REMARK  Name = BDB039774
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.341  -1.929  -0.786  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.712  -2.578  -1.241  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.895  -0.857  -0.006  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.654   0.006   0.409  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.539  -0.860   0.204  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.099   0.255   0.775  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.438   0.043   0.875  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.763  -1.206   0.376  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.106  -1.597   0.407  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.055  -0.698   0.935  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.725   0.583   1.429  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.364   0.945   1.404  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.540  -1.785  -0.052  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.706   1.434   1.961  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        5.340   2.797   2.342  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.096   1.249   1.543  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.945  -2.276  -1.059  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.920  -3.330  -2.054  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.547  -2.489   0.237  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.771  -0.225  -1.484  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.572  -0.830  -1.869  0.00  0.00    +0.151 A 
ATOM     22  C   LIG    1       -2.812  -0.300  -2.926  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -3.251   0.845  -3.585  0.00  0.00    +0.015 A 
ATOM     24  I   LIG    1       -2.123   1.639  -5.138  0.00  0.00    -0.044 I 
ATOM     25  C   LIG    1       -4.448   1.452  -3.215  0.00  0.00    +0.018 A 
ATOM     26  C   LIG    1       -5.211   0.909  -2.177  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -5.541  -0.807  -0.519  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -4.933   0.547   1.433  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -6.036   0.059   0.509  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6