   CT   _CB2    32     1.53098   111.98011   156.28391
   25    24 S   HC   HB21    33     1.09639   109.78380    57.32293
   26    24 S   HC   HB22    34     1.09547   110.88692   175.40407
   27    22 S   N    _N3_    24     1.38551   112.40863   156.78701
   28    27 S   H    _HN3    25     1.01639   120.33616    -2.32843
   29    24 S   S    _SG2    35     1.82809   111.10667   -64.57367
   30    27 S   CT   _CA3    26     1.45348   122.53299   178.60002
   31    30 S   HC   HA31    27     1.09565   107.86307   -54.94532
   32    30 S   HC   HA32    28     1.09560   107.57822    61.41430
   33    29 S   CA   _C8_    36     1.79804    98.59816   152.53122
   34    30 S   CO3  _C3_    29     1.52899   114.26712  -176.85154
   35    34 S   O2Z  _O31    30     1.26348   116.04968     0.75407
   36    34 S   O2Z  _O32    31     1.26435   114.42555  -179.29446
   37    33 S   CA   _C4_    37     1.41283   120.12065    88.68900
   38    37 S   CA   _C5_    38     1.40419   118.72542   179.48376
   39    38 S   Cl   Cl2_    39     1.73184   120.25733   178.91953
   40    37 S   NE   _N5_    47     1.39486   120.78360    -2.97421
   41    40 S   H    _H3_    48     1.01204   119.69619     7.03681
   42    40 S   H    _H4_    49     1.01169   120.06524   176.11521
   43    38 S   CA   _C6_    40     1.38757   118.34725    -1.46473
   44    43 S   Cl   Cl1_    41     1.72317   123.30089  -179.52605
   45    43 S   NB   _N4_    42     1.34770   124.08508     0.59676
   46    33 S   CA   _C7_    43     1.40443   121.37366   -93.17688
   47    46 S   CO3  _C9_    44     1.50213   122.07035     1.52726
   48    47 S   O2Z  _O34    45     1.26895   116.20630  -114.64762
   49    47 S   O2Z  _O33    46     1.27034   116.98900    66.26114
  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
  12   2   1   1  10   8   4   4   1   1   4   2   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    34    24    25    26    29  
   27    28    30    24  
   25    26    29    33    37    46    27  
   26    29    33  
   29    33  
   28    30    31    32    34    35    36  
   30    31    32    34  
   33    37    38    45    46    47    40  
   31    32    34    35    36  
   32    34    35    36  
   34    35    36  
   37    38    39    43    45    46    47    48    49    40    41    42  
   35    36  
   36  
    0  
   38    39    43    44    45    46    47    40    41    42  
   39    43    44    45    46    40    41    42  
   43    44    45    40  
   41    42    43    46  
   42  
    0  
   44    45    46    47  
   45    46  
   46    47    48    49  
   47    48    49  
   48    49  
   49  
    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  -0.139500   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   0.492000   2.0020   1.7750   0.001000000  -0.843144165
   38   3.5500   0.0700  -0.112000   2.5000   1.7750   0.001000000  -0.843144165
   39   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   40   3.3000   0.1700  -0.920000   1.8650   1.6500   0.051222218  -2.220205820
   41   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   42   0.5000   0.0300   0.360000   0.9960   0.8600   0.030040813  -0.651083722
   43   3.5500   0.0700   0.665000   2.5000   1.7750   0.001000000  -0.843144165
   44   3.4000   0.3000  -0.180000   2.1950   1.9500   0.001000000   0.320982824
   45   3.2500   0.1700  -0.678000   1.8650   1.6500   0.001000000  -0.511443539
   46   3.5500   0.0700   0.370000   2.0020   1.7750   0.001000000  -0.843144165
   47   3.7500   0.1050   0.715000   2.1120   1.8750   0.001000000  -0.126889456
   48   2.9600   0.2100  -0.800000   1.7000   1.5000   0.001000000  -0.126889456
   49   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    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    46   469.000  1.400
   37    38   469.000  1.400
   37    40   481.000  1.340
   38    39   300.000  1.725
   38    43   469.000  1.400
   43    44   300.000  1.725
   43    45   483.000  1.339
   45    46   483.000  1.339
   46    47   400.000  1.490
   47    48   656.000  1.250
   47    49   656.000  1.250
   40    41   434.000  1.010
   40    42   434.000  1.010
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    46    85.00000  119.40000
   33    37    38    63.00000  120.00000
   33    37    40    70.00000  120.10000
   33    46    45    70.00000  124.00000
   33    46    47    85.00000  120.00000
   37    38    39    75.00000  120.00000
   37    38    43    63.00000  120.00000
   37    40    41    35.00000  113.50000
   37    40    42    35.00000  113.50000
   38    43    44    75.00000  120.00000
   38    43    45    70.00000  124.00000
   43    38    39    75.00000  120.00000
   43    45    46    70.00000  117.00000
   45    43    44    60.00000  120.00000
   45    46    47    75.00000  117.56100
   46    33    37    63.00000  120.00000
   46    47    48    80.00000  120.40000
   46    47    49    80.00000  120.40000
   49    47    48    80.00000  126.00000
   40    37    38    70.00000  120.10000
   42    40    41    35.00000  109.00000
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  -0.35400  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    46   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    40   3.62500 -1.0 2.0
   29    33    46    45   3.62500 -1.0 2.0
   29    33    46    47   3.62500 -1.0 2.0
   33    37    38    39   3.62500 -1.0 2.0
   33    37    38    43   3.62500 -1.0 2.0
   33    37    40    41   1.00000 -1.0 2.0
   33    37    40    42   1.00000 -1.0 2.0
   33    46    47    48   1.05000 -1.0 2.0
   33    46    47    49   1.05000 -1.0 2.0
   37    33    46    45   3.62500 -1.0 2.0
   37    33    46    47   3.62500 -1.0 2.0
   37    38    43    44   3.62500 -1.0 2.0
   37    38   -43    45   3.62500 -1.0 2.0
   38    37    40    41   1.00000 -1.0 2.0
   38    37    40    42   1.00000 -1.0 2.0
   38    43    45    46   3.62500 -1.0 2.0
   39    38    43    44   3.62500 -1.0 2.0
   39    38    43    45   3.62500 -1.0 2.0
   43    45   -46    33   3.62500 -1.0 2.0
   43    45    46    47   3.62500 -1.0 2.0
   44    43    45    46   3.62500 -1.0 2.0
   45    46    47    48   1.05000 -1.0 2.0
   45    46    47    49   1.05000 -1.0 2.0
   46    33   -37    38   3.62500 -1.0 2.0
   46    33    37    40   3.62500 -1.0 2.0
   40    37    38    39   3.62500 -1.0 2.0
   40    37    38    43   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    46    33    29   4.00000 -1.0 2.0
   38    40    37    33   4.00000 -1.0 2.0
   43    39    38    37   4.00000 -1.0 2.0
   45    44    43    38   4.00000 -1.0 2.0
   45    47    46    33   4.00000 -1.0 2.0
   48    46    47    49  10.50000 -1.0 2.0
   42    37    40    41   1.00000 -1.0 2.0
END
