REMARK  Name = BDB006591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.105   2.386  -0.181  0.00  0.00    +0.065 C 
ATOM      2  C   LIG    1       -3.148   1.911  -1.202  0.00  0.00    +0.039 A 
ATOM      3  C   LIG    1       -1.895   1.361  -1.124  0.00  0.00    +0.030 A 
ATOM      4  C   LIG    1       -0.828   0.956  -0.185  0.00  0.00    +0.146 C 
ATOM      5  N   LIG    1        0.244   0.474  -1.113  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1       -0.172   0.551  -2.481  0.00  0.00    +0.272 C 
ATOM      7  O   LIG    1        0.434   0.235  -3.494  0.00  0.00    -0.268 OA
ATOM      8  C   LIG    1       -1.503   1.117  -2.433  0.00  0.00    +0.153 A 
ATOM      9  N   LIG    1       -2.422   1.461  -3.331  0.00  0.00    -0.169 NA
ATOM     10  N   LIG    1       -3.426   1.936  -2.555  0.00  0.00    -0.281 N 
ATOM     11  H   LIG    1       -4.270   2.264  -3.015  0.00  0.00    +0.189 HD
ENDROOT
BRANCH   5  12
ATOM     12  C   LIG    1        1.504   0.052  -0.677  0.00  0.00    +0.054 A 
ATOM     13  C   LIG    1        2.450  -0.439  -1.500  0.00  0.00    +0.112 A 
ATOM     14  N   LIG    1        3.694  -0.861  -1.054  0.00  0.00    -0.316 N 
ATOM     15  C   LIG    1        4.635  -1.380  -2.037  0.00  0.00    +0.152 C 
ATOM     16  C   LIG    1        4.067  -0.817   0.284  0.00  0.00    +0.254 A 
ATOM     17  O   LIG    1        5.155  -1.188   0.717  0.00  0.00    -0.267 OA
ATOM     18  C   LIG    1        3.039  -0.267   1.220  0.00  0.00    +0.016 A 
ATOM     19  C   LIG    1        3.417  -0.199   2.665  0.00  0.00    +0.049 C 
ATOM     20  C   LIG    1        1.850   0.134   0.737  0.00  0.00    +0.033 A 
ENDBRANCH   5  12
BRANCH   4  21
ATOM     21  C   LIG    1       -1.450  -0.109   0.701  0.00  0.00    -0.022 A 
ATOM     22  C   LIG    1       -1.603  -1.444   0.284  0.00  0.00    +0.007 A 
ATOM     23  C   LIG    1       -2.185  -2.395   1.128  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1       -2.624  -2.021   2.395  0.00  0.00    +0.041 A 
ATOM     25 CL   LIG    1       -3.342  -3.190   3.432  0.00  0.00    -0.084 Cl
ATOM     26  C   LIG    1       -2.487  -0.705   2.827  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -1.905   0.246   1.985  0.00  0.00    +0.007 A 
ENDBRANCH   4  21
TORSDOF 2