REMARK  Name = BDB047081
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.315   0.202  -1.139  0.00  0.00    -0.182 N 
ATOM      2  C   LIG    1        0.958  -0.373  -1.204  0.00  0.00    +0.220 A 
ATOM      3  C   LIG    1        1.629   0.310  -2.200  0.00  0.00    +0.088 A 
ATOM      4  C   LIG    1        0.714   1.248  -2.692  0.00  0.00    +0.138 A 
ATOM      5  N   LIG    1       -0.462   1.191  -2.074  0.00  0.00    -0.170 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1       -3.639   0.254   0.511  0.00  0.00    +0.064 A 
ATOM      7  C   LIG    1       -2.591   0.572  -0.359  0.00  0.00    +0.063 A 
ATOM      8  C   LIG    1       -1.391  -0.126  -0.246  0.00  0.00    +0.158 A 
ATOM      9  N   LIG    1       -1.213  -1.101   0.685  0.00  0.00    -0.236 NA
ATOM     10  C   LIG    1       -2.240  -1.387   1.511  0.00  0.00    +0.114 A 
ATOM     11  C   LIG    1       -3.461  -0.746   1.466  0.00  0.00    +0.035 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -4.915   1.006   0.378  0.00  0.00    +0.339 C 
ATOM     13  O   LIG    1       -5.101   1.881  -0.452  0.00  0.00    -0.245 OA
BRANCH  12  15
ATOM     14  C   LIG    1       -7.072   1.260   1.234  0.00  0.00    +0.280 C 
ATOM     15  O   LIG    1       -5.816   0.581   1.299  0.00  0.00    -0.464 OA
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  O   LIG    1        1.313  -1.373  -0.387  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1        2.642  -1.885  -0.498  0.00  0.00    +0.266 C 
BRANCH  17  18
ATOM     18  C   LIG    1        3.665  -1.027   0.214  0.00  0.00    -0.010 A 
ATOM     19  C   LIG    1        3.358  -0.403   1.434  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1        4.314   0.368   2.099  0.00  0.00    +0.020 A 
ATOM     21  C   LIG    1        5.588   0.509   1.554  0.00  0.00    +0.041 A 
ATOM     22 CL   LIG    1        6.769   1.457   2.372  0.00  0.00    -0.084 Cl
ATOM     23  C   LIG    1        5.915  -0.116   0.352  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        4.957  -0.886  -0.313  0.00  0.00    +0.008 A 
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   2  16
TORSDOF 6