REMARK  Name = BDB016246
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.397  -1.640   1.069  0.00  0.00    +0.010 C 
ATOM      2  C   LIG    1        0.253  -2.243   0.716  0.00  0.00    +0.010 C 
ENDROOT
BRANCH   1  16
ATOM      3  C   LIG    1        2.416   3.098   0.902  0.00  0.00    +0.028 C 
ATOM      4  C   LIG    1        3.277   2.063   0.175  0.00  0.00    +0.076 C 
ATOM      5  N   LIG    1        2.656   0.763   0.325  0.00  0.00    -0.339 N 
ATOM      6  H   LIG    1        1.630   0.771   0.323  0.00  0.00    +0.146 HD
ATOM      7  C   LIG    1        3.200  -0.417  -0.199  0.00  0.00    +0.056 A 
ATOM      8  C   LIG    1        4.363  -0.496  -1.001  0.00  0.00    +0.055 A 
ATOM      9  C   LIG    1        4.913  -1.757  -1.311  0.00  0.00    +0.025 A 
ATOM     10  C   LIG    1        4.318  -2.941  -0.886  0.00  0.00    +0.002 A 
ATOM     11  C   LIG    1        3.156  -2.886  -0.133  0.00  0.00    +0.010 A 
ATOM     12  N   LIG    1        5.055   0.581  -1.597  0.00  0.00    -0.284 N 
ATOM     13  H   LIG    1        5.924   0.363  -2.069  0.00  0.00    +0.155 HD
ATOM     14  C   LIG    1        4.713   1.882  -1.790  0.00  0.00    +0.219 C 
ATOM     15  O   LIG    1        5.485   2.608  -2.421  0.00  0.00    -0.275 OA
ATOM     16  C   LIG    1        2.599  -1.647   0.215  0.00  0.00    -0.002 A 
ATOM     17  C   LIG    1        3.404   2.407  -1.291  0.00  0.00    +0.118 C 
ENDBRANCH   1  16
BRANCH   2  18
ATOM     18  C   LIG    1       -0.956  -2.047   1.519  0.00  0.00    +0.001 A 
ATOM     19  C   LIG    1       -1.819  -0.952   1.342  0.00  0.00    +0.112 A 
ATOM     20  C   LIG    1       -2.905  -0.762   2.208  0.00  0.00    +0.029 A 
ATOM     21  C   LIG    1       -3.152  -1.679   3.230  0.00  0.00    +0.002 A 
ATOM     22  C   LIG    1       -2.313  -2.779   3.398  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1       -1.217  -2.959   2.552  0.00  0.00    +0.010 A 
BRANCH  19  24
ATOM     24  S   LIG    1       -1.518   0.200   0.021  0.00  0.00    +0.059 S 
ATOM     25  O   LIG    1       -0.475   1.096   0.478  0.00  0.00    -0.153 OA
ATOM     26  O   LIG    1       -1.399  -0.530  -1.221  0.00  0.00    -0.153 OA
BRANCH  24  27
ATOM     27  N   LIG    1       -2.903   1.157  -0.057  0.00  0.00    -0.185 NA
ATOM     28  H   LIG    1       -2.652   2.137   0.080  0.00  0.00    +0.149 HD
BRANCH  27  29
ATOM     29  C   LIG    1       -4.041   0.900  -0.975  0.00  0.00    +0.032 C 
ATOM     30  C   LIG    1       -4.527  -0.551  -0.939  0.00  0.00    +0.029 C 
ATOM     31  C   LIG    1       -3.663   1.321  -2.400  0.00  0.00    +0.029 C 
ATOM     32  C   LIG    1       -5.191   1.803  -0.488  0.00  0.00    +0.029 C 
ENDBRANCH  27  29
ENDBRANCH  24  27
ENDBRANCH  19  24
ENDBRANCH   2  18
TORSDOF 5