REMARK  Name = BDB046964
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.390  -1.497   1.119  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -3.291  -1.288   0.608  0.00  0.00    +0.246 C 
ATOM      3  C   LIG    1       -2.858   0.100   0.307  0.00  0.00    +0.061 A 
ATOM      4  C   LIG    1       -1.524   0.520   0.107  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1       -1.221   1.867  -0.138  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -2.256   2.819  -0.200  0.00  0.00    +0.010 A 
ATOM      7  C   LIG    1       -3.576   2.419  -0.002  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        0.186   1.974  -0.266  0.00  0.00    +0.036 A 
ATOM      9  C   LIG    1        0.740   0.724  -0.080  0.00  0.00    +0.050 A 
ATOM     10  N   LIG    1       -0.315  -0.157   0.095  0.00  0.00    -0.338 N 
ATOM     11  C   LIG    1       -0.167  -1.599   0.209  0.00  0.00    +0.141 C 
ATOM     12  C   LIG    1       -1.288  -2.365  -0.472  0.00  0.00    +0.126 C 
ATOM     13  C   LIG    1       -3.866   1.084   0.253  0.00  0.00    +0.015 A 
ATOM     14  N   LIG    1       -2.501  -2.364   0.310  0.00  0.00    -0.310 N 
ATOM     15  H   LIG    1       -2.965  -3.246   0.492  0.00  0.00    +0.149 HD
ENDROOT
BRANCH   9  16
ATOM     16  C   LIG    1        2.153   0.356  -0.078  0.00  0.00    -0.001 A 
ATOM     17  C   LIG    1        2.919   0.503  -1.240  0.00  0.00    +0.011 A 
ATOM     18  C   LIG    1        4.273   0.155  -1.242  0.00  0.00    +0.020 A 
ATOM     19  C   LIG    1        4.863  -0.334  -0.079  0.00  0.00    +0.041 A 
ATOM     20 CL   LIG    1        6.528  -0.764  -0.081  0.00  0.00    -0.084 Cl
ATOM     21  C   LIG    1        4.113  -0.475   1.088  0.00  0.00    +0.020 A 
ATOM     22  C   LIG    1        2.760  -0.128   1.089  0.00  0.00    +0.011 A 
ENDBRANCH   9  16
TORSDOF 1