REMARK  Name = BDB046898
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.057   0.339   0.192  0.00  0.00    +0.250 C 
ATOM      2  N   LIG    1       -0.455   0.121   1.450  0.00  0.00    -0.261 N 
ATOM      3  H   LIG    1        0.118  -0.234   2.198  0.00  0.00    +0.157 HD
ATOM      4  O   LIG    1       -0.494   0.885  -0.755  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        4.095  -0.937  -0.414  0.00  0.00    +0.088 A 
ATOM      6  C   LIG    1        3.636   0.243  -1.006  0.00  0.00    +0.027 A 
ATOM      7  C   LIG    1        2.313   0.641  -0.802  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        1.461  -0.123   0.008  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1        1.933  -1.305   0.600  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        3.255  -1.708   0.395  0.00  0.00    +0.027 A 
BRANCH   5  11
ATOM     11  S   LIG    1        5.784  -1.435  -0.670  0.00  0.00    -0.003 S 
ATOM     12  O   LIG    1        6.582  -0.224  -0.631  0.00  0.00    -0.169 OA
ATOM     13  O   LIG    1        6.061  -2.529   0.242  0.00  0.00    -0.169 OA
BRANCH  11  15
ATOM     14  C   LIG    1        4.932  -3.277  -2.541  0.00  0.00    +0.028 C 
ATOM     15  C   LIG    1        5.819  -2.067  -2.335  0.00  0.00    +0.168 C 
ENDBRANCH  11  15
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  C   LIG    1       -1.736   0.464   1.785  0.00  0.00    +0.165 A 
ATOM     17  S   LIG    1       -2.124   0.171   3.421  0.00  0.00    -0.060 S 
ATOM     18  C   LIG    1       -3.705   0.771   3.129  0.00  0.00    +0.078 A 
ATOM     19  C   LIG    1       -3.829   1.151   1.804  0.00  0.00    +0.098 A 
ATOM     20  N   LIG    1       -2.684   0.964   1.040  0.00  0.00    -0.223 NA
BRANCH  19  21
ATOM     21  C   LIG    1       -5.056   1.706   1.238  0.00  0.00    +0.090 A 
ATOM     22  N   LIG    1       -6.122   1.828   2.072  0.00  0.00    -0.253 NA
ATOM     23  C   LIG    1       -7.257   2.341   1.548  0.00  0.00    +0.111 A 
ATOM     24  C   LIG    1       -7.388   2.741   0.228  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -6.289   2.609  -0.610  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -5.104   2.083  -0.102  0.00  0.00    +0.030 A 
ENDBRANCH  19  21
ENDBRANCH   2  16
TORSDOF 5