REMARK  Name = BDB039698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.507  -0.077  -0.151  0.00  0.00    +0.033 A 
ATOM      2  C   LIG    1       -2.220  -0.653  -0.129  0.00  0.00    +0.070 A 
ATOM      3  C   LIG    1       -1.153   0.094   0.375  0.00  0.00    +0.138 A 
ATOM      4  C   LIG    1       -1.266   1.386   0.859  0.00  0.00    +0.021 A 
ATOM      5  C   LIG    1        0.037   1.766   1.267  0.00  0.00    +0.063 A 
ATOM      6  C   LIG    1        0.868   0.691   1.012  0.00  0.00    +0.192 A 
ATOM      7  C   LIG    1       -2.530   1.985   0.838  0.00  0.00    +0.013 A 
ATOM      8  O   LIG    1        0.138  -0.334   0.463  0.00  0.00    -0.450 OA
ATOM      9  C   LIG    1       -3.618   1.245   0.331  0.00  0.00    +0.024 A 
ENDROOT
BRANCH   6  10
ATOM     10  C   LIG    1        2.288   0.517   1.223  0.00  0.00    +0.298 C 
ATOM     11  N   LIG    1        2.726  -0.747   0.824  0.00  0.00    -0.179 N 
ATOM     12  H   LIG    1        2.060  -1.402   0.423  0.00  0.00    +0.177 HD
ATOM     13  O   LIG    1        3.026   1.378   1.677  0.00  0.00    -0.265 OA
BRANCH  11  14
ATOM     14  S   LIG    1        4.269  -1.313   0.960  0.00  0.00    +0.075 S 
ATOM     15  O   LIG    1        4.245  -2.649   0.399  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1        4.747  -1.087   2.305  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1        5.176  -0.284  -0.164  0.00  0.00    +0.109 A 
ATOM     18  C   LIG    1        5.866   0.832   0.319  0.00  0.00    +0.029 A 
ATOM     19  C   LIG    1        6.596   1.624  -0.567  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        6.646   1.293  -1.923  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1        5.970   0.168  -2.398  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1        5.235  -0.628  -1.519  0.00  0.00    +0.029 A 
ENDBRANCH  14  17
ENDBRANCH  11  14
ENDBRANCH   6  10
BRANCH   1  23
ATOM     23  N   LIG    1       -4.608  -0.775  -0.657  0.00  0.00    -0.333 N 
ATOM     24  C   LIG    1       -4.474  -2.194  -0.992  0.00  0.00    +0.129 C 
BRANCH  23  26
ATOM     25  C   LIG    1       -6.512  -0.574   0.910  0.00  0.00    +0.024 C 
ATOM     26  C   LIG    1       -5.985  -0.289  -0.489  0.00  0.00    +0.101 C 
ENDBRANCH  23  26
ENDBRANCH   1  23
TORSDOF 5