REMARK  Name = BDB047129
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -4.175  -2.538  -0.350  0.00  0.00    -0.287 OA
ATOM      2  C   LIG    1       -3.466  -1.571  -0.101  0.00  0.00    +0.195 A 
ATOM      3  C   LIG    1       -1.998  -1.671  -0.228  0.00  0.00    +0.035 A 
ATOM      4  C   LIG    1       -1.425  -2.885  -0.675  0.00  0.00    +0.013 A 
ATOM      5  C   LIG    1       -0.042  -3.010  -0.808  0.00  0.00    +0.016 A 
ATOM      6  C   LIG    1        0.722  -1.897  -0.511  0.00  0.00    +0.067 A 
ATOM      7  C   LIG    1        0.183  -0.689  -0.085  0.00  0.00    +0.080 A 
ATOM      8  N   LIG    1        1.173   0.307   0.063  0.00  0.00    -0.289 N 
ATOM      9  H   LIG    1        1.065   0.788   0.962  0.00  0.00    +0.187 HD
ATOM     10  N   LIG    1        2.396  -0.404  -0.105  0.00  0.00    -0.219 N 
ATOM     11  C   LIG    1        2.174  -1.723  -0.508  0.00  0.00    +0.279 A 
ATOM     12  O   LIG    1        2.940  -2.622  -0.803  0.00  0.00    -0.265 OA
ATOM     13  C   LIG    1       -1.191  -0.571   0.087  0.00  0.00    +0.058 A 
ATOM     14  C   LIG    1       -1.788   0.662   0.632  0.00  0.00    +0.197 A 
ATOM     15  O   LIG    1       -1.076   1.552   1.083  0.00  0.00    -0.287 OA
ATOM     16  C   LIG    1       -3.258   0.790   0.672  0.00  0.00    +0.033 A 
ATOM     17  C   LIG    1       -3.839   1.997   1.080  0.00  0.00    +0.012 A 
ATOM     18  C   LIG    1       -5.229   2.121   1.130  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -6.039   1.042   0.777  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -5.462  -0.163   0.374  0.00  0.00    +0.012 A 
ATOM     21  C   LIG    1       -4.068  -0.289   0.320  0.00  0.00    +0.033 A 
ENDROOT
BRANCH  10  22
ATOM     22  C   LIG    1        3.625   0.287   0.015  0.00  0.00    +0.067 A 
ATOM     23  C   LIG    1        3.651   1.670   0.267  0.00  0.00    +0.029 A 
ATOM     24  C   LIG    1        4.864   2.359   0.395  0.00  0.00    +0.022 A 
ATOM     25  C   LIG    1        6.066   1.672   0.272  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1        7.556   2.516   0.429  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1        6.065   0.304   0.020  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1        4.851  -0.382  -0.108  0.00  0.00    +0.029 A 
ENDBRANCH  10  22
TORSDOF 1