REMARK  Name = BDB002680
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.756  -0.765   1.250  0.00  0.00    -0.298 N 
ATOM      2  C   LIG    1       -1.533   0.033   0.431  0.00  0.00    +0.165 A 
ATOM      3  N   LIG    1       -1.384  -0.379  -0.815  0.00  0.00    -0.128 NA
ATOM      4  N   LIG    1       -0.547  -1.461  -0.822  0.00  0.00    -0.122 NA
ATOM      5  C   LIG    1       -0.171  -1.678   0.415  0.00  0.00    +0.193 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1       -2.338   1.175   0.846  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -2.055   2.445   0.324  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1       -2.816   3.554   0.706  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -3.870   3.392   1.603  0.00  0.00    +0.041 A 
ATOM     10 CL   LIG    1       -4.805   4.755   2.078  0.00  0.00    -0.084 Cl
ATOM     11  C   LIG    1       -4.175   2.132   2.112  0.00  0.00    +0.021 A 
ATOM     12  C   LIG    1       -3.414   1.024   1.729  0.00  0.00    +0.013 A 
ENDBRANCH   2   6
BRANCH   1  13
ATOM     13  C   LIG    1       -0.505  -0.577   2.668  0.00  0.00    +0.152 C 
BRANCH  13  15
ATOM     14  C   LIG    1       -2.157  -1.016   4.516  0.00  0.00    +0.005 C 
ATOM     15  C   LIG    1       -1.370  -1.458   3.525  0.00  0.00    -0.013 C 
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   5  16
ATOM     16  S   LIG    1        0.925  -2.913   0.917  0.00  0.00    -0.077 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.579  -3.449  -0.692  0.00  0.00    +0.173 C 
BRANCH  17  18
ATOM     18  C   LIG    1        2.608  -2.452  -1.204  0.00  0.00    +0.228 C 
ATOM     19  N   LIG    1        2.081  -1.480  -2.037  0.00  0.00    -0.282 N 
ATOM     20  H   LIG    1        1.060  -1.437  -2.118  0.00  0.00    +0.155 HD
ATOM     21  O   LIG    1        3.788  -2.551  -0.875  0.00  0.00    -0.275 OA
BRANCH  19  22
ATOM     22  C   LIG    1        2.782  -0.444  -2.708  0.00  0.00    +0.071 A 
ATOM     23  C   LIG    1        2.087   0.489  -3.490  0.00  0.00    +0.150 A 
ATOM     24 CL   LIG    1        0.379   0.413  -3.700  0.00  0.00    -0.060 Cl
ATOM     25  N   LIG    1        2.650   1.516  -4.170  0.00  0.00    -0.242 NA
ATOM     26  C   LIG    1        3.989   1.629  -4.077  0.00  0.00    +0.112 A 
ATOM     27  C   LIG    1        4.779   0.764  -3.341  0.00  0.00    +0.022 A 
ATOM     28  C   LIG    1        4.166  -0.284  -2.650  0.00  0.00    +0.028 A 
ENDBRANCH  19  22
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   5  16
TORSDOF 7