REMARK  Name = BDB046818
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.145   3.198  -0.603  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -0.283   3.431  -1.585  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.928   2.147  -0.051  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1       -1.313   1.083  -0.864  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -2.037   0.009  -0.322  0.00  0.00    -0.024 A 
ATOM      6  C   LIG    1       -2.371  -1.177  -1.179  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1       -3.678  -1.787  -0.726  0.00  0.00    +0.101 C 
ATOM      8  C   LIG    1       -3.657  -2.094   0.753  0.00  0.00    +0.220 C 
ATOM      9  N   LIG    1       -3.076  -1.128   1.573  0.00  0.00    -0.274 N 
ATOM     10  C   LIG    1       -3.200  -1.285   3.015  0.00  0.00    +0.138 C 
ATOM     11  O   LIG    1       -4.212  -3.108   1.179  0.00  0.00    -0.275 OA
ATOM     12  C   LIG    1       -2.369  -0.008   1.043  0.00  0.00    +0.039 A 
ATOM     13  C   LIG    1       -1.966   1.067   1.846  0.00  0.00    +0.025 A 
ATOM     14  C   LIG    1       -1.252   2.139   1.301  0.00  0.00    +0.026 A 
ENDBRANCH   1   3
BRANCH   1  15
ATOM     15  S   LIG    1        1.478   3.331  -0.148  0.00  0.00    +0.072 S 
ATOM     16  O   LIG    1        2.079   4.274  -1.069  0.00  0.00    -0.150 OA
ATOM     17  O   LIG    1        1.565   3.521   1.284  0.00  0.00    -0.150 OA
BRANCH  15  21
ATOM     18  C   LIG    1        3.156  -0.805  -1.145  0.00  0.00    +0.008 A 
ATOM     19  C   LIG    1        3.076   0.183  -2.134  0.00  0.00    +0.016 A 
ATOM     20  C   LIG    1        2.574   1.451  -1.831  0.00  0.00    +0.030 A 
ATOM     21  C   LIG    1        2.132   1.721  -0.533  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1        2.216   0.747   0.466  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1        2.718  -0.518   0.153  0.00  0.00    +0.016 A 
BRANCH  18  25
ATOM     24  C   LIG    1        5.140  -2.566  -0.398  0.00  0.00    +0.090 C 
ATOM     25  S   LIG    1        3.778  -2.417  -1.586  0.00  0.00    -0.129 S 
ENDBRANCH  18  25
ENDBRANCH  15  21
ENDBRANCH   1  15
TORSDOF 4