REMARK  Name = BDB037219
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.958   0.491  -1.610  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1       -0.410  -0.352  -1.769  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.488   1.404  -0.657  0.00  0.00    +0.281 C 
ATOM      4  O   LIG    1       -1.126   2.357  -0.243  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.887   1.074  -0.170  0.00  0.00    +0.131 A 
ATOM      6  N   LIG    1        1.434  -0.077  -0.655  0.00  0.00    -0.208 NA
ATOM      7  C   LIG    1        2.675  -0.385  -0.220  0.00  0.00    +0.220 A 
ATOM      8  C   LIG    1        3.394   0.386   0.692  0.00  0.00    +0.035 A 
ATOM      9  C   LIG    1        2.796   1.564   1.161  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        1.522   1.917   0.729  0.00  0.00    +0.033 A 
BRANCH   7  11
ATOM     11  O   LIG    1        3.280  -1.535  -0.688  0.00  0.00    -0.479 OA
ATOM     12  C   LIG    1        2.517  -2.226  -1.672  0.00  0.00    +0.279 C 
ENDBRANCH   7  11
BRANCH   8  13
ATOM     13  C   LIG    1        4.782   0.009   1.131  0.00  0.00    +0.184 C 
BRANCH  13  14
ATOM     14  N   LIG    1        5.789   0.684   0.326  0.00  0.00    -0.267 N 
ATOM     15  N   LIG    1        6.269   1.885   0.715  0.00  0.00    -0.179 NA
ATOM     16  C   LIG    1        7.159   2.190  -0.233  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        7.260   1.190  -1.217  0.00  0.00    +0.041 A 
ATOM     18  C   LIG    1        6.365   0.223  -0.825  0.00  0.00    +0.108 A 
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   3   5
BRANCH   1  19
ATOM     19  S   LIG    1       -2.468   0.485  -2.276  0.00  0.00    +0.078 S 
ATOM     20  O   LIG    1       -2.660   1.736  -2.978  0.00  0.00    -0.150 OA
ATOM     21  O   LIG    1       -2.613  -0.774  -2.979  0.00  0.00    -0.150 OA
BRANCH  19  26
ATOM     22  C   LIG    1       -5.297   0.395   1.323  0.00  0.00    +0.138 A 
ATOM     23  C   LIG    1       -5.347   1.444   0.390  0.00  0.00    +0.062 A 
ATOM     24 BR   LIG    1       -6.583   2.877   0.575  0.00  0.00    -0.046 Br
ATOM     25  C   LIG    1       -4.481   1.473  -0.707  0.00  0.00    +0.051 A 
ATOM     26  C   LIG    1       -3.557   0.440  -0.882  0.00  0.00    +0.151 A 
ATOM     27  C   LIG    1       -3.511  -0.621   0.023  0.00  0.00    +0.150 A 
ATOM     28  C   LIG    1       -4.365  -0.632   1.133  0.00  0.00    +0.094 A 
BRANCH  22  30
ATOM     29  C   LIG    1       -6.130  -0.580   3.342  0.00  0.00    +0.277 C 
ATOM     30  O   LIG    1       -6.176   0.457   2.372  0.00  0.00    -0.494 OA
ENDBRANCH  22  30
BRANCH  27  31
ATOM     31  O   LIG    1       -2.574  -1.611  -0.110  0.00  0.00    -0.493 OA
ATOM     32  C   LIG    1       -3.187  -2.854  -0.466  0.00  0.00    +0.277 C 
ENDBRANCH  27  31
ENDBRANCH  19  26
ENDBRANCH   1  19
TORSDOF 8