REMARK  Name = BDB054591
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.762   1.664  -2.192  0.00  0.00    -0.005 A 
ATOM      2  C   LIG    1        3.331   2.355  -1.105  0.00  0.00    +0.134 A 
ATOM      3  C   LIG    1        4.502   3.105  -1.282  0.00  0.00    +0.046 A 
ATOM      4  C   LIG    1        5.159   3.117  -2.510  0.00  0.00    +0.004 A 
ATOM      5  C   LIG    1        4.634   2.400  -3.579  0.00  0.00    +0.000 A 
ATOM      6  C   LIG    1        3.443   1.687  -3.423  0.00  0.00    +0.007 A 
ENDROOT
BRANCH   1   7
ATOM      7  C   LIG    1        1.438   0.940  -2.128  0.00  0.00    +0.048 C 
BRANCH   7   8
ATOM      8  C   LIG    1        0.261   1.891  -1.927  0.00  0.00    +0.102 C 
BRANCH   8  11
ATOM      9  N   LIG    1       -1.904   1.795  -0.792  0.00  0.00    -0.190 N 
ATOM     10  H   LIG    1       -1.666   2.716  -0.433  0.00  0.00    +0.176 HD
ATOM     11  C   LIG    1       -1.005   1.120  -1.632  0.00  0.00    +0.232 C 
ATOM     12  O   LIG    1       -1.227   0.011  -2.095  0.00  0.00    -0.274 OA
BRANCH   9  13
ATOM     13  S   LIG    1       -3.494   1.412  -0.547  0.00  0.00    +0.045 S 
ATOM     14  O   LIG    1       -4.065   2.617   0.022  0.00  0.00    -0.155 OA
ATOM     15  O   LIG    1       -4.058   0.837  -1.746  0.00  0.00    -0.155 OA
BRANCH  13  16
ATOM     16  C   LIG    1       -3.464   0.189   0.762  0.00  0.00    +0.188 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -2.822  -1.133   0.372  0.00  0.00    +0.024 C 
BRANCH  17  18
ATOM     18  C   LIG    1       -2.897  -2.190   1.479  0.00  0.00    +0.001 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -5.128  -3.197   0.751  0.00  0.00    +0.004 C 
ATOM     20  C   LIG    1       -4.305  -2.624   1.894  0.00  0.00    -0.003 C 
ENDBRANCH  18  20
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   9  13
ENDBRANCH   8  11
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   2  21
ATOM     21  O   LIG    1        2.764   2.451   0.149  0.00  0.00    -0.436 OA
BRANCH  21  22
ATOM     22  C   LIG    1        2.537   1.278   0.834  0.00  0.00    +0.239 A 
ATOM     23  C   LIG    1        3.558   0.446   1.294  0.00  0.00    +0.103 A 
ATOM     24 CL   LIG    1        5.236   0.767   1.079  0.00  0.00    -0.078 Cl
ATOM     25  C   LIG    1        3.202  -0.694   2.017  0.00  0.00    +0.039 A 
ATOM     26  C   LIG    1        1.856  -0.965   2.284  0.00  0.00    +0.074 A 
ATOM     27  C   LIG    1        0.917  -0.053   1.827  0.00  0.00    +0.127 A 
ATOM     28  N   LIG    1        1.222   1.057   1.116  0.00  0.00    -0.219 NA
BRANCH  26  29
ATOM     29  C   LIG    1        1.422  -2.156   3.082  0.00  0.00    +0.419 C 
ATOM     30  F   LIG    1        2.296  -3.196   3.007  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1        1.289  -1.867   4.404  0.00  0.00    -0.166 F 
ATOM     32  F   LIG    1        0.218  -2.648   2.682  0.00  0.00    -0.166 F 
ENDBRANCH  26  29
ENDBRANCH  21  22
ENDBRANCH   2  21
TORSDOF 11