REMARK  Name = BDB016949
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.486  -3.844   1.398  0.00  0.00    +0.150 C 
ATOM      2  N   LIG    1        1.488  -2.877   1.017  0.00  0.00    -0.333 N 
ATOM      3  C   LIG    1        1.260  -1.601   0.547  0.00  0.00    +0.078 A 
ATOM      4  C   LIG    1        2.534  -1.083   0.335  0.00  0.00    +0.115 A 
ATOM      5  N   LIG    1        3.497  -2.024   0.669  0.00  0.00    -0.234 NA
ATOM      6  C   LIG    1        2.835  -3.082   1.071  0.00  0.00    +0.200 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -0.074  -1.041   0.366  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -0.782  -1.271  -0.814  0.00  0.00    +0.010 A 
ATOM      9  C   LIG    1       -2.070  -0.750  -0.975  0.00  0.00    +0.005 A 
ATOM     10  C   LIG    1       -2.686   0.010   0.034  0.00  0.00    -0.039 A 
ATOM     11  C   LIG    1       -1.951   0.237   1.210  0.00  0.00    +0.005 A 
ATOM     12  C   LIG    1       -0.663  -0.281   1.378  0.00  0.00    +0.010 A 
BRANCH  10  13
ATOM     13  C   LIG    1       -4.081   0.599  -0.157  0.00  0.00    +0.019 C 
ATOM     14  C   LIG    1       -5.140   0.253   0.885  0.00  0.00    +0.015 C 
ATOM     15  C   LIG    1       -5.218  -0.361  -0.480  0.00  0.00    +0.015 C 
BRANCH  13  16
ATOM     16  C   LIG    1       -4.075   1.966  -0.822  0.00  0.00    +0.167 C 
BRANCH  16  17
ATOM     17  O   LIG    1       -5.385   2.511  -0.957  0.00  0.00    -0.394 OA
ATOM     18  H   LIG    1       -5.669   2.774  -0.067  0.00  0.00    +0.209 HD
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH  10  13
ENDBRANCH   3   7
BRANCH   4  19
ATOM     19  C   LIG    1        2.887   0.245  -0.166  0.00  0.00    +0.092 A 
ATOM     20  N   LIG    1        1.880   1.099  -0.478  0.00  0.00    -0.253 NA
ATOM     21  C   LIG    1        2.204   2.322  -0.943  0.00  0.00    +0.112 A 
ATOM     22  C   LIG    1        3.503   2.752  -1.118  0.00  0.00    +0.035 A 
ATOM     23  C   LIG    1        4.530   1.868  -0.794  0.00  0.00    +0.062 A 
ATOM     24  C   LIG    1        4.224   0.596  -0.312  0.00  0.00    +0.045 A 
BRANCH  23  25
ATOM     25  C   LIG    1        5.926   2.324  -0.980  0.00  0.00    +0.337 C 
ATOM     26  O   LIG    1        6.264   3.417  -1.394  0.00  0.00    -0.245 OA
BRANCH  25  27
ATOM     27  O   LIG    1        6.831   1.392  -0.638  0.00  0.00    -0.477 OA
ATOM     28  H   LIG    1        7.696   1.821  -0.809  0.00  0.00    +0.295 HD
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH   4  19
TORSDOF 7