REMARK  Name = BDB046887
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.844   0.171  -3.365  0.00  0.00    +0.250 C 
ATOM      2  N   LIG    1        0.049   1.200  -3.198  0.00  0.00    -0.261 N 
ATOM      3  H   LIG    1        0.247   1.750  -4.022  0.00  0.00    +0.157 HD
ATOM      4  O   LIG    1       -1.271  -0.101  -4.486  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.386  -0.722  -0.041  0.00  0.00    +0.089 A 
ATOM      6  C   LIG    1       -1.930   0.042  -1.117  0.00  0.00    +0.040 A 
ATOM      7  C   LIG    1       -1.347  -0.606  -2.211  0.00  0.00    +0.039 A 
ATOM      8  C   LIG    1       -1.290  -2.003  -2.257  0.00  0.00    +0.013 A 
ATOM      9  C   LIG    1       -1.775  -2.757  -1.186  0.00  0.00    +0.003 A 
ATOM     10  C   LIG    1       -2.321  -2.118  -0.071  0.00  0.00    +0.027 A 
BRANCH   5  12
ATOM     11  C   LIG    1       -1.669   0.715   2.239  0.00  0.00    +0.200 C 
ATOM     12  S   LIG    1       -3.087   0.109   1.363  0.00  0.00    -0.006 S 
ATOM     13  O   LIG    1       -3.834   1.245   0.859  0.00  0.00    -0.170 OA
ATOM     14  O   LIG    1       -3.728  -0.894   2.194  0.00  0.00    -0.170 OA
ENDBRANCH   5  12
ENDBRANCH   1   7
BRANCH   2  15
ATOM     15  C   LIG    1        0.855   1.394  -2.113  0.00  0.00    +0.165 A 
ATOM     16  S   LIG    1        1.892   2.741  -2.237  0.00  0.00    -0.060 S 
ATOM     17  C   LIG    1        2.518   2.375  -0.681  0.00  0.00    +0.078 A 
ATOM     18  C   LIG    1        1.910   1.235  -0.185  0.00  0.00    +0.098 A 
ATOM     19  N   LIG    1        0.946   0.683  -1.020  0.00  0.00    -0.223 NA
BRANCH  18  20
ATOM     20  C   LIG    1        2.240   0.643   1.107  0.00  0.00    +0.090 A 
ATOM     21  N   LIG    1        2.960   1.405   1.969  0.00  0.00    -0.253 NA
ATOM     22  C   LIG    1        3.257   0.863   3.171  0.00  0.00    +0.111 A 
ATOM     23  C   LIG    1        2.868  -0.407   3.562  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        2.131  -1.174   2.667  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1        1.810  -0.645   1.420  0.00  0.00    +0.030 A 
ENDBRANCH  18  20
ENDBRANCH   2  15
TORSDOF 4