REMARK  Name = BDB047596
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.032  -0.039   0.068  0.00  0.00    +0.072 A 
ATOM      2  C   LIG    1       -0.126   1.226   0.637  0.00  0.00    +0.135 A 
ATOM      3  F   LIG    1       -1.185   2.013   0.400  0.00  0.00    -0.205 F 
ATOM      4  C   LIG    1        0.885   1.694   1.468  0.00  0.00    +0.039 A 
ATOM      5  C   LIG    1        2.011   0.901   1.709  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        2.143  -0.359   1.103  0.00  0.00    -0.041 A 
ATOM      7  C   LIG    1        1.102  -0.830   0.289  0.00  0.00    +0.020 A 
ENDROOT
BRANCH   1  12
ATOM      8  N   LIG    1       -5.136   0.128   0.040  0.00  0.00    -0.301 NA
ATOM      9  C   LIG    1       -4.552  -0.243  -1.269  0.00  0.00    +0.103 C 
ATOM     10  C   LIG    1       -3.383  -1.250  -1.259  0.00  0.00    +0.123 C 
ATOM     11  N   LIG    1       -2.317  -0.902  -0.318  0.00  0.00    -0.296 N 
ATOM     12  C   LIG    1       -1.075  -0.542  -0.840  0.00  0.00    +0.249 C 
ATOM     13  O   LIG    1       -0.758  -0.672  -2.021  0.00  0.00    -0.270 OA
ATOM     14  C   LIG    1       -2.675  -0.758   1.099  0.00  0.00    +0.109 C 
ATOM     15  C   LIG    1       -3.924  -1.528   1.530  0.00  0.00    +0.034 C 
ATOM     16  C   LIG    1       -5.257  -1.010   0.957  0.00  0.00    +0.086 C 
BRANCH   8  18
ATOM     17  C   LIG    1       -6.322   2.137  -0.875  0.00  0.00    +0.020 C 
ATOM     18  C   LIG    1       -6.427   0.818  -0.115  0.00  0.00    +0.081 C 
ENDBRANCH   8  18
ENDBRANCH   1  12
BRANCH   6  19
ATOM     19  C   LIG    1        3.365  -1.217   1.344  0.00  0.00    +0.093 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.679  -0.473   1.142  0.00  0.00    +0.074 A 
ATOM     21  C   LIG    1        5.173  -0.191  -0.231  0.00  0.00    +0.011 A 
ATOM     22  C   LIG    1        6.377   0.503  -0.342  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1        6.910   0.814  -1.600  0.00  0.00    +0.014 A 
ATOM     24  C   LIG    1        6.232   0.427  -2.754  0.00  0.00    +0.001 A 
ATOM     25  C   LIG    1        5.027  -0.268  -2.650  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1        7.088   0.910   0.880  0.00  0.00    +0.272 A 
ATOM     27  O   LIG    1        8.150   1.519   0.831  0.00  0.00    -0.266 OA
ATOM     28  N   LIG    1        6.492   0.567   2.068  0.00  0.00    -0.242 N 
ATOM     29  H   LIG    1        6.971   0.837   2.922  0.00  0.00    +0.192 HD
ATOM     30  C   LIG    1        4.497  -0.579  -1.394  0.00  0.00    +0.010 A 
ATOM     31  N   LIG    1        5.319  -0.105   2.214  0.00  0.00    -0.175 NA
ENDBRANCH  19  20
ENDBRANCH   6  19
TORSDOF 4