REMARK  Name = BDB003088
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.067  -0.641   1.839  0.00  0.00    +0.230 C 
ENDROOT
BRANCH   1   2
ATOM      2  N   LIG    1       -2.397  -0.597   1.237  0.00  0.00    -0.159 N 
ATOM      3  S   LIG    1       -2.709  -1.630  -0.051  0.00  0.00    +0.078 S 
ATOM      4  O   LIG    1       -3.193  -2.883   0.478  0.00  0.00    -0.150 OA
ATOM      5  O   LIG    1       -1.644  -1.547  -1.020  0.00  0.00    -0.150 OA
ATOM      6  C   LIG    1       -4.064  -0.693  -0.606  0.00  0.00    +0.121 A 
ATOM      7  C   LIG    1       -4.246   0.425   0.197  0.00  0.00    +0.065 A 
ATOM      8  C   LIG    1       -5.273   1.319  -0.065  0.00  0.00    +0.015 A 
ATOM      9  C   LIG    1       -6.113   1.054  -1.152  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.918  -0.086  -1.955  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1       -4.879  -0.980  -1.685  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1       -3.257   0.524   1.286  0.00  0.00    +0.268 C 
ATOM     13  O   LIG    1       -3.201   1.419   2.108  0.00  0.00    -0.268 OA
ENDBRANCH   1   2
BRANCH   1  16
ATOM     14  N   LIG    1        1.244  -0.247   1.212  0.00  0.00    -0.284 N 
ATOM     15  H   LIG    1        1.390  -1.040   1.825  0.00  0.00    +0.155 HD
ATOM     16  C   LIG    1       -0.065   0.175   1.020  0.00  0.00    +0.236 C 
ATOM     17  O   LIG    1       -0.428   1.105   0.303  0.00  0.00    -0.274 OA
BRANCH  14  20
ATOM     18  C   LIG    1        4.841   0.134   0.426  0.00  0.00    +0.009 A 
ATOM     19  C   LIG    1        3.630  -0.325   0.962  0.00  0.00    +0.038 A 
ATOM     20  C   LIG    1        2.413   0.288   0.628  0.00  0.00    +0.034 A 
ATOM     21  C   LIG    1        2.425   1.376  -0.245  0.00  0.00    +0.023 A 
ATOM     22  C   LIG    1        3.631   1.849  -0.770  0.00  0.00    +0.003 A 
ATOM     23  C   LIG    1        4.836   1.234  -0.432  0.00  0.00    +0.015 A 
BRANCH  18  25
ATOM     24  C   LIG    1        7.041  -1.061  -0.735  0.00  0.00    +0.090 C 
ATOM     25  S   LIG    1        6.356  -0.683   0.901  0.00  0.00    -0.129 S 
ENDBRANCH  18  25
ENDBRANCH  14  20
ENDBRANCH   1  16
TORSDOF 4