REMARK  Name = BDB046950
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.632   1.269  -0.246  0.00  0.00    +0.035 C 
ATOM      2  C   LIG    1       -2.736   0.538  -0.046  0.00  0.00    +0.089 C 
ATOM      3  C   LIG    1       -4.086   1.148   0.036  0.00  0.00    +0.242 C 
ATOM      4  O   LIG    1       -4.351   2.333  -0.064  0.00  0.00    -0.278 OA
ATOM      5  S   LIG    1       -5.261  -0.120   0.307  0.00  0.00    +0.013 S 
ATOM      6  C   LIG    1       -4.022  -1.359   0.321  0.00  0.00    +0.284 C 
ATOM      7  O   LIG    1       -4.247  -2.546   0.491  0.00  0.00    -0.262 OA
ATOM      8  N   LIG    1       -2.789  -0.813   0.118  0.00  0.00    -0.273 N 
ATOM      9  H   LIG    1       -1.971  -1.407   0.114  0.00  0.00    +0.156 HD
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1        2.324  -0.338  -0.461  0.00  0.00    +0.120 A 
ATOM     11  C   LIG    1        1.949   0.479   0.605  0.00  0.00    +0.046 A 
ATOM     12  C   LIG    1        0.653   1.006   0.667  0.00  0.00    +0.011 A 
ATOM     13  C   LIG    1       -0.279   0.714  -0.333  0.00  0.00    -0.023 A 
ATOM     14  C   LIG    1        0.100  -0.097  -1.406  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        1.394  -0.621  -1.464  0.00  0.00    +0.046 A 
BRANCH  10  17
ATOM     16  C   LIG    1        4.540  -0.645   0.343  0.00  0.00    +0.277 C 
ATOM     17  O   LIG    1        3.550  -0.915  -0.641  0.00  0.00    -0.495 OA
ENDBRANCH  10  17
ENDBRANCH   1  13
TORSDOF 2