REMARK  Name = BDB059594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -0.756   0.599  -1.859  0.00  0.00    +0.076 S 
ATOM      2  O   LIG    1       -0.445   1.965  -2.223  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.690  -0.182  -2.644  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -1.598  -0.611   0.470  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1       -1.335   0.595  -0.184  0.00  0.00    +0.150 A 
ATOM      6  C   LIG    1       -1.547   1.815   0.470  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1       -2.007   1.823   1.787  0.00  0.00    +0.002 A 
ATOM      8  C   LIG    1       -2.249   0.619   2.449  0.00  0.00    +0.004 A 
ATOM      9  C   LIG    1       -2.037  -0.597   1.796  0.00  0.00    +0.047 A 
BRANCH   4  11
ATOM     10  C   LIG    1       -2.516  -2.559  -0.366  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1       -1.318  -1.805  -0.144  0.00  0.00    -0.493 OA
ENDBRANCH   4  11
ENDBRANCH   1   5
BRANCH   1  12
ATOM     12  N   LIG    1        0.680  -0.278  -1.796  0.00  0.00    -0.213 N 
ATOM     13  H   LIG    1        0.564  -1.264  -2.027  0.00  0.00    +0.174 HD
BRANCH  12  14
ATOM     14  C   LIG    1        1.717   0.094  -0.890  0.00  0.00    +0.091 A 
ATOM     15  C   LIG    1        2.135  -0.811   0.095  0.00  0.00    +0.139 A 
ATOM     16  C   LIG    1        3.179  -0.496   0.959  0.00  0.00    +0.049 A 
ATOM     17  C   LIG    1        3.802   0.748   0.858  0.00  0.00    +0.024 A 
ATOM     18  C   LIG    1        3.380   1.657  -0.113  0.00  0.00    +0.043 A 
ATOM     19 CL   LIG    1        4.156   3.189  -0.233  0.00  0.00    -0.083 Cl
ATOM     20  C   LIG    1        2.344   1.335  -0.990  0.00  0.00    +0.048 A 
BRANCH  15  21
ATOM     21  O   LIG    1        1.539  -2.031   0.260  0.00  0.00    -0.505 OA
ATOM     22  H   LIG    1        0.606  -1.951  -0.016  0.00  0.00    +0.292 HD
ENDBRANCH  15  21
ENDBRANCH  12  14
ENDBRANCH   1  12
TORSDOF 5