REMARK  Name = BDB040438
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.405  -0.900   1.606  0.00  0.00    +0.223 C 
ATOM      2  N   LIG    1        0.928   0.272   1.056  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1        1.102   0.467   0.079  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.196  -1.206   2.778  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   5
ATOM      5  C   LIG    1        2.193  -1.807   0.624  0.00  0.00    +0.066 C 
ATOM      6  C   LIG    1        2.740  -3.035   1.382  0.00  0.00    +0.025 C 
ATOM      7  C   LIG    1        1.169  -2.323  -0.412  0.00  0.00    +0.025 C 
BRANCH   5  13
ATOM      8  C   LIG    1        7.664   1.759  -1.245  0.00  0.00    +0.154 C 
ATOM      9  N   LIG    1        6.573   0.977  -1.747  0.00  0.00    -0.295 N 
ATOM     10  C   LIG    1        5.583   0.369  -0.965  0.00  0.00    +0.069 A 
ATOM     11  C   LIG    1        4.720  -0.304  -1.825  0.00  0.00    +0.067 A 
ATOM     12  C   LIG    1        3.626  -1.015  -1.378  0.00  0.00    +0.032 A 
ATOM     13  C   LIG    1        3.385  -1.044   0.009  0.00  0.00    -0.031 A 
ATOM     14  C   LIG    1        4.287  -0.355   0.877  0.00  0.00    +0.007 A 
ATOM     15  N   LIG    1        5.170  -0.117  -3.127  0.00  0.00    -0.306 N 
ATOM     16  H   LIG    1        4.767  -0.483  -3.974  0.00  0.00    +0.170 HD
ATOM     17  C   LIG    1        5.392   0.360   0.396  0.00  0.00    +0.028 A 
ATOM     18  C   LIG    1        6.328   0.678  -3.101  0.00  0.00    +0.327 A 
ATOM     19  O   LIG    1        6.972   1.025  -4.076  0.00  0.00    -0.247 OA
ENDBRANCH   5  13
ENDBRANCH   1   5
BRANCH   2  20
ATOM     20  C   LIG    1        0.071   1.174   1.788  0.00  0.00    +0.139 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.367   0.951   1.405  0.00  0.00    -0.028 A 
ATOM     22  C   LIG    1       -1.993   1.754   0.451  0.00  0.00    +0.025 A 
ATOM     23  C   LIG    1       -3.320   1.514   0.065  0.00  0.00    +0.047 A 
ATOM     24 CL   LIG    1       -3.973   2.620  -1.098  0.00  0.00    -0.083 Cl
ATOM     25  C   LIG    1       -4.064   0.445   0.611  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -3.420  -0.347   1.585  0.00  0.00    +0.047 A 
ATOM     27 CL   LIG    1       -4.212  -1.659   2.393  0.00  0.00    -0.083 Cl
ATOM     28  C   LIG    1       -2.095  -0.101   1.969  0.00  0.00    +0.025 A 
BRANCH  25  29
ATOM     29  C   LIG    1       -5.502   0.145   0.189  0.00  0.00    +0.108 C 
ATOM     30  C   LIG    1       -5.678  -0.001  -1.321  0.00  0.00    +0.227 C 
ATOM     31  O   LIG    1       -4.834  -0.517  -2.051  0.00  0.00    -0.275 OA
ATOM     32  N   LIG    1       -6.886   0.404  -1.836  0.00  0.00    -0.256 N 
ATOM     33  H   LIG    1       -6.998   0.290  -2.835  0.00  0.00    +0.157 HD
ATOM     34  C   LIG    1       -8.021   0.749  -1.148  0.00  0.00    +0.219 C 
ATOM     35  O   LIG    1       -9.087   0.925  -1.730  0.00  0.00    -0.275 OA
ATOM     36  C   LIG    1       -7.905   0.809   0.356  0.00  0.00    +0.097 C 
ATOM     37  C   LIG    1       -6.489   1.155   0.786  0.00  0.00    +0.027 C 
ENDBRANCH  25  29
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 5