REMARK  Name = BDB012446
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.176  -0.324   0.599  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -0.703   0.855   0.940  0.00  0.00    +0.161 C 
ATOM      3  C   LIG    1       -1.975   0.152   1.135  0.00  0.00    +0.074 A 
ATOM      4  C   LIG    1       -1.903  -1.188   0.941  0.00  0.00    +0.083 A 
ATOM      5  C   LIG    1       -3.190  -1.653   1.158  0.00  0.00    +0.078 A 
ATOM      6  N   LIG    1       -4.029  -0.649   1.477  0.00  0.00    -0.178 NA
ATOM      7  N   LIG    1       -3.251   0.463   1.435  0.00  0.00    -0.278 N 
ATOM      8  H   LIG    1       -3.683   1.364   1.616  0.00  0.00    +0.189 HD
ATOM      9  C   LIG    1       -0.564  -1.553   0.600  0.00  0.00    +0.255 C 
ATOM     10  O   LIG    1       -0.198  -2.696   0.390  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1  18
ATOM     11  C   LIG    1        4.505  -2.410  -0.740  0.00  0.00    +0.049 C 
ATOM     12  C   LIG    1        3.676  -1.264  -0.255  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        4.393   0.020   0.009  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        5.608   0.095  -0.152  0.00  0.00    -0.267 OA
ATOM     15  N   LIG    1        3.592   1.077   0.432  0.00  0.00    -0.316 N 
ATOM     16  C   LIG    1        4.210   2.367   0.699  0.00  0.00    +0.152 C 
ATOM     17  C   LIG    1        2.225   0.948   0.620  0.00  0.00    +0.112 A 
ATOM     18  C   LIG    1        1.557  -0.203   0.403  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        2.347  -1.333  -0.063  0.00  0.00    +0.033 A 
ENDBRANCH   1  18
BRANCH   2  20
ATOM     20  C   LIG    1       -0.801   1.916  -0.141  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1       -0.850   1.585  -1.507  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1       -0.958   2.583  -2.479  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1       -1.025   3.919  -2.097  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1       -1.158   5.147  -3.293  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1       -0.990   4.268  -0.749  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1       -0.883   3.271   0.225  0.00  0.00    +0.007 A 
ENDBRANCH   2  20
BRANCH   5  27
ATOM     27  C   LIG    1       -3.627  -3.134   1.068  0.00  0.00    +0.040 C 
ATOM     28  C   LIG    1       -4.894  -3.487   0.331  0.00  0.00    +0.010 C 
ATOM     29  C   LIG    1       -3.562  -3.841  -0.262  0.00  0.00    +0.010 C 
ENDBRANCH   5  27
TORSDOF 3