REMARK  Name = BDB039843
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.600   1.407   1.093  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.353   0.543   1.568  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.124   1.775  -0.044  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.213   2.678  -0.796  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.295   0.950  -0.238  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.554  -0.072   0.642  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.699  -0.681   0.224  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.183  -0.068  -0.919  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.361  -0.566  -1.484  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.989  -1.667  -0.866  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.487  -2.303   0.290  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.308  -1.772   0.850  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.276   0.982  -1.212  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.159  -3.386   0.878  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.099  -4.158   0.066  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        4.520  -4.119   1.970  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.108   1.978   1.460  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.625   1.129   2.516  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.976   3.400   1.687  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.827   2.618  -0.687  0.00  0.00    -0.017 A 
ATOM     21  C   LIG    1       -3.077   1.637  -0.001  0.00  0.00    +0.153 A 
ATOM     22  C   LIG    1       -3.092   0.302  -0.456  0.00  0.00    +0.147 A 
ATOM     23  C   LIG    1       -3.800  -0.053  -1.607  0.00  0.00    +0.047 A 
ATOM     24  C   LIG    1       -4.539   0.904  -2.288  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.557   2.220  -1.829  0.00  0.00    +0.006 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -4.919   4.284   0.858  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -3.941   4.071  -0.289  0.00  0.00    +0.034 C 
ENDBRANCH  20  27
BRANCH  22  28
ATOM     28  O   LIG    1       -2.345  -0.662   0.174  0.00  0.00    -0.493 OA
ATOM     29  C   LIG    1       -3.182  -1.642   0.796  0.00  0.00    +0.277 C 
ENDBRANCH  22  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6