REMARK  Name = BDB028731
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.306   0.126   1.217  0.00  0.00    -0.304 N 
ATOM      2  C   LIG    1        0.470  -0.303   0.011  0.00  0.00    +0.122 C 
ATOM      3  C   LIG    1        2.005  -0.269   0.274  0.00  0.00    +0.135 C 
ATOM      4  N   LIG    1        2.486   1.055   0.694  0.00  0.00    -0.297 N 
ATOM      5  C   LIG    1        3.729   1.587   0.401  0.00  0.00    +0.226 C 
ATOM      6  O   LIG    1        4.017   2.756   0.673  0.00  0.00    -0.275 OA
ATOM      7  C   LIG    1        1.493   1.909   1.355  0.00  0.00    +0.127 C 
ATOM      8  C   LIG    1        0.417   1.091   2.088  0.00  0.00    +0.126 C 
ENDROOT
BRANCH   2   9
ATOM      9  C   LIG    1        0.051  -1.707  -0.410  0.00  0.00    -0.025 A 
ATOM     10  C   LIG    1        0.184  -2.805   0.459  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1       -0.204  -4.084   0.054  0.00  0.00    +0.020 A 
ATOM     12  C   LIG    1       -0.732  -4.276  -1.220  0.00  0.00    +0.041 A 
ATOM     13 CL   LIG    1       -1.210  -5.852  -1.718  0.00  0.00    -0.084 Cl
ATOM     14  C   LIG    1       -0.876  -3.201  -2.094  0.00  0.00    +0.020 A 
ATOM     15  C   LIG    1       -0.487  -1.921  -1.690  0.00  0.00    +0.007 A 
ENDBRANCH   2   9
BRANCH   1  17
ATOM     16  C   LIG    1       -2.740   0.057   1.042  0.00  0.00    +0.066 A 
ATOM     17  C   LIG    1       -1.525   0.732   0.776  0.00  0.00    +0.143 A 
ATOM     18  N   LIG    1       -1.489   1.940   0.167  0.00  0.00    -0.238 NA
ATOM     19  C   LIG    1       -2.664   2.473  -0.240  0.00  0.00    +0.125 A 
ATOM     20  C   LIG    1       -3.898   1.866  -0.065  0.00  0.00    +0.075 A 
ATOM     21  C   LIG    1       -3.923   0.624   0.574  0.00  0.00    +0.040 A 
BRANCH  20  22
ATOM     22  C   LIG    1       -5.136   2.517  -0.594  0.00  0.00    +0.419 C 
ATOM     23  F   LIG    1       -5.114   3.873  -0.474  0.00  0.00    -0.166 F 
ATOM     24  F   LIG    1       -5.332   2.263  -1.917  0.00  0.00    -0.166 F 
ATOM     25  F   LIG    1       -6.271   2.108   0.038  0.00  0.00    -0.166 F 
ENDBRANCH  20  22
BRANCH  16  26
ATOM     26  N   LIG    1       -2.755  -1.237   1.596  0.00  0.00    -0.355 N 
ATOM     27  H   LIG    1       -1.856  -1.429   2.038  0.00  0.00    +0.142 HD
ATOM     28  H   LIG    1       -3.553  -1.433   2.188  0.00  0.00    +0.142 HD
ENDBRANCH  16  26
ENDBRANCH   1  17
BRANCH   5  29
ATOM     29  C   LIG    1        4.764   0.694  -0.234  0.00  0.00    +0.216 C 
BRANCH  29  30
ATOM     30  C   LIG    1        4.728   0.730  -1.727  0.00  0.00    +0.314 C 
ATOM     31  O   LIG    1        3.787   1.036  -2.440  0.00  0.00    -0.250 OA
BRANCH  30  32
ATOM     32  O   LIG    1        5.880   0.291  -2.275  0.00  0.00    -0.480 OA
ATOM     33  H   LIG    1        5.730   0.360  -3.242  0.00  0.00    +0.295 HD
ENDBRANCH  30  32
ENDBRANCH  29  30
ENDBRANCH   5  29
TORSDOF 7