REMARK  Name = BDB054994
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.792  -0.691   0.746  0.00  0.00    +0.069 C 
ATOM      2  C   LIG    1        0.193  -2.003   1.186  0.00  0.00    +0.087 C 
ATOM      3  C   LIG    1       -1.283  -1.622   1.204  0.00  0.00    +0.137 C 
ATOM      4  N   LIG    1       -1.244  -0.161   1.164  0.00  0.00    -0.181 N 
ATOM      5  C   LIG    1       -2.369   0.624   1.375  0.00  0.00    +0.270 C 
ATOM      6  O   LIG    1       -3.482   0.144   1.611  0.00  0.00    -0.268 OA
ATOM      7  N   LIG    1       -0.021   0.324   0.777  0.00  0.00    -0.181 NA
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1       -2.036  -2.240   0.034  0.00  0.00    -0.025 A 
ATOM      9  C   LIG    1       -2.908  -3.317   0.265  0.00  0.00    +0.007 A 
ATOM     10  C   LIG    1       -3.597  -3.917  -0.793  0.00  0.00    +0.020 A 
ATOM     11  C   LIG    1       -3.419  -3.448  -2.091  0.00  0.00    +0.041 A 
ATOM     12 CL   LIG    1       -4.265  -4.189  -3.393  0.00  0.00    -0.084 Cl
ATOM     13  C   LIG    1       -2.558  -2.383  -2.342  0.00  0.00    +0.020 A 
ATOM     14  C   LIG    1       -1.869  -1.783  -1.285  0.00  0.00    +0.007 A 
ENDBRANCH   3   8
BRANCH   5  15
ATOM     15  C   LIG    1       -2.282   2.106   1.276  0.00  0.00    +0.080 A 
ATOM     16  C   LIG    1       -3.378   2.819   0.762  0.00  0.00    +0.130 A 
ATOM     17  C   LIG    1       -3.338   4.208   0.641  0.00  0.00    +0.066 A 
ATOM     18  C   LIG    1       -2.208   4.900   1.066  0.00  0.00    +0.044 A 
ATOM     19 CL   LIG    1       -2.149   6.614   0.927  0.00  0.00    -0.083 Cl
ATOM     20  C   LIG    1       -1.125   4.215   1.618  0.00  0.00    +0.021 A 
ATOM     21  C   LIG    1       -1.165   2.821   1.730  0.00  0.00    +0.018 A 
BRANCH  16  22
ATOM     22  O   LIG    1       -4.541   2.213   0.361  0.00  0.00    -0.506 OA
ATOM     23  H   LIG    1       -4.534   1.291   0.706  0.00  0.00    +0.292 HD
ENDBRANCH  16  22
ENDBRANCH   5  15
BRANCH   1  27
ATOM     24  C   LIG    1        4.899  -0.287  -0.431  0.00  0.00    +0.120 A 
ATOM     25  C   LIG    1        4.431  -1.502   0.076  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        3.096  -1.652   0.465  0.00  0.00    +0.013 A 
ATOM     27  C   LIG    1        2.214  -0.576   0.347  0.00  0.00    -0.002 A 
ATOM     28  C   LIG    1        2.680   0.643  -0.159  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        4.018   0.787  -0.547  0.00  0.00    +0.046 A 
BRANCH  24  31
ATOM     30  C   LIG    1        6.748   0.927  -1.302  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1        6.223  -0.283  -0.771  0.00  0.00    -0.495 OA
ENDBRANCH  24  31
ENDBRANCH   1  27
TORSDOF 5