REMARK  Name = BDB012329
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.842  -1.922   0.369  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1       -0.294  -1.549  -0.369  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1       -1.248  -2.513  -0.104  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1       -0.628  -3.436   0.742  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1        0.629  -3.110   1.017  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        3.598   0.597   0.163  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1        2.345   0.000  -0.026  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1        2.113  -1.256   0.519  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1        3.080  -1.901   1.234  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1        4.278  -1.305   1.399  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1        4.587  -0.065   0.885  0.00  0.00    +0.035 A 
BRANCH   6  13
ATOM     12  O   LIG    1        3.005   2.595  -1.035  0.00  0.00    -0.245 OA
ATOM     13  C   LIG    1        3.825   1.940  -0.419  0.00  0.00    +0.337 C 
BRANCH  13  14
ATOM     14  O   LIG    1        5.069   2.399  -0.200  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        5.078   3.279  -0.633  0.00  0.00    +0.295 HD
ENDBRANCH  13  14
ENDBRANCH   6  13
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1       -0.310  -0.455  -1.141  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -1.524  -0.139  -1.829  0.00  0.00    +0.266 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.506   0.591  -0.944  0.00  0.00    -0.009 A 
ATOM     19  C   LIG    1       -3.859   0.222  -0.928  0.00  0.00    +0.022 A 
ATOM     20  C   LIG    1       -4.763   0.910  -0.118  0.00  0.00    +0.018 A 
ATOM     21 BR   LIG    1       -6.582   0.394  -0.099  0.00  0.00    -0.050 Br
ATOM     22  C   LIG    1       -4.340   1.975   0.674  0.00  0.00    +0.015 A 
ATOM     23  C   LIG    1       -2.999   2.357   0.654  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -2.088   1.673  -0.152  0.00  0.00    +0.007 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 6