REMARK  Name = BDB004045
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.443   0.039  -0.743  0.00  0.00    +0.131 A 
ATOM      2  N   LIG    1       -0.343  -0.514  -0.192  0.00  0.00    -0.199 NA
ATOM      3  C   LIG    1        0.865  -0.001  -0.480  0.00  0.00    +0.221 A 
ATOM      4  N   LIG    1        1.045   1.039  -1.301  0.00  0.00    -0.223 NA
ATOM      5  C   LIG    1       -0.053   1.566  -1.860  0.00  0.00    +0.118 A 
ATOM      6  C   LIG    1       -1.321   1.104  -1.617  0.00  0.00    +0.064 A 
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1        1.931  -0.638   0.150  0.00  0.00    -0.284 N 
ATOM      8  H   LIG    1        1.568  -1.399   0.705  0.00  0.00    +0.155 HD
BRANCH   7   9
ATOM      9  C   LIG    1        3.318  -0.461   0.139  0.00  0.00    +0.034 A 
ATOM     10  C   LIG    1        3.973   0.531  -0.597  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.368   0.661  -0.563  0.00  0.00    +0.017 A 
ATOM     12  C   LIG    1        6.139  -0.204   0.216  0.00  0.00    +0.059 A 
ATOM     13  C   LIG    1        5.503  -1.200   0.961  0.00  0.00    +0.017 A 
ATOM     14  C   LIG    1        4.109  -1.322   0.919  0.00  0.00    +0.024 A 
BRANCH  12  15
ATOM     15  C   LIG    1        7.611  -0.029   0.222  0.00  0.00    +0.337 C 
ATOM     16  O   LIG    1        8.234   0.813  -0.396  0.00  0.00    -0.245 OA
BRANCH  15  17
ATOM     17  O   LIG    1        8.239  -0.923   1.007  0.00  0.00    -0.477 OA
ATOM     18  H   LIG    1        9.186  -0.689   0.912  0.00  0.00    +0.295 HD
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   7   9
ENDBRANCH   3   7
BRANCH   1  19
ATOM     19  N   LIG    1       -2.722  -0.498  -0.459  0.00  0.00    -0.284 N 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.962   0.180  -0.573  0.00  0.00    +0.054 A 
ATOM     21  C   LIG    1       -5.030  -0.322  -1.343  0.00  0.00    +0.062 A 
ATOM     22 CL   LIG    1       -4.879  -1.776  -2.270  0.00  0.00    -0.082 Cl
ATOM     23  C   LIG    1       -6.244   0.370  -1.421  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1       -6.411   1.573  -0.738  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -5.365   2.090   0.021  0.00  0.00    +0.002 A 
ATOM     26  C   LIG    1       -4.152   1.401   0.101  0.00  0.00    +0.025 A 
ENDBRANCH  19  20
BRANCH  19  28
ATOM     27  C   LIG    1       -2.630  -1.248   1.921  0.00  0.00    +0.025 C 
ATOM     28  C   LIG    1       -2.752  -1.656   0.456  0.00  0.00    +0.109 C 
ENDBRANCH  19  28
ENDBRANCH   1  19
TORSDOF 7