REMARK  Name = BDB027554
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.007   1.958  -1.622  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1        0.259   2.387  -0.546  0.00  0.00    -0.296 N 
ATOM      3  C   LIG    1        0.606   2.329   0.874  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -0.635   2.828   1.624  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1       -1.392   3.651   0.581  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -1.034   3.009  -0.750  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        0.673   2.137  -2.791  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  11
ATOM      8  C   LIG    1        4.764   0.002  -0.984  0.00  0.00    +0.033 A 
ATOM      9  C   LIG    1        4.691   1.212  -1.690  0.00  0.00    +0.024 A 
ATOM     10  C   LIG    1        3.462   1.849  -1.889  0.00  0.00    +0.015 A 
ATOM     11  C   LIG    1        2.297   1.285  -1.367  0.00  0.00    +0.037 A 
ATOM     12  C   LIG    1        2.355   0.069  -0.685  0.00  0.00    +0.015 A 
ATOM     13  C   LIG    1        3.587  -0.564  -0.487  0.00  0.00    +0.024 A 
BRANCH   8  15
ATOM     14  C   LIG    1        6.367  -1.753  -0.178  0.00  0.00    +0.217 C 
ATOM     15  N   LIG    1        6.042  -0.574  -0.831  0.00  0.00    -0.286 N 
ATOM     16  H   LIG    1        6.810  -0.065  -1.251  0.00  0.00    +0.155 HD
ATOM     17  O   LIG    1        5.590  -2.508   0.394  0.00  0.00    -0.275 OA
BRANCH  14  19
ATOM     18  C   LIG    1        8.253  -3.313   0.461  0.00  0.00    +0.013 C 
ATOM     19  C   LIG    1        7.862  -2.026  -0.245  0.00  0.00    +0.093 C 
ENDBRANCH  14  19
ENDBRANCH   8  15
ENDBRANCH   1  11
BRANCH   4  20
ATOM     20  N   LIG    1       -1.469   1.809   2.271  0.00  0.00    -0.309 N 
ATOM     21  H   LIG    1       -2.263   2.209   2.762  0.00  0.00    +0.149 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -2.008   0.771   1.537  0.00  0.00    +0.216 A 
ATOM     23  N   LIG    1       -3.318   0.565   1.728  0.00  0.00    -0.214 NA
ATOM     24  C   LIG    1       -3.904  -0.438   1.062  0.00  0.00    +0.078 A 
ATOM     25  C   LIG    1       -3.198  -1.266   0.185  0.00  0.00    +0.019 A 
ATOM     26  C   LIG    1       -3.834  -2.314  -0.510  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1       -5.197  -2.536  -0.330  0.00  0.00    +0.028 A 
ATOM     28  C   LIG    1       -5.905  -1.703   0.535  0.00  0.00    +0.090 A 
ATOM     29  C   LIG    1       -1.852  -0.972   0.068  0.00  0.00    +0.124 A 
ATOM     30  C   LIG    1       -5.260  -0.675   1.233  0.00  0.00    +0.055 A 
ATOM     31  N   LIG    1       -1.245   0.029   0.732  0.00  0.00    -0.222 NA
BRANCH  28  32
ATOM     32  S   LIG    1       -7.640  -1.971   0.798  0.00  0.00    -0.006 S 
ATOM     33  O   LIG    1       -7.939  -1.567   2.157  0.00  0.00    -0.170 OA
ATOM     34  O   LIG    1       -7.949  -3.310   0.334  0.00  0.00    -0.170 OA
ATOM     35  C   LIG    1       -8.406  -0.816  -0.310  0.00  0.00    +0.200 C 
ENDBRANCH  28  32
ENDBRANCH  20  22
ENDBRANCH   4  20
TORSDOF 6