REMARK  Name = BDB006848
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.805  -1.435   0.564  0.00  0.00    +0.107 A 
ATOM      2  C   LIG    1        2.544  -0.843   0.426  0.00  0.00    +0.052 A 
ATOM      3  C   LIG    1        1.912  -0.940  -0.801  0.00  0.00    +0.041 A 
ATOM      4  N   LIG    1        0.667  -0.421  -1.202  0.00  0.00    -0.270 N 
ATOM      5  C   LIG    1        0.383  -0.902  -2.565  0.00  0.00    +0.118 C 
ATOM      6  C   LIG    1        1.644  -1.608  -3.079  0.00  0.00    +0.056 C 
ATOM      7  C   LIG    1       -0.147   0.412  -0.439  0.00  0.00    +0.234 C 
ATOM      8  O   LIG    1        0.191   0.871   0.653  0.00  0.00    -0.274 OA
ATOM      9  C   LIG    1        2.502  -1.641  -1.856  0.00  0.00    -0.024 A 
ATOM     10  C   LIG    1        3.746  -2.243  -1.723  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        4.403  -2.138  -0.497  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1  12
ATOM     12  S   LIG    1        4.637  -1.346   2.133  0.00  0.00    +0.058 S 
ATOM     13  O   LIG    1        3.638  -1.376   3.176  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1        5.733  -2.291   2.105  0.00  0.00    -0.153 OA
BRANCH  12  16
ATOM     15  C   LIG    1        4.525   1.373   2.048  0.00  0.00    +0.127 C 
ATOM     16  N   LIG    1        5.340   0.171   2.099  0.00  0.00    -0.193 NA
ATOM     17  H   LIG    1        6.303   0.197   1.772  0.00  0.00    +0.148 HD
ENDBRANCH  12  16
ENDBRANCH   1  12
BRANCH   7  18
ATOM     18  C   LIG    1       -1.518   0.730  -1.083  0.00  0.00    +0.181 C 
BRANCH  18  19
ATOM     19  N   LIG    1       -2.406   1.514  -0.205  0.00  0.00    -0.291 NA
ATOM     20  C   LIG    1       -2.860   0.762   0.987  0.00  0.00    +0.103 C 
ATOM     21  C   LIG    1       -4.329   0.262   0.908  0.00  0.00    +0.065 C 
ATOM     22  C   LIG    1       -4.718  -0.483   2.183  0.00  0.00    +0.025 C 
ATOM     23  N   LIG    1       -5.312   1.339   0.680  0.00  0.00    -0.311 NA
ATOM     24  H   LIG    1       -6.103   0.959   0.163  0.00  0.00    +0.122 HD
ATOM     25  C   LIG    1       -4.724   2.469  -0.057  0.00  0.00    +0.096 C 
ATOM     26  C   LIG    1       -3.539   2.074  -0.961  0.00  0.00    +0.100 C 
ENDBRANCH  18  19
ENDBRANCH   7  18
TORSDOF 4