REMARK  Name = BDB002289
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.720  -0.162  -0.783  0.00  0.00    +0.106 C 
ATOM      2  N   LIG    1        0.822   0.439   0.554  0.00  0.00    -0.284 NA
ATOM      3  C   LIG    1       -0.502   0.781   1.138  0.00  0.00    +0.128 C 
ATOM      4  C   LIG    1       -0.779   2.276   0.768  0.00  0.00    +0.035 C 
ATOM      5  C   LIG    1       -2.035   2.309  -0.125  0.00  0.00    +0.129 C 
ATOM      6  N   LIG    1       -2.526   0.951  -0.050  0.00  0.00    -0.326 N 
ATOM      7  C   LIG    1       -3.616   0.292  -0.497  0.00  0.00    +0.069 A 
ATOM      8  C   LIG    1       -3.401  -1.010  -0.035  0.00  0.00    +0.090 A 
ATOM      9  C   LIG    1       -4.356  -1.997  -0.316  0.00  0.00    +0.038 A 
ATOM     10  C   LIG    1       -5.506  -1.659  -1.055  0.00  0.00    -0.016 A 
ATOM     11  C   LIG    1       -5.695  -0.329  -1.511  0.00  0.00    -0.016 A 
ATOM     12  C   LIG    1       -6.851  -0.019  -2.245  0.00  0.00    +0.008 A 
ATOM     13  C   LIG    1       -7.807  -0.997  -2.526  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -7.621  -2.300  -2.077  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -6.478  -2.629  -1.347  0.00  0.00    +0.008 A 
ATOM     16  N   LIG    1       -2.211  -1.114   0.667  0.00  0.00    -0.231 NA
ATOM     17  C   LIG    1       -4.741   0.667  -1.233  0.00  0.00    +0.036 A 
ATOM     18  C   LIG    1        0.497   2.763   0.090  0.00  0.00    +0.035 C 
ATOM     19  C   LIG    1       -1.712   0.096   0.626  0.00  0.00    +0.128 A 
ATOM     20  C   LIG    1        1.534   1.753   0.558  0.00  0.00    +0.144 C 
ENDROOT
BRANCH  20  21
ATOM     21  C   LIG    1        2.843   1.746  -0.236  0.00  0.00    +0.231 C 
ATOM     22  N   LIG    1        3.727   0.780   0.199  0.00  0.00    -0.310 N 
ATOM     23  H   LIG    1        3.311   0.016   0.724  0.00  0.00    +0.149 HD
ATOM     24  O   LIG    1        3.094   2.540  -1.137  0.00  0.00    -0.274 OA
BRANCH  22  25
ATOM     25  C   LIG    1        4.946   0.524  -0.524  0.00  0.00    +0.139 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.821  -0.437   0.234  0.00  0.00    -0.029 A 
ATOM     27  C   LIG    1        6.638   0.025   1.277  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1        7.428  -0.872   1.996  0.00  0.00    +0.018 A 
ATOM     29 BR   LIG    1        8.529  -0.237   3.396  0.00  0.00    -0.050 Br
ATOM     30  C   LIG    1        7.410  -2.232   1.694  0.00  0.00    +0.015 A 
ATOM     31  C   LIG    1        6.592  -2.700   0.666  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        5.799  -1.808  -0.058  0.00  0.00    +0.005 A 
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH  20  21
TORSDOF 3