REMARK  Name = BDB059829
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        2.594  -3.036  -0.726  0.00  0.00    -0.150 OA
ATOM      2  S   LIG    1        2.499  -1.747  -1.383  0.00  0.00    +0.077 S 
ATOM      3  O   LIG    1        3.064  -1.533  -2.697  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   2   4
ATOM      4  C   LIG    1        3.248  -0.557  -0.304  0.00  0.00    +0.152 A 
ATOM      5  C   LIG    1        3.777  -0.918   0.939  0.00  0.00    +0.162 A 
ATOM      6  C   LIG    1        4.341   0.080   1.746  0.00  0.00    +0.085 A 
ATOM      7 CL   LIG    1        4.997  -0.286   3.303  0.00  0.00    -0.080 Cl
ATOM      8  C   LIG    1        4.389   1.408   1.314  0.00  0.00    +0.039 A 
ATOM      9  C   LIG    1        3.873   1.745   0.066  0.00  0.00    +0.021 A 
ATOM     10 BR   LIG    1        3.939   3.539  -0.524  0.00  0.00    -0.050 Br
ATOM     11  C   LIG    1        3.304   0.772  -0.750  0.00  0.00    +0.048 A 
BRANCH   5  12
ATOM     12  O   LIG    1        3.769  -2.199   1.425  0.00  0.00    -0.503 OA
ATOM     13  H   LIG    1        3.441  -2.840   0.757  0.00  0.00    +0.292 HD
ENDBRANCH   5  12
ENDBRANCH   2   4
BRANCH   2  14
ATOM     14  N   LIG    1        0.913  -1.268  -1.441  0.00  0.00    -0.198 N 
ATOM     15  H   LIG    1        0.615  -0.796  -2.290  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  C   LIG    1        0.065  -1.149  -0.363  0.00  0.00    +0.160 A 
ATOM     17  N   LIG    1       -1.033  -0.411  -0.512  0.00  0.00    -0.155 NA
ATOM     18  N   LIG    1       -1.643  -0.483   0.688  0.00  0.00    -0.267 N 
ATOM     19  C   LIG    1       -0.957  -1.244   1.590  0.00  0.00    +0.110 A 
ATOM     20  C   LIG    1        0.161  -1.698   0.929  0.00  0.00    +0.066 A 
BRANCH  18  21
ATOM     21  C   LIG    1       -2.902   0.208   0.923  0.00  0.00    +0.107 C 
ATOM     22  C   LIG    1       -4.054  -0.359   0.076  0.00  0.00    +0.027 C 
ATOM     23  C   LIG    1       -4.754   0.855  -0.522  0.00  0.00    +0.002 C 
ATOM     24  C   LIG    1       -3.639   1.875  -0.679  0.00  0.00    +0.002 C 
ATOM     25  C   LIG    1       -2.837   1.711   0.604  0.00  0.00    +0.027 C 
ENDBRANCH  18  21
ENDBRANCH  14  16
ENDBRANCH   2  14
TORSDOF 5