REMARK  Name = BDB049604
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.109   2.947   0.301  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1       -1.365   1.573  -0.207  0.00  0.00    +0.061 A 
ATOM      3  N   LIG    1       -0.569   0.938  -1.144  0.00  0.00    -0.321 N 
ATOM      4  C   LIG    1       -1.065  -0.321  -1.401  0.00  0.00    +0.145 A 
ATOM      5  C   LIG    1       -2.188  -0.520  -0.601  0.00  0.00    +0.061 A 
ATOM      6  C   LIG    1       -2.817  -1.777  -0.682  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -2.291  -2.720  -1.564  0.00  0.00    +0.021 A 
ATOM      8  C   LIG    1       -1.176  -2.384  -2.315  0.00  0.00    +0.113 A 
ATOM      9  N   LIG    1       -0.525  -1.201  -2.271  0.00  0.00    -0.237 NA
ATOM     10  C   LIG    1       -2.377   0.689   0.123  0.00  0.00    +0.158 A 
ENDROOT
BRANCH   3  11
ATOM     11  C   LIG    1        0.604   1.492  -1.813  0.00  0.00    +0.158 C 
BRANCH  11  12
ATOM     12  C   LIG    1        1.841   1.424  -0.949  0.00  0.00    -0.024 A 
ATOM     13  C   LIG    1        2.433   0.185  -0.647  0.00  0.00    +0.054 A 
ATOM     14  C   LIG    1        3.586   0.099   0.144  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        4.141   1.278   0.639  0.00  0.00    +0.165 A 
ATOM     16  F   LIG    1        5.231   1.268   1.421  0.00  0.00    -0.202 F 
ATOM     17  C   LIG    1        3.574   2.517   0.345  0.00  0.00    +0.042 A 
ATOM     18  C   LIG    1        2.430   2.592  -0.449  0.00  0.00    +0.008 A 
BRANCH  14  19
ATOM     19  O   LIG    1        4.032  -1.180   0.339  0.00  0.00    -0.475 OA
BRANCH  19  20
ATOM     20  C   LIG    1        5.254  -1.380   1.040  0.00  0.00    +0.278 C 
ATOM     21  C   LIG    1        5.339  -2.877   1.335  0.00  0.00    +0.064 C 
BRANCH  20  22
ATOM     22  C   LIG    1        6.516  -0.988   0.252  0.00  0.00    +0.346 C 
ATOM     23  O   LIG    1        6.571  -0.832  -0.960  0.00  0.00    -0.247 OA
BRANCH  22  24
ATOM     24  O   LIG    1        7.614  -0.839   1.037  0.00  0.00    -0.478 OA
ATOM     25  H   LIG    1        7.439  -0.930   1.992  0.00  0.00    +0.295 HD
ENDBRANCH  22  24
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  14  19
ENDBRANCH  11  12
ENDBRANCH   3  11
BRANCH  10  26
ATOM     26  O   LIG    1       -3.315   1.011   1.045  0.00  0.00    -0.454 OA
BRANCH  26  27
ATOM     27  C   LIG    1       -4.596   0.529   0.953  0.00  0.00    +0.129 A 
ATOM     28  C   LIG    1       -5.162  -0.019   2.104  0.00  0.00    +0.048 A 
ATOM     29  C   LIG    1       -6.474  -0.495   2.073  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1       -7.215  -0.406   0.894  0.00  0.00    +0.041 A 
ATOM     31 CL   LIG    1       -8.831  -0.995   0.855  0.00  0.00    -0.084 Cl
ATOM     32  C   LIG    1       -6.658   0.163  -0.252  0.00  0.00    +0.023 A 
ATOM     33  C   LIG    1       -5.346   0.640  -0.221  0.00  0.00    +0.048 A 
ENDBRANCH  26  27
ENDBRANCH  10  26
TORSDOF 8