REMARK  Name = BDB044599
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.081  -1.286  -1.707  0.00  0.00    +0.058 A 
ATOM      2  C   LIG    1       -1.312  -1.148  -1.925  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1       -1.833  -1.534  -3.165  0.00  0.00    +0.024 A 
ATOM      4  C   LIG    1       -1.007  -2.079  -4.154  0.00  0.00    +0.002 A 
ATOM      5  C   LIG    1        0.352  -2.254  -3.918  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1        0.897  -1.863  -2.697  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   1   9
ATOM      7  N   LIG    1        1.972  -0.287  -0.539  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1        2.324  -0.137  -1.477  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        0.699  -0.819  -0.424  0.00  0.00    +0.250 C 
ATOM     10  O   LIG    1        0.029  -0.874   0.603  0.00  0.00    -0.270 OA
BRANCH   7  13
ATOM     11  C   LIG    1        4.886   1.285   1.108  0.00  0.00    +0.061 A 
ATOM     12  C   LIG    1        4.005   0.797   0.133  0.00  0.00    +0.038 A 
ATOM     13  C   LIG    1        2.801   0.182   0.502  0.00  0.00    +0.034 A 
ATOM     14  C   LIG    1        2.497   0.053   1.860  0.00  0.00    +0.023 A 
ATOM     15  C   LIG    1        3.373   0.538   2.835  0.00  0.00    +0.003 A 
ATOM     16  C   LIG    1        4.566   1.155   2.462  0.00  0.00    +0.015 A 
BRANCH  11  18
ATOM     17  O   LIG    1        6.979   2.396   1.533  0.00  0.00    -0.245 OA
ATOM     18  C   LIG    1        6.165   1.944   0.750  0.00  0.00    +0.337 C 
BRANCH  18  19
ATOM     19  O   LIG    1        6.367   2.006  -0.578  0.00  0.00    -0.477 OA
ATOM     20  H   LIG    1        7.233   2.459  -0.659  0.00  0.00    +0.295 HD
ENDBRANCH  18  19
ENDBRANCH  11  18
ENDBRANCH   7  13
ENDBRANCH   1   9
BRANCH   2  21
ATOM     21  N   LIG    1       -2.127  -0.636  -0.883  0.00  0.00    -0.281 N 
ATOM     22  H   LIG    1       -1.639  -0.539   0.009  0.00  0.00    +0.155 HD
ATOM     23  C   LIG    1       -3.485  -0.391  -0.894  0.00  0.00    +0.248 C 
ATOM     24  O   LIG    1       -4.250  -0.570  -1.834  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1       -4.052   0.124   0.390  0.00  0.00    +0.037 A 
ATOM     26  C   LIG    1       -5.396  -0.155   0.679  0.00  0.00    +0.014 A 
ATOM     27  C   LIG    1       -5.976   0.307   1.863  0.00  0.00    +0.016 A 
ATOM     28  C   LIG    1       -5.215   1.058   2.757  0.00  0.00    +0.018 A 
ATOM     29 BR   LIG    1       -5.998   1.686   4.359  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1       -3.883   1.356   2.475  0.00  0.00    +0.016 A 
ATOM     31  C   LIG    1       -3.301   0.894   1.290  0.00  0.00    +0.014 A 
ENDBRANCH  23  25
ENDBRANCH   2  21
TORSDOF 6