REMARK  Name = BDB039744
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.880  -2.037  -0.770  0.00  0.00    +0.270 C 
ATOM      2  N   LIG    1       -1.753  -1.507  -1.726  0.00  0.00    -0.181 N 
ATOM      3  H   LIG    1       -1.610  -0.578  -2.106  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.185  -2.993  -0.071  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        4.575   0.975   0.302  0.00  0.00    +0.030 A 
ATOM      6  C   LIG    1        3.687   0.038   0.864  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1        2.515  -0.365   0.183  0.00  0.00    +0.022 A 
ATOM      8  C   LIG    1        2.183   0.152  -1.064  0.00  0.00    -0.010 A 
ATOM      9  C   LIG    1        0.953  -0.403  -1.551  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.371  -1.300  -0.674  0.00  0.00    +0.076 A 
ATOM     11  C   LIG    1        3.055   1.100  -1.634  0.00  0.00    +0.011 A 
ATOM     12  S   LIG    1        1.343  -1.503   0.720  0.00  0.00    -0.084 S 
ATOM     13  C   LIG    1        4.216   1.495  -0.949  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        6.178   0.659   2.155  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        5.730   1.397   0.975  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        6.788   2.062   0.212  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -3.289  -2.067  -1.992  0.00  0.00    +0.075 S 
ATOM     18  O   LIG    1       -3.188  -3.460  -2.374  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -3.921  -1.118  -2.885  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -4.129  -1.956  -0.424  0.00  0.00    +0.116 A 
ATOM     21  C   LIG    1       -4.092  -0.793   0.375  0.00  0.00    +0.009 A 
ATOM     22  C   LIG    1       -4.807  -0.818   1.591  0.00  0.00    +0.010 A 
ATOM     23  C   LIG    1       -5.522  -1.946   1.998  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1       -5.540  -3.083   1.200  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -4.846  -3.091  -0.008  0.00  0.00    +0.029 A 
BRANCH  21  26
ATOM     26  C   LIG    1       -3.340   0.427   0.045  0.00  0.00    -0.016 A 
ATOM     27  C   LIG    1       -3.754   1.290  -0.979  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -3.010   2.428  -1.301  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -1.849   2.728  -0.592  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -1.437   1.899   0.447  0.00  0.00    +0.001 A 
ATOM     31  C   LIG    1       -2.182   0.762   0.769  0.00  0.00    +0.008 A 
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 5