REMARK  Name = BDB039764
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.128   0.152  -0.437  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1       -0.269   0.935   0.711  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.551   1.194   1.252  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1       -1.070  -0.234  -1.112  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1        5.815  -0.524  -0.336  0.00  0.00    +0.033 A 
ATOM      6  C   LIG    1        4.667   0.024   0.272  0.00  0.00    +0.070 A 
ATOM      7  C   LIG    1        3.421  -0.203  -0.316  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.228  -0.931  -1.478  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        1.831  -0.915  -1.721  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1        1.253  -0.183  -0.700  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1        4.353  -1.471  -2.110  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1        2.229   0.251   0.163  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1        5.619  -1.253  -1.530  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1        7.241   0.290   1.515  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1        7.098  -0.318   0.193  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1        8.181  -1.215  -0.210  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
ENDBRANCH   1  10
BRANCH   2  17
ATOM     17  S   LIG    1       -1.688   1.618   1.225  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -1.357   2.260   2.482  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.207   2.377   0.112  0.00  0.00    -0.150 OA
BRANCH  17  20
ATOM     20  C   LIG    1       -2.722   0.233   1.618  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -4.095   0.235   1.352  0.00  0.00    +0.148 A 
ATOM     22  C   LIG    1       -4.862  -0.855   1.776  0.00  0.00    +0.048 A 
ATOM     23  C   LIG    1       -4.264  -1.962   2.385  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -2.893  -1.974   2.617  0.00  0.00    +0.002 A 
ATOM     25  C   LIG    1       -2.123  -0.872   2.250  0.00  0.00    +0.032 A 
BRANCH  21  26
ATOM     26  O   LIG    1       -4.710   1.339   0.839  0.00  0.00    -0.485 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -5.338   1.250  -0.464  0.00  0.00    +0.102 C 
ATOM     28  C   LIG    1       -5.422   2.708  -0.955  0.00  0.00    +0.055 C 
ATOM     29  C   LIG    1       -4.543   0.436  -1.496  0.00  0.00    +0.055 C 
ATOM     30  C   LIG    1       -6.777   0.723  -0.355  0.00  0.00    +0.055 C 
ENDBRANCH  26  27
ENDBRANCH  21  26
ENDBRANCH  17  20
ENDBRANCH   2  17
TORSDOF 6