REMARK  Name = BDB049697
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.372  -0.569   0.139  0.00  0.00    +0.036 A 
ATOM      2  S   LIG    1        1.227   0.725   0.054  0.00  0.00    -0.006 S 
ATOM      3  N   LIG    1       -0.098  -0.368   0.160  0.00  0.00    -0.246 N 
ATOM      4  C   LIG    1        0.323  -1.697   0.270  0.00  0.00    +0.263 A 
ATOM      5  O   LIG    1       -0.325  -2.729   0.371  0.00  0.00    -0.267 OA
ATOM      6  C   LIG    1        1.802  -1.771   0.258  0.00  0.00    +0.085 A 
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -1.457   0.084   0.137  0.00  0.00    +0.057 A 
ATOM      8  C   LIG    1       -1.778   1.451   0.023  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1       -3.106   1.897   0.000  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -4.149   0.986   0.090  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -3.864  -0.369   0.203  0.00  0.00    +0.002 A 
ATOM     12  C   LIG    1       -2.534  -0.812   0.226  0.00  0.00    +0.027 A 
ENDBRANCH   3   7
BRANCH   1  13
ATOM     13  C   LIG    1        3.846  -0.307   0.117  0.00  0.00    +0.225 C 
BRANCH  13  16
ATOM     14  N   LIG    1        4.704   2.246  -1.780  0.00  0.00    +0.068 NA
ATOM     15  N   LIG    1        4.507   1.152  -1.531  0.00  0.00    -0.167 NA
ATOM     16  N   LIG    1        4.295  -0.041  -1.253  0.00  0.00    -0.105 NA
ENDBRANCH  13  16
ENDBRANCH   1  13
TORSDOF 3