REMARK  Name = BDB006868
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.536  -0.669  -0.121  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1        0.460  -1.552  -0.177  0.00  0.00    -0.269 N 
ATOM      3  C   LIG    1       -0.802  -1.347   0.410  0.00  0.00    +0.042 A 
ATOM      4  C   LIG    1       -1.661  -2.404   0.098  0.00  0.00    -0.016 A 
ATOM      5  C   LIG    1       -2.971  -2.418   0.564  0.00  0.00    +0.046 A 
ATOM      6  C   LIG    1       -3.411  -1.359   1.356  0.00  0.00    +0.150 A 
ATOM      7  C   LIG    1       -2.555  -0.303   1.671  0.00  0.00    +0.142 A 
ATOM      8  F   LIG    1       -4.685  -1.377   1.768  0.00  0.00    -0.203 F 
ATOM      9  C   LIG    1       -0.983  -3.429  -0.779  0.00  0.00    +0.008 C 
ATOM     10  C   LIG    1       -1.010  -4.827  -0.155  0.00  0.00    +0.017 C 
ATOM     11  C   LIG    1       -1.615  -3.453  -2.176  0.00  0.00    +0.017 C 
ATOM     12  C   LIG    1       -1.230  -0.297   1.209  0.00  0.00    +0.055 A 
ATOM     13  C   LIG    1        0.463  -2.872  -0.835  0.00  0.00    +0.124 C 
ATOM     14  O   LIG    1        1.463   0.450   0.390  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   7  15
ATOM     15  S   LIG    1       -3.109   0.993   2.740  0.00  0.00    +0.064 S 
ATOM     16  O   LIG    1       -4.148   0.469   3.599  0.00  0.00    -0.153 OA
ATOM     17  O   LIG    1       -1.929   1.608   3.314  0.00  0.00    -0.153 OA
BRANCH  15  18
ATOM     18  N   LIG    1       -3.802   2.115   1.697  0.00  0.00    -0.176 NA
ATOM     19  C   LIG    1       -2.949   2.898   0.780  0.00  0.00    +0.109 C 
ATOM     20  C   LIG    1       -3.740   2.959  -0.521  0.00  0.00    +0.018 C 
ATOM     21  C   LIG    1       -5.181   2.860  -0.057  0.00  0.00    +0.018 C 
ATOM     22  C   LIG    1       -5.096   1.823   1.056  0.00  0.00    +0.109 C 
ENDBRANCH  15  18
ENDBRANCH   7  15
BRANCH   1  23
ATOM     23  C   LIG    1        2.839  -1.200  -0.761  0.00  0.00    +0.181 C 
BRANCH  23  30
ATOM     24  C   LIG    1        5.030   3.053  -2.208  0.00  0.00    +0.025 C 
ATOM     25  C   LIG    1        5.132   1.833  -1.291  0.00  0.00    +0.065 C 
ATOM     26  N   LIG    1        5.335   2.275   0.103  0.00  0.00    -0.311 NA
ATOM     27  H   LIG    1        5.080   3.255   0.214  0.00  0.00    +0.122 HD
ATOM     28  C   LIG    1        4.547   1.478   1.056  0.00  0.00    +0.096 C 
ATOM     29  C   LIG    1        4.447  -0.023   0.706  0.00  0.00    +0.100 C 
ATOM     30  N   LIG    1        4.008  -0.312  -0.669  0.00  0.00    -0.291 NA
ATOM     31  C   LIG    1        3.911   0.894  -1.502  0.00  0.00    +0.103 C 
ENDBRANCH  23  30
ENDBRANCH   1  23
TORSDOF 4