REMARK  Name = BDB041316
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.496   0.222   0.484  0.00  0.00    +0.008 A 
ATOM      2  C   LIG    1        1.412  -0.807  -0.481  0.00  0.00    -0.003 A 
ATOM      3  C   LIG    1        0.136  -1.207  -0.938  0.00  0.00    +0.041 A 
ATOM      4  C   LIG    1        0.100  -2.212  -1.917  0.00  0.00    +0.122 A 
ATOM      5  N   LIG    1        1.181  -2.843  -2.435  0.00  0.00    -0.263 NA
ATOM      6  C   LIG    1        2.379  -2.453  -1.968  0.00  0.00    +0.111 A 
ATOM      7  C   LIG    1       -1.016  -0.585  -0.400  0.00  0.00    +0.128 A 
ATOM      8  N   LIG    1       -0.929   0.414   0.500  0.00  0.00    -0.239 NA
ATOM      9  C   LIG    1        2.544  -1.461  -1.015  0.00  0.00    +0.029 A 
ATOM     10  C   LIG    1        0.300   0.787   0.917  0.00  0.00    +0.122 A 
ENDROOT
BRANCH   1  13
ATOM     11  C   LIG    1        2.614  -0.886   3.019  0.00  0.00    +0.044 C 
ATOM     12  C   LIG    1        3.311   0.200   2.240  0.00  0.00    -0.041 A 
ATOM     13  C   LIG    1        2.768   0.715   1.038  0.00  0.00    -0.013 A 
ATOM     14  C   LIG    1        3.466   1.728   0.352  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1        4.671   2.234   0.843  0.00  0.00    +0.027 A 
ATOM     16  C   LIG    1        5.181   1.737   2.041  0.00  0.00    +0.088 A 
ATOM     17  C   LIG    1        4.519   0.721   2.734  0.00  0.00    +0.031 A 
BRANCH  16  18
ATOM     18  S   LIG    1        6.708   2.389   2.676  0.00  0.00    -0.006 S 
ATOM     19  O   LIG    1        7.546   2.712   1.538  0.00  0.00    -0.170 OA
ATOM     20  O   LIG    1        7.174   1.488   3.712  0.00  0.00    -0.170 OA
ATOM     21  C   LIG    1        6.209   3.904   3.451  0.00  0.00    +0.200 C 
ENDBRANCH  16  18
ENDBRANCH   1  13
BRANCH   7  22
ATOM     22  N   LIG    1       -2.296  -1.004  -0.820  0.00  0.00    -0.324 N 
ATOM     23  H   LIG    1       -2.374  -2.006  -0.662  0.00  0.00    +0.148 HD
BRANCH  22  24
ATOM     24  C   LIG    1       -3.404  -0.310  -0.168  0.00  0.00    +0.141 C 
BRANCH  24  25
ATOM     25  C   LIG    1       -4.702  -0.843  -0.712  0.00  0.00    +0.012 A 
ATOM     26  C   LIG    1       -5.141  -0.554  -2.001  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1       -4.484   0.223  -3.079  0.00  0.00    +0.080 C 
ATOM     28  C   LIG    1       -5.660   0.340  -4.048  0.00  0.00    +0.234 C 
ATOM     29  O   LIG    1       -6.604  -0.723  -3.781  0.00  0.00    -0.491 OA
ATOM     30  C   LIG    1       -6.329  -1.083  -2.489  0.00  0.00    +0.124 A 
ATOM     31  C   LIG    1       -7.130  -1.914  -1.732  0.00  0.00    +0.049 A 
ATOM     32  C   LIG    1       -6.713  -2.215  -0.436  0.00  0.00    +0.042 A 
ATOM     33  C   LIG    1       -5.514  -1.683   0.059  0.00  0.00    +0.129 A 
ATOM     34  F   LIG    1       -5.140  -2.012   1.304  0.00  0.00    -0.205 F 
ENDBRANCH  24  25
ENDBRANCH  22  24
ENDBRANCH   7  22
TORSDOF 5