REMARK  Name = BDB012554
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.009   1.260   0.486  0.00  0.00    +0.159 C 
ATOM      2  N   LIG    1        1.335   0.705   0.099  0.00  0.00    -0.253 N 
ATOM      3  C   LIG    1        1.986   1.531  -0.872  0.00  0.00    +0.254 C 
ATOM      4  O   LIG    1        3.075   1.401  -1.407  0.00  0.00    -0.270 OA
ATOM      5  C   LIG    1        1.095   2.635  -1.106  0.00  0.00    +0.060 A 
ATOM      6  C   LIG    1        0.965   3.817  -1.841  0.00  0.00    +0.032 A 
ATOM      7  C   LIG    1       -0.266   4.353  -1.485  0.00  0.00    +0.086 A 
ATOM      8  N   LIG    1       -0.866   3.520  -0.560  0.00  0.00    -0.351 N 
ATOM      9  C   LIG    1       -2.163   3.724   0.037  0.00  0.00    +0.148 C 
ATOM     10  C   LIG    1       -0.020   2.486  -0.341  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   2  11
ATOM     11  C   LIG    1        1.891  -0.447   0.663  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1        3.009  -1.037   0.194  0.00  0.00    +0.112 A 
ATOM     13  N   LIG    1        3.548  -2.192   0.747  0.00  0.00    -0.315 N 
ATOM     14  C   LIG    1        4.750  -2.746   0.140  0.00  0.00    +0.152 C 
ATOM     15  C   LIG    1        2.966  -2.849   1.831  0.00  0.00    +0.270 A 
ATOM     16  O   LIG    1        3.410  -3.884   2.324  0.00  0.00    -0.266 OA
ATOM     17  C   LIG    1        1.738  -2.193   2.376  0.00  0.00    +0.107 A 
ATOM     18 CL   LIG    1        0.968  -2.900   3.745  0.00  0.00    -0.078 Cl
ATOM     19  C   LIG    1        1.259  -1.072   1.818  0.00  0.00    +0.050 A 
ENDBRANCH   2  11
BRANCH   1  22
ATOM     20  C   LIG    1       -2.364  -1.184  -1.316  0.00  0.00    +0.120 A 
ATOM     21  C   LIG    1       -1.280  -0.345  -1.042  0.00  0.00    +0.051 A 
ATOM     22  C   LIG    1       -1.178   0.343   0.180  0.00  0.00    -0.017 A 
ATOM     23  C   LIG    1       -2.206   0.184   1.122  0.00  0.00    +0.006 A 
ATOM     24  C   LIG    1       -3.290  -0.652   0.852  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1       -3.369  -1.336  -0.363  0.00  0.00    +0.045 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -3.375  -2.688  -2.856  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1       -2.320  -1.789  -2.542  0.00  0.00    -0.495 OA
ENDBRANCH  20  27
ENDBRANCH   1  22
TORSDOF 3