REMARK  Name = BDB021964
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.953   0.316  -0.033  0.00  0.00    -0.275 N 
ATOM      2  C   LIG    1        1.689  -0.878  -0.124  0.00  0.00    +0.307 C 
ATOM      3  N   LIG    1        3.042  -0.703  -0.313  0.00  0.00    -0.268 N 
ATOM      4  H   LIG    1        3.428   0.184  -0.016  0.00  0.00    +0.156 HD
ATOM      5  O   LIG    1        1.144  -1.975  -0.030  0.00  0.00    -0.252 OA
ENDROOT
BRANCH   3   6
ATOM      6  C   LIG    1        4.016  -1.695  -0.584  0.00  0.00    +0.049 A 
ATOM      7  C   LIG    1        5.378  -1.355  -0.485  0.00  0.00    +0.039 A 
ATOM      8 BR   LIG    1        5.932   0.392   0.029  0.00  0.00    -0.048 Br
ATOM      9  C   LIG    1        6.377  -2.295  -0.757  0.00  0.00    +0.017 A 
ATOM     10  C   LIG    1        6.028  -3.588  -1.139  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        4.684  -3.936  -1.251  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1        3.685  -2.995  -0.979  0.00  0.00    +0.024 A 
ENDBRANCH   3   6
BRANCH   1  13
ATOM     13  C   LIG    1       -0.506   0.187   0.196  0.00  0.00    +0.080 C 
ATOM     14  C   LIG    1       -1.123   1.318   1.043  0.00  0.00    +0.038 C 
ATOM     15  C   LIG    1       -2.583   1.603   0.676  0.00  0.00    +0.086 C 
ATOM     16  N   LIG    1       -3.283   0.360   0.368  0.00  0.00    -0.298 NA
ATOM     17  C   LIG    1       -2.756  -0.283  -0.849  0.00  0.00    +0.086 C 
ATOM     18  C   LIG    1       -1.274   0.009  -1.117  0.00  0.00    +0.038 C 
BRANCH  16  19
ATOM     19  C   LIG    1       -4.739   0.563   0.296  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -5.528  -0.728   0.220  0.00  0.00    -0.033 A 
ATOM     21  C   LIG    1       -5.396  -1.703   1.220  0.00  0.00    +0.005 A 
ATOM     22  C   LIG    1       -6.131  -2.888   1.159  0.00  0.00    +0.000 A 
ATOM     23  C   LIG    1       -7.010  -3.108   0.100  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -7.154  -2.146  -0.897  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -6.418  -0.960  -0.838  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH  16  19
ENDBRANCH   1  13
BRANCH   1  26
ATOM     26  C   LIG    1        1.459   1.576  -0.589  0.00  0.00    +0.183 C 
BRANCH  26  30
ATOM     27  C   LIG    1        4.926   4.697   0.626  0.00  0.00    +0.086 C 
ATOM     28  C   LIG    1        3.865   3.726   0.958  0.00  0.00    +0.102 A 
ATOM     29  O   LIG    1        3.204   3.173  -0.096  0.00  0.00    -0.463 OA
ATOM     30  C   LIG    1        2.280   2.308   0.414  0.00  0.00    +0.122 A 
ATOM     31  C   LIG    1        2.351   2.310   1.793  0.00  0.00    +0.046 A 
ATOM     32  C   LIG    1        3.373   3.225   2.143  0.00  0.00    +0.045 A 
ENDBRANCH  26  30
ENDBRANCH   1  26
TORSDOF 6