REMARK  Name = BDB040555
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.487   2.124   0.413  0.00  0.00    +0.225 C 
ATOM      2  N   LIG    1       -0.452   0.875   0.997  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -1.009   0.127   0.595  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        0.156   3.072   0.859  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1       -1.357   2.231  -0.859  0.00  0.00    +0.085 C 
ATOM      6  C   LIG    1       -1.346   3.687  -1.373  0.00  0.00    +0.027 C 
ATOM      7  C   LIG    1       -0.706   1.365  -1.963  0.00  0.00    +0.027 C 
BRANCH   5  11
ATOM      8  C   LIG    1       -5.220   0.665   0.106  0.00  0.00    +0.094 A 
ATOM      9  N   LIG    1       -4.233  -0.117  -0.378  0.00  0.00    -0.151 NA
ATOM     10  N   LIG    1       -3.008   0.421  -0.690  0.00  0.00    -0.153 NA
ATOM     11  C   LIG    1       -2.768   1.745  -0.539  0.00  0.00    +0.078 A 
ATOM     12  C   LIG    1       -3.761   2.570  -0.027  0.00  0.00    +0.028 A 
ATOM     13  C   LIG    1       -5.004   2.025   0.289  0.00  0.00    +0.030 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -7.554   0.323  -0.727  0.00  0.00    +0.048 C 
ATOM     15  C   LIG    1       -6.571   0.032   0.410  0.00  0.00    +0.104 C 
ATOM     16  C   LIG    1       -6.475  -1.483   0.639  0.00  0.00    +0.048 C 
BRANCH  15  17
ATOM     17  O   LIG    1       -7.118   0.605   1.610  0.00  0.00    -0.383 OA
ATOM     18  H   LIG    1       -6.523   0.356   2.339  0.00  0.00    +0.211 HD
ENDBRANCH  15  17
ENDBRANCH   8  15
ENDBRANCH   5  11
ENDBRANCH   1   5
BRANCH   2  19
ATOM     19  C   LIG    1        0.389   0.569   2.129  0.00  0.00    +0.139 C 
BRANCH  19  20
ATOM     20  C   LIG    1        1.642  -0.132   1.676  0.00  0.00    -0.028 A 
ATOM     21  C   LIG    1        2.734   0.602   1.206  0.00  0.00    +0.025 A 
ATOM     22  C   LIG    1        3.896  -0.040   0.756  0.00  0.00    +0.047 A 
ATOM     23 CL   LIG    1        5.148   0.999   0.163  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1        4.008  -1.448   0.767  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        2.883  -2.173   1.217  0.00  0.00    +0.047 A 
ATOM     26 CL   LIG    1        2.830  -3.905   1.221  0.00  0.00    -0.083 Cl
ATOM     27  C   LIG    1        1.723  -1.525   1.664  0.00  0.00    +0.025 A 
BRANCH  24  28
ATOM     28  C   LIG    1        5.266  -2.176   0.298  0.00  0.00    +0.108 C 
ATOM     29  C   LIG    1        6.547  -1.684   0.968  0.00  0.00    +0.227 C 
ATOM     30  O   LIG    1        6.604  -1.355   2.151  0.00  0.00    -0.275 OA
ATOM     31  N   LIG    1        7.687  -1.708   0.200  0.00  0.00    -0.256 N 
ATOM     32  H   LIG    1        8.531  -1.395   0.660  0.00  0.00    +0.157 HD
ATOM     33  C   LIG    1        7.867  -2.329  -1.009  0.00  0.00    +0.219 C 
ATOM     34  O   LIG    1        8.987  -2.461  -1.495  0.00  0.00    -0.275 OA
ATOM     35  C   LIG    1        6.637  -2.919  -1.654  0.00  0.00    +0.097 C 
ATOM     36  C   LIG    1        5.382  -2.173  -1.231  0.00  0.00    +0.027 C 
ENDBRANCH  24  28
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 7