REMARK  Name = BDB004459
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1        0.571   2.873  -1.988  0.00  0.00    -0.270 OA
ATOM      2  C   LIG    1       -0.213   2.316  -1.246  0.00  0.00    +0.250 C 
ATOM      3  N   LIG    1        0.025   1.760  -0.003  0.00  0.00    -0.257 N 
ATOM      4  C   LIG    1       -1.163   1.170   0.585  0.00  0.00    +0.189 C 
ATOM      5  C   LIG    1       -2.218   1.473  -0.447  0.00  0.00    +0.022 A 
ATOM      6  C   LIG    1       -3.578   1.200  -0.446  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -4.323   1.599  -1.555  0.00  0.00    +0.124 A 
ATOM      8  F   LIG    1       -5.638   1.346  -1.583  0.00  0.00    -0.205 F 
ATOM      9  C   LIG    1       -3.732   2.260  -2.643  0.00  0.00    +0.039 A 
ATOM     10  C   LIG    1       -2.365   2.540  -2.638  0.00  0.00    +0.016 A 
ATOM     11  C   LIG    1       -1.640   2.136  -1.530  0.00  0.00    +0.045 A 
ENDROOT
BRANCH   4  12
ATOM     12  C   LIG    1       -1.040  -0.316   0.896  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1       -1.216  -0.806   2.203  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -1.087  -2.169   2.486  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -0.782  -3.063   1.463  0.00  0.00    +0.041 A 
ATOM     16 CL   LIG    1       -0.609  -4.737   1.814  0.00  0.00    -0.084 Cl
ATOM     17  C   LIG    1       -0.612  -2.608   0.160  0.00  0.00    +0.020 A 
ATOM     18  C   LIG    1       -0.743  -1.246  -0.123  0.00  0.00    +0.010 A 
ENDBRANCH   4  12
BRANCH   4  19
ATOM     19  O   LIG    1       -1.462   1.936   1.737  0.00  0.00    -0.364 OA
ATOM     20  H   LIG    1       -1.289   2.854   1.475  0.00  0.00    +0.213 HD
ENDBRANCH   4  19
BRANCH   3  21
ATOM     21  C   LIG    1        1.322   1.783   0.651  0.00  0.00    +0.146 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.143   0.539   0.404  0.00  0.00    -0.030 A 
ATOM     23  C   LIG    1        2.635   0.253  -0.880  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1        3.370  -0.910  -1.120  0.00  0.00    +0.033 A 
ATOM     25  C   LIG    1        3.623  -1.794  -0.065  0.00  0.00    +0.126 A 
ATOM     26  C   LIG    1        3.152  -1.519   1.224  0.00  0.00    +0.033 A 
ATOM     27  C   LIG    1        2.418  -0.353   1.454  0.00  0.00    +0.007 A 
BRANCH  25  28
ATOM     28  N   LIG    1        4.388  -3.021  -0.312  0.00  0.00    +0.056 N 
ATOM     29  O   LIG    1        4.703  -3.713   0.667  0.00  0.00    -0.126 OA
ATOM     30  O   LIG    1        4.675  -3.295  -1.487  0.00  0.00    -0.126 OA
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH   3  21
TORSDOF 5