REMARK  Name = BDB039815
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.916  -1.334  -0.696  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.608  -1.750  -1.564  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.041  -0.656   0.160  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.431   0.003   1.111  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.349  -0.789  -0.230  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.264   0.027   0.387  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.490  -0.261  -0.127  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.389  -1.264  -1.074  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.561  -1.688  -1.710  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.778  -1.075  -1.352  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.883  -0.061  -0.374  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.686   0.359   0.240  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        2.012  -1.602  -1.137  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        7.118   0.530  -0.065  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.199   1.470   1.052  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        8.342  -0.223  -0.341  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.555  -1.451  -0.465  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.067  -2.011  -1.702  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.761  -2.177   0.767  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.709   0.713   0.811  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.128   0.236  -0.376  0.00  0.00    +0.153 A 
ATOM     22  C   LIG    1       -3.025   1.103  -1.494  0.00  0.00    -0.017 A 
ATOM     23  C   LIG    1       -3.477   2.434  -1.361  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1       -4.010   2.904  -0.165  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.121   2.046   0.920  0.00  0.00    +0.048 A 
BRANCH  22  26
ATOM     26  C   LIG    1       -2.490   0.716  -2.856  0.00  0.00    +0.034 C 
ATOM     27  C   LIG    1       -3.607   0.406  -3.845  0.00  0.00    +0.009 C 
ENDBRANCH  22  26
BRANCH  20  28
ATOM     28  O   LIG    1       -3.830  -0.053   1.938  0.00  0.00    -0.490 OA
BRANCH  28  29
ATOM     29  C   LIG    1       -5.163  -0.560   2.078  0.00  0.00    +0.229 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -4.918  -0.753   4.591  0.00  0.00    +0.007 C 
ATOM     31  C   LIG    1       -5.217  -1.486   3.291  0.00  0.00    +0.038 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  20  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 8