REMARK  Name = BDB039827
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.509   1.880  -0.045  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -2.249   2.458  -0.445  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.398   1.901  -0.912  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.511   2.537  -1.952  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.820   1.259  -0.468  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.786   1.016  -1.414  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        2.838   0.425  -0.789  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.581   0.293   0.563  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.563  -0.296   1.366  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.762  -0.721   0.758  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.031  -0.572  -0.621  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.019   0.010  -1.410  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.288   0.840   0.767  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.237  -1.025  -1.181  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        7.405  -1.155  -0.311  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        6.526  -0.731  -2.584  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.097   0.450   0.593  0.00  0.00    +0.082 S 
ATOM     18  O   LIG    1       -1.710  -0.633  -0.283  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.707   0.464   1.988  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.603  -0.349   1.354  0.00  0.00    +0.075 A 
ATOM     21  C   LIG    1       -3.849   0.505   0.558  0.00  0.00    +0.191 A 
ATOM     22  C   LIG    1       -4.555   1.362  -0.259  0.00  0.00    +0.245 A 
ATOM     23  N   LIG    1       -5.902   1.432  -0.279  0.00  0.00    -0.200 NA
ATOM     24  C   LIG    1       -6.543   0.596   0.540  0.00  0.00    +0.225 A 
ATOM     25  N   LIG    1       -5.960  -0.289   1.356  0.00  0.00    -0.238 NA
BRANCH  20  27
ATOM     26  C   LIG    1       -4.952  -2.458   2.762  0.00  0.00    +0.010 C 
ATOM     27  C   LIG    1       -3.987  -1.378   2.280  0.00  0.00    +0.054 C 
ENDBRANCH  20  27
BRANCH  22  28
ATOM     28  O   LIG    1       -3.865   2.220  -1.088  0.00  0.00    -0.478 OA
ATOM     29  C   LIG    1       -4.686   2.906  -2.034  0.00  0.00    +0.279 C 
ENDBRANCH  22  28
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6