REMARK  Name = BDB052639
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        4.896   0.564  -0.422  0.00  0.00    +0.106 A 
ATOM      2  C   LIG    1        3.494   0.494  -0.445  0.00  0.00    +0.039 A 
ATOM      3  C   LIG    1        2.900  -0.667   0.020  0.00  0.00    +0.010 A 
ATOM      4  C   LIG    1        1.495  -1.105   0.157  0.00  0.00    +0.048 C 
ATOM      5  C   LIG    1        1.550  -2.499   0.738  0.00  0.00    +0.249 C 
ATOM      6  N   LIG    1        2.896  -2.782   0.900  0.00  0.00    -0.281 N 
ATOM      7  H   LIG    1        3.225  -3.661   1.268  0.00  0.00    +0.155 HD
ATOM      8  O   LIG    1        0.626  -3.241   1.016  0.00  0.00    -0.270 OA
ATOM      9  C   LIG    1        0.452  -0.334  -0.192  0.00  0.00    +0.039 C 
ATOM     10  C   LIG    1        3.692  -1.723   0.484  0.00  0.00    +0.042 A 
ATOM     11  C   LIG    1        5.073  -1.677   0.504  0.00  0.00    +0.026 A 
ATOM     12  C   LIG    1        5.683  -0.511   0.038  0.00  0.00    +0.030 A 
ENDROOT
BRANCH   9  13
ATOM     13  C   LIG    1       -0.947  -0.600  -0.116  0.00  0.00    +0.044 A 
ATOM     14  C   LIG    1       -2.046   0.196  -0.451  0.00  0.00    -0.011 A 
ATOM     15  C   LIG    1       -3.221  -0.558  -0.157  0.00  0.00    +0.042 A 
ATOM     16  C   LIG    1       -4.643  -0.246  -0.277  0.00  0.00    +0.165 C 
ATOM     17  C   LIG    1       -5.611  -1.325   0.210  0.00  0.00    +0.080 C 
ATOM     18  C   LIG    1       -5.050  -2.747   0.054  0.00  0.00    +0.014 C 
ATOM     19  C   LIG    1       -3.680  -2.912   0.732  0.00  0.00    +0.054 C 
ATOM     20  O   LIG    1       -5.049   0.843  -0.675  0.00  0.00    -0.292 OA
ATOM     21  C   LIG    1       -2.807  -1.784   0.315  0.00  0.00    +0.027 A 
ATOM     22  N   LIG    1       -1.442  -1.801   0.341  0.00  0.00    -0.358 N 
ATOM     23  H   LIG    1       -0.883  -2.590   0.654  0.00  0.00    +0.166 HD
BRANCH  14  24
ATOM     24  C   LIG    1       -2.024   1.591  -1.008  0.00  0.00    +0.049 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -2.174   2.647   0.082  0.00  0.00    +0.125 C 
BRANCH  25  26
ATOM     26  C   LIG    1       -2.139   4.027  -0.504  0.00  0.00    +0.305 C 
ATOM     27  O   LIG    1       -1.824   4.346  -1.638  0.00  0.00    -0.251 OA
BRANCH  26  28
ATOM     28  O   LIG    1       -2.471   4.970   0.401  0.00  0.00    -0.481 OA
ATOM     29  H   LIG    1       -2.420   5.809  -0.103  0.00  0.00    +0.295 HD
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  24  25
ENDBRANCH  14  24
ENDBRANCH   9  13
BRANCH   1  30
ATOM     30  S   LIG    1        5.689   2.034  -1.029  0.00  0.00    +0.056 S 
ATOM     31  O   LIG    1        7.085   1.737  -1.253  0.00  0.00    -0.153 OA
ATOM     32  O   LIG    1        4.842   2.618  -2.039  0.00  0.00    -0.153 OA
BRANCH  30  33
ATOM     33  N   LIG    1        5.647   3.025   0.329  0.00  0.00    -0.204 NA
ATOM     34  H   LIG    1        6.604   3.228   0.624  0.00  0.00    +0.144 HD
ATOM     35  H   LIG    1        5.080   2.660   1.092  0.00  0.00    +0.144 HD
ENDBRANCH  30  33
ENDBRANCH   1  30
TORSDOF 7