REMARK  Name = BDB000502
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.452   0.059   2.406  0.00  0.00    +0.232 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1        1.478  -0.922   1.362  0.00  0.00    -0.488 OA
BRANCH   2   6
ATOM      3  C   LIG    1        4.558  -0.556  -1.472  0.00  0.00    +0.011 A 
ATOM      4  C   LIG    1        3.219  -0.712  -1.860  0.00  0.00    +0.060 A 
ATOM      5  C   LIG    1        2.202  -0.871  -0.908  0.00  0.00    +0.162 A 
ATOM      6  C   LIG    1        2.500  -0.811   0.459  0.00  0.00    +0.162 A 
ATOM      7  C   LIG    1        3.830  -0.684   0.859  0.00  0.00    +0.050 A 
ATOM      8  C   LIG    1        4.843  -0.549  -0.096  0.00  0.00    +0.014 A 
BRANCH   3  11
ATOM      9  C   LIG    1        7.689   0.110  -3.199  0.00  0.00    +0.222 A 
ATOM     10  N   LIG    1        6.859   0.077  -2.098  0.00  0.00    -0.205 NA
ATOM     11  C   LIG    1        5.668  -0.390  -2.430  0.00  0.00    +0.112 A 
ATOM     12  S   LIG    1        5.518  -0.839  -4.091  0.00  0.00    -0.072 S 
ATOM     13  C   LIG    1        7.133  -0.354  -4.369  0.00  0.00    +0.114 A 
BRANCH   9  15
ATOM     14  C   LIG    1        9.389   0.972  -1.906  0.00  0.00    +0.279 C 
ATOM     15  O   LIG    1        8.970   0.548  -3.198  0.00  0.00    -0.479 OA
ENDBRANCH   9  15
ENDBRANCH   3  11
BRANCH   5  16
ATOM     16  O   LIG    1        0.940  -0.993  -1.432  0.00  0.00    -0.491 OA
ATOM     17  C   LIG    1        0.191  -2.072  -0.876  0.00  0.00    +0.277 C 
ENDBRANCH   5  16
ENDBRANCH   2   6
ENDBRANCH   1   2
BRANCH   1  18
ATOM     18  C   LIG    1        1.076   1.455   1.903  0.00  0.00    +0.082 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -0.271   1.482   1.185  0.00  0.00    +0.232 C 
BRANCH  19  20
ATOM     20  O   LIG    1       -1.294   1.117   2.112  0.00  0.00    -0.492 OA
BRANCH  20  21
ATOM     21  C   LIG    1       -2.561   0.972   1.613  0.00  0.00    +0.121 A 
ATOM     22  C   LIG    1       -2.945   1.179   0.286  0.00  0.00    +0.049 A 
ATOM     23  C   LIG    1       -4.274   0.977  -0.058  0.00  0.00    -0.040 A 
ATOM     24  C   LIG    1       -4.901   1.127  -1.409  0.00  0.00    +0.036 C 
ATOM     25  C   LIG    1       -6.389   1.198  -1.031  0.00  0.00    +0.013 C 
ATOM     26  C   LIG    1       -6.566   0.353   0.252  0.00  0.00    +0.030 C 
ATOM     27  C   LIG    1       -5.216   0.558   0.888  0.00  0.00    -0.040 A 
ATOM     28  C   LIG    1       -4.854   0.371   2.210  0.00  0.00    +0.008 A 
ATOM     29  C   LIG    1       -3.518   0.578   2.565  0.00  0.00    +0.046 A 
BRANCH  26  30
ATOM     30  C   LIG    1       -6.835  -1.114  -0.079  0.00  0.00    +0.128 C 
BRANCH  30  31
ATOM     31  C   LIG    1       -7.237  -1.889   1.149  0.00  0.00    +0.305 C 
ATOM     32  O   LIG    1       -8.384  -1.953   1.564  0.00  0.00    -0.251 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -6.205  -2.499   1.771  0.00  0.00    -0.481 OA
ATOM     34  H   LIG    1       -5.333  -2.300   1.377  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  26  30
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 12