REMARK  Name = BDB042824
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.326  -0.614  -0.065  0.00  0.00    +0.087 C 
ATOM      2  C   LIG    1       -1.281   0.070   0.970  0.00  0.00    +0.092 C 
ATOM      3  C   LIG    1       -2.759  -0.254   0.691  0.00  0.00    +0.080 A 
ATOM      4  C   LIG    1       -3.065  -1.488  -0.042  0.00  0.00    +0.032 A 
ATOM      5  C   LIG    1       -4.401  -1.820  -0.251  0.00  0.00    +0.054 A 
ATOM      6  C   LIG    1       -5.440  -0.907   0.242  0.00  0.00    +0.273 A 
ATOM      7  N   LIG    1       -4.993   0.207   0.910  0.00  0.00    -0.242 N 
ATOM      8  H   LIG    1       -5.692   0.844   1.280  0.00  0.00    +0.192 HD
ATOM      9  O   LIG    1       -6.629  -1.139   0.058  0.00  0.00    -0.266 OA
ATOM     10  C   LIG    1       -4.742  -3.006  -0.899  0.00  0.00    +0.052 A 
ATOM     11  C   LIG    1       -3.724  -3.854  -1.307  0.00  0.00    +0.126 A 
ATOM     12  F   LIG    1       -4.029  -5.010  -1.909  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1       -2.385  -3.527  -1.095  0.00  0.00    +0.062 A 
ATOM     14  C   LIG    1       -2.034  -2.313  -0.490  0.00  0.00    +0.040 A 
ATOM     15  N   LIG    1       -3.692   0.529   1.152  0.00  0.00    -0.175 NA
ATOM     16  N   LIG    1       -0.687  -2.038  -0.227  0.00  0.00    -0.339 N 
ATOM     17  H   LIG    1       -0.091  -2.526  -0.894  0.00  0.00    +0.146 HD
ENDROOT
BRANCH   1  23
ATOM     18  C   LIG    1        5.995   1.340  -0.566  0.00  0.00    +0.109 C 
ATOM     19  C   LIG    1        5.436   0.042  -0.043  0.00  0.00    +0.212 C 
ATOM     20  N   LIG    1        4.070  -0.165  -0.172  0.00  0.00    -0.302 N 
ATOM     21  C   LIG    1        3.540  -1.446   0.271  0.00  0.00    +0.108 C 
ATOM     22  C   LIG    1        2.086  -1.664  -0.136  0.00  0.00    +0.024 C 
ATOM     23  C   LIG    1        1.189  -0.511   0.362  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1        1.818   0.852  -0.029  0.00  0.00    +0.024 C 
ATOM     25  C   LIG    1        3.136   0.760  -0.797  0.00  0.00    +0.108 C 
ATOM     26  O   LIG    1        6.182  -0.789   0.478  0.00  0.00    -0.276 OA
ENDBRANCH   1  23
BRANCH   2  27
ATOM     27  C   LIG    1       -1.070   1.583   1.077  0.00  0.00    -0.018 A 
ATOM     28  C   LIG    1       -0.566   2.204   2.235  0.00  0.00    +0.045 A 
ATOM     29 CL   LIG    1       -0.110   1.315   3.644  0.00  0.00    -0.083 Cl
ATOM     30  C   LIG    1       -0.392   3.592   2.280  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -0.722   4.383   1.182  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -1.232   3.790   0.033  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -1.407   2.405  -0.020  0.00  0.00    +0.006 A 
ENDBRANCH   2  27
TORSDOF 2