REMARK  Name = BDB006247
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.695   0.706   0.030  0.00  0.00    +0.146 C 
ATOM      2  N   LIG    1       -1.062   1.585   1.175  0.00  0.00    -0.252 N 
ATOM      3  C   LIG    1        0.050   1.938   1.982  0.00  0.00    +0.272 C 
ATOM      4  O   LIG    1        0.122   2.738   2.900  0.00  0.00    -0.268 OA
ATOM      5  C   LIG    1        1.149   1.186   1.412  0.00  0.00    +0.153 A 
ATOM      6  N   LIG    1        2.435   1.029   1.697  0.00  0.00    -0.166 NA
ATOM      7  N   LIG    1        2.857   0.154   0.745  0.00  0.00    -0.265 N 
ATOM      8  C   LIG    1        1.861  -0.210  -0.157  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1        0.746   0.463   0.296  0.00  0.00    +0.031 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -1.901  -0.495  -2.473  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1       -1.928  -1.212  -1.149  0.00  0.00    -0.044 A 
ATOM     12  C   LIG    1       -1.380  -0.653   0.033  0.00  0.00    -0.019 A 
ATOM     13  C   LIG    1       -1.485  -1.392   1.234  0.00  0.00    +0.007 A 
ATOM     14  C   LIG    1       -2.108  -2.640   1.271  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -2.643  -3.173   0.107  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -3.416  -4.709   0.144  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -2.561  -2.468  -1.092  0.00  0.00    +0.023 A 
ENDBRANCH   1  12
BRANCH   2  18
ATOM     18  C   LIG    1       -2.390   2.054   1.385  0.00  0.00    +0.074 A 
ATOM     19  C   LIG    1       -2.879   2.352   2.669  0.00  0.00    +0.163 A 
ATOM     20  F   LIG    1       -2.138   2.083   3.756  0.00  0.00    -0.202 F 
ATOM     21  C   LIG    1       -4.183   2.820   2.853  0.00  0.00    +0.078 A 
ATOM     22 CL   LIG    1       -4.780   3.163   4.433  0.00  0.00    -0.081 Cl
ATOM     23  C   LIG    1       -5.030   2.989   1.760  0.00  0.00    +0.023 A 
ATOM     24  C   LIG    1       -4.573   2.673   0.484  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1       -3.268   2.203   0.300  0.00  0.00    +0.026 A 
ENDBRANCH   2  18
BRANCH   8  26
ATOM     26  C   LIG    1        1.990  -1.146  -1.326  0.00  0.00    +0.032 C 
ATOM     27  C   LIG    1        2.122  -2.604  -0.889  0.00  0.00    +0.014 C 
ATOM     28  C   LIG    1        3.077  -0.738  -2.318  0.00  0.00    +0.014 C 
ENDBRANCH   8  26
BRANCH   7  29
ATOM     29  C   LIG    1        4.245  -0.259   0.805  0.00  0.00    +0.171 C 
BRANCH  29  30
ATOM     30  C   LIG    1        5.188   0.831   0.314  0.00  0.00    +0.179 C 
BRANCH  30  31
ATOM     31  O   LIG    1        6.512   0.319   0.166  0.00  0.00    -0.393 OA
ATOM     32  H   LIG    1        6.534  -0.231  -0.636  0.00  0.00    +0.209 HD
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   7  29
TORSDOF 6