REMARK  Name = BDB039542
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -4.464   0.627  -0.305  0.00  0.00    -0.281 N 
ATOM      2  C   LIG    1       -4.311  -0.748  -0.261  0.00  0.00    +0.248 C 
ATOM      3  O   LIG    1       -5.144  -1.607  -0.469  0.00  0.00    -0.270 OA
ATOM      4  C   LIG    1       -2.903  -1.009   0.059  0.00  0.00    +0.045 A 
ATOM      5  C   LIG    1       -2.258  -2.226   0.249  0.00  0.00    +0.014 A 
ATOM      6  C   LIG    1       -0.889  -2.205   0.537  0.00  0.00    +0.009 A 
ATOM      7  C   LIG    1       -0.236  -0.972   0.627  0.00  0.00    +0.007 A 
ATOM      8  C   LIG    1        1.213  -0.667   0.858  0.00  0.00    +0.066 C 
ATOM      9  C   LIG    1        1.876  -1.442   1.998  0.00  0.00    +0.194 C 
ATOM     10  F   LIG    1        1.196  -1.248   3.162  0.00  0.00    -0.243 F 
ATOM     11  C   LIG    1        3.337  -1.005   2.203  0.00  0.00    +0.122 C 
ATOM     12  N   LIG    1        3.981  -0.473   0.988  0.00  0.00    -0.295 NA
ATOM     13  C   LIG    1        3.506  -1.168  -0.210  0.00  0.00    +0.086 C 
ATOM     14  C   LIG    1        2.018  -0.864  -0.452  0.00  0.00    +0.033 C 
ATOM     15  C   LIG    1        1.058   0.836   1.201  0.00  0.00    +0.243 C 
ATOM     16  O   LIG    1       -0.142   1.340   0.559  0.00  0.00    -0.490 OA
ATOM     17  C   LIG    1       -0.921   0.226   0.440  0.00  0.00    +0.130 A 
ATOM     18  C   LIG    1       -2.255   0.220   0.145  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1       -3.200   1.331  -0.124  0.00  0.00    +0.148 C 
ENDROOT
BRANCH   1  26
ATOM     20  O   LIG    1       -9.054  -0.892  -1.673  0.00  0.00    -0.275 OA
ATOM     21  C   LIG    1       -8.066  -0.239  -1.341  0.00  0.00    +0.219 C 
ATOM     22  N   LIG    1       -7.247   0.314  -2.291  0.00  0.00    -0.255 N 
ATOM     23  H   LIG    1       -7.478   0.086  -3.247  0.00  0.00    +0.158 HD
ATOM     24  C   LIG    1       -6.080   1.014  -2.109  0.00  0.00    +0.240 C 
ATOM     25  O   LIG    1       -5.373   1.314  -3.071  0.00  0.00    -0.273 OA
ATOM     26  C   LIG    1       -5.683   1.339  -0.668  0.00  0.00    +0.163 C 
ATOM     27  C   LIG    1       -6.838   1.202   0.319  0.00  0.00    +0.041 C 
ATOM     28  C   LIG    1       -7.693  -0.033   0.105  0.00  0.00    +0.098 C 
ENDBRANCH   1  26
BRANCH  12  29
ATOM     29  C   LIG    1        5.447  -0.506   1.124  0.00  0.00    +0.119 C 
BRANCH  29  30
ATOM     30  C   LIG    1        6.163   0.331   0.085  0.00  0.00    -0.033 A 
ATOM     31  C   LIG    1        5.865   1.695  -0.061  0.00  0.00    +0.005 A 
ATOM     32  C   LIG    1        6.534   2.470  -1.009  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        7.511   1.893  -1.817  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1        7.821   0.541  -1.678  0.00  0.00    +0.000 A 
ATOM     35  C   LIG    1        7.152  -0.236  -0.730  0.00  0.00    +0.005 A 
ENDBRANCH  29  30
ENDBRANCH  12  29
TORSDOF 3