REMARK  Name = BDB001989
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.450  -0.960   0.493  0.00  0.00    +0.088 A 
ATOM      2  C   LIG    1        0.058  -2.276   0.746  0.00  0.00    +0.031 A 
ATOM      3  C   LIG    1        0.858  -3.421   1.278  0.00  0.00    +0.064 C 
ATOM      4  N   LIG    1       -1.265  -2.404   0.382  0.00  0.00    -0.343 N 
ATOM      5  C   LIG    1       -2.078  -3.600   0.512  0.00  0.00    +0.149 C 
ATOM      6  C   LIG    1       -1.706  -1.222  -0.170  0.00  0.00    +0.102 A 
ATOM      7  C   LIG    1       -2.985  -0.998  -0.803  0.00  0.00    +0.250 C 
ATOM      8  C   LIG    1       -3.109   0.365  -1.483  0.00  0.00    +0.235 C 
ATOM      9  C   LIG    1       -2.140   1.425  -1.113  0.00  0.00    +0.033 A 
ATOM     10  C   LIG    1       -0.990   1.116  -0.360  0.00  0.00    -0.003 A 
ATOM     11  C   LIG    1       -0.180   2.173   0.074  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1       -0.472   3.490  -0.296  0.00  0.00    +0.018 A 
ATOM     13 BR   LIG    1        0.639   4.899   0.301  0.00  0.00    -0.050 Br
ATOM     14  C   LIG    1       -1.579   3.780  -1.089  0.00  0.00    +0.016 A 
ATOM     15  C   LIG    1       -2.420   2.747  -1.493  0.00  0.00    +0.013 A 
ATOM     16  O   LIG    1       -3.999   0.577  -2.296  0.00  0.00    -0.283 OA
ATOM     17  O   LIG    1       -3.911  -1.796  -0.839  0.00  0.00    -0.282 OA
ATOM     18  C   LIG    1       -0.708  -0.274  -0.004  0.00  0.00    +0.026 A 
ENDROOT
BRANCH   1  19
ATOM     19  C   LIG    1        1.813  -0.470   0.698  0.00  0.00    +0.342 C 
ATOM     20  O   LIG    1        2.502  -0.774   1.664  0.00  0.00    -0.245 OA
BRANCH  19  21
ATOM     21  O   LIG    1        2.239   0.307  -0.340  0.00  0.00    -0.461 OA
BRANCH  21  23
ATOM     22  C   LIG    1        3.786   1.986   0.481  0.00  0.00    +0.048 C 
ATOM     23  C   LIG    1        3.620   0.697  -0.300  0.00  0.00    +0.229 C 
ENDBRANCH  21  23
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 3