REMARK  Name = BDB054654
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.980   0.229   0.103  0.00  0.00    +0.105 A 
ATOM      2  C   LIG    1        0.438   0.345   0.215  0.00  0.00    +0.083 A 
ATOM      3  C   LIG    1        0.660   1.707   0.335  0.00  0.00    +0.128 A 
ATOM      4  N   LIG    1       -0.565   2.331   0.304  0.00  0.00    -0.239 N 
ATOM      5  N   LIG    1       -1.565   1.436   0.158  0.00  0.00    -0.166 NA
ENDROOT
BRANCH   1   9
ATOM      6  C   LIG    1       -3.468  -3.224  -0.413  0.00  0.00    +0.120 A 
ATOM      7  C   LIG    1       -3.850  -2.198   0.449  0.00  0.00    +0.046 A 
ATOM      8  C   LIG    1       -3.029  -1.076   0.615  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.811  -0.965  -0.073  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -1.440  -1.993  -0.946  0.00  0.00    +0.013 A 
ATOM     11  C   LIG    1       -2.262  -3.113  -1.109  0.00  0.00    +0.046 A 
BRANCH   6  13
ATOM     12  C   LIG    1       -5.393  -4.540   0.042  0.00  0.00    +0.277 C 
ATOM     13  O   LIG    1       -4.172  -4.368  -0.667  0.00  0.00    -0.495 OA
ENDBRANCH   6  13
ENDBRANCH   1   9
BRANCH   4  14
ATOM     14  C   LIG    1       -0.843   3.724   0.405  0.00  0.00    +0.065 A 
ATOM     15  C   LIG    1        0.184   4.664   0.572  0.00  0.00    +0.028 A 
ATOM     16  C   LIG    1       -0.121   6.026   0.666  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -1.445   6.456   0.596  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -2.470   5.528   0.430  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1       -2.173   4.167   0.336  0.00  0.00    +0.028 A 
ENDBRANCH   4  14
BRANCH   2  20
ATOM     20  C   LIG    1        1.446  -0.710   0.258  0.00  0.00    +0.252 C 
ATOM     21  N   LIG    1        2.678  -0.314  -0.238  0.00  0.00    -0.281 N 
ATOM     22  H   LIG    1        2.722   0.611  -0.643  0.00  0.00    +0.155 HD
ATOM     23  O   LIG    1        1.179  -1.825   0.685  0.00  0.00    -0.270 OA
BRANCH  21  24
ATOM     24  C   LIG    1        3.863  -1.074  -0.311  0.00  0.00    +0.034 A 
ATOM     25  C   LIG    1        4.970  -0.469  -0.923  0.00  0.00    +0.025 A 
ATOM     26  C   LIG    1        6.186  -1.151  -1.036  0.00  0.00    +0.022 A 
ATOM     27  C   LIG    1        6.301  -2.444  -0.533  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1        7.795  -3.285  -0.669  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1        5.212  -3.055   0.079  0.00  0.00    +0.022 A 
ATOM     30  C   LIG    1        3.996  -2.371   0.191  0.00  0.00    +0.025 A 
ENDBRANCH  21  24
ENDBRANCH   2  20
TORSDOF 5