REMARK  Name = BDB059400
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        1.391   2.065   2.230  0.00  0.00    -0.267 OA
ATOM      2  C   LIG    1        0.521   1.277   1.872  0.00  0.00    +0.277 C 
ATOM      3  N   LIG    1        0.619  -0.102   1.956  0.00  0.00    -0.227 N 
ATOM      4  H   LIG    1       -0.046  -0.633   1.379  0.00  0.00    +0.171 HD
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -0.763   1.742   1.265  0.00  0.00    +0.127 A 
ATOM      6  N   LIG    1       -1.580   0.758   0.798  0.00  0.00    -0.242 NA
ATOM      7  C   LIG    1       -2.748   1.131   0.219  0.00  0.00    +0.072 A 
ATOM      8  C   LIG    1       -3.105   2.476   0.099  0.00  0.00    +0.028 A 
ATOM      9  C   LIG    1       -2.249   3.464   0.587  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1       -1.050   3.095   1.183  0.00  0.00    +0.033 A 
BRANCH   7  11
ATOM     11  C   LIG    1       -3.592   0.026  -0.279  0.00  0.00    +0.000 A 
ATOM     12  C   LIG    1       -3.007  -1.148  -0.792  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1       -3.788  -2.204  -1.270  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1       -5.175  -2.113  -1.240  0.00  0.00    +0.000 A 
ATOM     15  C   LIG    1       -5.781  -0.968  -0.731  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -4.997   0.088  -0.254  0.00  0.00    +0.010 A 
ENDBRANCH   7  11
ENDBRANCH   2   5
BRANCH   3  17
ATOM     17  N   LIG    1        2.000  -0.705   2.103  0.00  0.00    -0.108 NA
ATOM     18  H   LIG    1        2.218  -1.068   3.036  0.00  0.00    +0.172 HD
BRANCH  17  19
ATOM     19  S   LIG    1        2.444  -1.833   0.900  0.00  0.00    +0.076 S 
ATOM     20  O   LIG    1        1.314  -1.955   0.002  0.00  0.00    -0.152 OA
ATOM     21  O   LIG    1        2.987  -2.960   1.627  0.00  0.00    -0.152 OA
BRANCH  19  22
ATOM     22  C   LIG    1        3.752  -1.040   0.039  0.00  0.00    +0.142 A 
ATOM     23  C   LIG    1        4.458  -1.795  -0.889  0.00  0.00    +0.150 A 
ATOM     24  F   LIG    1        4.140  -3.075  -1.126  0.00  0.00    -0.203 F 
ATOM     25  C   LIG    1        5.512  -1.229  -1.602  0.00  0.00    +0.040 A 
ATOM     26  C   LIG    1        5.859   0.104  -1.383  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        5.150   0.866  -0.452  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        4.093   0.297   0.263  0.00  0.00    +0.031 A 
ENDBRANCH  19  22
ENDBRANCH  17  19
ENDBRANCH   3  17
TORSDOF 5