REMARK  Name = BDB044739
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.415  -2.039  -0.006  0.00  0.00    -0.266 OA
ATOM      2  C   LIG    1        0.691  -0.848  -0.018  0.00  0.00    +0.272 A 
ATOM      3  N   LIG    1       -0.149   0.277  -0.016  0.00  0.00    -0.244 N 
ATOM      4  S   LIG    1        0.734   1.774  -0.037  0.00  0.00    +0.017 S 
ATOM      5  C   LIG    1        2.280   0.916  -0.050  0.00  0.00    +0.130 A 
ATOM      6  N   LIG    1        3.478   1.532  -0.069  0.00  0.00    -0.246 NA
ATOM      7  C   LIG    1        4.552   0.707  -0.076  0.00  0.00    +0.112 A 
ATOM      8  C   LIG    1        4.471  -0.686  -0.065  0.00  0.00    +0.020 A 
ATOM      9  C   LIG    1        3.212  -1.284  -0.045  0.00  0.00    +0.017 A 
ATOM     10  C   LIG    1        2.105  -0.450  -0.038  0.00  0.00    +0.074 A 
ENDROOT
BRANCH   3  11
ATOM     11  C   LIG    1       -1.582   0.255   0.002  0.00  0.00    +0.057 A 
ATOM     12  C   LIG    1       -2.339   1.442   0.002  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1       -3.740   1.424   0.019  0.00  0.00    +0.002 A 
ATOM     14  C   LIG    1       -4.421   0.214   0.036  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -3.701  -0.974   0.036  0.00  0.00    +0.002 A 
ATOM     16  C   LIG    1       -2.300  -0.951   0.019  0.00  0.00    +0.027 A 
ENDBRANCH   3  11
TORSDOF 1