REMARK  Name = BDB052544
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.741   0.255  -1.374  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -0.179  -0.490  -0.746  0.00  0.00    +0.080 C 
ATOM      3  C   LIG    1       -1.549  -0.672  -1.298  0.00  0.00    +0.261 C 
ATOM      4  O   LIG    1       -1.932  -0.172  -2.346  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1       -2.285  -1.478  -0.465  0.00  0.00    -0.224 N 
ATOM      6  C   LIG    1       -1.662  -1.960   0.652  0.00  0.00    +0.286 C 
ATOM      7  O   LIG    1       -2.133  -2.700   1.501  0.00  0.00    -0.262 OA
ATOM      8  S   LIG    1       -0.011  -1.371   0.720  0.00  0.00    -0.026 S 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1        4.742   0.914  -0.080  0.00  0.00    +0.088 A 
ATOM     10  C   LIG    1        3.688   1.468   0.650  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1        2.374   1.249   0.231  0.00  0.00    +0.010 A 
ATOM     12  C   LIG    1        2.114   0.485  -0.914  0.00  0.00    -0.024 A 
ATOM     13  C   LIG    1        3.182  -0.042  -1.651  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1        4.499   0.173  -1.238  0.00  0.00    +0.027 A 
BRANCH   9  16
ATOM     15  C   LIG    1        6.720  -0.132   1.577  0.00  0.00    +0.200 C 
ATOM     16  S   LIG    1        6.416   1.201   0.446  0.00  0.00    -0.006 S 
ATOM     17  O   LIG    1        6.431   2.443   1.194  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1        7.275   1.017  -0.709  0.00  0.00    -0.170 OA
ENDBRANCH   9  16
ENDBRANCH   1  12
BRANCH   5  19
ATOM     19  C   LIG    1       -3.670  -1.791  -0.744  0.00  0.00    +0.152 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.604  -0.774  -0.127  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1       -5.088  -0.951   1.178  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1       -5.929   0.005   1.750  0.00  0.00    +0.041 A 
ATOM     23 CL   LIG    1       -6.520  -0.225   3.349  0.00  0.00    -0.084 Cl
ATOM     24  C   LIG    1       -6.292   1.145   1.036  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -5.808   1.334  -0.258  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.966   0.382  -0.835  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   5  19
TORSDOF 4