REMARK  Name = BDB039866
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.854   0.861   2.603  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -2.190   2.268   2.591  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.141   0.056   3.774  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   5
ATOM      4  C   LIG    1       -2.289  -1.259   0.894  0.00  0.00    +0.147 A 
ATOM      5  C   LIG    1       -2.606   0.067   1.210  0.00  0.00    +0.150 A 
ATOM      6  C   LIG    1       -3.529   0.790   0.441  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -4.143   0.201  -0.672  0.00  0.00    -0.042 A 
ATOM      8  C   LIG    1       -3.803  -1.118  -1.000  0.00  0.00    +0.007 A 
ATOM      9  C   LIG    1       -2.880  -1.837  -0.231  0.00  0.00    +0.048 A 
BRANCH   7  10
ATOM     10  C   LIG    1       -5.136   0.967  -1.534  0.00  0.00    +0.016 C 
ATOM     11  C   LIG    1       -6.350   1.406  -0.708  0.00  0.00    +0.012 C 
BRANCH  10  12
ATOM     12  C   LIG    1       -4.442   2.147  -2.243  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1       -5.319   2.825  -3.288  0.00  0.00    +0.004 C 
ENDBRANCH  10  12
ENDBRANCH   7  10
BRANCH   4  14
ATOM     14  O   LIG    1       -1.349  -1.909   1.649  0.00  0.00    -0.490 OA
BRANCH  14  16
ATOM     15  C   LIG    1       -2.740  -3.383   3.019  0.00  0.00    +0.048 C 
ATOM     16  C   LIG    1       -1.632  -3.272   1.984  0.00  0.00    +0.226 C 
ENDBRANCH  14  16
ENDBRANCH   4  14
ENDBRANCH   1   5
BRANCH   1  17
ATOM     17  N   LIG    1       -0.222   0.720   2.338  0.00  0.00    -0.179 N 
ATOM     18  H   LIG    1        0.195   0.017   2.935  0.00  0.00    +0.177 HD
ATOM     19  C   LIG    1        0.410   1.130   1.158  0.00  0.00    +0.298 C 
ATOM     20  O   LIG    1       -0.181   1.731   0.273  0.00  0.00    -0.265 OA
BRANCH  19  21
ATOM     21  C   LIG    1        1.807   0.748   1.097  0.00  0.00    +0.192 A 
ATOM     22  O   LIG    1        2.469   0.939  -0.089  0.00  0.00    -0.450 OA
ATOM     23  C   LIG    1        3.749   0.513   0.077  0.00  0.00    +0.138 A 
ATOM     24  C   LIG    1        3.936   0.045   1.365  0.00  0.00    +0.021 A 
ATOM     25  C   LIG    1        5.205  -0.428   1.716  0.00  0.00    +0.013 A 
ATOM     26  C   LIG    1        6.221  -0.411   0.740  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        6.026   0.051  -0.580  0.00  0.00    +0.033 A 
ATOM     28  C   LIG    1        4.745   0.540  -0.902  0.00  0.00    +0.070 A 
ATOM     29  C   LIG    1        2.686   0.201   2.020  0.00  0.00    +0.063 A 
BRANCH  27  30
ATOM     30  N   LIG    1        7.077   0.063  -1.510  0.00  0.00    -0.336 N 
ATOM     31  C   LIG    1        6.801   0.438  -2.897  0.00  0.00    +0.129 C 
ATOM     32  C   LIG    1        8.192  -0.864  -1.319  0.00  0.00    +0.129 C 
ENDBRANCH  27  30
ENDBRANCH  19  21
ENDBRANCH   1  17
TORSDOF 8