REMARK  Name = BDB048412
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.831   0.975  -1.716  0.00  0.00    +0.004 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        0.729   1.148  -0.664  0.00  0.00    +0.027 C 
BRANCH   2   4
ATOM      3  C   LIG    1       -0.331  -1.024   0.134  0.00  0.00    -0.031 C 
ATOM      4  C   LIG    1        0.556  -0.024   0.257  0.00  0.00    -0.031 C 
BRANCH   3   5
ATOM      5  C   LIG    1       -1.316  -1.232  -0.982  0.00  0.00    +0.027 C 
BRANCH   5   6
ATOM      6  C   LIG    1       -2.773  -1.123  -0.520  0.00  0.00    +0.004 C 
BRANCH   6   7
ATOM      7  C   LIG    1       -3.154   0.293  -0.073  0.00  0.00    +0.000 C 
BRANCH   7   8
ATOM      8  C   LIG    1       -4.651   0.455   0.213  0.00  0.00    +0.000 C 
BRANCH   8   9
ATOM      9  C   LIG    1       -5.138  -0.398   1.385  0.00  0.00    +0.000 C 
BRANCH   9  10
ATOM     10  C   LIG    1       -6.559  -0.064   1.856  0.00  0.00    -0.000 C 
BRANCH  10  11
ATOM     11  C   LIG    1       -7.656  -0.328   0.820  0.00  0.00    -0.000 C 
BRANCH  11  13
ATOM     12  C   LIG    1       -9.159   0.624  -0.966  0.00  0.00    +0.004 C 
ATOM     13  C   LIG    1       -8.064   0.927   0.045  0.00  0.00    -0.003 C 
ENDBRANCH  11  13
ENDBRANCH  10  11
ENDBRANCH   9  10
ENDBRANCH   8   9
ENDBRANCH   7   8
ENDBRANCH   6   7
ENDBRANCH   5   6
ENDBRANCH   3   5
ENDBRANCH   2   4
ENDBRANCH   1   2
BRANCH   1  14
ATOM     14  C   LIG    1        3.257   0.905  -1.153  0.00  0.00    +0.000 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.729  -0.525  -0.873  0.00  0.00    +0.000 C 
BRANCH  15  16
ATOM     16  C   LIG    1        5.120  -0.587  -0.232  0.00  0.00    +0.001 C 
BRANCH  16  17
ATOM     17  C   LIG    1        6.240  -0.102  -1.159  0.00  0.00    +0.017 C 
BRANCH  17  18
ATOM     18  C   LIG    1        7.628  -0.318  -0.556  0.00  0.00    +0.107 C 
BRANCH  18  19
ATOM     19  N   LIG    1        7.805   0.575   0.607  0.00  0.00    -0.180 NA
ATOM     20  H   LIG    1        7.822   1.561   0.337  0.00  0.00    +0.149 HD
BRANCH  19  21
ATOM     21  S   LIG    1        9.127   0.293   1.588  0.00  0.00    +0.092 S 
ATOM     22  O   LIG    1       10.203  -0.207   0.775  0.00  0.00    -0.142 OA
ATOM     23  O   LIG    1        9.243   1.426   2.466  0.00  0.00    -0.142 OA
BRANCH  21  24
ATOM     24  N   LIG    1        8.494  -0.964   2.455  0.00  0.00    -0.193 NA
ATOM     25  H   LIG    1        7.702  -0.673   3.020  0.00  0.00    +0.145 HD
ATOM     26  H   LIG    1        8.382  -1.815   1.916  0.00  0.00    +0.145 HD
ENDBRANCH  21  24
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH   1  14
TORSDOF 18