REMARK  Name = BDB012529
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.010  -0.820  -0.579  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1        0.172   0.423  -0.460  0.00  0.00    +0.159 C 
ATOM      3  C   LIG    1       -1.164  -0.192  -0.293  0.00  0.00    +0.057 A 
ATOM      4  C   LIG    1       -1.131  -1.549  -0.260  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1       -2.435  -2.006  -0.073  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1       -3.265  -0.879   0.007  0.00  0.00    +0.068 A 
ATOM      7  N   LIG    1       -2.444   0.242  -0.158  0.00  0.00    -0.343 N 
ATOM      8  C   LIG    1       -2.871   1.623  -0.214  0.00  0.00    +0.149 C 
ATOM      9  C   LIG    1        0.222  -2.002  -0.426  0.00  0.00    +0.254 C 
ATOM     10  O   LIG    1        0.551  -3.176  -0.448  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  18
ATOM     11  C   LIG    1        5.064   1.786  -1.836  0.00  0.00    +0.049 C 
ATOM     12  C   LIG    1        4.361   0.519  -1.467  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        5.201  -0.716  -1.393  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        6.408  -0.652  -1.613  0.00  0.00    -0.267 OA
ATOM     15  N   LIG    1        4.518  -1.884  -1.077  0.00  0.00    -0.316 N 
ATOM     16  C   LIG    1        5.255  -3.136  -0.987  0.00  0.00    +0.152 C 
ATOM     17  C   LIG    1        3.156  -1.908  -0.815  0.00  0.00    +0.112 A 
ATOM     18  C   LIG    1        2.381  -0.807  -0.856  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        3.044   0.441  -1.214  0.00  0.00    +0.033 A 
ENDBRANCH   1  18
BRANCH   2  20
ATOM     20  C   LIG    1        0.549   1.311   0.718  0.00  0.00    -0.021 A 
ATOM     21  C   LIG    1        0.801   0.779   1.995  0.00  0.00    +0.007 A 
ATOM     22  C   LIG    1        1.134   1.614   3.064  0.00  0.00    +0.020 A 
ATOM     23  C   LIG    1        1.215   2.989   2.869  0.00  0.00    +0.041 A 
ATOM     24 CL   LIG    1        1.625   4.019   4.185  0.00  0.00    -0.084 Cl
ATOM     25  C   LIG    1        0.962   3.538   1.615  0.00  0.00    +0.020 A 
ATOM     26  C   LIG    1        0.628   2.704   0.545  0.00  0.00    +0.007 A 
ENDBRANCH   2  20
BRANCH   6  27
ATOM     27  C   LIG    1       -4.717  -0.832   0.226  0.00  0.00    +0.087 A 
ATOM     28  N   LIG    1       -5.179   0.278   0.848  0.00  0.00    -0.254 NA
ATOM     29  C   LIG    1       -6.506   0.342   1.094  0.00  0.00    +0.111 A 
ATOM     30  C   LIG    1       -7.406  -0.650   0.743  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -6.915  -1.780   0.102  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1       -5.550  -1.877  -0.160  0.00  0.00    +0.030 A 
ENDBRANCH   6  27
TORSDOF 3