REMARK  Name = BDB012440
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.828  -0.822   4.108  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1       -2.492  -0.850   2.666  0.00  0.00    +0.073 A 
ATOM      3  C   LIG    1       -1.252  -0.699   2.065  0.00  0.00    +0.083 A 
ATOM      4  C   LIG    1        0.128  -0.456   2.341  0.00  0.00    +0.255 C 
ATOM      5  N   LIG    1        0.756  -0.359   1.066  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1       -0.246  -0.498  -0.060  0.00  0.00    +0.161 C 
ATOM      7  O   LIG    1        0.588  -0.378   3.466  0.00  0.00    -0.269 OA
ATOM      8  C   LIG    1       -1.465  -0.777   0.724  0.00  0.00    +0.083 A 
ATOM      9  N   LIG    1       -2.795  -1.002   0.518  0.00  0.00    -0.229 N 
ATOM     10  N   LIG    1       -3.449  -0.985   1.730  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   5  11
ATOM     11  C   LIG    1        2.129  -0.204   0.840  0.00  0.00    +0.054 A 
ATOM     12  C   LIG    1        2.684  -0.320  -0.384  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1        4.043  -0.174  -0.615  0.00  0.00    -0.316 N 
ATOM     14  C   LIG    1        4.532  -0.323  -1.978  0.00  0.00    +0.152 C 
ATOM     15  C   LIG    1        4.952   0.097   0.403  0.00  0.00    +0.254 A 
ATOM     16  O   LIG    1        6.162   0.219   0.236  0.00  0.00    -0.267 OA
ATOM     17  C   LIG    1        4.362   0.244   1.768  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1        5.311   0.562   2.879  0.00  0.00    +0.049 C 
ATOM     19  C   LIG    1        3.037   0.098   1.937  0.00  0.00    +0.033 A 
ENDBRANCH   5  11
BRANCH   6  20
ATOM     20  C   LIG    1       -0.372   0.773  -0.893  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -0.539   2.036  -0.294  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.665   3.189  -1.075  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -0.628   3.093  -2.463  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -0.787   4.511  -3.423  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -0.465   1.855  -3.077  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -0.336   0.702  -2.297  0.00  0.00    +0.007 A 
ENDBRANCH   6  20
BRANCH   9  27
ATOM     27  C   LIG    1       -3.541  -1.214  -0.660  0.00  0.00    +0.120 A 
ATOM     28  C   LIG    1       -2.963  -1.642  -1.842  0.00  0.00    +0.239 A 
ATOM     29  F   LIG    1       -1.670  -1.990  -1.879  0.00  0.00    -0.182 F 
ATOM     30  N   LIG    1       -3.645  -1.832  -2.995  0.00  0.00    -0.226 NA
ATOM     31  C   LIG    1       -4.975  -1.609  -2.962  0.00  0.00    +0.114 A 
ATOM     32  C   LIG    1       -5.658  -1.217  -1.824  0.00  0.00    +0.022 A 
ATOM     33  C   LIG    1       -4.929  -1.024  -0.653  0.00  0.00    +0.034 A 
ENDBRANCH   9  27
TORSDOF 3