REMARK  Name = BDB023398
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.253  -0.348  -2.986  0.00  0.00    +0.078 S 
ATOM      2  O   LIG    1       -1.270   0.817  -3.843  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -1.561  -1.657  -3.527  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   6
ATOM      4  C   LIG    1       -4.072   1.270  -0.549  0.00  0.00    -0.040 A 
ATOM      5  C   LIG    1       -3.195   1.028  -1.620  0.00  0.00    +0.036 A 
ATOM      6  C   LIG    1       -2.334  -0.081  -1.613  0.00  0.00    +0.150 A 
ATOM      7  C   LIG    1       -2.337  -0.971  -0.543  0.00  0.00    +0.147 A 
ATOM      8  C   LIG    1       -3.187  -0.743   0.535  0.00  0.00    +0.048 A 
ATOM      9  C   LIG    1       -4.047   0.359   0.527  0.00  0.00    +0.008 A 
BRANCH   4  11
ATOM     10  C   LIG    1       -4.694   3.366   0.704  0.00  0.00    +0.015 C 
ATOM     11  C   LIG    1       -5.026   2.479  -0.515  0.00  0.00    -0.013 C 
ATOM     12  C   LIG    1       -4.945   3.377  -1.770  0.00  0.00    +0.015 C 
ATOM     13  C   LIG    1       -6.485   1.986  -0.402  0.00  0.00    +0.015 C 
ENDBRANCH   4  11
BRANCH   7  14
ATOM     14  O   LIG    1       -1.462  -2.025  -0.498  0.00  0.00    -0.487 OA
BRANCH  14  15
ATOM     15  C   LIG    1       -2.134  -3.291  -0.683  0.00  0.00    +0.174 C 
ATOM     16  C   LIG    1       -1.238  -4.497  -0.582  0.00  0.00    +0.048 C 
ATOM     17  C   LIG    1       -2.207  -4.189   0.521  0.00  0.00    +0.048 C 
ENDBRANCH  14  15
ENDBRANCH   7  14
ENDBRANCH   1   6
BRANCH   1  18
ATOM     18  N   LIG    1        0.260  -0.475  -2.316  0.00  0.00    -0.179 N 
ATOM     19  H   LIG    1        0.602  -1.427  -2.327  0.00  0.00    +0.177 HD
ATOM     20  C   LIG    1        0.820   0.495  -1.476  0.00  0.00    +0.298 C 
ATOM     21  O   LIG    1        0.267   1.560  -1.246  0.00  0.00    -0.265 OA
BRANCH  20  22
ATOM     22  C   LIG    1        2.088   0.090  -0.901  0.00  0.00    +0.192 A 
ATOM     23  O   LIG    1        2.650   0.913   0.044  0.00  0.00    -0.450 OA
ATOM     24  C   LIG    1        3.818   0.348   0.446  0.00  0.00    +0.139 A 
ATOM     25  C   LIG    1        4.031  -0.841  -0.229  0.00  0.00    +0.056 A 
ATOM     26  C   LIG    1        5.197  -1.552   0.069  0.00  0.00    +0.134 A 
ATOM     27  C   LIG    1        6.095  -1.053   1.021  0.00  0.00    +0.043 A 
ATOM     28  C   LIG    1        5.870   0.159   1.704  0.00  0.00    -0.038 A 
ATOM     29  F   LIG    1        5.465  -2.712  -0.547  0.00  0.00    -0.205 F 
ATOM     30  C   LIG    1        4.691   0.874   1.399  0.00  0.00    +0.051 A 
ATOM     31  C   LIG    1        2.919  -1.003  -1.096  0.00  0.00    +0.066 A 
BRANCH  28  32
ATOM     32  C   LIG    1        6.830   0.722   2.740  0.00  0.00    +0.019 C 
ATOM     33  C   LIG    1        8.323   0.561   2.593  0.00  0.00    +0.009 C 
ATOM     34  C   LIG    1        7.593  -0.184   3.675  0.00  0.00    +0.009 C 
ENDBRANCH  28  32
ENDBRANCH  20  22
ENDBRANCH   1  18
TORSDOF 7