REMARK  Name = BDB045863
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.107  -0.937   0.597  0.00  0.00    +0.116 A 
ATOM      2  C   LIG    1        0.898  -2.298   0.752  0.00  0.00    +0.165 A 
ATOM      3  N   LIG    1       -0.485  -2.433   0.876  0.00  0.00    -0.281 N 
ATOM      4  C   LIG    1       -1.077  -3.681   1.058  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1       -0.314  -4.780   1.119  0.00  0.00    +0.038 A 
ATOM      6  C   LIG    1        1.147  -4.542   0.980  0.00  0.00    +0.114 A 
ATOM      7  C   LIG    1       -1.034  -1.169   0.785  0.00  0.00    +0.188 A 
ATOM      8  N   LIG    1        1.724  -3.391   0.807  0.00  0.00    -0.235 NA
ATOM      9  N   LIG    1       -0.091  -0.255   0.628  0.00  0.00    -0.222 NA
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        4.797   1.204   0.114  0.00  0.00    +0.100 A 
ATOM     11  C   LIG    1        3.607   1.866   0.438  0.00  0.00    +0.131 A 
ATOM     12  C   LIG    1        2.412   1.155   0.594  0.00  0.00    +0.056 A 
ATOM     13  C   LIG    1        2.378  -0.240   0.432  0.00  0.00    +0.008 A 
ATOM     14  C   LIG    1        3.567  -0.900   0.105  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        4.763  -0.187  -0.051  0.00  0.00    +0.019 A 
BRANCH  10  17
ATOM     16  O   LIG    1        7.132   1.275  -0.364  0.00  0.00    -0.245 OA
ATOM     17  C   LIG    1        6.114   1.884  -0.074  0.00  0.00    +0.340 C 
BRANCH  17  18
ATOM     18  O   LIG    1        6.101   3.222   0.100  0.00  0.00    -0.477 OA
ATOM     19  H   LIG    1        5.206   3.558   0.329  0.00  0.00    +0.295 HD
ENDBRANCH  17  18
ENDBRANCH  10  17
BRANCH  11  20
ATOM     20  O   LIG    1        3.599   3.228   0.608  0.00  0.00    -0.506 OA
ATOM     21  H   LIG    1        2.689   3.504   0.833  0.00  0.00    +0.292 HD
ENDBRANCH  11  20
ENDBRANCH   1  13
BRANCH   7  22
ATOM     22  C   LIG    1       -2.445  -0.842   0.845  0.00  0.00    +0.230 C 
ATOM     23  O   LIG    1       -3.358  -1.655   0.979  0.00  0.00    -0.283 OA
BRANCH  22  24
ATOM     24  C   LIG    1       -2.813   0.584   0.730  0.00  0.00    +0.047 A 
ATOM     25  C   LIG    1       -2.878   1.181  -0.550  0.00  0.00    -0.032 A 
ATOM     26  C   LIG    1       -3.213   2.547  -0.596  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -3.493   3.278   0.561  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -3.432   2.659   1.807  0.00  0.00    +0.021 A 
ATOM     29  C   LIG    1       -3.088   1.311   1.897  0.00  0.00    +0.052 A 
ATOM     30 CL   LIG    1       -2.993   0.606   3.472  0.00  0.00    -0.083 Cl
BRANCH  25  31
ATOM     31  C   LIG    1       -2.560   0.431  -1.828  0.00  0.00    +0.020 C 
ATOM     32  C   LIG    1       -3.482   0.529  -3.024  0.00  0.00    +0.009 C 
ATOM     33  C   LIG    1       -3.407  -0.749  -2.248  0.00  0.00    +0.009 C 
ENDBRANCH  25  31
ENDBRANCH  22  24
ENDBRANCH   7  22
TORSDOF 7