REMARK  Name = BDB003169
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.499   2.427  -0.242  0.00  0.00    +0.051 A 
ATOM      2  C   LIG    1        0.305   1.476   0.446  0.00  0.00    +0.057 A 
ATOM      3  C   LIG    1       -0.240   0.676   1.448  0.00  0.00    +0.053 A 
ATOM      4  C   LIG    1       -1.595   0.807   1.763  0.00  0.00    +0.107 A 
ATOM      5  C   LIG    1       -2.400   1.745   1.117  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1       -1.848   2.555   0.123  0.00  0.00    +0.027 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1        1.660   1.426   0.063  0.00  0.00    -0.283 N 
ATOM      8  H   LIG    1        1.876   2.099  -0.669  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1        2.614   0.494   0.404  0.00  0.00    +0.227 C 
ATOM     10  O   LIG    1        2.454  -0.485   1.131  0.00  0.00    -0.275 OA
BRANCH   9  11
ATOM     11  C   LIG    1        3.964   0.767  -0.234  0.00  0.00    +0.172 C 
BRANCH  11  12
ATOM     12  S   LIG    1        3.993   0.260  -1.982  0.00  0.00    -0.095 S 
BRANCH  12  13
ATOM     13  C   LIG    1        3.518  -1.461  -1.793  0.00  0.00    +0.118 A 
ATOM     14  N   LIG    1        2.214  -1.889  -2.087  0.00  0.00    -0.134 N 
ATOM     15  O   LIG    1        1.309  -1.098  -2.520  0.00  0.00    -0.163 OA
ATOM     16  C   LIG    1        1.898  -3.230  -1.905  0.00  0.00    +0.134 A 
ATOM     17  C   LIG    1        2.835  -4.153  -1.449  0.00  0.00    +0.021 A 
ATOM     18  C   LIG    1        4.127  -3.728  -1.169  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1        4.471  -2.389  -1.341  0.00  0.00    +0.036 A 
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   2   7
BRANCH   4  20
ATOM     20  S   LIG    1       -2.296  -0.279   2.975  0.00  0.00    +0.061 S 
ATOM     21  O   LIG    1       -3.739  -0.167   2.914  0.00  0.00    -0.153 OA
ATOM     22  O   LIG    1       -1.583  -0.066   4.215  0.00  0.00    -0.153 OA
BRANCH  20  23
ATOM     23  N   LIG    1       -1.897  -1.827   2.383  0.00  0.00    -0.172 NA
ATOM     24  C   LIG    1       -2.152  -2.938   3.358  0.00  0.00    +0.137 C 
ATOM     25  C   LIG    1       -3.357  -3.780   2.930  0.00  0.00    +0.177 C 
ATOM     26  O   LIG    1       -3.176  -4.413   1.655  0.00  0.00    -0.377 OA
ATOM     27  C   LIG    1       -2.346  -3.657   0.762  0.00  0.00    +0.177 C 
ATOM     28  C   LIG    1       -2.411  -2.148   1.012  0.00  0.00    +0.137 C 
ENDBRANCH  20  23
ENDBRANCH   4  20
BRANCH   1  29
ATOM     29  N   LIG    1        0.084   3.180  -1.291  0.00  0.00    -0.329 N 
BRANCH  29  31
ATOM     30  C   LIG    1        0.362   5.364  -0.172  0.00  0.00    +0.024 C 
ATOM     31  C   LIG    1       -0.234   4.615  -1.357  0.00  0.00    +0.102 C 
ENDBRANCH  29  31
BRANCH  29  32
ATOM     32  C   LIG    1        0.072   2.454  -2.586  0.00  0.00    +0.102 C 
ATOM     33  C   LIG    1       -1.286   2.441  -3.274  0.00  0.00    +0.024 C 
ENDBRANCH  29  32
ENDBRANCH   1  29
TORSDOF 9