REMARK  Name = BDB022173
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.843  -0.025  -1.975  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1       -3.502   0.858  -0.833  0.00  0.00    +0.066 A 
ATOM      3  C   LIG    1       -2.239   1.060  -0.230  0.00  0.00    +0.025 A 
ATOM      4  C   LIG    1       -0.883   0.507  -0.503  0.00  0.00    +0.083 C 
ATOM      5  C   LIG    1        0.200   1.425   0.126  0.00  0.00    +0.171 C 
ATOM      6  C   LIG    1       -0.211   2.028   1.498  0.00  0.00    +0.240 C 
ATOM      7  N   LIG    1       -1.524   2.420   1.661  0.00  0.00    -0.269 N 
ATOM      8  H   LIG    1       -1.766   2.920   2.507  0.00  0.00    +0.156 HD
ATOM      9  O   LIG    1        0.614   2.241   2.392  0.00  0.00    -0.273 OA
ATOM     10  C   LIG    1       -2.472   1.956   0.785  0.00  0.00    +0.127 A 
ATOM     11  N   LIG    1       -3.809   2.227   0.767  0.00  0.00    -0.253 N 
ATOM     12  C   LIG    1       -4.558   3.094   1.642  0.00  0.00    +0.174 C 
ATOM     13  N   LIG    1       -4.457   1.572  -0.218  0.00  0.00    -0.175 NA
ENDROOT
BRANCH   4  14
ATOM     14  C   LIG    1       -0.893  -0.932   0.005  0.00  0.00    -0.037 A 
ATOM     15  C   LIG    1       -0.595  -1.968  -0.900  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1       -0.559  -3.301  -0.485  0.00  0.00    +0.015 A 
ATOM     17  C   LIG    1       -0.819  -3.615   0.845  0.00  0.00    +0.018 A 
ATOM     18 BR   LIG    1       -0.768  -5.418   1.411  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1       -1.111  -2.610   1.762  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1       -1.143  -1.276   1.345  0.00  0.00    +0.005 A 
ENDBRANCH   4  14
BRANCH   5  21
ATOM     21  N   LIG    1        1.520   0.805   0.262  0.00  0.00    -0.299 N 
ATOM     22  H   LIG    1        1.979   0.928   1.159  0.00  0.00    +0.150 HD
ATOM     23  C   LIG    1        2.248   0.417  -0.837  0.00  0.00    +0.245 C 
ATOM     24  O   LIG    1        1.835   0.532  -1.986  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1        3.602  -0.141  -0.573  0.00  0.00    +0.037 A 
ATOM     26  C   LIG    1        4.576  -0.031  -1.575  0.00  0.00    +0.014 A 
ATOM     27  C   LIG    1        5.857  -0.549  -1.370  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        6.161  -1.187  -0.168  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1        7.737  -1.827   0.085  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1        5.193  -1.316   0.828  0.00  0.00    +0.021 A 
ATOM     31  C   LIG    1        3.911  -0.797   0.626  0.00  0.00    +0.014 A 
ENDBRANCH  23  25
ENDBRANCH   5  21
TORSDOF 3