REMARK  Name = BDB059591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.096  -0.653  -2.445  0.00  0.00    -0.213 N 
ATOM      2  H   LIG    1       -0.222   0.266  -2.873  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   5
ATOM      3  C   LIG    1        2.514   0.096   0.113  0.00  0.00    +0.132 A 
ATOM      4  C   LIG    1        1.452   0.256  -0.783  0.00  0.00    +0.164 A 
ATOM      5  C   LIG    1        0.969  -0.839  -1.513  0.00  0.00    +0.093 A 
ATOM      6  C   LIG    1        1.552  -2.093  -1.343  0.00  0.00    +0.048 A 
ATOM      7  C   LIG    1        2.607  -2.248  -0.446  0.00  0.00    +0.045 A 
ATOM      8 CL   LIG    1        3.326  -3.797  -0.236  0.00  0.00    -0.083 Cl
ATOM      9  C   LIG    1        3.094  -1.164   0.286  0.00  0.00    +0.050 A 
BRANCH   3  11
ATOM     10  C   LIG    1        4.359   0.953   2.121  0.00  0.00    +0.200 C 
ATOM     11  S   LIG    1        3.064   1.501   1.046  0.00  0.00    -0.002 S 
ATOM     12  O   LIG    1        3.675   2.425   0.110  0.00  0.00    -0.170 OA
ATOM     13  O   LIG    1        1.961   1.891   1.906  0.00  0.00    -0.170 OA
ENDBRANCH   3  11
BRANCH   4  14
ATOM     14  O   LIG    1        0.887   1.488  -0.954  0.00  0.00    -0.503 OA
ATOM     15  H   LIG    1       -0.062   1.377  -1.162  0.00  0.00    +0.292 HD
ENDBRANCH   4  14
ENDBRANCH   1   5
BRANCH   1  16
ATOM     16  S   LIG    1       -1.558  -1.471  -2.252  0.00  0.00    +0.075 S 
ATOM     17  O   LIG    1       -1.272  -2.892  -2.244  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1       -2.494  -0.922  -3.207  0.00  0.00    -0.150 OA
BRANCH  16  19
ATOM     19  C   LIG    1       -2.114  -1.035  -0.629  0.00  0.00    +0.135 A 
ATOM     20  C   LIG    1       -2.280   0.315  -0.307  0.00  0.00    +0.098 A 
ATOM     21  C   LIG    1       -2.795   0.598   0.980  0.00  0.00    +0.003 A 
ATOM     22  C   LIG    1       -3.007   1.935   1.340  0.00  0.00    +0.011 A 
ATOM     23  C   LIG    1       -2.720   2.954   0.444  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -2.203   2.602  -0.783  0.00  0.00    +0.111 A 
ATOM     25  C   LIG    1       -3.092  -0.433   1.888  0.00  0.00    +0.025 A 
ATOM     26  C   LIG    1       -2.891  -1.761   1.530  0.00  0.00    +0.020 A 
ATOM     27 BR   LIG    1       -3.289  -3.139   2.758  0.00  0.00    -0.050 Br
ATOM     28  N   LIG    1       -1.945   1.322  -1.154  0.00  0.00    -0.253 NA
ATOM     29  C   LIG    1       -2.408  -2.073   0.270  0.00  0.00    +0.046 A 
ENDBRANCH  16  19
ENDBRANCH   1  16
TORSDOF 5