REMARK  Name = BDB009944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.243  -1.067   0.210  0.00  0.00    +0.149 A 
ATOM      2  C   LIG    1       -0.033  -1.351   0.682  0.00  0.00    +0.128 A 
ATOM      3  C   LIG    1       -0.212  -2.305   1.671  0.00  0.00    +0.184 A 
ATOM      4  N   LIG    1       -1.526  -2.427   2.022  0.00  0.00    -0.212 NA
ATOM      5  C   LIG    1       -2.171  -1.596   1.235  0.00  0.00    +0.116 A 
ATOM      6  N   LIG    1        0.781  -3.019   2.218  0.00  0.00    -0.200 NA
ATOM      7  C   LIG    1        1.975  -2.726   1.685  0.00  0.00    +0.242 A 
ATOM      8  N   LIG    1       -1.310  -0.925   0.398  0.00  0.00    -0.319 N 
ATOM      9  N   LIG    1        2.243  -1.807   0.728  0.00  0.00    -0.205 NA
ENDROOT
BRANCH   5  10
ATOM     10  C   LIG    1       -3.719  -1.423   1.287  0.00  0.00    +0.055 C 
ATOM     11  C   LIG    1       -4.566  -2.166   0.287  0.00  0.00    +0.012 C 
ATOM     12  C   LIG    1       -4.567  -2.587   1.727  0.00  0.00    +0.012 C 
ENDBRANCH   5  10
BRANCH   1  13
ATOM     13  N   LIG    1        1.501  -0.088  -0.742  0.00  0.00    -0.324 N 
ATOM     14  H   LIG    1        0.936   0.741  -0.609  0.00  0.00    +0.148 HD
BRANCH  13  16
ATOM     15  C   LIG    1        3.492   1.117   0.065  0.00  0.00    +0.028 C 
ATOM     16  C   LIG    1        2.902   0.225  -1.031  0.00  0.00    +0.072 C 
BRANCH  16  17
ATOM     17  C   LIG    1        3.031   0.918  -2.374  0.00  0.00    +0.009 C 
ATOM     18  C   LIG    1        1.998   0.794  -3.471  0.00  0.00    +0.005 C 
ATOM     19  C   LIG    1        2.187   2.109  -2.765  0.00  0.00    +0.005 C 
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   1  13
BRANCH   7  20
ATOM     20  C   LIG    1        3.171  -3.479   2.208  0.00  0.00    +0.375 C 
ATOM     21  O   LIG    1        4.333  -3.329   1.865  0.00  0.00    -0.242 OA
BRANCH  20  22
ATOM     22  O   LIG    1        2.862  -4.399   3.151  0.00  0.00    -0.475 OA
ATOM     23  H   LIG    1        3.723  -4.798   3.388  0.00  0.00    +0.296 HD
ENDBRANCH  20  22
ENDBRANCH   7  20
BRANCH   8  24
ATOM     24  C   LIG    1       -1.718  -0.016  -0.662  0.00  0.00    +0.158 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -1.558   1.450  -0.321  0.00  0.00    -0.028 A 
ATOM     26  C   LIG    1       -1.480   2.372  -1.379  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -1.353   3.742  -1.131  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -1.314   4.206   0.179  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1       -1.153   5.890   0.487  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1       -1.408   3.312   1.242  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -1.538   1.942   0.995  0.00  0.00    +0.007 A 
ENDBRANCH  24  25
ENDBRANCH   8  24
TORSDOF 8