REMARK  Name = BDB042691
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.167  -1.648   0.045  0.00  0.00    +0.216 C 
ATOM      2  N   LIG    1        1.364  -0.937   0.104  0.00  0.00    -0.301 N 
ATOM      3  C   LIG    1        2.611  -1.627  -0.219  0.00  0.00    +0.109 C 
ATOM      4  C   LIG    1        3.722  -1.288   0.771  0.00  0.00    +0.041 C 
ATOM      5  C   LIG    1        3.801   0.214   1.069  0.00  0.00    +0.073 C 
ATOM      6  C   LIG    1        2.847   1.070   0.236  0.00  0.00    +0.041 C 
ATOM      7  C   LIG    1        1.433   0.507   0.331  0.00  0.00    +0.109 C 
ATOM      8  O   LIG    1        0.124  -2.843  -0.244  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   5   9
ATOM      9  N   LIG    1        5.167   0.743   1.075  0.00  0.00    -0.341 N 
ATOM     10  H   LIG    1        5.604   0.690   1.993  0.00  0.00    +0.146 HD
BRANCH   9  11
ATOM     11  C   LIG    1        6.094   0.730   0.046  0.00  0.00    +0.027 A 
ATOM     12  C   LIG    1        7.378   1.235   0.315  0.00  0.00    +0.024 A 
ATOM     13  C   LIG    1        8.363   1.316  -0.676  0.00  0.00    +0.022 A 
ATOM     14  C   LIG    1        8.069   0.905  -1.969  0.00  0.00    +0.041 A 
ATOM     15 CL   LIG    1        9.269   0.999  -3.196  0.00  0.00    -0.084 Cl
ATOM     16  C   LIG    1        6.801   0.426  -2.272  0.00  0.00    +0.022 A 
ATOM     17  C   LIG    1        5.822   0.352  -1.272  0.00  0.00    +0.024 A 
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   1  18
ATOM     18  C   LIG    1       -1.099  -0.869   0.367  0.00  0.00    +0.102 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.337  -1.767   0.332  0.00  0.00    +0.062 C 
BRANCH  19  27
ATOM     20  C   LIG    1       -6.564   0.045  -2.381  0.00  0.00    +0.044 C 
ATOM     21  C   LIG    1       -6.694   0.417  -0.929  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1       -5.721   0.067   0.032  0.00  0.00    -0.008 A 
ATOM     23  C   LIG    1       -5.915   0.450   1.375  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1       -4.898   0.084   2.391  0.00  0.00    +0.257 A 
ATOM     25  N   LIG    1       -3.805  -0.619   1.938  0.00  0.00    -0.326 N 
ATOM     26  H   LIG    1       -3.137  -0.876   2.655  0.00  0.00    +0.169 HD
ATOM     27  C   LIG    1       -3.597  -0.993   0.632  0.00  0.00    +0.020 A 
ATOM     28  O   LIG    1       -5.019   0.391   3.571  0.00  0.00    -0.267 OA
ATOM     29  C   LIG    1       -7.047   1.166   1.771  0.00  0.00    +0.052 A 
ATOM     30  C   LIG    1       -7.992   1.502   0.817  0.00  0.00    +0.124 A 
ATOM     31  F   LIG    1       -9.082   2.190   1.180  0.00  0.00    -0.205 F 
ATOM     32  C   LIG    1       -4.503  -0.685  -0.311  0.00  0.00    +0.030 A 
ATOM     33  C   LIG    1       -7.828   1.138  -0.517  0.00  0.00    +0.042 A 
ENDBRANCH  19  27
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 5