REMARK  Name = BDB049612
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.472  -0.690   1.778  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -1.067  -0.558   0.420  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1       -0.360  -0.759  -0.751  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1       -1.184  -0.546  -1.835  0.00  0.00    +0.148 A 
ATOM      5  C   LIG    1       -2.444  -0.186  -1.362  0.00  0.00    +0.062 A 
ATOM      6  C   LIG    1       -3.427   0.120  -2.322  0.00  0.00    +0.019 A 
ATOM      7  C   LIG    1       -3.077   0.021  -3.668  0.00  0.00    +0.060 A 
ATOM      8  C   LIG    1       -1.789  -0.363  -4.000  0.00  0.00    +0.215 A 
ATOM      9  F   LIG    1       -1.483  -0.449  -5.304  0.00  0.00    -0.184 F 
ATOM     10  N   LIG    1       -0.804  -0.656  -3.126  0.00  0.00    -0.201 NA
ATOM     11  C   LIG    1       -2.360  -0.223   0.057  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  12
ATOM     12  C   LIG    1        1.036  -1.170  -0.869  0.00  0.00    +0.158 C 
BRANCH  12  13
ATOM     13  C   LIG    1        1.989  -0.012  -0.693  0.00  0.00    -0.024 A 
ATOM     14  C   LIG    1        2.821   0.060   0.434  0.00  0.00    +0.052 A 
ATOM     15  C   LIG    1        3.710   1.127   0.593  0.00  0.00    +0.140 A 
ATOM     16  C   LIG    1        3.745   2.159  -0.350  0.00  0.00    +0.083 A 
ATOM     17 CL   LIG    1        4.767   3.534  -0.153  0.00  0.00    -0.080 Cl
ATOM     18  C   LIG    1        2.930   2.091  -1.479  0.00  0.00    +0.024 A 
ATOM     19  C   LIG    1        2.063   1.008  -1.654  0.00  0.00    +0.007 A 
BRANCH  15  20
ATOM     20  O   LIG    1        4.465   1.153   1.737  0.00  0.00    -0.476 OA
BRANCH  20  21
ATOM     21  C   LIG    1        5.797   0.678   1.508  0.00  0.00    +0.278 C 
ATOM     22  C   LIG    1        6.714   1.407   2.483  0.00  0.00    +0.064 C 
BRANCH  21  23
ATOM     23  C   LIG    1        5.971  -0.824   1.726  0.00  0.00    +0.346 C 
ATOM     24  O   LIG    1        6.864  -1.513   1.255  0.00  0.00    -0.247 OA
BRANCH  23  25
ATOM     25  O   LIG    1        5.065  -1.382   2.556  0.00  0.00    -0.478 OA
ATOM     26  H   LIG    1        5.352  -2.316   2.626  0.00  0.00    +0.295 HD
ENDBRANCH  23  25
ENDBRANCH  21  23
ENDBRANCH  20  21
ENDBRANCH  15  20
ENDBRANCH  12  13
ENDBRANCH   3  12
BRANCH  11  27
ATOM     27  O   LIG    1       -3.298   0.060   0.992  0.00  0.00    -0.454 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.624  -0.212   0.770  0.00  0.00    +0.129 A 
ATOM     29  C   LIG    1       -5.062  -1.478   0.373  0.00  0.00    +0.048 A 
ATOM     30  C   LIG    1       -6.426  -1.713   0.192  0.00  0.00    +0.023 A 
ATOM     31  C   LIG    1       -7.342  -0.686   0.425  0.00  0.00    +0.041 A 
ATOM     32 CL   LIG    1       -9.023  -0.976   0.200  0.00  0.00    -0.084 Cl
ATOM     33  C   LIG    1       -6.907   0.571   0.845  0.00  0.00    +0.023 A 
ATOM     34  C   LIG    1       -5.542   0.806   1.026  0.00  0.00    +0.048 A 
ENDBRANCH  27  28
ENDBRANCH  11  27
TORSDOF 8