REMARK  Name = BDB003593
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.532  -0.784  -0.112  0.00  0.00    -0.015 A 
ATOM      2  C   LIG    1        1.661   0.027  -0.859  0.00  0.00    +0.036 A 
ATOM      3  C   LIG    1        0.356   0.287  -0.413  0.00  0.00    +0.101 A 
ATOM      4  C   LIG    1       -0.097  -0.297   0.770  0.00  0.00    +0.062 A 
ATOM      5  C   LIG    1        0.762  -1.107   1.525  0.00  0.00    +0.015 A 
ATOM      6  C   LIG    1        2.063  -1.353   1.082  0.00  0.00    +0.009 A 
ENDROOT
BRANCH   1   8
ATOM      7  C   LIG    1        4.932  -0.064  -0.509  0.00  0.00    +0.018 A 
ATOM      8  C   LIG    1        3.906  -1.037  -0.574  0.00  0.00    -0.004 A 
ATOM      9  C   LIG    1        4.215  -2.305  -1.109  0.00  0.00    +0.012 A 
ATOM     10  C   LIG    1        5.498  -2.598  -1.572  0.00  0.00    +0.039 A 
ATOM     11  C   LIG    1        6.484  -1.625  -1.508  0.00  0.00    +0.124 A 
ATOM     12  F   LIG    1        7.715  -1.905  -1.954  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        6.216  -0.366  -0.986  0.00  0.00    +0.053 A 
BRANCH   7  15
ATOM     14  C   LIG    1        5.100   1.248   1.887  0.00  0.00    +0.090 C 
ATOM     15  S   LIG    1        4.674   1.583   0.159  0.00  0.00    -0.128 S 
ENDBRANCH   7  15
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  S   LIG    1       -0.706   1.276  -1.435  0.00  0.00    -0.005 S 
ATOM     17  O   LIG    1        0.021   1.531  -2.668  0.00  0.00    -0.170 OA
ATOM     18  O   LIG    1       -1.989   0.607  -1.500  0.00  0.00    -0.170 OA
ATOM     19  C   LIG    1       -0.878   2.833  -0.609  0.00  0.00    +0.200 C 
ENDBRANCH   3  16
BRANCH   4  20
ATOM     20  C   LIG    1       -1.415  -0.012   1.354  0.00  0.00    +0.248 C 
ATOM     21  N   LIG    1       -2.440  -0.943   1.220  0.00  0.00    -0.296 N 
ATOM     22  C   LIG    1       -2.383  -2.092   0.324  0.00  0.00    +0.132 C 
ATOM     23  O   LIG    1       -1.502   1.037   1.988  0.00  0.00    -0.270 OA
BRANCH  21  24
ATOM     24  C   LIG    1       -3.745  -0.598   1.785  0.00  0.00    +0.143 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.554   0.228   0.817  0.00  0.00    -0.024 A 
ATOM     26  C   LIG    1       -4.532   1.574   0.836  0.00  0.00    +0.075 A 
ATOM     27  C   LIG    1       -5.327   2.354  -0.143  0.00  0.00    +0.249 A 
ATOM     28  O   LIG    1       -5.290   3.579  -0.162  0.00  0.00    -0.268 OA
ATOM     29  N   LIG    1       -6.100   1.617  -1.007  0.00  0.00    -0.329 N 
ATOM     30  H   LIG    1       -6.636   2.150  -1.680  0.00  0.00    +0.168 HD
ATOM     31  C   LIG    1       -6.144   0.248  -1.012  0.00  0.00    +0.086 A 
ATOM     32  C   LIG    1       -5.412  -0.456  -0.139  0.00  0.00    +0.023 A 
ENDBRANCH  24  25
ENDBRANCH  21  24
ENDBRANCH   4  20
TORSDOF 6