REMARK  Name = BDB044935
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.837   1.585  -0.397  0.00  0.00    -0.042 A 
ATOM      2  C   LIG    1        1.974   0.651  -0.992  0.00  0.00    +0.011 A 
ATOM      3  C   LIG    1        0.610   0.621  -0.665  0.00  0.00    -0.005 A 
ATOM      4  C   LIG    1       -0.295  -0.386  -1.312  0.00  0.00    +0.042 C 
ATOM      5  C   LIG    1       -1.757  -0.011  -1.107  0.00  0.00    +0.049 C 
ATOM      6  C   LIG    1       -1.966   0.388   0.355  0.00  0.00    +0.178 C 
ATOM      7  O   LIG    1       -1.194   1.562   0.675  0.00  0.00    -0.488 OA
ATOM      8  C   LIG    1        0.117   1.516   0.287  0.00  0.00    +0.124 A 
ATOM      9  C   LIG    1        0.963   2.452   0.877  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1        2.317   2.485   0.542  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1  11
ATOM     11  C   LIG    1        4.308   1.608  -0.746  0.00  0.00    +0.083 C 
BRANCH  11  15
ATOM     12  O   LIG    1        6.983  -1.398   2.507  0.00  0.00    -0.260 OA
ATOM     13  C   LIG    1        6.404  -0.882   1.567  0.00  0.00    +0.291 A 
ATOM     14  S   LIG    1        5.546   0.663   1.626  0.00  0.00    -0.028 S 
ATOM     15  C   LIG    1        5.095   0.530  -0.070  0.00  0.00    +0.058 A 
ATOM     16  C   LIG    1        5.598  -0.603  -0.589  0.00  0.00    +0.204 A 
ATOM     17  N   LIG    1        6.298  -1.365   0.290  0.00  0.00    -0.287 N 
ATOM     18  H   LIG    1        6.721  -2.242   0.028  0.00  0.00    +0.172 HD
BRANCH  16  19
ATOM     19  O   LIG    1        5.502  -1.081  -1.855  0.00  0.00    -0.493 OA
ATOM     20  H   LIG    1        4.979  -0.461  -2.389  0.00  0.00    +0.294 HD
ENDBRANCH  16  19
ENDBRANCH  11  15
ENDBRANCH   1  11
BRANCH   6  21
ATOM     21  C   LIG    1       -3.434   0.734   0.658  0.00  0.00    +0.079 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.369  -0.449   0.600  0.00  0.00    -0.044 A 
ATOM     23  C   LIG    1       -5.277  -0.589  -0.458  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -6.133  -1.689  -0.515  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -6.092  -2.659   0.485  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -5.195  -2.529   1.543  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -4.338  -1.429   1.602  0.00  0.00    +0.004 A 
ENDBRANCH  21  22
ENDBRANCH   6  21
TORSDOF 5