REMARK  Name = BDB002899
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.215  -1.872  -0.423  0.00  0.00    +0.081 C 
ATOM      2  C   LIG    1        0.186  -3.284  -0.129  0.00  0.00    +0.208 C 
ATOM      3  O   LIG    1       -0.637  -4.192  -0.228  0.00  0.00    -0.285 OA
ATOM      4  C   LIG    1        1.578  -3.558   0.259  0.00  0.00    +0.033 A 
ATOM      5  C   LIG    1        2.504  -2.524   0.379  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        3.825  -2.828   0.747  0.00  0.00    +0.011 A 
ATOM      7  C   LIG    1        4.208  -4.149   0.992  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1        3.278  -5.177   0.872  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1        2.108  -1.109   0.130  0.00  0.00    +0.095 C 
ATOM     10  N   LIG    1        2.993  -0.189   0.347  0.00  0.00    -0.128 NA
ATOM     11  C   LIG    1        1.965  -4.885   0.506  0.00  0.00    +0.012 A 
ATOM     12  C   LIG    1        0.709  -0.905  -0.341  0.00  0.00    +0.057 C 
ENDROOT
BRANCH  10  13
ATOM     13  S   LIG    1        2.667   1.382   0.143  0.00  0.00    +0.106 S 
ATOM     14  O   LIG    1        1.656   1.803   1.091  0.00  0.00    -0.146 OA
ATOM     15  O   LIG    1        2.596   1.691  -1.268  0.00  0.00    -0.146 OA
BRANCH  13  16
ATOM     16  C   LIG    1        4.197   2.077   0.723  0.00  0.00    +0.150 A 
ATOM     17  S   LIG    1        4.296   3.787   0.660  0.00  0.00    -0.076 S 
ATOM     18  C   LIG    1        5.881   3.785   1.304  0.00  0.00    +0.047 A 
ATOM     19  C   LIG    1        6.331   2.511   1.566  0.00  0.00    +0.010 A 
ATOM     20  C   LIG    1        5.359   1.524   1.231  0.00  0.00    +0.037 A 
ENDBRANCH  13  16
ENDBRANCH  10  13
BRANCH   1  21
ATOM     21  N   LIG    1       -1.530  -1.731  -0.839  0.00  0.00    -0.311 N 
ATOM     22  H   LIG    1       -1.995  -2.639  -0.937  0.00  0.00    +0.152 HD
BRANCH  21  26
ATOM     23  C   LIG    1       -4.330   1.430  -0.397  0.00  0.00    +0.033 A 
ATOM     24  C   LIG    1       -4.564   0.361  -1.257  0.00  0.00    +0.025 A 
ATOM     25  C   LIG    1       -3.627  -0.675  -1.372  0.00  0.00    +0.025 A 
ATOM     26  C   LIG    1       -2.439  -0.678  -0.628  0.00  0.00    +0.032 A 
ATOM     27  C   LIG    1       -2.212   0.402   0.228  0.00  0.00    +0.025 A 
ATOM     28  C   LIG    1       -3.145   1.441   0.345  0.00  0.00    +0.025 A 
BRANCH  23  31
ATOM     29  C   LIG    1       -7.084   4.006  -0.407  0.00  0.00    +0.109 C 
ATOM     30  C   LIG    1       -6.432   2.717  -0.842  0.00  0.00    +0.214 C 
ATOM     31  N   LIG    1       -5.212   2.515  -0.221  0.00  0.00    -0.286 N 
ATOM     32  H   LIG    1       -4.909   3.228   0.429  0.00  0.00    +0.155 HD
ATOM     33  O   LIG    1       -6.968   1.994  -1.673  0.00  0.00    -0.276 OA
ENDBRANCH  23  31
ENDBRANCH  21  26
ENDBRANCH   1  21
TORSDOF 5