REMARK  Name = BDB061961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.500  -0.105   0.031  0.00  0.00    +0.229 A 
ATOM      2  O   LIG    1        3.156   1.228  -0.013  0.00  0.00    -0.435 OA
ATOM      3  C   LIG    1        1.795   1.223  -0.070  0.00  0.00    +0.156 A 
ATOM      4  C   LIG    1        1.376  -0.093  -0.059  0.00  0.00    +0.112 A 
ATOM      5  C   LIG    1        0.003  -0.371  -0.111  0.00  0.00    +0.055 A 
ATOM      6  C   LIG    1       -0.904   0.704  -0.173  0.00  0.00    +0.036 A 
ATOM      7  C   LIG    1       -0.425   2.023  -0.181  0.00  0.00    +0.027 A 
ATOM      8  C   LIG    1        0.947   2.317  -0.130  0.00  0.00    +0.050 A 
ATOM      9  N   LIG    1        2.463  -0.926   0.006  0.00  0.00    -0.209 NA
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1        4.539  -2.933   0.104  0.00  0.00    +0.044 C 
ATOM     11  C   LIG    1        5.440  -1.726   0.133  0.00  0.00    -0.038 A 
ATOM     12  C   LIG    1        4.940  -0.402   0.098  0.00  0.00    +0.040 A 
ATOM     13  C   LIG    1        5.868   0.659   0.129  0.00  0.00    +0.013 A 
ATOM     14  C   LIG    1        7.244   0.428   0.194  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1        7.724  -0.874   0.228  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        6.830  -1.942   0.198  0.00  0.00    +0.004 A 
ENDBRANCH   1  12
BRANCH   6  17
ATOM     17  N   LIG    1       -2.275   0.366  -0.222  0.00  0.00    -0.281 N 
ATOM     18  H   LIG    1       -2.477  -0.627  -0.217  0.00  0.00    +0.155 HD
ATOM     19  C   LIG    1       -3.353   1.223  -0.324  0.00  0.00    +0.250 C 
ATOM     20  O   LIG    1       -3.311   2.447  -0.373  0.00  0.00    -0.270 OA
BRANCH  19  21
ATOM     21  C   LIG    1       -4.704   0.587  -0.317  0.00  0.00    +0.057 A 
ATOM     22  C   LIG    1       -5.023  -0.621  -0.957  0.00  0.00    +0.053 A 
ATOM     23 CL   LIG    1       -3.887  -1.543  -1.876  0.00  0.00    -0.083 Cl
ATOM     24  C   LIG    1       -6.330  -1.124  -0.893  0.00  0.00    +0.023 A 
ATOM     25  C   LIG    1       -7.328  -0.430  -0.203  0.00  0.00    +0.034 A 
ATOM     26  C   LIG    1       -7.016   0.780   0.424  0.00  0.00    +0.127 A 
ATOM     27  C   LIG    1       -5.713   1.292   0.368  0.00  0.00    +0.047 A 
BRANCH  26  28
ATOM     28  N   LIG    1       -8.061   1.516   1.148  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1       -7.716   2.504   1.808  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1       -9.222   1.095   1.059  0.00  0.00    -0.126 OA
ENDBRANCH  26  28
ENDBRANCH  19  21
ENDBRANCH   6  17
TORSDOF 4