REMARK  Name = BDB039778
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.339   1.852   0.746  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.860   2.419   0.297  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1       -1.263   2.173  -0.597  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        0.715   1.954   1.904  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.194  -1.547  -2.289  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        3.816  -0.981  -1.057  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        2.674  -0.178  -1.022  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        1.891   0.117  -2.125  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        0.851   0.958  -1.649  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.050   1.124  -0.287  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        2.265  -0.419  -3.363  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        2.171   0.426   0.087  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        3.410  -1.236  -3.420  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.240  -2.490  -1.285  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.335  -2.362  -2.427  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        5.130  -3.602  -3.183  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.928   3.220   1.281  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -1.249   4.354   1.867  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.126   3.419   0.487  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.317   2.049   2.547  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -2.958   0.852   2.224  0.00  0.00    +0.148 A 
ATOM     22  C   LIG    1       -3.251  -0.074   3.227  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -2.927   0.213   4.554  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -2.302   1.418   4.879  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -1.993   2.338   3.877  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1       -3.252   0.545   0.921  0.00  0.00    -0.482 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -4.668   0.583   0.599  0.00  0.00    +0.224 C 
ATOM     28  C   LIG    1       -5.006   0.724  -0.890  0.00  0.00    +0.206 C 
ATOM     29  O   LIG    1       -5.812  -0.477  -0.874  0.00  0.00    -0.372 OA
ATOM     30  C   LIG    1       -5.389  -0.764   0.478  0.00  0.00    +0.206 C 
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6