REMARK  Name = BDB002129
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.585   0.083  -3.899  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -0.455   0.092  -2.908  0.00  0.00    -0.024 A 
ATOM      3  C   LIG    1       -0.471   0.827  -1.706  0.00  0.00    +0.109 A 
ATOM      4  C   LIG    1        0.634   0.799  -0.839  0.00  0.00    +0.039 A 
ATOM      5  C   LIG    1        1.743   0.017  -1.153  0.00  0.00    +0.005 A 
ATOM      6  C   LIG    1        1.785  -0.708  -2.343  0.00  0.00    +0.010 A 
ATOM      7  C   LIG    1        0.691  -0.671  -3.209  0.00  0.00    +0.006 A 
ENDROOT
BRANCH   5   8
ATOM      8  C   LIG    1        2.899   0.001  -0.227  0.00  0.00    +0.100 A 
ATOM      9  C   LIG    1        3.233  -1.271   0.510  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.368  -1.248   1.337  0.00  0.00    +0.030 A 
ATOM     11  C   LIG    1        4.746  -2.387   2.053  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        3.983  -3.550   1.955  0.00  0.00    +0.001 A 
ATOM     13  C   LIG    1        2.843  -3.573   1.150  0.00  0.00    +0.001 A 
ATOM     14  C   LIG    1        5.094  -0.005   1.426  0.00  0.00    +0.186 A 
ATOM     15  N   LIG    1        4.643   1.081   0.718  0.00  0.00    -0.196 N 
ATOM     16  C   LIG    1        5.516   2.097   1.017  0.00  0.00    +0.152 A 
ATOM     17  N   LIG    1        6.438   1.649   1.850  0.00  0.00    -0.132 NA
ATOM     18  C   LIG    1        5.392   3.458   0.459  0.00  0.00    +0.090 C 
ATOM     19  N   LIG    1        6.171   0.320   2.108  0.00  0.00    -0.127 NA
ATOM     20  C   LIG    1        2.462  -2.436   0.431  0.00  0.00    +0.011 A 
ATOM     21  N   LIG    1        3.559   1.123  -0.112  0.00  0.00    -0.163 NA
ENDBRANCH   5   8
BRANCH   3  22
ATOM     22  S   LIG    1       -1.847   1.834  -1.172  0.00  0.00    +0.059 S 
ATOM     23  O   LIG    1       -2.941   1.751  -2.110  0.00  0.00    -0.153 OA
ATOM     24  O   LIG    1       -1.301   3.108  -0.758  0.00  0.00    -0.153 OA
BRANCH  22  25
ATOM     25  N   LIG    1       -2.307   1.044   0.229  0.00  0.00    -0.183 NA
ATOM     26  H   LIG    1       -2.431   1.660   1.031  0.00  0.00    +0.149 HD
BRANCH  25  27
ATOM     27  C   LIG    1       -3.135  -0.162   0.150  0.00  0.00    +0.103 C 
ATOM     28  C   LIG    1       -2.362  -1.308   0.811  0.00  0.00    +0.031 C 
BRANCH  27  29
ATOM     29  C   LIG    1       -4.500   0.098   0.761  0.00  0.00    -0.029 A 
ATOM     30  C   LIG    1       -5.534   0.571  -0.065  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -6.798   0.851   0.458  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -7.046   0.673   1.815  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -6.028   0.222   2.652  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -4.762  -0.057   2.131  0.00  0.00    +0.005 A 
ENDBRANCH  27  29
ENDBRANCH  25  27
ENDBRANCH  22  25
ENDBRANCH   3  22
TORSDOF 5