REMARK  Name = BDB004457
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.552   2.633  -2.285  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -0.230   2.163  -1.481  0.00  0.00    +0.250 C 
ATOM      3  N   LIG    1        0.013   1.746  -0.189  0.00  0.00    -0.257 N 
ATOM      4  C   LIG    1       -1.177   1.228   0.466  0.00  0.00    +0.191 C 
ATOM      5  C   LIG    1       -2.238   1.428  -0.584  0.00  0.00    +0.037 A 
ATOM      6  C   LIG    1       -3.599   1.180  -0.569  0.00  0.00    +0.050 A 
ATOM      7 CL   LIG    1       -4.402   0.550   0.813  0.00  0.00    -0.083 Cl
ATOM      8  C   LIG    1       -4.350   1.460  -1.720  0.00  0.00    +0.020 A 
ATOM      9  C   LIG    1       -3.740   1.990  -2.871  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -2.372   2.251  -2.884  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -1.658   1.962  -1.735  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -1.033  -0.220   0.924  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1       -1.173  -0.574   2.279  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -1.027  -1.900   2.696  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -0.740  -2.892   1.763  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -0.545  -4.521   2.279  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -0.605  -2.572   0.416  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -0.753  -1.247  -0.001  0.00  0.00    +0.010 A 
ENDBRANCH   4  12
BRANCH   4  19
ATOM     19  O   LIG    1       -1.439   2.111   1.542  0.00  0.00    -0.364 OA
ATOM     20  H   LIG    1       -1.292   2.999   1.179  0.00  0.00    +0.213 HD
ENDBRANCH   4  19
BRANCH   3  21
ATOM     21  C   LIG    1        1.315   1.835   0.453  0.00  0.00    +0.146 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.138   0.574   0.327  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        2.620   0.160  -0.926  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        3.358  -1.020  -1.050  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        3.622  -1.791   0.088  0.00  0.00    +0.126 A 
ATOM     26  C   LIG    1        3.161  -1.385   1.346  0.00  0.00    +0.033 A 
ATOM     27  C   LIG    1        2.425  -0.203   1.460  0.00  0.00    +0.007 A 
BRANCH  25  28
ATOM     28  N   LIG    1        4.389  -3.035  -0.038  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1        4.722  -3.616   1.004  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        4.661  -3.431  -1.181  0.00  0.00    -0.126 OA
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 5