REMARK  Name = BDB063698
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.340   0.999  -1.742  0.00  0.00    -0.295 N 
ATOM      2  H   LIG    1        1.193   1.853  -1.219  0.00  0.00    +0.150 HD
ATOM      3  C   LIG    1        0.245   0.322  -2.245  0.00  0.00    +0.280 C 
ATOM      4  O   LIG    1        0.387  -0.735  -2.856  0.00  0.00    -0.267 OA
ENDROOT
BRANCH   1  12
ATOM      5  C   LIG    1        4.399   1.089   1.665  0.00  0.00    -0.010 C 
ATOM      6  C   LIG    1        3.205   1.945   1.351  0.00  0.00    +0.108 C 
ATOM      7  S   LIG    1        3.356   2.732  -0.271  0.00  0.00    -0.131 S 
ATOM      8  C   LIG    1        3.875   1.278  -1.258  0.00  0.00    +0.169 C 
ATOM      9  N   LIG    1        4.321   0.092  -0.503  0.00  0.00    -0.249 N 
ATOM     10  C   LIG    1        3.104  -0.539  -0.643  0.00  0.00    +0.244 C 
ATOM     11  O   LIG    1        2.569  -1.405   0.011  0.00  0.00    -0.273 OA
ATOM     12  CA  LIG    1        2.706   0.409  -1.806  0.00  0.00    +0.191 C 
ATOM     13  CA  LIG    1        4.909   0.250   0.736  0.00  0.00    +0.126 C 
BRANCH   5  15
ATOM     14  C   LIG    1        4.844   0.222   3.927  0.00  0.00    +0.009 C 
ATOM     15  C   LIG    1        4.877   1.218   3.032  0.00  0.00    -0.001 C 
ENDBRANCH   5  15
BRANCH  13  16
ATOM     16  C   LIG    1        6.096  -0.622   0.963  0.00  0.00    +0.352 C 
ATOM     17  O   LIG    1        6.240  -1.756   0.538  0.00  0.00    -0.244 OA
BRANCH  16  18
ATOM     18  OXT LIG    1        7.102   0.005   1.598  0.00  0.00    -0.476 OA
ATOM     19  HXT LIG    1        7.803  -0.677   1.643  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  13  16
ENDBRANCH   1  12
BRANCH   3  20
ATOM     20  C   LIG    1       -1.040   0.953  -2.006  0.00  0.00    +0.190 A 
ATOM     21  O   LIG    1       -2.158   0.309  -2.469  0.00  0.00    -0.452 OA
ATOM     22  C   LIG    1       -3.244   1.052  -2.123  0.00  0.00    +0.143 A 
ATOM     23  C   LIG    1       -2.842   2.185  -1.451  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1       -1.429   2.123  -1.375  0.00  0.00    +0.055 A 
BRANCH  22  25
ATOM     25  C   LIG    1       -4.568   0.508  -2.518  0.00  0.00    +0.303 C 
BRANCH  25  26
ATOM     26  O   LIG    1       -5.403   0.446  -1.359  0.00  0.00    -0.483 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -5.380  -0.676  -0.573  0.00  0.00    +0.139 A 
ATOM     28  C   LIG    1       -6.370  -0.766   0.421  0.00  0.00    +0.084 A 
ATOM     29 CL   LIG    1       -7.563   0.472   0.616  0.00  0.00    -0.080 Cl
ATOM     30  C   LIG    1       -6.427  -1.865   1.284  0.00  0.00    +0.042 A 
ATOM     31  C   LIG    1       -5.485  -2.889   1.170  0.00  0.00    +0.053 A 
ATOM     32  C   LIG    1       -4.490  -2.804   0.192  0.00  0.00    +0.022 A 
ATOM     33  C   LIG    1       -4.437  -1.704  -0.673  0.00  0.00    +0.048 A 
BRANCH  31  34
ATOM     34  C   LIG    1       -5.537  -4.016   2.053  0.00  0.00    +0.099 C 
ATOM     35  N   LIG    1       -5.584  -4.927   2.771  0.00  0.00    -0.191 NA
ENDBRANCH  31  34
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH  22  25
ENDBRANCH   3  20
TORSDOF 9