REMARK  Name = BDB028693
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.624   0.879   0.797  0.00  0.00    -0.033 A 
ATOM      2  C   LIG    1        0.788  -0.198   0.410  0.00  0.00    +0.067 A 
ATOM      3  C   LIG    1        1.233  -1.059  -0.581  0.00  0.00    +0.170 A 
ATOM      4  O   LIG    1        0.305  -2.024  -0.798  0.00  0.00    -0.353 OA
ATOM      5  N   LIG    1       -0.773  -1.823   0.036  0.00  0.00    -0.061 NA
ATOM      6  C   LIG    1        2.447  -0.950  -1.254  0.00  0.00    +0.055 A 
ATOM      7  C   LIG    1        3.274   0.121  -0.891  0.00  0.00    -0.022 A 
ATOM      8  C   LIG    1       -0.492  -0.731   0.752  0.00  0.00    +0.189 A 
ATOM      9  C   LIG    1        2.857   1.014   0.113  0.00  0.00    +0.010 A 
ENDROOT
BRANCH   1  11
ATOM     10  C   LIG    1        0.497   3.061   1.316  0.00  0.00    +0.009 C 
ATOM     11  C   LIG    1        1.289   1.888   1.872  0.00  0.00    +0.032 C 
ENDBRANCH   1  11
BRANCH   8  12
ATOM     12  N   LIG    1       -1.360  -0.188   1.690  0.00  0.00    -0.196 N 
ATOM     13  H   LIG    1       -1.216   0.758   2.023  0.00  0.00    +0.175 HD
BRANCH  12  14
ATOM     14  S   LIG    1       -2.916  -0.739   1.971  0.00  0.00    +0.081 S 
ATOM     15  O   LIG    1       -2.804  -2.107   2.431  0.00  0.00    -0.150 OA
ATOM     16  O   LIG    1       -3.537   0.265   2.816  0.00  0.00    -0.150 OA
BRANCH  14  17
ATOM     17  C   LIG    1       -3.721  -0.649   0.398  0.00  0.00    +0.191 A 
ATOM     18  C   LIG    1       -4.450  -1.726  -0.114  0.00  0.00    +0.150 A 
ATOM     19  C   LIG    1       -5.067  -1.622  -1.368  0.00  0.00    +0.048 A 
ATOM     20  C   LIG    1       -4.934  -0.461  -2.127  0.00  0.00    +0.007 A 
ATOM     21  C   LIG    1       -4.215   0.618  -1.618  0.00  0.00    +0.048 A 
ATOM     22  C   LIG    1       -3.636   0.537  -0.347  0.00  0.00    +0.150 A 
BRANCH  18  23
ATOM     23  O   LIG    1       -4.691  -2.851   0.624  0.00  0.00    -0.493 OA
ATOM     24  C   LIG    1       -3.950  -3.967   0.127  0.00  0.00    +0.277 C 
ENDBRANCH  18  23
BRANCH  22  25
ATOM     25  O   LIG    1       -2.940   1.620   0.129  0.00  0.00    -0.493 OA
ATOM     26  C   LIG    1       -3.828   2.691   0.464  0.00  0.00    +0.277 C 
ENDBRANCH  22  25
ENDBRANCH  14  17
ENDBRANCH  12  14
ENDBRANCH   8  12
BRANCH   7  27
ATOM     27  C   LIG    1        4.607   0.318  -1.577  0.00  0.00    +0.178 C 
BRANCH  27  28
ATOM     28  N   LIG    1        5.721   0.104  -0.663  0.00  0.00    -0.267 N 
ATOM     29  N   LIG    1        6.376   1.160  -0.135  0.00  0.00    -0.179 NA
ATOM     30  C   LIG    1        7.323   0.598   0.621  0.00  0.00    +0.134 A 
ATOM     31  C   LIG    1        7.287  -0.807   0.571  0.00  0.00    +0.041 A 
ATOM     32  C   LIG    1        6.243  -1.100  -0.275  0.00  0.00    +0.108 A 
ENDBRANCH  27  28
ENDBRANCH   7  27
TORSDOF 8