REMARK  Name = BDB002921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.644  -0.535  -0.917  0.00  0.00    +0.028 C 
ATOM      2  C   LIG    1       -0.371   0.068  -0.280  0.00  0.00    +0.080 C 
ATOM      3  C   LIG    1       -1.774  -0.421  -0.403  0.00  0.00    +0.265 C 
ATOM      4  O   LIG    1       -2.041  -1.373  -1.126  0.00  0.00    -0.269 OA
ATOM      5  N   LIG    1       -2.637   0.364   0.354  0.00  0.00    -0.197 N 
ATOM      6  C   LIG    1       -2.033   1.397   1.050  0.00  0.00    +0.290 C 
ATOM      7  O   LIG    1       -2.518   2.183   1.848  0.00  0.00    -0.262 OA
ATOM      8  S   LIG    1       -0.308   1.455   0.715  0.00  0.00    -0.025 S 
ENDROOT
BRANCH   5   9
ATOM      9  C   LIG    1       -4.054   0.112   0.428  0.00  0.00    +0.046 A 
ATOM     10  C   LIG    1       -4.960   1.113   0.822  0.00  0.00    +0.044 A 
ATOM     11  C   LIG    1       -6.336   0.864   0.890  0.00  0.00    +0.043 A 
ATOM     12 CL   LIG    1       -7.410   2.123   1.366  0.00  0.00    -0.083 Cl
ATOM     13  C   LIG    1       -6.848  -0.387   0.570  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -5.976  -1.394   0.177  0.00  0.00    +0.003 A 
ATOM     15  C   LIG    1       -4.598  -1.145   0.108  0.00  0.00    +0.024 A 
ENDBRANCH   5   9
BRANCH   1  20
ATOM     16  C   LIG    1        4.143   0.222   0.324  0.00  0.00    +0.164 A 
ATOM     17  C   LIG    1        4.751   0.641  -0.865  0.00  0.00    +0.189 A 
ATOM     18  C   LIG    1        4.014   0.660  -2.044  0.00  0.00    +0.172 A 
ATOM     19  C   LIG    1        2.667   0.285  -2.070  0.00  0.00    +0.044 A 
ATOM     20  C   LIG    1        2.054  -0.125  -0.884  0.00  0.00    -0.018 A 
ATOM     21  C   LIG    1        2.799  -0.169   0.308  0.00  0.00    +0.057 A 
BRANCH  18  22
ATOM     22  N   LIG    1        4.632   1.076  -3.283  0.00  0.00    +0.060 N 
ATOM     23  O   LIG    1        4.174   2.096  -3.818  0.00  0.00    -0.126 OA
ATOM     24  O   LIG    1        5.515   0.347  -3.753  0.00  0.00    -0.126 OA
ENDBRANCH  18  22
BRANCH  16  26
ATOM     25  C   LIG    1        4.373  -0.111   2.673  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1        4.962   0.238   1.425  0.00  0.00    -0.491 OA
ENDBRANCH  16  26
BRANCH  17  27
ATOM     27  O   LIG    1        6.059   1.044  -0.836  0.00  0.00    -0.502 OA
ATOM     28  H   LIG    1        6.360   0.924   0.087  0.00  0.00    +0.292 HD
ENDBRANCH  17  27
ENDBRANCH   1  20
TORSDOF 5