REMARK  Name = BDB048339
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.084   2.781   0.398  0.00  0.00    +0.082 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        0.238   2.046   0.615  0.00  0.00    +0.234 C 
BRANCH   2   3
ATOM      3  O   LIG    1        1.226   2.622  -0.243  0.00  0.00    -0.476 OA
BRANCH   3   7
ATOM      4  C   LIG    1        4.985   0.903   0.039  0.00  0.00    +0.025 A 
ATOM      5  C   LIG    1        3.918   0.531   0.855  0.00  0.00    +0.125 A 
ATOM      6  N   LIG    1        2.670   1.066   0.798  0.00  0.00    -0.221 NA
ATOM      7  C   LIG    1        2.465   2.026  -0.126  0.00  0.00    +0.215 A 
ATOM      8  C   LIG    1        3.448   2.479  -0.986  0.00  0.00    +0.068 A 
ATOM      9  C   LIG    1        4.718   1.909  -0.900  0.00  0.00    +0.017 A 
BRANCH   4  15
ATOM     10  C   LIG    1        9.722   0.275  -1.128  0.00  0.00    +0.066 C 
ATOM     11  C   LIG    1        8.486  -0.030  -0.361  0.00  0.00    +0.049 A 
ATOM     12  C   LIG    1        8.334  -0.981   0.631  0.00  0.00    +0.010 A 
ATOM     13  C   LIG    1        9.320  -1.938   1.199  0.00  0.00    +0.053 C 
ATOM     14  S   LIG    1        6.724  -0.955   1.212  0.00  0.00    -0.072 S 
ATOM     15  C   LIG    1        6.332   0.313   0.114  0.00  0.00    +0.110 A 
ATOM     16  N   LIG    1        7.342   0.698  -0.644  0.00  0.00    -0.244 NA
ENDBRANCH   4  15
ENDBRANCH   3   7
ENDBRANCH   2   3
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  C   LIG    1       -1.643   2.580  -1.012  0.00  0.00    +0.232 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -1.906   1.204  -1.284  0.00  0.00    -0.492 OA
BRANCH  18  19
ATOM     19  C   LIG    1       -3.108   0.667  -0.916  0.00  0.00    +0.121 A 
ATOM     20  C   LIG    1       -3.272  -0.672  -1.286  0.00  0.00    +0.049 A 
ATOM     21  C   LIG    1       -4.449  -1.324  -0.955  0.00  0.00    -0.040 A 
ATOM     22  C   LIG    1       -4.840  -2.727  -1.295  0.00  0.00    +0.036 C 
ATOM     23  C   LIG    1       -5.987  -2.958  -0.304  0.00  0.00    +0.013 C 
ATOM     24  C   LIG    1       -6.656  -1.581  -0.074  0.00  0.00    +0.030 C 
ATOM     25  C   LIG    1       -5.473  -0.666  -0.267  0.00  0.00    -0.040 A 
ATOM     26  C   LIG    1       -5.331   0.665   0.090  0.00  0.00    +0.008 A 
ATOM     27  C   LIG    1       -4.138   1.328  -0.230  0.00  0.00    +0.046 A 
BRANCH  24  28
ATOM     28  C   LIG    1       -7.319  -1.467   1.298  0.00  0.00    +0.128 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -8.527  -2.363   1.422  0.00  0.00    +0.305 C 
ATOM     30  O   LIG    1       -9.072  -2.949   0.500  0.00  0.00    -0.251 OA
BRANCH  29  31
ATOM     31  O   LIG    1       -8.985  -2.438   2.694  0.00  0.00    -0.481 OA
ATOM     32  H   LIG    1       -8.466  -1.914   3.333  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  24  28
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   1  17
TORSDOF 10