REMARK  Name = BDB036401
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -2.139  -1.549   0.246  0.00  0.00    -0.282 N 
ATOM      2  C   LIG    1       -1.854  -2.866  -0.064  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1       -2.243  -3.870   0.501  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1       -0.946  -2.842  -1.217  0.00  0.00    +0.042 A 
ATOM      5  C   LIG    1       -0.717  -1.510  -1.571  0.00  0.00    -0.013 A 
ATOM      6  C   LIG    1        0.120  -1.195  -2.636  0.00  0.00    -0.025 A 
ATOM      7  C   LIG    1        0.726  -2.268  -3.316  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1        0.485  -3.605  -2.945  0.00  0.00    +0.001 A 
ATOM      9  C   LIG    1       -0.364  -3.904  -1.880  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1       -1.484  -0.609  -0.656  0.00  0.00    +0.145 C 
ENDROOT
BRANCH   1  17
ATOM     11  O   LIG    1       -0.929   1.952   3.151  0.00  0.00    -0.275 OA
ATOM     12  C   LIG    1       -1.607   1.009   2.749  0.00  0.00    +0.219 C 
ATOM     13  N   LIG    1       -2.762   1.220   2.039  0.00  0.00    -0.255 N 
ATOM     14  H   LIG    1       -3.006   2.189   1.879  0.00  0.00    +0.158 HD
ATOM     15  C   LIG    1       -3.454   0.308   1.275  0.00  0.00    +0.240 C 
ATOM     16  O   LIG    1       -4.303   0.690   0.472  0.00  0.00    -0.273 OA
ATOM     17  C   LIG    1       -2.991  -1.151   1.366  0.00  0.00    +0.163 C 
ATOM     18  C   LIG    1       -2.325  -1.394   2.723  0.00  0.00    +0.041 C 
ATOM     19  C   LIG    1       -1.175  -0.425   2.943  0.00  0.00    +0.098 C 
ENDBRANCH   1  17
BRANCH   6  20
ATOM     20  C   LIG    1        0.395   0.229  -3.039  0.00  0.00    +0.140 C 
BRANCH  20  21
ATOM     21  N   LIG    1        1.381   0.831  -2.167  0.00  0.00    -0.307 N 
ATOM     22  H   LIG    1        2.286   0.383  -2.126  0.00  0.00    +0.149 HD
ATOM     23  C   LIG    1        1.046   1.799  -1.247  0.00  0.00    +0.244 C 
ATOM     24  O   LIG    1       -0.093   2.228  -1.102  0.00  0.00    -0.270 OA
BRANCH  23  25
ATOM     25  C   LIG    1        2.139   2.285  -0.361  0.00  0.00    +0.038 A 
ATOM     26  C   LIG    1        3.480   2.288  -0.770  0.00  0.00    +0.036 A 
ATOM     27  C   LIG    1        4.466   2.753   0.103  0.00  0.00    +0.077 A 
ATOM     28 CL   LIG    1        6.110   2.747  -0.408  0.00  0.00    -0.081 Cl
ATOM     29  C   LIG    1        4.119   3.219   1.371  0.00  0.00    +0.142 A 
ATOM     30  F   LIG    1        5.058   3.664   2.218  0.00  0.00    -0.204 F 
ATOM     31  C   LIG    1        2.789   3.234   1.778  0.00  0.00    +0.040 A 
ATOM     32  C   LIG    1        1.798   2.773   0.909  0.00  0.00    +0.016 A 
ENDBRANCH  23  25
ENDBRANCH  20  21
ENDBRANCH   6  20
TORSDOF 4