REMARK  Name = BDB039791
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.020   1.206  -0.394  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.696   2.165  -0.406  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.140   0.116  -0.394  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -0.537  -1.036  -0.294  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.255   0.504  -0.443  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        2.193  -0.466  -0.193  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.421   0.111  -0.287  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.298   1.452  -0.599  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.468   2.207  -0.734  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.708   1.561  -0.548  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.834   0.188  -0.245  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.639  -0.546  -0.099  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.904   1.702  -0.700  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        7.093  -0.405  -0.054  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        8.259   0.223  -0.676  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.179  -1.855   0.113  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.617   1.098  -0.854  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -2.663   0.222  -2.000  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.029   2.486  -0.907  0.00  0.00    -0.150 OA
BRANCH  17  29
ATOM     20  C   LIG    1       -8.186  -0.180  -1.105  0.00  0.00    +0.132 C 
ATOM     21  N   LIG    1       -6.971  -0.239  -0.329  0.00  0.00    -0.296 N 
ATOM     22  C   LIG    1       -5.758   0.292  -0.728  0.00  0.00    +0.249 C 
ATOM     23  O   LIG    1       -5.513   0.874  -1.764  0.00  0.00    -0.270 OA
ATOM     24  C   LIG    1       -4.810   0.053   0.372  0.00  0.00    +0.068 A 
ATOM     25  C   LIG    1       -5.520  -0.568   1.408  0.00  0.00    -0.016 A 
ATOM     26  C   LIG    1       -4.901  -0.886   2.605  0.00  0.00    +0.006 A 
ATOM     27  C   LIG    1       -3.550  -0.564   2.754  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1       -2.836   0.056   1.712  0.00  0.00    +0.029 A 
ATOM     29  C   LIG    1       -3.467   0.358   0.497  0.00  0.00    +0.121 A 
ATOM     30  C   LIG    1       -6.940  -0.792   1.007  0.00  0.00    +0.143 C 
ENDBRANCH  17  29
ENDBRANCH   1  17
TORSDOF 4