REMARK  Name = BDB059601
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.431   1.296  -1.295  0.00  0.00    -0.213 N 
ATOM      2  H   LIG    1       -0.641   1.979  -2.026  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -1.548   0.575  -0.764  0.00  0.00    +0.091 A 
ATOM      4  C   LIG    1       -1.516  -0.823  -0.762  0.00  0.00    +0.139 A 
ATOM      5  C   LIG    1       -2.563  -1.561  -0.226  0.00  0.00    +0.049 A 
ATOM      6  C   LIG    1       -3.666  -0.893   0.308  0.00  0.00    +0.024 A 
ATOM      7  C   LIG    1       -3.705   0.503   0.296  0.00  0.00    +0.043 A 
ATOM      8 CL   LIG    1       -5.072   1.319   0.952  0.00  0.00    -0.083 Cl
ATOM      9  C   LIG    1       -2.651   1.244  -0.239  0.00  0.00    +0.048 A 
BRANCH   4  10
ATOM     10  O   LIG    1       -0.464  -1.503  -1.308  0.00  0.00    -0.505 OA
ATOM     11  H   LIG    1        0.111  -0.832  -1.721  0.00  0.00    +0.292 HD
ENDBRANCH   4  10
ENDBRANCH   1   3
BRANCH   1  13
ATOM     12  O   LIG    1       -0.081   2.410   1.003  0.00  0.00    -0.150 OA
ATOM     13  S   LIG    1        0.644   1.991  -0.175  0.00  0.00    +0.072 S 
ATOM     14  O   LIG    1        1.440   2.930  -0.937  0.00  0.00    -0.150 OA
BRANCH  13  15
ATOM     15  C   LIG    1        1.690   0.624   0.246  0.00  0.00    +0.110 A 
ATOM     16  C   LIG    1        2.792   0.328  -0.563  0.00  0.00    +0.044 A 
ATOM     17  C   LIG    1        3.612  -0.743  -0.218  0.00  0.00    +0.020 A 
ATOM     18 BR   LIG    1        5.098  -1.171  -1.305  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1        3.348  -1.504   0.922  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1        2.255  -1.190   1.733  0.00  0.00    +0.003 A 
ATOM     21  C   LIG    1        1.425  -0.120   1.400  0.00  0.00    +0.029 A 
ENDBRANCH  13  15
ENDBRANCH   1  13
TORSDOF 4