REMARK  Name = BDB012822
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.908  -0.281  -0.531  0.00  0.00    +0.057 C 
ATOM      2  C   LIG    1        0.026   0.377   0.481  0.00  0.00    +0.117 C 
ATOM      3  N   LIG    1        1.339   0.320  -0.149  0.00  0.00    -0.296 N 
ATOM      4  C   LIG    1        2.439   0.851   0.510  0.00  0.00    +0.264 C 
ATOM      5  O   LIG    1        2.315   1.383   1.611  0.00  0.00    -0.268 OA
ATOM      6  C   LIG    1        1.349  -0.671  -1.220  0.00  0.00    +0.109 C 
ATOM      7  C   LIG    1       -0.004  -1.369  -1.124  0.00  0.00    +0.030 C 
ENDROOT
BRANCH   1  11
ATOM      8  C   LIG    1       -3.170  -3.593   2.245  0.00  0.00    +0.065 C 
ATOM      9  C   LIG    1       -3.266  -2.347   1.417  0.00  0.00    +0.039 A 
ATOM     10  N   LIG    1       -2.129  -1.900   0.837  0.00  0.00    -0.256 NA
ATOM     11  C   LIG    1       -2.188  -0.777   0.085  0.00  0.00    +0.047 A 
ATOM     12  C   LIG    1       -3.372  -0.067  -0.093  0.00  0.00    +0.032 A 
ATOM     13  C   LIG    1       -4.545  -0.531   0.507  0.00  0.00    -0.012 A 
ATOM     14  C   LIG    1       -4.485  -1.696   1.273  0.00  0.00    +0.031 A 
BRANCH  13  15
ATOM     15  C   LIG    1       -5.806   0.171   0.340  0.00  0.00    +0.020 A 
ATOM     16  C   LIG    1       -5.942   1.529   0.143  0.00  0.00    +0.122 A 
ATOM     17  N   LIG    1       -7.288   1.780   0.051  0.00  0.00    -0.211 N 
ATOM     18  N   LIG    1       -8.042   0.661   0.177  0.00  0.00    -0.174 NA
ATOM     19  C   LIG    1       -7.138  -0.306   0.354  0.00  0.00    +0.143 A 
BRANCH  17  20
ATOM     20  C   LIG    1       -7.905   3.086  -0.159  0.00  0.00    +0.464 C 
ATOM     21  F   LIG    1       -7.494   3.635  -1.335  0.00  0.00    -0.183 F 
ATOM     22  F   LIG    1       -7.545   3.960   0.821  0.00  0.00    -0.183 F 
ENDBRANCH  17  20
ENDBRANCH  13  15
ENDBRANCH   1  11
BRANCH   4  23
ATOM     23  C   LIG    1        3.723   0.758  -0.138  0.00  0.00    +0.121 A 
ATOM     24  N   LIG    1        3.966   0.917  -1.472  0.00  0.00    -0.272 N 
ATOM     25  H   LIG    1        3.297   1.136  -2.201  0.00  0.00    +0.189 HD
ATOM     26  N   LIG    1        5.254   0.776  -1.821  0.00  0.00    -0.178 NA
ATOM     27  C   LIG    1        5.887   0.599  -0.653  0.00  0.00    +0.066 A 
ATOM     28  C   LIG    1        4.973   0.599   0.427  0.00  0.00    +0.057 A 
BRANCH  27  29
ATOM     29  C   LIG    1        7.380   0.438  -0.617  0.00  0.00    +0.033 C 
ATOM     30  C   LIG    1        8.049   1.566   0.171  0.00  0.00    +0.014 C 
ATOM     31  C   LIG    1        7.785  -0.925  -0.053  0.00  0.00    +0.014 C 
ENDBRANCH  27  29
ENDBRANCH   4  23
TORSDOF 5