REMARK  Name = BDB058422
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.813   2.131  -1.149  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -1.132   1.070  -0.327  0.00  0.00    -0.008 A 
ATOM      3  C   LIG    1       -1.872   0.021   0.246  0.00  0.00    +0.124 A 
ATOM      4  C   LIG    1       -1.212  -0.955   0.999  0.00  0.00    +0.046 A 
ATOM      5  C   LIG    1        0.173  -0.891   1.185  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        0.920   0.152   0.628  0.00  0.00    -0.030 A 
ATOM      7  C   LIG    1        0.257   1.125  -0.133  0.00  0.00    +0.012 A 
ENDROOT
BRANCH   3   8
ATOM      8  O   LIG    1       -3.220   0.049   0.004  0.00  0.00    -0.487 OA
BRANCH   8   9
ATOM      9  C   LIG    1       -4.016  -0.985   0.574  0.00  0.00    +0.264 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -5.451  -0.733   0.179  0.00  0.00    -0.010 A 
ATOM     11  C   LIG    1       -5.962  -1.258  -1.017  0.00  0.00    +0.008 A 
ATOM     12  C   LIG    1       -7.284  -1.010  -1.393  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1       -8.099  -0.229  -0.576  0.00  0.00    +0.018 A 
ATOM     14 BR   LIG    1       -9.889   0.108  -1.084  0.00  0.00    -0.050 Br
ATOM     15  C   LIG    1       -7.603   0.312   0.608  0.00  0.00    +0.015 A 
ATOM     16  C   LIG    1       -6.281   0.064   0.982  0.00  0.00    +0.008 A 
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   3   8
BRANCH   6  17
ATOM     17  C   LIG    1        2.418   0.222   0.818  0.00  0.00    +0.137 C 
BRANCH  17  18
ATOM     18  N   LIG    1        3.077  -0.094  -0.444  0.00  0.00    -0.340 N 
ATOM     19  H   LIG    1        2.582  -0.821  -0.957  0.00  0.00    +0.146 HD
BRANCH  18  20
ATOM     20  C   LIG    1        4.462  -0.273  -0.480  0.00  0.00    +0.028 A 
ATOM     21  C   LIG    1        5.340   0.320   0.433  0.00  0.00    +0.038 A 
ATOM     22  C   LIG    1        6.728   0.165   0.293  0.00  0.00    +0.061 A 
ATOM     23  C   LIG    1        7.260  -0.589  -0.753  0.00  0.00    +0.015 A 
ATOM     24  C   LIG    1        6.401  -1.148  -1.692  0.00  0.00    +0.003 A 
ATOM     25  C   LIG    1        5.019  -0.971  -1.564  0.00  0.00    +0.023 A 
BRANCH  22  26
ATOM     26  C   LIG    1        7.657   0.787   1.259  0.00  0.00    +0.337 C 
ATOM     27  O   LIG    1        8.611   0.204   1.740  0.00  0.00    -0.245 OA
BRANCH  26  28
ATOM     28  O   LIG    1        7.353   2.078   1.512  0.00  0.00    -0.477 OA
ATOM     29  H   LIG    1        6.671   2.452   0.923  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  22  26
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH   6  17
TORSDOF 8