REMARK  Name = BDB045969
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -4.157  -0.427  -2.094  0.00  0.00    +0.049 A 
ATOM      2  C   LIG    1       -3.124  -0.072  -1.234  0.00  0.00    +0.054 A 
ATOM      3  C   LIG    1       -2.516  -0.750  -0.073  0.00  0.00    +0.248 C 
ATOM      4  N   LIG    1       -1.530   0.084   0.443  0.00  0.00    -0.290 N 
ATOM      5  C   LIG    1       -1.355   1.276  -0.359  0.00  0.00    +0.144 C 
ATOM      6  O   LIG    1       -2.821  -1.850   0.349  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1       -2.422   1.135  -1.393  0.00  0.00    -0.017 A 
ATOM      8  C   LIG    1       -2.724   2.025  -2.412  0.00  0.00    +0.006 A 
ATOM      9  C   LIG    1       -3.752   1.691  -3.287  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -4.455   0.484  -3.131  0.00  0.00    +0.014 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -0.657  -0.319   1.554  0.00  0.00    +0.079 C 
ATOM     12  C   LIG    1        0.468  -1.257   1.104  0.00  0.00    +0.038 C 
ATOM     13  C   LIG    1        1.686  -0.515   0.560  0.00  0.00    +0.086 C 
ATOM     14  N   LIG    1        2.181   0.473   1.529  0.00  0.00    -0.298 NA
ATOM     15  C   LIG    1        1.153   1.474   1.835  0.00  0.00    +0.086 C 
ATOM     16  C   LIG    1       -0.113   0.834   2.403  0.00  0.00    +0.038 C 
BRANCH  14  17
ATOM     17  C   LIG    1        3.413   1.136   1.060  0.00  0.00    +0.126 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.603   0.215   1.035  0.00  0.00    +0.004 A 
ATOM     19  S   LIG    1        5.357  -0.269   2.499  0.00  0.00    -0.100 S 
ATOM     20  C   LIG    1        6.518  -1.207   1.666  0.00  0.00    +0.045 A 
ATOM     21  C   LIG    1        6.348  -1.150   0.301  0.00  0.00    +0.008 A 
ATOM     22  C   LIG    1        5.245  -0.325  -0.064  0.00  0.00    +0.012 A 
ENDBRANCH  17  18
ENDBRANCH  14  17
ENDBRANCH   4  11
BRANCH   1  26
ATOM     23  N   LIG    1       -4.918  -2.506  -0.992  0.00  0.00    -0.325 N 
ATOM     24  H   LIG    1       -4.189  -2.454  -0.281  0.00  0.00    +0.145 HD
ATOM     25  H   LIG    1       -5.436  -3.372  -1.047  0.00  0.00    +0.145 HD
ATOM     26  C   LIG    1       -4.995  -1.660  -2.053  0.00  0.00    +0.242 C 
ATOM     27  O   LIG    1       -5.772  -1.918  -2.969  0.00  0.00    -0.270 OA
ENDBRANCH   1  26
TORSDOF 4