REMARK  Name = BDB012589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.842   0.951   4.668  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        1.851   1.053   3.189  0.00  0.00    -0.020 A 
ATOM      3  C   LIG    1        0.887   0.551   2.300  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1       -0.347  -0.186   2.266  0.00  0.00    +0.254 C 
ATOM      5  N   LIG    1       -0.676  -0.332   0.882  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1        0.327   0.364  -0.002  0.00  0.00    +0.159 C 
ATOM      7  O   LIG    1       -0.930  -0.600   3.255  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1        1.265   0.859   1.029  0.00  0.00    +0.057 A 
ATOM      9  N   LIG    1        2.449   1.515   1.053  0.00  0.00    -0.347 N 
ATOM     10  C   LIG    1        2.814   1.653   2.381  0.00  0.00    +0.090 A 
ENDROOT
BRANCH   5  11
ATOM     11  C   LIG    1       -1.752  -1.077   0.396  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -2.726  -1.573   1.187  0.00  0.00    +0.118 A 
ATOM     13  N   LIG    1       -3.778  -2.298   0.637  0.00  0.00    -0.285 N 
ATOM     14  C   LIG    1       -3.906  -2.560  -0.713  0.00  0.00    +0.164 A 
ATOM     15  N   LIG    1       -4.999  -3.260  -0.925  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1       -5.608  -3.468   0.290  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1       -2.894  -2.068  -1.595  0.00  0.00    -0.004 A 
ATOM     18  C   LIG    1       -2.936  -2.315  -3.081  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -4.875  -2.893   1.222  0.00  0.00    +0.135 A 
ATOM     20  C   LIG    1       -5.157  -2.870   2.675  0.00  0.00    +0.088 C 
ATOM     21  C   LIG    1       -1.872  -1.367  -1.044  0.00  0.00    +0.032 A 
ENDBRANCH   5  11
BRANCH   6  22
ATOM     22  C   LIG    1       -0.270   1.483  -0.841  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1        0.102   1.610  -2.192  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.425   2.632  -2.984  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -1.324   3.542  -2.433  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -1.969   4.803  -3.409  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -1.698   3.440  -1.096  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -1.172   2.417  -0.302  0.00  0.00    +0.007 A 
ENDBRANCH   6  22
BRANCH   9  29
ATOM     29  C   LIG    1        3.193   2.046  -0.070  0.00  0.00    +0.137 C 
BRANCH  29  30
ATOM     30  C   LIG    1        4.226   1.083  -0.675  0.00  0.00    +0.105 C 
BRANCH  30  31
ATOM     31  N   LIG    1        3.606  -0.046  -1.405  0.00  0.00    -0.307 NA
ATOM     32  C   LIG    1        4.257  -0.250  -2.702  0.00  0.00    +0.104 C 
ATOM     33  C   LIG    1        3.703  -1.284  -0.619  0.00  0.00    +0.104 C 
ENDBRANCH  30  31
ENDBRANCH  29  30
ENDBRANCH   9  29
TORSDOF 5