REMARK  Name = BDB002881
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.052   1.039   0.775  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -2.090   0.149   1.056  0.00  0.00    +0.077 C 
ATOM      3  C   LIG    1       -0.663   0.552   1.155  0.00  0.00    +0.258 C 
ATOM      4  O   LIG    1       -0.258   1.683   0.922  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1        0.121  -0.533   1.508  0.00  0.00    -0.255 N 
ATOM      6  C   LIG    1       -0.524  -1.746   1.627  0.00  0.00    +0.121 C 
ATOM      7  S   LIG    1        0.144  -3.241   1.943  0.00  0.00    -0.027 S 
ATOM      8  S   LIG    1       -2.251  -1.530   1.368  0.00  0.00    -0.061 S 
ENDROOT
BRANCH   1  12
ATOM      9  C   LIG    1       -7.259   0.309   0.474  0.00  0.00    +0.162 A 
ATOM     10  C   LIG    1       -6.374  -0.340  -0.411  0.00  0.00    +0.162 A 
ATOM     11  C   LIG    1       -4.997  -0.101  -0.315  0.00  0.00    +0.057 A 
ATOM     12  C   LIG    1       -4.489   0.760   0.666  0.00  0.00    -0.020 A 
ATOM     13  C   LIG    1       -5.372   1.404   1.536  0.00  0.00    +0.012 A 
ATOM     14  C   LIG    1       -6.748   1.179   1.442  0.00  0.00    +0.050 A 
BRANCH   9  16
ATOM     15  C   LIG    1       -9.513   0.653   1.191  0.00  0.00    +0.277 C 
ATOM     16  O   LIG    1       -8.592   0.028   0.309  0.00  0.00    -0.491 OA
ENDBRANCH   9  16
BRANCH  10  17
ATOM     17  O   LIG    1       -6.951  -1.171  -1.340  0.00  0.00    -0.491 OA
ATOM     18  C   LIG    1       -6.089  -1.990  -2.115  0.00  0.00    +0.277 C 
ENDBRANCH  10  17
ENDBRANCH   1  12
BRANCH   5  19
ATOM     19  C   LIG    1        1.566  -0.332   1.662  0.00  0.00    +0.124 C 
BRANCH  19  20
ATOM     20  C   LIG    1        2.295  -0.419   0.323  0.00  0.00    +0.115 C 
BRANCH  20  21
ATOM     21  C   LIG    1        3.787  -0.213   0.499  0.00  0.00    +0.219 C 
ATOM     22  N   LIG    1        4.454  -0.238  -0.715  0.00  0.00    -0.285 N 
ATOM     23  H   LIG    1        3.884  -0.351  -1.545  0.00  0.00    +0.155 HD
ATOM     24  O   LIG    1        4.292  -0.052   1.604  0.00  0.00    -0.275 OA
BRANCH  22  25
ATOM     25  C   LIG    1        5.840  -0.103  -0.937  0.00  0.00    +0.033 A 
ATOM     26  C   LIG    1        6.785   0.033   0.084  0.00  0.00    +0.024 A 
ATOM     27  C   LIG    1        8.147   0.162  -0.216  0.00  0.00    +0.017 A 
ATOM     28  C   LIG    1        8.570   0.169  -1.548  0.00  0.00    +0.059 A 
ATOM     29  C   LIG    1        7.636   0.012  -2.574  0.00  0.00    +0.017 A 
ATOM     30  C   LIG    1        6.278  -0.119  -2.268  0.00  0.00    +0.024 A 
BRANCH  28  31
ATOM     31  C   LIG    1       10.000   0.302  -1.909  0.00  0.00    +0.337 C 
ATOM     32  O   LIG    1       10.513  -0.312  -2.827  0.00  0.00    -0.245 OA
BRANCH  31  33
ATOM     33  O   LIG    1       10.657   1.206  -1.153  0.00  0.00    -0.477 OA
ATOM     34  H   LIG    1       10.088   1.743  -0.570  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  28  31
ENDBRANCH  22  25
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH   5  19
TORSDOF 9