REMARK  Name = BDB006729
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        3.277  -1.723  -0.103  0.00  0.00    -0.259 N 
ATOM      2  C   LIG    1        2.050  -1.203   0.076  0.00  0.00    +0.129 A 
ATOM      3  C   LIG    1        0.691  -1.585  -0.043  0.00  0.00    +0.270 C 
ATOM      4  N   LIG    1       -0.042  -0.435   0.385  0.00  0.00    -0.253 N 
ATOM      5  C   LIG    1        0.881   0.699   0.750  0.00  0.00    +0.149 C 
ATOM      6  O   LIG    1        0.286  -2.671  -0.421  0.00  0.00    -0.268 OA
ATOM      7  C   LIG    1        2.198   0.072   0.524  0.00  0.00    +0.031 A 
ATOM      8  C   LIG    1        3.579   0.276   0.618  0.00  0.00    +0.066 A 
ATOM      9  C   LIG    1        4.311   1.484   1.063  0.00  0.00    +0.068 C 
ATOM     10  N   LIG    1        4.247  -0.827   0.222  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -1.430  -0.361   0.505  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -2.262  -1.344   0.102  0.00  0.00    +0.118 A 
ATOM     13  N   LIG    1       -3.639  -1.198   0.238  0.00  0.00    -0.285 N 
ATOM     14  C   LIG    1       -4.242  -0.078   0.776  0.00  0.00    +0.164 A 
ATOM     15  N   LIG    1       -5.548  -0.232   0.764  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1       -5.822  -1.462   0.215  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1       -3.404   0.987   1.232  0.00  0.00    -0.004 A 
ATOM     18  C   LIG    1       -3.968   2.241   1.850  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -4.679  -2.039  -0.097  0.00  0.00    +0.135 A 
ATOM     20  C   LIG    1       -4.506  -3.374  -0.710  0.00  0.00    +0.088 C 
ATOM     21  C   LIG    1       -2.063   0.831   1.097  0.00  0.00    +0.032 A 
ENDBRANCH   4  11
BRANCH   5  22
ATOM     22  C   LIG    1        0.830   1.889  -0.182  0.00  0.00    +0.013 A 
ATOM     23  C   LIG    1        1.042   3.168   0.347  0.00  0.00    +0.130 A 
ATOM     24  F   LIG    1        1.274   3.308   1.660  0.00  0.00    -0.205 F 
ATOM     25  C   LIG    1        1.017   4.308  -0.449  0.00  0.00    +0.058 A 
ATOM     26  C   LIG    1        0.776   4.177  -1.811  0.00  0.00    +0.044 A 
ATOM     27 CL   LIG    1        0.741   5.575  -2.812  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1        0.564   2.918  -2.372  0.00  0.00    +0.020 A 
ATOM     29  C   LIG    1        0.592   1.778  -1.563  0.00  0.00    +0.010 A 
ENDBRANCH   5  22
BRANCH   1  31
ATOM     30  C   LIG    1        3.748  -4.042   0.571  0.00  0.00    +0.029 C 
ATOM     31  C   LIG    1        3.627  -3.048  -0.570  0.00  0.00    +0.141 C 
ENDBRANCH   1  31
TORSDOF 3