REMARK  Name = BDB004038
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.146  -0.414   0.296  0.00  0.00    +0.221 A 
ATOM      2  N   LIG    1       -1.342  -0.071   0.805  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1       -2.452  -0.588   0.246  0.00  0.00    +0.128 A 
ATOM      4  C   LIG    1       -2.381  -1.485  -0.793  0.00  0.00    +0.063 A 
ATOM      5  C   LIG    1       -1.123  -1.789  -1.247  0.00  0.00    +0.118 A 
ATOM      6  N   LIG    1       -0.003  -1.264  -0.729  0.00  0.00    -0.223 NA
ENDROOT
BRANCH   1   7
ATOM      7  N   LIG    1        0.946   0.179   0.923  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1        0.611   0.782   1.659  0.00  0.00    +0.155 HD
BRANCH   7  12
ATOM      9  C   LIG    1        5.154   0.150   0.414  0.00  0.00    -0.037 A 
ATOM     10  C   LIG    1        4.340  -0.570  -0.465  0.00  0.00    +0.006 A 
ATOM     11  C   LIG    1        2.947  -0.572  -0.312  0.00  0.00    +0.023 A 
ATOM     12  C   LIG    1        2.328   0.150   0.712  0.00  0.00    +0.034 A 
ATOM     13  C   LIG    1        3.155   0.872   1.586  0.00  0.00    +0.023 A 
ATOM     14  C   LIG    1        4.547   0.878   1.442  0.00  0.00    +0.006 A 
BRANCH   9  15
ATOM     15  C   LIG    1        6.654   0.156   0.247  0.00  0.00    +0.155 C 
BRANCH  15  17
ATOM     16  O   LIG    1        6.590   2.356  -0.854  0.00  0.00    -0.251 OA
ATOM     17  C   LIG    1        7.186   1.353  -0.501  0.00  0.00    +0.309 C 
BRANCH  17  18
ATOM     18  O   LIG    1        8.507   1.234  -0.758  0.00  0.00    -0.480 OA
ATOM     19  H   LIG    1        8.724   2.065  -1.233  0.00  0.00    +0.295 HD
ENDBRANCH  17  18
ENDBRANCH  15  17
ENDBRANCH   9  15
ENDBRANCH   7  12
ENDBRANCH   1   7
BRANCH   3  20
ATOM     20  N   LIG    1       -3.654  -0.192   0.831  0.00  0.00    -0.298 N 
ATOM     21  H   LIG    1       -3.465   0.363   1.662  0.00  0.00    +0.154 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -4.976  -0.045   0.364  0.00  0.00    +0.051 A 
ATOM     23  C   LIG    1       -6.032   0.093   1.291  0.00  0.00    +0.062 A 
ATOM     24 CL   LIG    1       -5.714   0.156   2.993  0.00  0.00    -0.082 Cl
ATOM     25  C   LIG    1       -7.363   0.191   0.873  0.00  0.00    +0.022 A 
ATOM     26  C   LIG    1       -7.668   0.151  -0.485  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -6.643   0.018  -1.417  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -5.312  -0.082  -0.995  0.00  0.00    +0.025 A 
ENDBRANCH  20  22
ENDBRANCH   3  20
TORSDOF 7