REMARK  Name = BDB044999
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        3.324  -2.777   0.759  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        2.098  -2.818   0.688  0.00  0.00    +0.262 A 
ATOM      3  C   LIG    1        1.248  -1.686   0.123  0.00  0.00    +0.103 A 
ATOM      4  C   LIG    1       -0.106  -1.840   0.006  0.00  0.00    +0.053 A 
ATOM      5  C   LIG    1       -0.702  -3.091   0.416  0.00  0.00    +0.027 A 
ATOM      6  C   LIG    1        0.105  -4.058   0.942  0.00  0.00    +0.089 A 
ATOM      7  S   LIG    1       -0.680  -5.469   1.399  0.00  0.00    -0.079 S 
ATOM      8  C   LIG    1       -2.189  -4.816   0.890  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -2.057  -3.534   0.383  0.00  0.00    +0.019 A 
ATOM     10  N   LIG    1        1.450  -3.958   1.105  0.00  0.00    -0.316 N 
ATOM     11  H   LIG    1        1.999  -4.719   1.477  0.00  0.00    +0.169 HD
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        1.918  -0.492  -0.284  0.00  0.00    +0.146 A 
ATOM     13  N   LIG    1        1.463   0.192  -1.392  0.00  0.00    -0.338 N 
ATOM     14  H   LIG    1        0.629  -0.052  -1.906  0.00  0.00    +0.167 HD
ATOM     15  C   LIG    1        2.251   1.293  -1.596  0.00  0.00    +0.066 A 
ATOM     16  C   LIG    1        3.187   1.227  -0.573  0.00  0.00    +0.089 A 
ATOM     17  C   LIG    1        4.170   2.223  -0.479  0.00  0.00    +0.030 A 
ATOM     18  C   LIG    1        4.170   3.257  -1.424  0.00  0.00    +0.002 A 
ATOM     19  C   LIG    1        3.211   3.299  -2.439  0.00  0.00    +0.002 A 
ATOM     20  C   LIG    1        2.223   2.313  -2.549  0.00  0.00    +0.028 A 
ATOM     21  N   LIG    1        2.966   0.131   0.223  0.00  0.00    -0.227 NA
ENDBRANCH   3  12
BRANCH   4  22
ATOM     22  N   LIG    1       -0.968  -0.853  -0.529  0.00  0.00    -0.339 N 
ATOM     23  H   LIG    1       -1.656  -1.339  -1.110  0.00  0.00    +0.146 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -1.738   0.029   0.389  0.00  0.00    +0.084 C 
ATOM     25  C   LIG    1       -0.848   0.964   1.242  0.00  0.00    +0.103 C 
ATOM     26  N   LIG    1       -1.630   1.893   2.075  0.00  0.00    -0.314 NA
ATOM     27  H   LIG    1       -2.182   1.362   2.748  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1       -2.511   2.720   1.252  0.00  0.00    +0.081 C 
ATOM     29  C   LIG    1       -3.466   1.870   0.416  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -2.708   0.872  -0.454  0.00  0.00    +0.025 C 
ENDBRANCH  22  24
ENDBRANCH   4  22
TORSDOF 3