REMARK  Name = BDB039777
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.502  -0.640  -1.404  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.155  -1.372  -2.011  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.674   0.098  -0.551  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.126   0.894   0.259  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.731  -0.230  -0.689  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.592   0.252   0.264  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.843  -0.174  -0.054  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.812  -0.931  -1.211  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.019  -1.455  -1.686  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.199  -1.183  -0.966  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.233  -0.398   0.208  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.002   0.105   0.674  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.452  -0.964  -1.618  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.434  -0.170   0.899  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.442   0.768   2.022  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.694  -0.275   0.162  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -3.092  -0.256  -1.708  0.00  0.00    +0.080 S 
ATOM     18  O   LIG    1       -3.113   1.145  -2.064  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.523  -1.279  -2.640  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -5.159   0.100   0.025  0.00  0.00    +0.242 A 
ATOM     21  C   LIG    1       -3.952  -0.540  -0.206  0.00  0.00    +0.170 A 
ATOM     22  C   LIG    1       -3.449  -1.405   0.771  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -4.160  -1.579   1.954  0.00  0.00    +0.022 A 
ATOM     24  C   LIG    1       -5.350  -0.891   2.108  0.00  0.00    +0.115 A 
ATOM     25  N   LIG    1       -5.866  -0.069   1.170  0.00  0.00    -0.220 NA
BRANCH  20  26
ATOM     26  O   LIG    1       -5.701   0.881  -0.968  0.00  0.00    -0.475 OA
BRANCH  26  28
ATOM     27  C   LIG    1       -6.405   2.945   0.108  0.00  0.00    +0.048 C 
ATOM     28  C   LIG    1       -6.833   1.668  -0.595  0.00  0.00    +0.227 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6