REMARK  Name = BDB051368
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.261  -1.507   1.428  0.00  0.00    +0.009 A 
ATOM      2  C   LIG    1        2.499  -2.541   0.878  0.00  0.00    +0.018 A 
ATOM      3  C   LIG    1        1.100  -2.472   0.876  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        0.451  -1.371   1.434  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        1.215  -0.345   1.994  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        2.611  -0.412   1.998  0.00  0.00    +0.018 A 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1        5.040  -1.575   1.442  0.00  0.00    -0.111 S 
BRANCH   7   8
ATOM      8  C   LIG    1        5.390  -1.471  -0.363  0.00  0.00    +0.160 C 
BRANCH   8   9
ATOM      9  C   LIG    1        6.866  -1.746  -0.619  0.00  0.00    +0.318 C 
ATOM     10  O   LIG    1        7.816  -1.568   0.125  0.00  0.00    -0.250 OA
BRANCH   9  11
ATOM     11  O   LIG    1        7.084  -2.220  -1.868  0.00  0.00    -0.480 OA
ATOM     12  H   LIG    1        8.057  -2.341  -1.899  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  C   LIG    1        4.977  -0.140  -1.013  0.00  0.00    +0.026 C 
BRANCH  13  14
ATOM     14  C   LIG    1        5.613   1.116  -0.402  0.00  0.00    +0.001 C 
BRANCH  14  16
ATOM     15  C   LIG    1        5.796   3.626  -0.557  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        5.175   2.374  -1.155  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  17
ATOM     17  O   LIG    1       -0.898  -1.167   1.495  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -1.780  -2.189   1.030  0.00  0.00    +0.232 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -2.043  -2.060  -0.471  0.00  0.00    +0.082 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.719  -0.738  -0.831  0.00  0.00    +0.232 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -4.026  -0.729  -0.257  0.00  0.00    -0.492 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -4.795   0.393  -0.430  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1       -6.052   0.385   0.216  0.00  0.00    -0.006 A 
ATOM     24  C   LIG    1       -6.458  -0.806   1.050  0.00  0.00    +0.048 C 
ATOM     25  C   LIG    1       -6.888   1.522   0.128  0.00  0.00    -0.044 A 
ATOM     26  C   LIG    1       -8.221   1.585   0.825  0.00  0.00    +0.044 C 
ATOM     27  C   LIG    1       -6.480   2.619  -0.645  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -5.252   2.608  -1.300  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -4.410   1.502  -1.189  0.00  0.00    +0.046 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 13