REMARK  Name = BDB039763
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.600  -0.294   1.976  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.963  -0.655   1.100  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.531   0.536   1.964  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.866   1.209   2.928  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.238   0.512   0.697  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.294   1.375   0.540  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.800   1.192  -0.708  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.089   0.210  -1.374  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        2.473  -0.110  -2.681  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        3.564   0.579  -3.246  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        4.298   1.569  -2.559  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        3.881   1.888  -1.252  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.086  -0.226  -0.468  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        5.368   2.233  -3.184  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.203   1.439  -4.090  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.077   3.281  -2.450  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -1.752  -0.177   3.171  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.359   1.135   3.111  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.197  -0.724   4.390  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.406  -1.346   1.284  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.005  -1.314   2.621  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -3.590  -2.179   3.554  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -4.583  -3.081   3.151  0.00  0.00    -0.048 A 
ATOM     24  C   LIG    1       -5.191  -4.031   4.142  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1       -4.957  -3.128   1.802  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -4.370  -2.267   0.871  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     27  O   LIG    1       -2.792  -0.553   0.350  0.00  0.00    -0.490 OA
BRANCH  27  29
ATOM     28  C   LIG    1       -2.827   1.551  -0.775  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1       -3.673   0.498  -0.082  0.00  0.00    +0.226 C 
ENDBRANCH  27  29
ENDBRANCH  20  27
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6