REMARK  Name = BDB041487
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.248   1.907   0.778  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1        0.121   1.947   1.722  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.224   0.945  -0.135  0.00  0.00    +0.281 C 
ATOM      4  O   LIG    1       -0.428   0.562  -1.093  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.601   0.419   0.157  0.00  0.00    +0.127 A 
ATOM      6  N   LIG    1        1.866  -0.829  -0.307  0.00  0.00    -0.247 NA
ATOM      7  C   LIG    1        3.088  -1.367  -0.067  0.00  0.00    +0.043 A 
ATOM      8  C   LIG    1        3.295  -2.749  -0.615  0.00  0.00    +0.066 C 
ATOM      9  C   LIG    1        4.082  -0.685   0.644  0.00  0.00    -0.021 A 
ATOM     10  C   LIG    1        3.775   0.600   1.119  0.00  0.00    +0.008 A 
ATOM     11  C   LIG    1        2.527   1.163   0.875  0.00  0.00    +0.033 A 
BRANCH   9  12
ATOM     12  C   LIG    1        5.453  -1.262   0.917  0.00  0.00    +0.092 C 
BRANCH  12  13
ATOM     13  C   LIG    1        6.578  -0.492   0.260  0.00  0.00    +0.046 A 
ATOM     14  N   LIG    1        7.341   0.289   1.065  0.00  0.00    -0.260 NA
ATOM     15  C   LIG    1        8.340   0.990   0.484  0.00  0.00    +0.111 A 
ATOM     16  C   LIG    1        8.618   0.957  -0.871  0.00  0.00    +0.020 A 
ATOM     17  C   LIG    1        7.826   0.157  -1.683  0.00  0.00    +0.003 A 
ATOM     18  C   LIG    1        6.790  -0.580  -1.115  0.00  0.00    +0.023 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -1.765   2.589   0.708  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -1.856   3.339  -0.527  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -1.960   3.260   1.978  0.00  0.00    -0.150 OA
BRANCH  19  23
ATOM     22  C   LIG    1       -2.848   0.231   1.642  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -2.883   1.214   0.647  0.00  0.00    +0.150 A 
ATOM     24  C   LIG    1       -3.808   1.151  -0.411  0.00  0.00    +0.036 A 
ATOM     25  C   LIG    1       -4.729   0.097  -0.508  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1       -4.681  -0.885   0.498  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -3.757  -0.823   1.551  0.00  0.00    +0.048 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -5.749  -0.015  -1.654  0.00  0.00    -0.013 C 
ATOM     29  C   LIG    1       -5.678   1.147  -2.671  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -5.506  -1.323  -2.437  0.00  0.00    +0.015 C 
ATOM     31  C   LIG    1       -7.180  -0.027  -1.076  0.00  0.00    +0.015 C 
ENDBRANCH  25  28
BRANCH  22  33
ATOM     32  C   LIG    1       -2.035  -0.497   3.761  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1       -1.900   0.346   2.623  0.00  0.00    -0.493 OA
ENDBRANCH  22  33
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 7