REMARK  Name = BDB006944
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.193   1.175   0.330  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.384   0.331   1.268  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1        1.766   0.143   1.462  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        1.988  -0.780   2.477  0.00  0.00    -0.001 A 
ATOM      5  C   LIG    1        3.285  -1.094   2.814  0.00  0.00    +0.120 A 
ATOM      6  N   LIG    1        4.348  -0.546   2.190  0.00  0.00    -0.221 NA
ATOM      7  C   LIG    1        4.105   0.349   1.196  0.00  0.00    +0.222 A 
ATOM      8  C   LIG    1        0.704  -1.270   3.086  0.00  0.00    +0.009 C 
ATOM      9  C   LIG    1        0.557  -0.766   4.527  0.00  0.00    +0.017 C 
ATOM     10  C   LIG    1        0.589  -2.796   3.039  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1        2.828   0.737   0.807  0.00  0.00    +0.091 A 
ATOM     12  C   LIG    1       -0.341  -0.600   2.155  0.00  0.00    +0.124 C 
ATOM     13  O   LIG    1        0.445   1.881  -0.455  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   1  14
ATOM     14  C   LIG    1       -1.731   1.236   0.305  0.00  0.00    +0.181 C 
BRANCH  14  16
ATOM     15  C   LIG    1       -3.762  -0.191   0.107  0.00  0.00    +0.097 C 
ATOM     16  N   LIG    1       -2.322  -0.008  -0.205  0.00  0.00    -0.286 NA
ATOM     17  C   LIG    1       -1.971  -0.309  -1.607  0.00  0.00    +0.103 C 
ATOM     18  C   LIG    1       -3.151  -0.297  -2.615  0.00  0.00    +0.065 C 
ATOM     19  C   LIG    1       -2.676  -0.739  -4.001  0.00  0.00    +0.025 C 
ATOM     20  N   LIG    1       -4.314  -1.105  -2.210  0.00  0.00    -0.311 NA
ATOM     21  H   LIG    1       -4.316  -2.007  -2.684  0.00  0.00    +0.122 HD
ATOM     22  C   LIG    1       -4.357  -1.339  -0.756  0.00  0.00    +0.102 C 
BRANCH  15  23
ATOM     23  C   LIG    1       -4.673   1.064   0.040  0.00  0.00    +0.179 C 
BRANCH  23  25
ATOM     24  C   LIG    1       -6.856   1.840   0.499  0.00  0.00    +0.194 C 
ATOM     25  O   LIG    1       -5.942   0.760   0.637  0.00  0.00    -0.381 OA
ENDBRANCH  23  25
ENDBRANCH  15  23
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   7  26
ATOM     26  O   LIG    1        5.252   0.879   0.638  0.00  0.00    -0.436 OA
BRANCH  26  27
ATOM     27  C   LIG    1        5.233   1.116  -0.719  0.00  0.00    +0.151 A 
ATOM     28  C   LIG    1        5.194   2.441  -1.177  0.00  0.00    +0.083 A 
ATOM     29 CL   LIG    1        5.133   3.773  -0.080  0.00  0.00    -0.080 Cl
ATOM     30  C   LIG    1        5.189   2.708  -2.546  0.00  0.00    +0.024 A 
ATOM     31  C   LIG    1        5.241   1.657  -3.460  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1        5.314   0.338  -3.006  0.00  0.00    +0.007 A 
ATOM     33  C   LIG    1        5.334   0.051  -1.633  0.00  0.00    -0.007 A 
ATOM     34  C   LIG    1        5.433  -1.379  -1.179  0.00  0.00    +0.047 C 
ENDBRANCH  26  27
ENDBRANCH   7  26
TORSDOF 6