REMARK  Name = BDB009812
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.478   0.099   1.917  0.00  0.00    +0.144 A 
ATOM      2  N   LIG    1        0.647  -0.208   0.851  0.00  0.00    -0.315 N 
ATOM      3  C   LIG    1       -0.636   0.179   1.183  0.00  0.00    +0.129 A 
ATOM      4  C   LIG    1       -0.516   0.660   2.474  0.00  0.00    +0.184 A 
ATOM      5  N   LIG    1       -1.542   1.106   3.212  0.00  0.00    -0.200 NA
ATOM      6  C   LIG    1       -2.712   1.018   2.567  0.00  0.00    +0.242 A 
ATOM      7  N   LIG    1       -2.919   0.568   1.307  0.00  0.00    -0.205 NA
ATOM      8  C   LIG    1       -1.882   0.145   0.562  0.00  0.00    +0.149 A 
ATOM      9  N   LIG    1        0.775   0.614   2.908  0.00  0.00    -0.208 NA
ENDROOT
BRANCH   1  16
ATOM     10  C   LIG    1        6.148   0.555   0.096  0.00  0.00    +0.047 C 
ATOM     11  C   LIG    1        5.186   0.027   1.117  0.00  0.00    -0.015 A 
ATOM     12  C   LIG    1        5.652  -0.699   2.215  0.00  0.00    +0.126 A 
ATOM     13  F   LIG    1        6.962  -0.959   2.337  0.00  0.00    -0.205 F 
ATOM     14  C   LIG    1        4.783  -1.155   3.199  0.00  0.00    +0.039 A 
ATOM     15  C   LIG    1        3.418  -0.887   3.091  0.00  0.00    +0.014 A 
ATOM     16  C   LIG    1        2.917  -0.168   1.996  0.00  0.00    +0.018 A 
ATOM     17  C   LIG    1        3.814   0.306   1.025  0.00  0.00    +0.017 A 
ENDBRANCH   1  16
BRANCH   6  18
ATOM     18  C   LIG    1       -3.946   1.474   3.299  0.00  0.00    +0.375 C 
ATOM     19  O   LIG    1       -5.088   1.483   2.869  0.00  0.00    -0.242 OA
BRANCH  18  20
ATOM     20  O   LIG    1       -3.699   1.907   4.557  0.00  0.00    -0.475 OA
ATOM     21  H   LIG    1       -4.579   2.164   4.900  0.00  0.00    +0.296 HD
ENDBRANCH  18  20
ENDBRANCH   6  18
BRANCH   8  22
ATOM     22  N   LIG    1       -2.061  -0.297  -0.739  0.00  0.00    -0.324 N 
ATOM     23  H   LIG    1       -1.308  -0.001  -1.347  0.00  0.00    +0.148 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -3.358  -0.218  -1.418  0.00  0.00    +0.072 C 
ATOM     25  C   LIG    1       -3.845   1.216  -1.599  0.00  0.00    +0.028 C 
BRANCH  24  26
ATOM     26  C   LIG    1       -4.385  -1.107  -0.769  0.00  0.00    +0.009 C 
ATOM     27  C   LIG    1       -5.325  -1.941  -1.607  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1       -4.237  -2.609  -0.814  0.00  0.00    +0.005 C 
ENDBRANCH  24  26
ENDBRANCH  22  24
ENDBRANCH   8  22
BRANCH   2  29
ATOM     29  C   LIG    1        1.023  -0.974  -0.330  0.00  0.00    +0.159 C 
BRANCH  29  30
ATOM     30  C   LIG    1        1.217  -0.151  -1.589  0.00  0.00    -0.028 A 
ATOM     31  C   LIG    1        1.409  -0.844  -2.798  0.00  0.00    +0.007 A 
ATOM     32  C   LIG    1        1.592  -0.155  -4.000  0.00  0.00    +0.020 A 
ATOM     33  C   LIG    1        1.588   1.236  -4.007  0.00  0.00    +0.041 A 
ATOM     34 CL   LIG    1        1.812   2.086  -5.485  0.00  0.00    -0.084 Cl
ATOM     35  C   LIG    1        1.404   1.942  -2.822  0.00  0.00    +0.020 A 
ATOM     36  C   LIG    1        1.222   1.254  -1.619  0.00  0.00    +0.007 A 
ENDBRANCH  29  30
ENDBRANCH   2  29
TORSDOF 8