REMARK  Name = BDB047954
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.115   0.315   0.168  0.00  0.00    -0.082 NA
ATOM      2  C   LIG    1       -0.565   1.332  -0.253  0.00  0.00    +0.138 C 
ATOM      3  C   LIG    1       -0.208   2.514  -1.023  0.00  0.00    +0.031 A 
ATOM      4  C   LIG    1       -1.398   3.238  -1.103  0.00  0.00    +0.074 A 
ATOM      5  C   LIG    1       -1.431   4.447  -1.774  0.00  0.00    +0.028 A 
ATOM      6  C   LIG    1       -0.253   4.919  -2.361  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        0.939   4.180  -2.271  0.00  0.00    +0.001 A 
ATOM      8  N   LIG    1       -2.493   2.628  -0.466  0.00  0.00    -0.244 NA
ATOM      9  C   LIG    1        0.971   2.958  -1.593  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1       -2.042   1.508   0.039  0.00  0.00    +0.106 C 
ENDROOT
BRANCH  10  11
ATOM     11  C   LIG    1       -2.907   0.599   0.755  0.00  0.00    +0.071 A 
ATOM     12  C   LIG    1       -2.970  -0.833   0.656  0.00  0.00    +0.014 A 
ATOM     13  C   LIG    1       -3.962  -1.269   1.536  0.00  0.00    +0.064 A 
ATOM     14  C   LIG    1       -4.291  -2.622   1.692  0.00  0.00    +0.042 A 
ATOM     15  C   LIG    1       -3.602  -3.564   0.927  0.00  0.00    +0.017 A 
ATOM     16  C   LIG    1       -2.617  -3.161   0.031  0.00  0.00    +0.002 A 
ATOM     17 BR   LIG    1       -5.635  -3.178   2.898  0.00  0.00    -0.048 Br
ATOM     18  N   LIG    1       -4.481  -0.150   2.143  0.00  0.00    -0.324 N 
ATOM     19  H   LIG    1       -5.214  -0.182   2.836  0.00  0.00    +0.169 HD
ATOM     20  C   LIG    1       -2.297  -1.806  -0.116  0.00  0.00    +0.011 A 
ATOM     21  C   LIG    1       -3.860   0.981   1.686  0.00  0.00    +0.201 A 
BRANCH  21  22
ATOM     22  O   LIG    1       -4.176   2.186   2.147  0.00  0.00    -0.493 OA
ATOM     23  H   LIG    1       -4.940   2.134   2.743  0.00  0.00    +0.294 HD
ENDBRANCH  21  22
ENDBRANCH  10  11
BRANCH   1  24
ATOM     24  O   LIG    1        1.457   0.376  -0.223  0.00  0.00    -0.392 OA
BRANCH  24  25
ATOM     25  C   LIG    1        2.143  -0.750   0.338  0.00  0.00    +0.278 C 
BRANCH  25  26
ATOM     26  C   LIG    1        3.598  -0.716  -0.148  0.00  0.00    +0.127 C 
BRANCH  26  28
ATOM     27  C   LIG    1        4.082  -3.099   0.007  0.00  0.00    +0.104 C 
ATOM     28  N   LIG    1        4.469  -1.754   0.438  0.00  0.00    -0.305 NA
ATOM     29  C   LIG    1        5.865  -1.499   0.072  0.00  0.00    +0.104 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH   1  24
TORSDOF 6