REMARK  Name = BDB042706
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  O   LIG    1       -1.961   3.969  -2.554  0.00  0.00    -0.291 OA
ATOM      2  C   LIG    1       -0.940   3.596  -1.979  0.00  0.00    +0.170 C 
ATOM      3  C   LIG    1       -0.811   2.357  -1.229  0.00  0.00    +0.060 A 
ATOM      4  S   LIG    1       -2.119   1.316  -0.994  0.00  0.00    -0.070 S 
ATOM      5  C   LIG    1       -1.196   0.212  -0.054  0.00  0.00    +0.083 A 
ATOM      6  C   LIG    1        0.128   0.645   0.056  0.00  0.00    +0.071 A 
ATOM      7  C   LIG    1        0.340   1.915  -0.608  0.00  0.00    -0.016 A 
ATOM      8  C   LIG    1        1.591   2.747  -0.635  0.00  0.00    +0.037 C 
ATOM      9  C   LIG    1        1.255   4.226  -0.865  0.00  0.00    +0.013 C 
ATOM     10  C   LIG    1        0.343   4.416  -2.080  0.00  0.00    +0.080 C 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1        1.115  -0.140   0.807  0.00  0.00    +0.269 C 
ATOM     12  N   LIG    1        2.341  -0.257   0.186  0.00  0.00    -0.190 N 
ATOM     13  H   LIG    1        2.604   0.342  -0.584  0.00  0.00    +0.183 HD
ATOM     14  O   LIG    1        0.835  -0.679   1.875  0.00  0.00    -0.268 OA
BRANCH  12  15
ATOM     15  O   LIG    1        3.404  -0.686   1.018  0.00  0.00    -0.277 OA
BRANCH  15  16
ATOM     16  C   LIG    1        3.618  -2.088   0.794  0.00  0.00    +0.218 C 
BRANCH  16  17
ATOM     17  C   LIG    1        4.691  -2.566   1.765  0.00  0.00    +0.186 C 
BRANCH  17  18
ATOM     18  O   LIG    1        5.932  -1.917   1.487  0.00  0.00    -0.393 OA
ATOM     19  H   LIG    1        5.756  -0.961   1.565  0.00  0.00    +0.209 HD
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH  12  15
ENDBRANCH   6  11
BRANCH   5  20
ATOM     20  N   LIG    1       -1.697  -0.901   0.556  0.00  0.00    -0.306 N 
ATOM     21  H   LIG    1       -1.189  -1.241   1.383  0.00  0.00    +0.153 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -2.899  -1.615   0.364  0.00  0.00    +0.067 A 
ATOM     23  C   LIG    1       -3.436  -2.329   1.451  0.00  0.00    +0.145 A 
ATOM     24  F   LIG    1       -2.775  -2.336   2.620  0.00  0.00    -0.204 F 
ATOM     25  C   LIG    1       -4.633  -3.037   1.363  0.00  0.00    +0.054 A 
ATOM     26  C   LIG    1       -5.325  -3.042   0.158  0.00  0.00    +0.016 A 
ATOM     27  I   LIG    1       -7.112  -4.087  -0.005  0.00  0.00    -0.044 I 
ATOM     28  C   LIG    1       -4.820  -2.351  -0.943  0.00  0.00    +0.016 A 
ATOM     29  C   LIG    1       -3.614  -1.644  -0.837  0.00  0.00    +0.027 A 
ENDBRANCH  20  22
ENDBRANCH   5  20
TORSDOF 7