REMARK  Name = BDB039280
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1        0.520   3.155  -0.674  0.00  0.00    -0.118 S 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        1.834   1.996  -0.344  0.00  0.00    +0.009 A 
ATOM      3  C   LIG    1        1.573   0.682   0.054  0.00  0.00    +0.021 A 
ATOM      4  C   LIG    1        2.622  -0.216   0.308  0.00  0.00    -0.008 A 
ATOM      5  C   LIG    1        2.310  -1.625   0.728  0.00  0.00    +0.047 C 
ATOM      6  C   LIG    1        3.948   0.231   0.205  0.00  0.00    +0.125 A 
ATOM      7  C   LIG    1        4.211   1.541  -0.199  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1        3.159   2.422  -0.463  0.00  0.00    +0.018 A 
BRANCH   6   9
ATOM      9  O   LIG    1        4.935  -0.686   0.449  0.00  0.00    -0.478 OA
BRANCH   9  10
ATOM     10  C   LIG    1        6.051  -0.218   1.213  0.00  0.00    +0.278 C 
ATOM     11  C   LIG    1        7.279  -0.217   0.308  0.00  0.00    +0.064 C 
BRANCH  10  12
ATOM     12  C   LIG    1        6.278  -1.157   2.396  0.00  0.00    +0.346 C 
ATOM     13  O   LIG    1        7.347  -1.609   2.779  0.00  0.00    -0.247 OA
BRANCH  12  14
ATOM     14  O   LIG    1        5.151  -1.437   3.085  0.00  0.00    -0.478 OA
ATOM     15  H   LIG    1        5.447  -2.039   3.798  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   6   9
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  C   LIG    1       -0.219   2.396  -2.165  0.00  0.00    +0.139 C 
BRANCH  16  19
ATOM     17  C   LIG    1       -3.354   0.334  -1.233  0.00  0.00    +0.132 A 
ATOM     18  S   LIG    1       -2.880   1.986  -1.382  0.00  0.00    -0.050 S 
ATOM     19  C   LIG    1       -1.316   1.438  -1.837  0.00  0.00    +0.113 A 
ATOM     20  N   LIG    1       -1.209   0.128  -1.893  0.00  0.00    -0.145 NA
ATOM     21  N   LIG    1       -2.380  -0.505  -1.537  0.00  0.00    -0.141 NA
BRANCH  17  26
ATOM     22  C   LIG    1       -8.656  -1.460   0.332  0.00  0.00    +0.044 C 
ATOM     23  C   LIG    1       -7.284  -0.984  -0.043  0.00  0.00    -0.050 A 
ATOM     24  C   LIG    1       -6.307  -1.893  -0.459  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -5.038  -1.443  -0.837  0.00  0.00    +0.011 A 
ATOM     26  C   LIG    1       -4.710  -0.076  -0.824  0.00  0.00    +0.009 A 
ATOM     27  C   LIG    1       -5.705   0.827  -0.416  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1       -6.977   0.379  -0.037  0.00  0.00    +0.004 A 
ENDBRANCH  17  26
ENDBRANCH  16  19
ENDBRANCH   1  16
TORSDOF 8