REMARK  Name = BDB023405
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.122   1.315   0.378  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.078   0.301   0.378  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        1.060   2.066   0.436  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        1.075   3.256   0.709  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.246   1.281   0.142  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        3.466   1.900   0.264  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        4.427   0.994  -0.053  0.00  0.00    +0.139 A 
ATOM      8  C   LIG    1        3.850  -0.218  -0.385  0.00  0.00    +0.056 A 
ATOM      9  C   LIG    1        4.706  -1.265  -0.739  0.00  0.00    +0.134 A 
ATOM     10  C   LIG    1        6.092  -1.061  -0.747  0.00  0.00    +0.043 A 
ATOM     11  C   LIG    1        6.672   0.178  -0.407  0.00  0.00    -0.038 A 
ATOM     12  F   LIG    1        4.214  -2.467  -1.071  0.00  0.00    -0.205 F 
ATOM     13  C   LIG    1        5.802   1.232  -0.051  0.00  0.00    +0.051 A 
ATOM     14  C   LIG    1        2.448  -0.031  -0.261  0.00  0.00    +0.066 A 
BRANCH  11  15
ATOM     15  C   LIG    1        8.171   0.424  -0.409  0.00  0.00    +0.019 C 
ATOM     16  C   LIG    1        9.071  -0.224  -1.433  0.00  0.00    +0.009 C 
ATOM     17  C   LIG    1        9.143  -0.654   0.005  0.00  0.00    +0.009 C 
ENDBRANCH  11  15
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.568   1.919   0.940  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -1.994   2.973   0.044  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.476   2.102   2.371  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -2.316  -0.740   1.071  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.681   0.551   0.693  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.938   0.795   0.115  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -4.850  -0.252  -0.106  0.00  0.00    -0.040 A 
ATOM     25  C   LIG    1       -4.446  -1.550   0.267  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -3.194  -1.794   0.840  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -6.238  -0.025  -0.734  0.00  0.00    -0.013 C 
ATOM     28  C   LIG    1       -7.334  -0.494   0.247  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -6.536   1.452  -1.079  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.350  -0.832  -2.046  0.00  0.00    +0.015 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -1.145  -1.357   2.958  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -1.067  -0.994   1.574  0.00  0.00    -0.493 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6