REMARK  Name = BDB012544
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.333   0.669  -0.912  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -0.922   0.863  -0.108  0.00  0.00    +0.159 C 
ATOM      3  C   LIG    1       -1.824   1.363  -1.168  0.00  0.00    +0.056 A 
ATOM      4  C   LIG    1       -1.236   1.425  -2.394  0.00  0.00    +0.060 A 
ATOM      5  C   LIG    1       -2.181   1.899  -3.308  0.00  0.00    +0.032 A 
ATOM      6  C   LIG    1       -3.343   2.114  -2.577  0.00  0.00    +0.086 A 
ATOM      7  N   LIG    1       -3.108   1.781  -1.257  0.00  0.00    -0.351 N 
ATOM      8  C   LIG    1       -4.074   1.865  -0.188  0.00  0.00    +0.148 C 
ATOM      9  C   LIG    1        0.130   0.989  -2.292  0.00  0.00    +0.254 C 
ATOM     10  O   LIG    1        0.909   0.947  -3.229  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  18
ATOM     11  C   LIG    1        3.047  -0.246   3.163  0.00  0.00    +0.049 C 
ATOM     12  C   LIG    1        2.857  -0.174   1.681  0.00  0.00    +0.016 A 
ATOM     13  C   LIG    1        4.031  -0.555   0.836  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1        5.075  -0.925   1.367  0.00  0.00    -0.267 OA
ATOM     15  N   LIG    1        3.839  -0.448  -0.536  0.00  0.00    -0.316 N 
ATOM     16  C   LIG    1        4.930  -0.794  -1.435  0.00  0.00    +0.152 C 
ATOM     17  C   LIG    1        2.634  -0.047  -1.095  0.00  0.00    +0.112 A 
ATOM     18  C   LIG    1        1.556   0.281  -0.356  0.00  0.00    +0.054 A 
ATOM     19  C   LIG    1        1.715   0.217   1.091  0.00  0.00    +0.033 A 
ENDBRANCH   1  18
BRANCH   2  20
ATOM     20  C   LIG    1       -1.449  -0.408   0.539  0.00  0.00    -0.018 A 
ATOM     21  C   LIG    1       -1.490  -1.629  -0.156  0.00  0.00    +0.045 A 
ATOM     22  C   LIG    1       -1.994  -2.774   0.458  0.00  0.00    +0.142 A 
ATOM     23  F   LIG    1       -2.016  -3.920  -0.238  0.00  0.00    -0.204 F 
ATOM     24  C   LIG    1       -2.469  -2.727   1.765  0.00  0.00    +0.076 A 
ATOM     25 CL   LIG    1       -3.095  -4.137   2.527  0.00  0.00    -0.081 Cl
ATOM     26  C   LIG    1       -2.444  -1.523   2.467  0.00  0.00    +0.023 A 
ATOM     27  C   LIG    1       -1.940  -0.370   1.857  0.00  0.00    +0.007 A 
ENDBRANCH   2  20
TORSDOF 2