REMARK  Name = BDB035948
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.200   0.708   1.167  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.106   0.371   0.739  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -0.573   1.522   0.147  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1       -1.830   1.642  -0.429  0.00  0.00    +0.058 A 
ATOM      5  C   LIG    1       -2.684   0.508  -0.421  0.00  0.00    -0.007 A 
ATOM      6  C   LIG    1       -2.255  -0.698   0.190  0.00  0.00    +0.006 A 
ATOM      7  C   LIG    1       -2.981  -2.040   0.241  0.00  0.00    +0.023 C 
ATOM      8  C   LIG    1       -4.449  -2.154  -0.168  0.00  0.00    +0.013 C 
ATOM      9  C   LIG    1       -2.841  -2.631   1.655  0.00  0.00    +0.049 C 
ATOM     10  C   LIG    1       -1.471  -2.394   2.283  0.00  0.00    +0.229 C 
ATOM     11  O   LIG    1       -0.503  -1.909   1.351  0.00  0.00    -0.491 OA
ATOM     12  O   LIG    1        0.385   2.483   0.216  0.00  0.00    -0.353 OA
ATOM     13  C   LIG    1       -0.956  -0.741   0.774  0.00  0.00    +0.139 A 
ATOM     14  N   LIG    1        1.503   1.972   0.857  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   5  15
ATOM     15  C   LIG    1       -3.978   0.698  -1.089  0.00  0.00    -0.017 A 
ATOM     16  C   LIG    1       -5.085   1.194  -0.382  0.00  0.00    +0.008 A 
ATOM     17  C   LIG    1       -6.302   1.419  -1.028  0.00  0.00    +0.001 A 
ATOM     18  C   LIG    1       -6.424   1.164  -2.393  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1       -5.330   0.690  -3.113  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -4.113   0.464  -2.467  0.00  0.00    +0.008 A 
ENDBRANCH   5  15
BRANCH   1  21
ATOM     21  N   LIG    1        2.048  -0.178   1.816  0.00  0.00    -0.196 N 
ATOM     22  H   LIG    1        1.784  -1.162   1.830  0.00  0.00    +0.175 HD
BRANCH  21  23
ATOM     23  S   LIG    1        3.679   0.088   2.064  0.00  0.00    +0.081 S 
ATOM     24  O   LIG    1        3.792   1.239   2.935  0.00  0.00    -0.150 OA
ATOM     25  O   LIG    1        4.233  -1.190   2.473  0.00  0.00    -0.150 OA
BRANCH  23  27
ATOM     26  C   LIG    1        4.021  -0.426  -0.609  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1        4.332   0.434   0.455  0.00  0.00    +0.191 A 
ATOM     28  C   LIG    1        5.160   1.536   0.222  0.00  0.00    +0.150 A 
ATOM     29  C   LIG    1        5.654   1.782  -1.066  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1        5.299   0.953  -2.129  0.00  0.00    +0.007 A 
ATOM     31  C   LIG    1        4.479  -0.149  -1.902  0.00  0.00    +0.048 A 
BRANCH  26  33
ATOM     32  C   LIG    1        3.963  -2.733  -0.535  0.00  0.00    +0.277 C 
ATOM     33  O   LIG    1        3.215  -1.520  -0.420  0.00  0.00    -0.493 OA
ENDBRANCH  26  33
BRANCH  28  34
ATOM     34  O   LIG    1        5.612   2.329   1.239  0.00  0.00    -0.493 OA
ATOM     35  C   LIG    1        4.978   3.610   1.216  0.00  0.00    +0.277 C 
ENDBRANCH  28  34
ENDBRANCH  23  27
ENDBRANCH  21  23
ENDBRANCH   1  21
TORSDOF 6