REMARK  Name = BDB006941
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.195  -0.819  -0.329  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        1.122  -0.365  -0.407  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        2.262  -1.068   0.030  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1        3.421  -0.337  -0.247  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1        4.676  -0.828   0.099  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        4.759  -2.068   0.733  0.00  0.00    +0.015 A 
ATOM      7  C   LIG    1        3.595  -2.796   1.006  0.00  0.00    +0.020 A 
ATOM      8 BR   LIG    1        3.734  -4.476   1.866  0.00  0.00    -0.050 Br
ATOM      9  C   LIG    1        3.107   0.959  -0.963  0.00  0.00    +0.034 C 
ATOM     10  C   LIG    1        3.609   0.904  -2.413  0.00  0.00    +0.020 C 
ATOM     11  C   LIG    1        2.335  -2.303   0.656  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        1.556   0.945  -0.924  0.00  0.00    +0.127 C 
ATOM     13  O   LIG    1       -0.499  -1.933   0.095  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  14
ATOM     14  C   LIG    1       -1.248   0.183  -0.852  0.00  0.00    +0.181 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.030  -0.300   0.856  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -2.668  -0.126  -0.580  0.00  0.00    -0.286 NA
ATOM     17  C   LIG    1       -3.143  -1.283  -1.367  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -4.672  -1.493  -1.218  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -5.125  -2.707  -2.027  0.00  0.00    +0.025 C 
ATOM     20  N   LIG    1       -5.064  -1.685   0.185  0.00  0.00    -0.311 NA
ATOM     21  H   LIG    1       -6.078  -1.729   0.261  0.00  0.00    +0.122 HD
ATOM     22  C   LIG    1       -4.562  -0.571   1.007  0.00  0.00    +0.102 C 
BRANCH  15  23
ATOM     23  C   LIG    1       -2.653   0.926   1.724  0.00  0.00    +0.179 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -2.728   1.850   3.896  0.00  0.00    +0.194 C 
ATOM     25  O   LIG    1       -3.072   0.740   3.079  0.00  0.00    -0.381 OA
ENDBRANCH  23  25
ENDBRANCH  15  23
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   9  26
ATOM     26  C   LIG    1        3.641   2.198  -0.215  0.00  0.00    +0.172 C 
BRANCH  26  27
ATOM     27  O   LIG    1        5.055   2.330  -0.384  0.00  0.00    -0.382 OA
ATOM     28  C   LIG    1        5.572   3.440   0.339  0.00  0.00    +0.194 C 
ENDBRANCH  26  27
ENDBRANCH   9  26
TORSDOF 6