REMARK  Name = BDB027589
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.054  -3.082   0.191  0.00  0.00    +0.247 C 
ATOM      2  N   LIG    1       -0.048  -3.134  -0.639  0.00  0.00    -0.296 N 
ATOM      3  C   LIG    1       -0.656  -2.028  -1.378  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1       -2.123  -2.451  -1.581  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1       -2.005  -3.978  -1.650  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.914  -4.299  -0.638  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1        1.369  -3.992   0.952  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1        3.506   0.436   0.204  0.00  0.00    +0.052 A 
ATOM      9  C   LIG    1        3.272  -0.272  -0.993  0.00  0.00    +0.063 A 
ATOM     10 CL   LIG    1        3.963   0.260  -2.490  0.00  0.00    -0.082 Cl
ATOM     11  C   LIG    1        2.476  -1.419  -1.014  0.00  0.00    +0.035 A 
ATOM     12  C   LIG    1        1.891  -1.864   0.172  0.00  0.00    +0.038 A 
ATOM     13  C   LIG    1        2.129  -1.190   1.371  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1        2.926  -0.040   1.385  0.00  0.00    +0.025 A 
BRANCH   8  16
ATOM     15  C   LIG    1        4.692   2.414   1.188  0.00  0.00    +0.241 C 
ATOM     16  N   LIG    1        4.318   1.594   0.151  0.00  0.00    -0.281 N 
ATOM     17  H   LIG    1        4.694   1.802  -0.767  0.00  0.00    +0.155 HD
ATOM     18  O   LIG    1        4.433   2.276   2.376  0.00  0.00    -0.271 OA
BRANCH  15  20
ATOM     19  C   LIG    1        5.500   4.200  -0.392  0.00  0.00    +0.013 C 
ATOM     20  C   LIG    1        5.559   3.557   0.782  0.00  0.00    +0.060 C 
ENDBRANCH  15  20
ENDBRANCH   8  16
ENDBRANCH   1  12
BRANCH   4  21
ATOM     21  N   LIG    1       -2.975  -2.084  -0.451  0.00  0.00    -0.309 N 
ATOM     22  H   LIG    1       -2.665  -2.412   0.460  0.00  0.00    +0.149 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -3.208  -0.726  -0.294  0.00  0.00    +0.216 A 
ATOM     24  N   LIG    1       -3.335  -0.310   0.972  0.00  0.00    -0.215 NA
ATOM     25  C   LIG    1       -3.548   0.995   1.189  0.00  0.00    +0.076 A 
ATOM     26  C   LIG    1       -3.631   1.921   0.148  0.00  0.00    +0.019 A 
ATOM     27  C   LIG    1       -3.857   3.289   0.401  0.00  0.00    +0.011 A 
ATOM     28  C   LIG    1       -3.999   3.736   1.711  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -3.916   2.824   2.758  0.00  0.00    +0.002 A 
ATOM     30  C   LIG    1       -3.474   1.387  -1.119  0.00  0.00    +0.124 A 
ATOM     31  C   LIG    1       -3.693   1.469   2.488  0.00  0.00    +0.028 A 
ATOM     32  N   LIG    1       -3.253   0.081  -1.361  0.00  0.00    -0.222 NA
ENDBRANCH  21  23
ENDBRANCH   4  21
TORSDOF 5