REMARK  Name = BDB023408
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.832  -0.835  -0.058  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        2.719  -0.519   0.979  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        2.415  -0.110   1.853  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        2.225  -1.237  -1.143  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.058  -0.007  -0.224  0.00  0.00    -0.041 A 
ATOM      6  C   LIG    1       -2.887  -0.312  -0.942  0.00  0.00    +0.050 A 
ATOM      7  C   LIG    1       -1.693  -0.352  -0.226  0.00  0.00    +0.136 A 
ATOM      8  C   LIG    1       -1.590  -0.112   1.135  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.212  -0.256   1.450  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        0.446  -0.572   0.271  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -2.759   0.191   1.852  0.00  0.00    +0.012 A 
ATOM     12  O   LIG    1       -0.470  -0.629  -0.749  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -3.980   0.240   1.159  0.00  0.00    +0.005 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.011   1.442  -0.899  0.00  0.00    +0.012 C 
ATOM     15  C   LIG    1       -5.386   0.046  -0.963  0.00  0.00    +0.013 C 
ATOM     16  C   LIG    1       -6.361  -1.014  -0.445  0.00  0.00    +0.012 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        4.290  -1.058   1.042  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        4.777  -0.570   2.316  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        4.261  -2.470   0.734  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        5.178  -0.179  -0.208  0.00  0.00    +0.127 A 
ATOM     21  C   LIG    1        6.442  -0.620  -0.611  0.00  0.00    +0.068 A 
ATOM     22 CL   LIG    1        7.263  -1.967   0.089  0.00  0.00    -0.082 Cl
ATOM     23  C   LIG    1        7.129   0.080  -1.612  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1        6.568   1.214  -2.199  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        5.319   1.665  -1.782  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1        4.625   0.976  -0.785  0.00  0.00    +0.030 A 
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 4