REMARK  Name = BDB054529
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.102  -1.208   1.419  0.00  0.00    +0.182 A 
ATOM      2  C   LIG    1        0.081  -1.706   0.651  0.00  0.00    +0.088 A 
ATOM      3 BR   LIG    1        0.196  -2.681  -0.943  0.00  0.00    -0.044 Br
ATOM      4  C   LIG    1       -1.109  -1.277   1.283  0.00  0.00    +0.103 A 
ATOM      5  N   LIG    1       -0.825  -0.611   2.414  0.00  0.00    -0.081 NA
ATOM      6  O   LIG    1        0.555  -0.577   2.498  0.00  0.00    -0.353 OA
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -2.536  -1.442   0.837  0.00  0.00    +0.063 C 
ATOM      8  C   LIG    1       -3.273  -0.094   0.626  0.00  0.00    +0.031 C 
ATOM      9  C   LIG    1       -4.730  -0.325   0.158  0.00  0.00    +0.024 C 
ATOM     10  C   LIG    1       -5.219  -1.757   0.380  0.00  0.00    +0.081 C 
ATOM     11  N   LIG    1       -4.798  -2.251   1.681  0.00  0.00    -0.315 NA
ATOM     12  H   LIG    1       -5.214  -3.162   1.877  0.00  0.00    +0.122 HD
ATOM     13  C   LIG    1       -3.338  -2.325   1.823  0.00  0.00    +0.091 C 
BRANCH   8  14
ATOM     14  C   LIG    1       -2.547   0.865  -0.311  0.00  0.00    -0.041 A 
ATOM     15  C   LIG    1       -2.186   2.143   0.148  0.00  0.00    +0.045 A 
ATOM     16  C   LIG    1       -1.489   3.016  -0.684  0.00  0.00    +0.159 A 
ATOM     17  F   LIG    1       -1.137   4.224  -0.221  0.00  0.00    -0.202 F 
ATOM     18  C   LIG    1       -1.144   2.635  -1.973  0.00  0.00    +0.158 A 
ATOM     19  F   LIG    1       -0.461   3.474  -2.765  0.00  0.00    -0.202 F 
ATOM     20  C   LIG    1       -1.498   1.379  -2.450  0.00  0.00    +0.041 A 
ATOM     21  C   LIG    1       -2.202   0.498  -1.624  0.00  0.00    +0.007 A 
ENDBRANCH   8  14
ENDBRANCH   4   7
BRANCH   1  23
ATOM     22  C   LIG    1        3.321  -0.017   1.417  0.00  0.00    -0.035 A 
ATOM     23  C   LIG    1        2.556  -1.204   1.346  0.00  0.00    +0.024 A 
ATOM     24  C   LIG    1        3.218  -2.435   1.183  0.00  0.00    +0.012 A 
ATOM     25  C   LIG    1        4.608  -2.502   1.093  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        5.361  -1.337   1.163  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1        4.725  -0.107   1.325  0.00  0.00    +0.004 A 
BRANCH  22  28
ATOM     28  C   LIG    1        2.711   1.363   1.584  0.00  0.00    +0.054 C 
BRANCH  28  29
ATOM     29  C   LIG    1        1.900   1.874   0.387  0.00  0.00    +0.109 C 
BRANCH  29  32
ATOM     30  C   LIG    1        3.517   1.630  -3.038  0.00  0.00    +0.109 C 
ATOM     31  C   LIG    1        2.593   1.257  -1.910  0.00  0.00    +0.210 C 
ATOM     32  N   LIG    1        2.712   2.062  -0.801  0.00  0.00    -0.315 N 
ATOM     33  H   LIG    1        3.344   2.851  -0.828  0.00  0.00    +0.149 HD
ATOM     34  O   LIG    1        1.799   0.327  -2.007  0.00  0.00    -0.276 OA
ENDBRANCH  29  32
ENDBRANCH  28  29
ENDBRANCH  22  28
ENDBRANCH   1  23
TORSDOF 6