REMARK  Name = BDB003891
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.143   0.175   0.600  0.00  0.00    -0.309 N 
ATOM      2  C   LIG    1        2.376  -0.592   0.707  0.00  0.00    +0.123 C 
ATOM      3  C   LIG    1        3.462   0.476   0.954  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1        4.598  -0.138   1.766  0.00  0.00    +0.227 C 
ATOM      5  O   LIG    1        4.915   0.250   2.888  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1        5.223  -1.223   1.210  0.00  0.00    -0.256 N 
ATOM      7  H   LIG    1        5.637  -1.780   1.952  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1        6.264  -1.047   0.342  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1        7.298  -1.696   0.511  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1        6.179   0.013  -0.729  0.00  0.00    +0.096 C 
ATOM     11  C   LIG    1        4.785   0.267  -1.275  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1        3.951   1.147  -0.345  0.00  0.00    +0.018 C 
ATOM     13  C   LIG    1        2.668   1.497   1.802  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1        1.257   1.487   1.210  0.00  0.00    +0.108 C 
ENDROOT
BRANCH   1  17
ATOM     15  C   LIG    1       -2.345  -1.080  -0.154  0.00  0.00    +0.117 A 
ATOM     16  S   LIG    1       -1.552   0.374   0.269  0.00  0.00    -0.046 S 
ATOM     17  C   LIG    1       -0.029  -0.445   0.314  0.00  0.00    +0.161 A 
ATOM     18  N   LIG    1       -0.105  -1.725   0.018  0.00  0.00    -0.232 NA
ATOM     19  C   LIG    1       -1.410  -2.089  -0.243  0.00  0.00    +0.135 A 
BRANCH  15  20
ATOM     20  C   LIG    1       -3.766  -1.194  -0.378  0.00  0.00    +0.348 C 
ATOM     21  O   LIG    1       -4.330  -2.236  -0.685  0.00  0.00    -0.244 OA
BRANCH  20  22
ATOM     22  O   LIG    1       -4.390   0.003  -0.202  0.00  0.00    -0.455 OA
BRANCH  22  24
ATOM     23  C   LIG    1       -6.587  -0.716   0.646  0.00  0.00    +0.055 C 
ATOM     24  C   LIG    1       -5.824   0.136  -0.373  0.00  0.00    +0.106 C 
ATOM     25  C   LIG    1       -6.244  -0.177  -1.813  0.00  0.00    +0.055 C 
ATOM     26  C   LIG    1       -6.113   1.617  -0.089  0.00  0.00    +0.055 C 
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  15  20
ENDBRANCH   1  17
TORSDOF 4