REMARK  Name = BDB000787
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.168  -0.568  -0.208  0.00  0.00    +0.017 A 
ATOM      2  C   LIG    1       -2.003   0.537   0.630  0.00  0.00    +0.013 A 
ATOM      3  C   LIG    1       -0.723   1.062   0.857  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1        0.421   0.504   0.260  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        0.236  -0.602  -0.576  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -1.040  -1.133  -0.809  0.00  0.00    +0.013 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1       -4.725  -0.566   0.158  0.00  0.00    +0.091 C 
ATOM      8  C   LIG    1       -3.506  -1.170  -0.487  0.00  0.00    +0.160 C 
ATOM      9  O   LIG    1       -3.599  -2.143  -1.232  0.00  0.00    -0.292 OA
ENDBRANCH   1   8
BRANCH   4  10
ATOM     10  N   LIG    1        1.670   1.089   0.538  0.00  0.00    -0.294 N 
ATOM     11  H   LIG    1        1.629   1.883   1.163  0.00  0.00    +0.154 HD
BRANCH  10  12
ATOM     12  C   LIG    1        2.903   0.745   0.095  0.00  0.00    +0.163 A 
ATOM     13  S   LIG    1        4.259   1.687   0.636  0.00  0.00    -0.045 S 
ATOM     14  C   LIG    1        5.294   0.706  -0.276  0.00  0.00    +0.076 A 
ATOM     15 BR   LIG    1        7.182   0.930  -0.369  0.00  0.00    -0.041 Br
ATOM     16  C   LIG    1        4.591  -0.268  -0.934  0.00  0.00    +0.136 A 
ATOM     17  N   LIG    1        3.225  -0.239  -0.718  0.00  0.00    -0.232 NA
ENDBRANCH  10  12
ENDBRANCH   4  10
TORSDOF 3