REMARK  Name = BDB046814
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.792  -1.992   0.222  0.00  0.00    +0.144 A 
ATOM      2  C   LIG    1        0.326  -1.239   0.594  0.00  0.00    +0.090 A 
ATOM      3  C   LIG    1        0.186   0.110   0.904  0.00  0.00    +0.033 A 
ATOM      4  C   LIG    1       -1.084   0.705   0.885  0.00  0.00    -0.023 A 
ATOM      5  C   LIG    1       -1.225   2.175   1.151  0.00  0.00    +0.046 C 
ATOM      6  C   LIG    1       -2.548   2.450   1.828  0.00  0.00    +0.101 C 
ATOM      7  C   LIG    1       -3.697   1.866   1.040  0.00  0.00    +0.220 C 
ATOM      8  N   LIG    1       -3.495   0.592   0.510  0.00  0.00    -0.274 N 
ATOM      9  C   LIG    1       -4.631  -0.088  -0.095  0.00  0.00    +0.138 C 
ATOM     10  O   LIG    1       -4.766   2.474   0.969  0.00  0.00    -0.275 OA
ATOM     11  C   LIG    1       -2.219  -0.049   0.538  0.00  0.00    +0.043 A 
ATOM     12  C   LIG    1       -2.060  -1.404   0.210  0.00  0.00    +0.071 A 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1       -1.169  -3.713  -1.307  0.00  0.00    +0.277 C 
ATOM     14  O   LIG    1       -0.590  -3.320  -0.063  0.00  0.00    -0.493 OA
ENDBRANCH   1  14
BRANCH   2  15
ATOM     15  N   LIG    1        1.626  -1.832   0.550  0.00  0.00    -0.213 N 
ATOM     16  H   LIG    1        1.632  -2.826   0.794  0.00  0.00    +0.174 HD
BRANCH  15  17
ATOM     17  S   LIG    1        2.491  -1.644  -0.899  0.00  0.00    +0.072 S 
ATOM     18  O   LIG    1        3.528  -2.655  -0.887  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        1.568  -1.536  -2.010  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.289  -0.076  -0.663  0.00  0.00    +0.108 A 
ATOM     21  C   LIG    1        4.339   0.024   0.255  0.00  0.00    +0.029 A 
ATOM     22  C   LIG    1        4.970   1.253   0.443  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        4.557   2.369  -0.288  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1        3.515   2.261  -1.212  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        2.879   1.035  -1.406  0.00  0.00    +0.029 A 
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   2  15
TORSDOF 4