REMARK  Name = BDB039761
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.657   0.073  -0.781  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        0.964   0.884   0.313  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.216   1.246   0.897  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.498  -0.451  -1.494  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -5.305   0.134  -0.289  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1       -4.063   0.564   0.220  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1       -2.893   0.160  -0.428  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1       -2.865  -0.636  -1.561  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -1.496  -0.802  -1.888  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.769  -0.102  -0.943  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -4.086  -1.062  -2.095  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.627   0.486  -0.046  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -5.276  -0.665  -1.453  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -7.724  -0.254   0.011  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -6.517   0.518   0.304  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -6.499   1.192   1.602  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1        2.488   1.351   0.752  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1        3.092   2.028  -0.371  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.320   2.046   2.014  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.292  -0.182   1.130  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        4.375  -0.667   0.399  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1        4.934  -1.905   0.740  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1        4.449  -2.627   1.832  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1        3.394  -2.122   2.587  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1        2.814  -0.903   2.239  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1        4.856   0.014  -0.686  0.00  0.00    -0.487 OA
BRANCH  26  27
ATOM     27  C   LIG    1        6.252   0.371  -0.570  0.00  0.00    +0.174 C 
ATOM     28  C   LIG    1        6.583   1.607   0.223  0.00  0.00    +0.048 C 
ATOM     29  C   LIG    1        6.628   1.646  -1.276  0.00  0.00    +0.048 C 
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6