REMARK  Name = BDB012568
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.172  -3.917   1.940  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1       -2.988  -2.844   0.934  0.00  0.00    -0.020 A 
ATOM      3  C   LIG    1       -1.817  -2.106   0.690  0.00  0.00    +0.063 A 
ATOM      4  C   LIG    1       -0.453  -1.962   1.125  0.00  0.00    +0.254 C 
ATOM      5  N   LIG    1        0.108  -0.929   0.311  0.00  0.00    -0.253 N 
ATOM      6  C   LIG    1       -0.906  -0.378  -0.659  0.00  0.00    +0.159 C 
ATOM      7  O   LIG    1        0.059  -2.640   2.000  0.00  0.00    -0.270 OA
ATOM      8  C   LIG    1       -2.068  -1.221  -0.314  0.00  0.00    +0.056 A 
ATOM      9  N   LIG    1       -3.349  -1.351  -0.728  0.00  0.00    -0.351 N 
ATOM     10  C   LIG    1       -4.010  -0.592  -1.760  0.00  0.00    +0.148 C 
ATOM     11  C   LIG    1       -3.928  -2.349   0.033  0.00  0.00    +0.089 A 
ENDROOT
BRANCH   5  12
ATOM     12  C   LIG    1        1.440  -0.508   0.330  0.00  0.00    +0.055 A 
ATOM     13  C   LIG    1        1.962   0.297  -0.620  0.00  0.00    +0.118 A 
ATOM     14  N   LIG    1        3.295   0.691  -0.555  0.00  0.00    -0.280 N 
ATOM     15  C   LIG    1        4.161   0.303   0.450  0.00  0.00    +0.164 A 
ATOM     16  N   LIG    1        5.348   0.829   0.237  0.00  0.00    -0.129 NA
ATOM     17  N   LIG    1        5.280   1.573  -0.916  0.00  0.00    -0.128 NA
ATOM     18  C   LIG    1        3.655  -0.543   1.485  0.00  0.00    -0.004 A 
ATOM     19  C   LIG    1        4.512  -1.008   2.635  0.00  0.00    +0.047 C 
ATOM     20  C   LIG    1        4.049   1.488  -1.385  0.00  0.00    +0.204 A 
ATOM     21  C   LIG    1        2.353  -0.916   1.409  0.00  0.00    +0.032 A 
BRANCH  20  22
ATOM     22  C   LIG    1        3.514   2.123  -2.603  0.00  0.00    +0.408 C 
ATOM     23  F   LIG    1        2.458   2.933  -2.313  0.00  0.00    -0.201 F 
ATOM     24  F   LIG    1        3.028   1.190  -3.469  0.00  0.00    -0.201 F 
ENDBRANCH  20  22
ENDBRANCH   5  12
BRANCH   6  25
ATOM     25  C   LIG    1       -1.189   1.105  -0.481  0.00  0.00    -0.021 A 
ATOM     26  C   LIG    1       -1.252   1.943  -1.608  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1       -1.516   3.308  -1.468  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -1.727   3.847  -0.201  0.00  0.00    +0.041 A 
ATOM     29 CL   LIG    1       -2.055   5.527  -0.032  0.00  0.00    -0.084 Cl
ATOM     30  C   LIG    1       -1.679   3.033   0.927  0.00  0.00    +0.020 A 
ATOM     31  C   LIG    1       -1.413   1.668   0.788  0.00  0.00    +0.007 A 
ENDBRANCH   6  25
TORSDOF 3