REMARK  Name = BDB048649
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.595  -1.011   1.245  0.00  0.00    +0.166 C 
ENDROOT
BRANCH   1   2
ATOM      2  O   LIG    1       -0.825  -1.583   2.545  0.00  0.00    -0.373 OA
BRANCH   2   4
ATOM      3  C   LIG    1        1.005  -0.841   3.952  0.00  0.00    +0.034 C 
ATOM      4  C   LIG    1       -0.478  -0.743   3.642  0.00  0.00    +0.157 C 
ENDBRANCH   2   4
ENDBRANCH   1   2
BRANCH   1   5
ATOM      5  C   LIG    1       -0.419  -2.162   0.238  0.00  0.00    +0.109 C 
BRANCH   5   6
ATOM      6  S   LIG    1        1.196  -3.023   0.411  0.00  0.00    -0.123 S 
BRANCH   6   7
ATOM      7  C   LIG    1        2.308  -1.775  -0.206  0.00  0.00    +0.008 A 
ATOM      8  C   LIG    1        3.332  -1.307   0.620  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        4.231  -0.325   0.172  0.00  0.00    -0.008 A 
ATOM     10  C   LIG    1        5.318   0.158   1.092  0.00  0.00    +0.047 C 
ATOM     11  C   LIG    1        4.107   0.182  -1.134  0.00  0.00    +0.124 A 
ATOM     12  C   LIG    1        3.094  -0.301  -1.966  0.00  0.00    +0.047 A 
ATOM     13  C   LIG    1        2.203  -1.276  -1.504  0.00  0.00    +0.018 A 
BRANCH  11  14
ATOM     14  O   LIG    1        5.028   1.132  -1.490  0.00  0.00    -0.481 OA
BRANCH  14  15
ATOM     15  C   LIG    1        4.939   1.665  -2.815  0.00  0.00    +0.349 C 
BRANCH  15  16
ATOM     16  C   LIG    1        6.040   2.697  -2.996  0.00  0.00    +0.343 C 
ATOM     17  O   LIG    1        6.198   3.354  -4.014  0.00  0.00    -0.247 OA
BRANCH  16  18
ATOM     18  O   LIG    1        6.843   2.823  -1.911  0.00  0.00    -0.478 OA
ATOM     19  H   LIG    1        6.541   2.205  -1.209  0.00  0.00    +0.295 HD
ENDBRANCH  16  18
ENDBRANCH  15  16
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   6   7
ENDBRANCH   5   6
ENDBRANCH   1   5
BRANCH   1  20
ATOM     20  C   LIG    1       -1.789  -0.123   0.830  0.00  0.00    +0.261 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -2.949  -0.931   0.611  0.00  0.00    -0.489 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -4.095  -0.295   0.226  0.00  0.00    +0.121 A 
ATOM     23  C   LIG    1       -5.193  -1.138   0.040  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -6.430  -0.625  -0.356  0.00  0.00    +0.016 A 
ATOM     25  C   LIG    1       -6.590   0.751  -0.568  0.00  0.00    +0.055 A 
ATOM     26  C   LIG    1       -5.482   1.593  -0.388  0.00  0.00    +0.016 A 
ATOM     27  C   LIG    1       -4.244   1.074   0.009  0.00  0.00    +0.046 A 
BRANCH  25  28
ATOM     28  C   LIG    1       -7.917   1.313  -1.017  0.00  0.00    +0.417 C 
ATOM     29  F   LIG    1       -8.142   2.577  -0.561  0.00  0.00    -0.166 F 
ATOM     30  F   LIG    1       -8.983   0.573  -0.602  0.00  0.00    -0.166 F 
ATOM     31  F   LIG    1       -8.015   1.383  -2.373  0.00  0.00    -0.166 F 
ENDBRANCH  25  28
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   1  20
TORSDOF 13