REMARK  Name = BDB049389
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.537   0.282  -1.330  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -1.332   0.363  -0.330  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.440   0.198  -2.171  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -0.468   0.032  -3.388  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -3.883   0.275  -0.621  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -2.916   0.212  -1.655  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -3.359   0.088  -2.978  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -4.723   0.023  -3.280  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -5.669   0.082  -2.265  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -5.253   0.208  -0.941  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -3.458   0.411   0.806  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -2.287   0.481   1.155  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -4.186   0.578   3.023  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -4.526   0.446   1.641  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1        0.880   0.336  -1.430  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        1.312  -1.257  -0.672  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.777  -0.820   0.119  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.514  -1.770   0.761  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.279  -2.748   0.819  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        4.614  -1.151   1.298  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        4.464   0.185   0.932  0.00  0.00    +0.090 A 
ATOM     22  C   LIG    1        5.436   1.115   1.327  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1        6.529   0.665   2.079  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1        6.652  -0.682   2.431  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        5.692  -1.626   2.046  0.00  0.00    +0.028 A 
ATOM     26  N   LIG    1        3.315   0.372   0.200  0.00  0.00    -0.222 NA
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 6