REMARK  Name = BDB039266
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.464   1.521   3.011  0.00  0.00    +0.139 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1        1.436   0.731   2.199  0.00  0.00    +0.113 A 
ATOM      3  S   LIG    1        3.010   1.327   1.855  0.00  0.00    -0.050 S 
ATOM      4  C   LIG    1        3.305  -0.124   0.972  0.00  0.00    +0.132 A 
ATOM      5  N   LIG    1        2.275  -0.952   0.991  0.00  0.00    -0.141 NA
ATOM      6  N   LIG    1        1.202  -0.465   1.704  0.00  0.00    -0.145 NA
BRANCH   4   7
ATOM      7  C   LIG    1        4.582  -0.401   0.286  0.00  0.00    +0.009 A 
ATOM      8  C   LIG    1        4.779  -1.667  -0.293  0.00  0.00    +0.011 A 
ATOM      9  C   LIG    1        5.968  -1.988  -0.958  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        6.996  -1.044  -1.070  0.00  0.00    +0.055 A 
ATOM     11  C   LIG    1        6.813   0.218  -0.492  0.00  0.00    +0.013 A 
ATOM     12  C   LIG    1        5.621   0.536   0.173  0.00  0.00    +0.011 A 
BRANCH  10  13
ATOM     13  C   LIG    1        8.290  -1.392  -1.766  0.00  0.00    +0.417 C 
ATOM     14  F   LIG    1        8.137  -2.326  -2.746  0.00  0.00    -0.166 F 
ATOM     15  F   LIG    1        8.877  -0.318  -2.365  0.00  0.00    -0.166 F 
ATOM     16  F   LIG    1        9.219  -1.896  -0.908  0.00  0.00    -0.166 F 
ENDBRANCH  10  13
ENDBRANCH   4   7
ENDBRANCH   1   2
BRANCH   1  17
ATOM     17  S   LIG    1       -0.343   2.848   2.046  0.00  0.00    -0.118 S 
BRANCH  17  23
ATOM     18  C   LIG    1       -2.206  -0.648  -1.447  0.00  0.00    +0.047 C 
ATOM     19  C   LIG    1       -2.499   0.315  -0.329  0.00  0.00    -0.008 A 
ATOM     20  C   LIG    1       -3.810   0.497   0.148  0.00  0.00    +0.125 A 
ATOM     21  C   LIG    1       -4.040   1.408   1.181  0.00  0.00    +0.047 A 
ATOM     22  C   LIG    1       -2.978   2.118   1.752  0.00  0.00    +0.018 A 
ATOM     23  C   LIG    1       -1.672   1.925   1.301  0.00  0.00    +0.009 A 
ATOM     24  C   LIG    1       -1.442   1.035   0.251  0.00  0.00    +0.021 A 
BRANCH  20  25
ATOM     25  O   LIG    1       -4.771  -0.253  -0.475  0.00  0.00    -0.478 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -6.123  -0.209   0.005  0.00  0.00    +0.278 C 
ATOM     27  C   LIG    1       -6.883   0.920  -0.678  0.00  0.00    +0.064 C 
BRANCH  26  28
ATOM     28  C   LIG    1       -6.778  -1.542  -0.364  0.00  0.00    +0.346 C 
ATOM     29  O   LIG    1       -7.955  -1.809  -0.172  0.00  0.00    -0.247 OA
BRANCH  28  30
ATOM     30  O   LIG    1       -5.916  -2.427  -0.925  0.00  0.00    -0.478 OA
ATOM     31  H   LIG    1       -5.027  -2.012  -0.998  0.00  0.00    +0.295 HD
ENDBRANCH  28  30
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH  20  25
ENDBRANCH  17  23
ENDBRANCH   1  17
TORSDOF 9