REMARK  Name = BDB012594
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.345  -0.987  -0.345  0.00  0.00    +0.064 A 
ATOM      2  C   LIG    1        1.987  -0.652  -0.345  0.00  0.00    +0.081 A 
ATOM      3  C   LIG    1        0.681  -1.238  -0.426  0.00  0.00    +0.255 C 
ATOM      4  N   LIG    1       -0.241  -0.147  -0.370  0.00  0.00    -0.253 N 
ATOM      5  C   LIG    1        0.471   1.171  -0.214  0.00  0.00    +0.159 C 
ATOM      6  O   LIG    1        0.482  -2.436  -0.541  0.00  0.00    -0.269 OA
ATOM      7  C   LIG    1        1.871   0.699  -0.234  0.00  0.00    +0.058 A 
ATOM      8  N   LIG    1        3.105   1.250  -0.158  0.00  0.00    -0.349 N 
ATOM      9  C   LIG    1        3.432   2.648  -0.020  0.00  0.00    +0.148 C 
ATOM     10  C   LIG    1        4.022   0.217  -0.227  0.00  0.00    +0.109 A 
ENDROOT
BRANCH   4  11
ATOM     11  C   LIG    1       -1.627  -0.270  -0.501  0.00  0.00    +0.055 A 
ATOM     12  C   LIG    1       -2.270  -1.457  -0.492  0.00  0.00    +0.118 A 
ATOM     13  N   LIG    1       -3.656  -1.508  -0.611  0.00  0.00    -0.280 N 
ATOM     14  C   LIG    1       -4.453  -0.386  -0.746  0.00  0.00    +0.164 A 
ATOM     15  N   LIG    1       -5.715  -0.746  -0.832  0.00  0.00    -0.129 NA
ATOM     16  N   LIG    1       -5.769  -2.115  -0.752  0.00  0.00    -0.128 NA
ATOM     17  C   LIG    1       -3.819   0.895  -0.775  0.00  0.00    -0.004 A 
ATOM     18  C   LIG    1       -4.602   2.173  -0.934  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -4.536  -2.567  -0.619  0.00  0.00    +0.204 A 
ATOM     20  C   LIG    1       -2.469   0.927  -0.661  0.00  0.00    +0.032 A 
BRANCH  19  21
ATOM     21  C   LIG    1       -4.114  -3.975  -0.493  0.00  0.00    +0.408 C 
ATOM     22  F   LIG    1       -3.432  -4.182   0.667  0.00  0.00    -0.201 F 
ATOM     23  F   LIG    1       -3.264  -4.326  -1.497  0.00  0.00    -0.201 F 
ENDBRANCH  19  21
ENDBRANCH   4  11
BRANCH   5  24
ATOM     24  C   LIG    1        0.133   1.916   1.066  0.00  0.00    -0.021 A 
ATOM     25  C   LIG    1       -0.055   3.310   1.031  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -0.353   4.019   2.197  0.00  0.00    +0.020 A 
ATOM     27  C   LIG    1       -0.460   3.345   3.411  0.00  0.00    +0.041 A 
ATOM     28 CL   LIG    1       -0.826   4.221   4.845  0.00  0.00    -0.084 Cl
ATOM     29  C   LIG    1       -0.269   1.967   3.469  0.00  0.00    +0.020 A 
ATOM     30  C   LIG    1        0.030   1.257   2.304  0.00  0.00    +0.007 A 
ENDBRANCH   5  24
BRANCH   1  33
ATOM     31  C   LIG    1        5.431  -4.077  -0.581  0.00  0.00    +0.109 C 
ATOM     32  C   LIG    1        5.200  -2.592  -0.454  0.00  0.00    +0.214 C 
ATOM     33  N   LIG    1        3.859  -2.265  -0.445  0.00  0.00    -0.284 N 
ATOM     34  H   LIG    1        3.170  -3.006  -0.525  0.00  0.00    +0.155 HD
ATOM     35  O   LIG    1        6.147  -1.814  -0.395  0.00  0.00    -0.276 OA
ENDBRANCH   1  33
TORSDOF 4