REMARK  Name = BDB041046
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.401  -0.121   0.171  0.00  0.00    +0.083 C 
ATOM      2  C   LIG    1        0.859   0.790   0.153  0.00  0.00    +0.171 C 
ATOM      3  C   LIG    1        0.640   2.259   0.613  0.00  0.00    +0.240 C 
ATOM      4  O   LIG    1        1.519   3.112   0.447  0.00  0.00    -0.273 OA
ATOM      5  N   LIG    1       -0.463   2.589   1.360  0.00  0.00    -0.269 N 
ATOM      6  H   LIG    1       -0.512   3.533   1.722  0.00  0.00    +0.156 HD
ATOM      7  C   LIG    1       -1.420   1.649   1.619  0.00  0.00    +0.127 A 
ATOM      8  N   LIG    1       -2.527   1.775   2.407  0.00  0.00    -0.253 N 
ATOM      9  C   LIG    1       -2.953   2.929   3.160  0.00  0.00    +0.174 C 
ATOM     10  N   LIG    1       -3.249   0.638   2.471  0.00  0.00    -0.175 NA
ATOM     11  C   LIG    1       -2.594  -0.219   1.674  0.00  0.00    +0.066 A 
ATOM     12  C   LIG    1       -3.109  -1.595   1.469  0.00  0.00    +0.068 C 
ATOM     13  C   LIG    1       -1.442   0.380   1.107  0.00  0.00    +0.025 A 
ENDROOT
BRANCH   1  18
ATOM     14  C   LIG    1       -2.295  -0.479  -3.742  0.00  0.00    +0.155 A 
ATOM     15  C   LIG    1       -1.736  -1.581  -3.092  0.00  0.00    +0.165 A 
ATOM     16  F   LIG    1       -1.768  -2.791  -3.670  0.00  0.00    -0.202 F 
ATOM     17  C   LIG    1       -1.132  -1.459  -1.841  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1       -1.080  -0.215  -1.192  0.00  0.00    -0.035 A 
ATOM     19  C   LIG    1       -1.630   0.896  -1.855  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1       -2.234   0.765  -3.114  0.00  0.00    +0.049 A 
BRANCH  14  22
ATOM     21  C   LIG    1       -3.431   0.373  -5.654  0.00  0.00    +0.277 C 
ATOM     22  O   LIG    1       -2.859  -0.729  -4.963  0.00  0.00    -0.492 OA
ENDBRANCH  14  22
ENDBRANCH   1  18
BRANCH   2  23
ATOM     23  N   LIG    1        1.967   0.283   0.987  0.00  0.00    -0.299 N 
ATOM     24  H   LIG    1        2.534   0.995   1.435  0.00  0.00    +0.150 HD
ATOM     25  C   LIG    1        2.603  -0.895   0.656  0.00  0.00    +0.245 C 
ATOM     26  O   LIG    1        2.203  -1.644  -0.228  0.00  0.00    -0.270 OA
BRANCH  25  27
ATOM     27  C   LIG    1        3.850  -1.214   1.406  0.00  0.00    +0.037 A 
ATOM     28  C   LIG    1        4.786  -2.068   0.807  0.00  0.00    +0.014 A 
ATOM     29  C   LIG    1        5.969  -2.397   1.473  0.00  0.00    +0.021 A 
ATOM     30  C   LIG    1        6.214  -1.878   2.743  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1        7.669  -2.284   3.566  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1        5.284  -1.037   3.354  0.00  0.00    +0.021 A 
ATOM     33  C   LIG    1        4.099  -0.707   2.689  0.00  0.00    +0.014 A 
ENDBRANCH  25  27
ENDBRANCH   2  23
TORSDOF 4