REMARK  Name = BDB039719
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.974  -1.796  -0.934  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.424  -2.411  -1.518  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.405  -0.817  -0.111  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.080   0.015   0.475  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.043  -0.876  -0.071  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        1.703   0.159   0.542  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.037  -0.094   0.464  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.259  -1.290  -0.195  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.582  -1.714  -0.360  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.615  -0.899   0.144  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        5.389   0.330   0.802  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        4.047   0.725   0.972  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.975  -1.792  -0.535  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        6.453   1.096   1.302  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        6.182   2.421   1.859  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        7.781   0.920   0.715  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.610  -2.060  -1.071  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -3.096  -2.360   0.256  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.729  -3.026  -2.145  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.315   0.133  -1.096  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.240  -0.526  -1.690  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -2.621   0.024  -2.825  0.00  0.00    +0.032 A 
ATOM     23  C   LIG    1       -3.074   1.233  -3.354  0.00  0.00    +0.002 A 
ATOM     24  C   LIG    1       -4.153   1.888  -2.764  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -4.779   1.333  -1.647  0.00  0.00    +0.047 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -5.012  -0.409  -0.055  0.00  0.00    -0.490 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -4.711   0.263   1.177  0.00  0.00    +0.229 C 
BRANCH  27  29
ATOM     28  C   LIG    1       -6.913  -0.452   2.204  0.00  0.00    +0.007 C 
ATOM     29  C   LIG    1       -5.396  -0.476   2.324  0.00  0.00    +0.038 C 
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 7