REMARK  Name = BDB002216
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.496  -0.512   0.865  0.00  0.00    +0.057 A 
ATOM      2  C   LIG    1        0.578  -1.412  -0.229  0.00  0.00    +0.051 A 
ATOM      3  C   LIG    1        1.814  -1.994  -0.543  0.00  0.00    +0.027 A 
ATOM      4  C   LIG    1        2.949  -1.693   0.209  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        2.849  -0.809   1.286  0.00  0.00    +0.107 A 
ATOM      6  C   LIG    1        1.625  -0.228   1.631  0.00  0.00    +0.053 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1       -0.603  -1.715  -0.948  0.00  0.00    -0.328 N 
ATOM      8  C   LIG    1       -0.534  -1.490  -2.402  0.00  0.00    +0.105 C 
ATOM      9  C   LIG    1       -0.698  -2.787  -3.188  0.00  0.00    +0.019 C 
ATOM     10  C   LIG    1       -2.002  -3.505  -2.837  0.00  0.00    +0.003 C 
ATOM     11  C   LIG    1       -2.403  -3.325  -1.372  0.00  0.00    +0.019 C 
ATOM     12  C   LIG    1       -1.202  -2.984  -0.496  0.00  0.00    +0.105 C 
ENDBRANCH   2   7
BRANCH   1  14
ATOM     13  C   LIG    1       -1.142   1.018   2.005  0.00  0.00    +0.255 C 
ATOM     14  N   LIG    1       -0.771   0.056   1.094  0.00  0.00    -0.281 N 
ATOM     15  H   LIG    1       -1.483  -0.249   0.426  0.00  0.00    +0.155 HD
ATOM     16  O   LIG    1       -0.402   1.578   2.811  0.00  0.00    -0.272 OA
BRANCH  13  17
ATOM     17  C   LIG    1       -2.638   1.343   1.964  0.00  0.00    +0.325 C 
BRANCH  17  18
ATOM     18  O   LIG    1       -3.252   0.820   0.793  0.00  0.00    -0.479 OA
BRANCH  18  20
ATOM     19  C   LIG    1       -5.107   0.724  -0.662  0.00  0.00    +0.162 A 
ATOM     20  C   LIG    1       -4.579   1.104   0.589  0.00  0.00    +0.163 A 
ATOM     21  C   LIG    1       -5.410   1.721   1.532  0.00  0.00    +0.049 A 
ATOM     22  C   LIG    1       -6.753   1.961   1.238  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1       -7.274   1.586   0.004  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1       -6.456   0.969  -0.944  0.00  0.00    +0.049 A 
BRANCH  19  26
ATOM     25  C   LIG    1       -4.710  -0.206  -2.825  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -4.227   0.127  -1.531  0.00  0.00    -0.491 OA
ENDBRANCH  19  26
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   5  27
ATOM     27  S   LIG    1        4.296  -0.464   2.257  0.00  0.00    +0.061 S 
ATOM     28  O   LIG    1        5.161  -1.623   2.170  0.00  0.00    -0.153 OA
ATOM     29  O   LIG    1        3.887   0.055   3.545  0.00  0.00    -0.153 OA
BRANCH  27  30
ATOM     30  N   LIG    1        5.034   0.811   1.386  0.00  0.00    -0.177 NA
ATOM     31  C   LIG    1        6.426   1.089   1.811  0.00  0.00    +0.109 C 
ATOM     32  C   LIG    1        7.132   1.893   0.720  0.00  0.00    +0.017 C 
ATOM     33  C   LIG    1        6.258   3.001   0.129  0.00  0.00    +0.003 C 
ATOM     34  C   LIG    1        5.057   3.299   1.013  0.00  0.00    +0.017 C 
ATOM     35  C   LIG    1        4.206   2.048   1.246  0.00  0.00    +0.109 C 
ENDBRANCH  27  30
ENDBRANCH   5  27
TORSDOF 8