REMARK  Name = BDB039818
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.485  -0.949   1.653  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.944  -1.304   2.431  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.897  -0.445   0.488  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.547   0.139  -0.367  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.537  -0.645   0.438  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.236   0.013  -0.542  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.549  -0.312  -0.404  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.719  -1.182   0.657  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.014  -1.621   0.947  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.075  -1.159   0.142  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.900  -0.282  -0.950  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.587   0.159  -1.211  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.422  -1.396   1.196  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.993   0.164  -1.711  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.748   0.952  -2.919  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.210  -0.649  -1.730  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.125  -1.002   1.922  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.249  -1.384   3.315  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.690  -1.821   0.875  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.722   1.101   1.030  0.00  0.00    +0.165 A 
ATOM     21  C   LIG    1       -3.638   0.690   1.813  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -2.926   1.625   2.587  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -3.291   2.970   2.579  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -4.383   3.382   1.820  0.00  0.00    +0.024 A 
ATOM     25  C   LIG    1       -5.106   2.452   1.065  0.00  0.00    +0.084 A 
ATOM     26 CL   LIG    1       -6.505   3.026   0.224  0.00  0.00    -0.080 Cl
BRANCH  20  27
ATOM     27  O   LIG    1       -5.481   0.199   0.337  0.00  0.00    -0.489 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -5.983  -0.876  -1.735  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -5.100   0.148  -1.046  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6