REMARK  Name = BDB047449
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.585   0.425  -0.845  0.00  0.00    -0.300 N 
ATOM      2  C   LIG    1       -0.150  -0.898  -0.686  0.00  0.00    +0.058 A 
ATOM      3  C   LIG    1        1.237  -0.870  -0.494  0.00  0.00    +0.043 A 
ATOM      4  C   LIG    1        1.933  -2.092  -0.351  0.00  0.00    +0.014 A 
ATOM      5  C   LIG    1        1.242  -3.304  -0.405  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -0.128  -3.319  -0.621  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        1.622   0.495  -0.519  0.00  0.00    +0.168 A 
ATOM      8  C   LIG    1       -0.840  -2.127  -0.779  0.00  0.00    +0.027 A 
ATOM      9  C   LIG    1        0.506   1.279  -0.732  0.00  0.00    +0.175 A 
ENDROOT
BRANCH   1  12
ATOM     10  C   LIG    1       -4.321   0.607  -0.755  0.00  0.00    -0.043 A 
ATOM     11  C   LIG    1       -2.998   0.242  -0.457  0.00  0.00    +0.030 A 
ATOM     12  C   LIG    1       -1.923   0.813  -1.153  0.00  0.00    +0.048 A 
ATOM     13  C   LIG    1       -2.166   1.764  -2.152  0.00  0.00    +0.026 A 
ATOM     14  C   LIG    1       -3.476   2.131  -2.454  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -4.545   1.557  -1.762  0.00  0.00    +0.004 A 
BRANCH  10  17
ATOM     16  C   LIG    1       -5.479   0.395   1.472  0.00  0.00    +0.012 C 
ATOM     17  C   LIG    1       -5.500   0.007  -0.009  0.00  0.00    +0.013 C 
ATOM     18  C   LIG    1       -5.559  -1.514  -0.174  0.00  0.00    +0.012 C 
ENDBRANCH  10  17
ENDBRANCH   1  12
BRANCH   9  19
ATOM     19  C   LIG    1        0.481   2.711  -0.751  0.00  0.00    +0.358 C 
ATOM     20  O   LIG    1        1.238   3.471  -1.334  0.00  0.00    -0.243 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -0.496   3.199   0.040  0.00  0.00    -0.476 OA
ATOM     22  H   LIG    1       -0.387   4.168  -0.037  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH   9  19
BRANCH   7  23
ATOM     23  O   LIG    1        2.854   1.043  -0.384  0.00  0.00    -0.453 OA
BRANCH  23  24
ATOM     24  C   LIG    1        3.757   0.561   0.530  0.00  0.00    +0.129 A 
ATOM     25  C   LIG    1        5.086   0.462   0.116  0.00  0.00    +0.058 A 
ATOM     26  C   LIG    1        6.074   0.011   1.004  0.00  0.00    +0.058 A 
ATOM     27  C   LIG    1        5.702  -0.338   2.312  0.00  0.00    +0.012 A 
ATOM     28  C   LIG    1        4.376  -0.215   2.731  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1        3.404   0.244   1.843  0.00  0.00    +0.046 A 
BRANCH  26  30
ATOM     30  C   LIG    1        7.504  -0.132   0.546  0.00  0.00    +0.418 C 
ATOM     31  F   LIG    1        7.863   0.793  -0.387  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        8.406  -0.006   1.559  0.00  0.00    -0.166 F 
ATOM     33  F   LIG    1        7.745  -1.347  -0.019  0.00  0.00    -0.166 F 
ENDBRANCH  26  30
ENDBRANCH  23  24
ENDBRANCH   7  23
TORSDOF 7