REMARK  Name = BDB036880
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.365   0.988  -1.436  0.00  0.00    -0.178 NA
ATOM      2  H   LIG    1        0.061   1.907  -1.281  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   1   9
ATOM      3  O   LIG    1       -3.958   1.133   2.640  0.00  0.00    -0.275 OA
ATOM      4  C   LIG    1       -3.132   0.870   1.771  0.00  0.00    +0.219 C 
ATOM      5  N   LIG    1       -1.810   1.203   1.931  0.00  0.00    -0.255 N 
ATOM      6  H   LIG    1       -1.608   1.752   2.756  0.00  0.00    +0.158 HD
ATOM      7  C   LIG    1       -0.865   1.255   0.937  0.00  0.00    +0.238 C 
ATOM      8  O   LIG    1        0.162   1.921   1.067  0.00  0.00    -0.274 OA
ATOM      9  C   LIG    1       -1.174   0.457  -0.327  0.00  0.00    +0.163 C 
ATOM     10  C   LIG    1       -2.649   0.614  -0.670  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -3.497   0.139   0.500  0.00  0.00    +0.098 C 
ENDBRANCH   1   9
BRANCH   1  12
ATOM     12  S   LIG    1        0.647  -0.060  -2.267  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1        1.391   0.735  -3.216  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1       -0.157  -1.193  -2.669  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  C   LIG    1        1.782  -0.604  -1.014  0.00  0.00    +0.105 A 
ATOM     16  C   LIG    1        1.772  -1.937  -0.590  0.00  0.00    +0.029 A 
ATOM     17  C   LIG    1        2.669  -2.351   0.397  0.00  0.00    +0.017 A 
ATOM     18  C   LIG    1        3.568  -1.434   0.946  0.00  0.00    +0.018 A 
ATOM     19 BR   LIG    1        4.777  -1.998   2.285  0.00  0.00    -0.050 Br
ATOM     20  C   LIG    1        3.586  -0.108   0.513  0.00  0.00    +0.017 A 
ATOM     21  C   LIG    1        2.693   0.311  -0.475  0.00  0.00    +0.029 A 
ENDBRANCH  12  15
ENDBRANCH   1  12
TORSDOF 3