REMARK  Name = BDB046574
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.940   0.159   0.372  0.00  0.00    -0.047 A 
ATOM      2  C   LIG    1        1.296  -1.079   0.232  0.00  0.00    +0.004 A 
ATOM      3  C   LIG    1        0.034  -1.164  -0.365  0.00  0.00    +0.013 A 
ATOM      4  C   LIG    1       -0.608  -0.006  -0.817  0.00  0.00    +0.037 A 
ATOM      5  C   LIG    1        0.032   1.231  -0.684  0.00  0.00    +0.013 A 
ATOM      6  C   LIG    1        1.292   1.314  -0.086  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -1.951  -0.041  -1.460  0.00  0.00    +0.244 C 
ATOM      8  N   LIG    1       -2.778  -1.081  -1.093  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1       -2.531  -1.648  -0.291  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1       -2.280   0.840  -2.247  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1       -4.148  -1.145  -1.546  0.00  0.00    +0.140 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.079  -0.489  -0.550  0.00  0.00    -0.019 A 
ATOM     13  C   LIG    1       -5.503  -1.142   0.632  0.00  0.00    +0.059 A 
ATOM     14  C   LIG    1       -6.365  -0.465   1.516  0.00  0.00    +0.013 A 
ATOM     15  C   LIG    1       -6.785   0.838   1.249  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -6.348   1.487   0.099  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -5.499   0.831  -0.791  0.00  0.00    +0.006 A 
BRANCH  13  18
ATOM     18  C   LIG    1       -5.052  -2.545   0.964  0.00  0.00    +0.418 C 
ATOM     19  F   LIG    1       -5.455  -2.978   2.192  0.00  0.00    -0.166 F 
ATOM     20  F   LIG    1       -5.514  -3.469   0.077  0.00  0.00    -0.166 F 
ATOM     21  F   LIG    1       -3.692  -2.675   0.961  0.00  0.00    -0.166 F 
ENDBRANCH  13  18
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  22
ATOM     22  C   LIG    1        3.305   0.250   1.019  0.00  0.00    +0.049 C 
BRANCH  22  23
ATOM     23  C   LIG    1        4.425  -0.468   0.242  0.00  0.00    +0.102 C 
BRANCH  23  24
ATOM     24  C   LIG    1        5.725  -0.560   1.019  0.00  0.00    +0.308 C 
ATOM     25  O   LIG    1        6.752  -1.090   0.623  0.00  0.00    -0.251 OA
BRANCH  24  26
ATOM     26  O   LIG    1        5.696  -0.008   2.244  0.00  0.00    -0.480 OA
ATOM     27  H   LIG    1        6.601  -0.159   2.591  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  23  24
BRANCH  23  28
ATOM     28  C   LIG    1        4.680   0.087  -1.176  0.00  0.00    +0.015 C 
BRANCH  28  30
ATOM     29  C   LIG    1        6.153   2.123  -0.631  0.00  0.00    +0.004 C 
ATOM     30  C   LIG    1        4.907   1.597  -1.322  0.00  0.00    -0.003 C 
ENDBRANCH  28  30
ENDBRANCH  23  28
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 10