REMARK  Name = BDB052228
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.185   0.587   0.581  0.00  0.00    +0.129 A 
ATOM      2  N   LIG    1        0.022   1.075   0.120  0.00  0.00    -0.207 NA
ATOM      3  C   LIG    1       -1.080   0.324   0.268  0.00  0.00    +0.192 A 
ATOM      4  N   LIG    1       -1.109  -0.884   0.831  0.00  0.00    -0.210 NA
ATOM      5  C   LIG    1        0.069  -1.315   1.300  0.00  0.00    +0.135 A 
ATOM      6 CL   LIG    1       -0.001  -2.850   2.064  0.00  0.00    -0.062 Cl
ATOM      7  C   LIG    1        1.252  -0.630   1.213  0.00  0.00    +0.084 A 
ENDROOT
BRANCH   1   8
ATOM      8  N   LIG    1        2.296   1.420   0.434  0.00  0.00    -0.299 N 
ATOM      9  H   LIG    1        2.000   2.294   0.006  0.00  0.00    +0.154 HD
BRANCH   8  13
ATOM     10  C   LIG    1        6.445   0.706  -0.099  0.00  0.00    -0.045 A 
ATOM     11  C   LIG    1        5.959   1.952   0.311  0.00  0.00    +0.006 A 
ATOM     12  C   LIG    1        4.585   2.165   0.470  0.00  0.00    +0.023 A 
ATOM     13  C   LIG    1        3.658   1.145   0.224  0.00  0.00    +0.032 A 
ATOM     14  C   LIG    1        4.146  -0.098  -0.187  0.00  0.00    +0.023 A 
ATOM     15  C   LIG    1        5.520  -0.316  -0.351  0.00  0.00    +0.006 A 
BRANCH  10  17
ATOM     16  C   LIG    1        8.460  -0.635   0.622  0.00  0.00    +0.012 C 
ATOM     17  C   LIG    1        7.939   0.494  -0.270  0.00  0.00    +0.013 C 
ATOM     18  C   LIG    1        8.300   0.242  -1.735  0.00  0.00    +0.012 C 
ENDBRANCH  10  17
ENDBRANCH   8  13
ENDBRANCH   1   8
BRANCH   3  19
ATOM     19  S   LIG    1       -2.585   0.996  -0.384  0.00  0.00    -0.066 S 
BRANCH  19  20
ATOM     20  C   LIG    1       -3.815   0.056   0.611  0.00  0.00    +0.193 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -5.233   0.439   0.182  0.00  0.00    -0.016 A 
ATOM     22  C   LIG    1       -6.027  -0.389  -0.672  0.00  0.00    -0.013 A 
ATOM     23  C   LIG    1       -7.340   0.041  -1.004  0.00  0.00    -0.018 A 
ATOM     24  C   LIG    1       -8.159  -0.747  -1.831  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1       -7.707  -1.956  -2.350  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -6.425  -2.392  -2.051  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -7.829   1.260  -0.516  0.00  0.00    +0.008 A 
ATOM     28  C   LIG    1       -7.043   2.074   0.289  0.00  0.00    +0.001 A 
ATOM     29  C   LIG    1       -5.599  -1.621  -1.228  0.00  0.00    +0.009 A 
ATOM     30  C   LIG    1       -5.758   1.671   0.631  0.00  0.00    +0.006 A 
ENDBRANCH  20  21
BRANCH  20  31
ATOM     31  C   LIG    1       -3.592   0.261   2.111  0.00  0.00    +0.323 C 
ATOM     32  O   LIG    1       -3.006   1.175   2.671  0.00  0.00    -0.249 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -4.163  -0.714   2.858  0.00  0.00    -0.480 OA
ATOM     34  H   LIG    1       -3.960  -0.458   3.782  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  20  31
ENDBRANCH  19  20
ENDBRANCH   3  19
TORSDOF 8