REMARK  Name = BDB045038
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.500  -0.145  -0.880  0.00  0.00    +0.044 A 
ATOM      2  C   LIG    1       -1.312   0.371   0.186  0.00  0.00    +0.024 A 
ATOM      3  C   LIG    1       -2.300   1.234  -0.250  0.00  0.00    -0.004 A 
ATOM      4  S   LIG    1       -2.232   1.441  -1.948  0.00  0.00    -0.100 S 
ATOM      5  C   LIG    1       -0.947   0.329  -2.099  0.00  0.00    +0.058 A 
ENDROOT
BRANCH   1   7
ATOM      6  O   LIG    1        0.637  -2.084  -1.513  0.00  0.00    -0.270 OA
ATOM      7  C   LIG    1        0.604  -1.100  -0.778  0.00  0.00    +0.247 C 
ATOM      8  N   LIG    1        1.603  -0.841   0.166  0.00  0.00    -0.295 N 
ATOM      9  C   LIG    1        1.870   0.510   0.685  0.00  0.00    +0.127 C 
ATOM     10  C   LIG    1        3.204   0.628   1.437  0.00  0.00    +0.127 C 
ATOM     11  N   LIG    1        4.329   0.066   0.685  0.00  0.00    -0.294 N 
ATOM     12  C   LIG    1        5.619   0.493   1.022  0.00  0.00    +0.253 C 
ATOM     13  O   LIG    1        5.787   1.243   1.986  0.00  0.00    -0.269 OA
ATOM     14  C   LIG    1        4.046  -1.137  -0.115  0.00  0.00    +0.127 C 
ATOM     15  C   LIG    1        2.714  -1.793   0.274  0.00  0.00    +0.127 C 
BRANCH  12  16
ATOM     16  C   LIG    1        6.752   0.007   0.248  0.00  0.00    +0.074 A 
ATOM     17  S   LIG    1        6.801   0.142  -1.459  0.00  0.00    -0.092 S 
ATOM     18  C   LIG    1        8.367  -0.541  -1.535  0.00  0.00    +0.046 A 
ATOM     19  C   LIG    1        8.869  -0.821  -0.284  0.00  0.00    +0.008 A 
ATOM     20  C   LIG    1        7.945  -0.482   0.746  0.00  0.00    +0.021 A 
ENDBRANCH  12  16
ENDBRANCH   1   7
BRANCH   3  21
ATOM     21  C   LIG    1       -3.316   1.967   0.583  0.00  0.00    +0.100 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -4.736   1.758   0.071  0.00  0.00    +0.074 A 
ATOM     23  C   LIG    1       -5.423   0.455   0.271  0.00  0.00    +0.011 A 
ATOM     24  C   LIG    1       -6.709   0.329  -0.251  0.00  0.00    +0.050 A 
ATOM     25  C   LIG    1       -7.423  -0.868  -0.112  0.00  0.00    +0.014 A 
ATOM     26  C   LIG    1       -6.847  -1.945   0.559  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -5.564  -1.823   1.091  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -7.320   1.473  -0.945  0.00  0.00    +0.272 A 
ATOM     29  O   LIG    1       -8.447   1.405  -1.422  0.00  0.00    -0.266 OA
ATOM     30  N   LIG    1       -6.560   2.614  -1.013  0.00  0.00    -0.242 N 
ATOM     31  H   LIG    1       -6.961   3.412  -1.494  0.00  0.00    +0.192 HD
ATOM     32  C   LIG    1       -4.853  -0.627   0.952  0.00  0.00    +0.010 A 
ATOM     33  N   LIG    1       -5.298   2.767  -0.530  0.00  0.00    -0.175 NA
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 4