REMARK  Name = BDB042782
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.301   0.413  -0.716  0.00  0.00    +0.088 C 
ATOM      2  C   LIG    1       -1.260   0.464   0.498  0.00  0.00    +0.091 C 
ATOM      3  C   LIG    1       -2.118  -0.798   0.587  0.00  0.00    +0.055 C 
ATOM      4  N   LIG    1       -2.534  -1.170   1.745  0.00  0.00    -0.279 NA
ATOM      5  C   LIG    1       -3.368  -2.359   1.932  0.00  0.00    +0.221 C 
ATOM      6  C   LIG    1       -3.842  -3.038   0.670  0.00  0.00    +0.185 C 
ATOM      7  C   LIG    1       -3.300  -2.592  -0.621  0.00  0.00    +0.033 A 
ATOM      8  C   LIG    1       -3.662  -3.244  -1.801  0.00  0.00    +0.050 A 
ATOM      9  C   LIG    1       -3.148  -2.786  -3.006  0.00  0.00    +0.126 A 
ATOM     10  F   LIG    1       -3.504  -3.391  -4.146  0.00  0.00    -0.205 F 
ATOM     11  C   LIG    1       -2.272  -1.705  -3.051  0.00  0.00    +0.062 A 
ATOM     12  C   LIG    1       -1.871  -1.071  -1.871  0.00  0.00    +0.040 A 
ATOM     13  O   LIG    1       -4.644  -3.970   0.694  0.00  0.00    -0.290 OA
ATOM     14  C   LIG    1       -2.430  -1.509  -0.660  0.00  0.00    +0.028 A 
ATOM     15  N   LIG    1       -1.039   0.049  -1.941  0.00  0.00    -0.339 N 
ATOM     16  H   LIG    1       -0.478   0.105  -2.790  0.00  0.00    +0.146 HD
ENDROOT
BRANCH   2  17
ATOM     17  C   LIG    1       -2.076   1.753   0.530  0.00  0.00    -0.001 A 
ATOM     18  C   LIG    1       -1.551   2.865   1.207  0.00  0.00    +0.130 A 
ATOM     19  F   LIG    1       -0.354   2.773   1.805  0.00  0.00    -0.205 F 
ATOM     20  C   LIG    1       -2.229   4.077   1.266  0.00  0.00    +0.077 A 
ATOM     21  C   LIG    1       -3.455   4.187   0.629  0.00  0.00    +0.126 A 
ATOM     22  F   LIG    1       -4.120   5.349   0.674  0.00  0.00    -0.205 F 
ATOM     23  C   LIG    1       -4.001   3.113  -0.065  0.00  0.00    +0.039 A 
ATOM     24  C   LIG    1       -3.312   1.898  -0.120  0.00  0.00    +0.010 A 
ENDBRANCH   2  17
BRANCH   1  27
ATOM     25  N   LIG    1        3.170  -0.055   0.068  0.00  0.00    -0.300 NA
ATOM     26  C   LIG    1        1.827  -0.106   0.653  0.00  0.00    +0.090 C 
ATOM     27  C   LIG    1        0.896  -0.541  -0.493  0.00  0.00    +0.025 C 
ATOM     28  C   LIG    1        1.832  -0.656  -1.701  0.00  0.00    +0.022 C 
ATOM     29  C   LIG    1        3.178  -0.964  -1.073  0.00  0.00    +0.085 C 
BRANCH  25  30
ATOM     30  C   LIG    1        4.231  -0.302   1.049  0.00  0.00    +0.112 C 
BRANCH  30  31
ATOM     31  C   LIG    1        5.669  -0.212   0.494  0.00  0.00    +0.174 C 
BRANCH  31  33
ATOM     32  C   LIG    1        5.892   2.161   0.537  0.00  0.00    +0.194 C 
ATOM     33  O   LIG    1        5.958   0.977  -0.244  0.00  0.00    -0.382 OA
ENDBRANCH  31  33
ENDBRANCH  30  31
ENDBRANCH  25  30
ENDBRANCH   1  27
TORSDOF 5