REMARK  Name = BDB052621
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.078  -0.016  -1.117  0.00  0.00    -0.028 A 
ATOM      2  C   LIG    1       -1.296   0.471  -1.613  0.00  0.00    +0.006 A 
ATOM      3  C   LIG    1       -2.392   0.654  -0.765  0.00  0.00    +0.009 A 
ATOM      4  C   LIG    1       -2.305   0.340   0.598  0.00  0.00    -0.017 A 
ATOM      5  C   LIG    1       -1.090  -0.155   1.092  0.00  0.00    +0.009 A 
ATOM      6  C   LIG    1        0.007  -0.339   0.245  0.00  0.00    +0.006 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -3.451   0.547   1.494  0.00  0.00    -0.004 A 
ATOM      8  C   LIG    1       -4.585  -0.292   1.519  0.00  0.00    +0.067 A 
ATOM      9  C   LIG    1       -5.659  -0.001   2.381  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1       -5.617   1.112   3.219  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -4.502   1.943   3.208  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -3.433   1.664   2.355  0.00  0.00    +0.009 A 
BRANCH   8  13
ATOM     13  C   LIG    1       -4.663  -1.515   0.676  0.00  0.00    +0.337 C 
ATOM     14  O   LIG    1       -3.750  -2.230   0.313  0.00  0.00    -0.245 OA
BRANCH  13  15
ATOM     15  O   LIG    1       -5.932  -1.782   0.310  0.00  0.00    -0.477 OA
ATOM     16  H   LIG    1       -5.846  -2.589  -0.240  0.00  0.00    +0.295 HD
ENDBRANCH  13  15
ENDBRANCH   8  13
ENDBRANCH   4   7
BRANCH   1  17
ATOM     17  C   LIG    1        1.077  -0.237  -2.067  0.00  0.00    +0.158 C 
BRANCH  17  19
ATOM     18  C   LIG    1        3.476  -0.630  -1.330  0.00  0.00    +0.111 A 
ATOM     19  N   LIG    1        2.368   0.172  -1.526  0.00  0.00    -0.323 N 
ATOM     20  C   LIG    1        2.712   1.463  -1.174  0.00  0.00    +0.070 A 
ATOM     21  C   LIG    1        4.023   1.359  -0.728  0.00  0.00    +0.090 A 
ATOM     22  C   LIG    1        4.694   2.500  -0.266  0.00  0.00    +0.046 A 
ATOM     23  C   LIG    1        4.019   3.729  -0.267  0.00  0.00    +0.034 A 
ATOM     24  C   LIG    1        2.697   3.817  -0.724  0.00  0.00    +0.034 A 
ATOM     25 BR   LIG    1        1.722   5.451  -0.750  0.00  0.00    -0.049 Br
ATOM     26 BR   LIG    1        4.991   5.234   0.374  0.00  0.00    -0.049 Br
ATOM     27  C   LIG    1        2.018   2.680  -1.189  0.00  0.00    +0.044 A 
ATOM     28  N   LIG    1        4.473   0.071  -0.827  0.00  0.00    -0.232 NA
BRANCH  18  29
ATOM     29  C   LIG    1        3.557  -2.088  -1.657  0.00  0.00    +0.074 C 
BRANCH  29  31
ATOM     30  C   LIG    1        3.154  -4.437  -0.845  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1        2.992  -2.957  -0.536  0.00  0.00    +0.004 C 
ENDBRANCH  29  31
ENDBRANCH  18  29
ENDBRANCH  17  19
ENDBRANCH   1  17
TORSDOF 7