REMARK  Name = BDB022171
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.780   0.068  -2.091  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1       -3.472   0.887  -0.893  0.00  0.00    +0.066 A 
ATOM      3  C   LIG    1       -2.227   1.056  -0.244  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -0.863   0.517  -0.506  0.00  0.00    +0.083 C 
ATOM      5  C   LIG    1        0.201   1.404   0.196  0.00  0.00    +0.171 C 
ATOM      6  C   LIG    1       -0.248   1.945   1.583  0.00  0.00    +0.240 C 
ATOM      7  N   LIG    1       -1.566   2.320   1.731  0.00  0.00    -0.269 N 
ATOM      8  H   LIG    1       -1.832   2.777   2.595  0.00  0.00    +0.156 HD
ATOM      9  O   LIG    1        0.555   2.124   2.502  0.00  0.00    -0.273 OA
ATOM     10  C   LIG    1       -2.490   1.899   0.808  0.00  0.00    +0.127 A 
ATOM     11  N   LIG    1       -3.826   2.168   0.769  0.00  0.00    -0.253 N 
ATOM     12  C   LIG    1       -4.603   2.983   1.670  0.00  0.00    +0.174 C 
ATOM     13  N   LIG    1       -4.445   1.568  -0.270  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1       -0.891  -0.944  -0.068  0.00  0.00    -0.035 A 
ATOM     15  C   LIG    1       -1.151  -1.348   1.252  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -1.137  -2.700   1.589  0.00  0.00    +0.124 A 
ATOM     17  F   LIG    1       -1.389  -3.063   2.853  0.00  0.00    -0.205 F 
ATOM     18  C   LIG    1       -0.862  -3.675   0.641  0.00  0.00    +0.038 A 
ATOM     19  C   LIG    1       -0.594  -3.295  -0.671  0.00  0.00    +0.003 A 
ATOM     20  C   LIG    1       -0.606  -1.942  -1.021  0.00  0.00    +0.004 A 
ENDBRANCH   4  14
BRANCH   5  21
ATOM     21  N   LIG    1        1.517   0.778   0.342  0.00  0.00    -0.299 N 
ATOM     22  H   LIG    1        1.955   0.877   1.253  0.00  0.00    +0.150 HD
ATOM     23  C   LIG    1        2.275   0.435  -0.751  0.00  0.00    +0.245 C 
ATOM     24  O   LIG    1        1.890   0.589  -1.905  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1        3.627  -0.121  -0.474  0.00  0.00    +0.037 A 
ATOM     26  C   LIG    1        4.620   0.022  -1.452  0.00  0.00    +0.014 A 
ATOM     27  C   LIG    1        5.902  -0.493  -1.236  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        6.187  -1.158  -0.045  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        7.762  -1.794   0.223  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        5.201  -1.319   0.929  0.00  0.00    +0.021 A 
ATOM     31  C   LIG    1        3.918  -0.805   0.715  0.00  0.00    +0.014 A 
ENDBRANCH  23  25
ENDBRANCH   5  21
TORSDOF 3