REMARK  Name = BDB051369
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        3.595   1.323   0.895  0.00  0.00    +0.009 A 
ATOM      2  C   LIG    1        2.828   1.623  -0.233  0.00  0.00    +0.018 A 
ATOM      3  C   LIG    1        1.509   1.166  -0.342  0.00  0.00    +0.047 A 
ATOM      4  C   LIG    1        0.942   0.410   0.682  0.00  0.00    +0.121 A 
ATOM      5  C   LIG    1        1.705   0.126   1.817  0.00  0.00    +0.047 A 
ATOM      6  C   LIG    1        3.022   0.582   1.929  0.00  0.00    +0.018 A 
ENDROOT
BRANCH   1   7
ATOM      7  S   LIG    1        5.266   1.930   1.004  0.00  0.00    -0.111 S 
BRANCH   7   8
ATOM      8  C   LIG    1        6.186   0.337   1.090  0.00  0.00    +0.160 C 
BRANCH   8   9
ATOM      9  C   LIG    1        7.007   0.344   2.369  0.00  0.00    +0.318 C 
ATOM     10  O   LIG    1        8.191   0.617   2.487  0.00  0.00    -0.250 OA
BRANCH   9  11
ATOM     11  O   LIG    1        6.286  -0.001   3.459  0.00  0.00    -0.480 OA
ATOM     12  H   LIG    1        6.926   0.083   4.197  0.00  0.00    +0.295 HD
ENDBRANCH   9  11
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  C   LIG    1        7.104   0.149  -0.130  0.00  0.00    +0.026 C 
BRANCH  13  14
ATOM     14  C   LIG    1        6.339  -0.121  -1.432  0.00  0.00    +0.001 C 
BRANCH  14  16
ATOM     15  C   LIG    1        8.118  -1.555  -2.575  0.00  0.00    +0.004 C 
ATOM     16  C   LIG    1        7.256  -0.304  -2.645  0.00  0.00    -0.003 C 
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  17
ATOM     17  O   LIG    1       -0.326  -0.096   0.715  0.00  0.00    -0.492 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -1.189   0.111  -0.404  0.00  0.00    +0.232 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -1.920   1.451  -0.310  0.00  0.00    +0.082 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.815   1.542   0.927  0.00  0.00    +0.232 C 
BRANCH  20  21
ATOM     21  O   LIG    1       -3.821   0.530   0.924  0.00  0.00    -0.492 OA
BRANCH  21  22
ATOM     22  C   LIG    1       -4.982   0.721   0.223  0.00  0.00    +0.124 A 
ATOM     23  C   LIG    1       -5.887  -0.362   0.245  0.00  0.00    -0.003 A 
ATOM     24  C   LIG    1       -5.543  -1.611   1.031  0.00  0.00    +0.039 C 
ATOM     25  C   LIG    1       -6.423  -2.815   0.697  0.00  0.00    +0.005 C 
ATOM     26  C   LIG    1       -7.889  -2.412   0.670  0.00  0.00    +0.005 C 
ATOM     27  C   LIG    1       -8.129  -1.381  -0.429  0.00  0.00    +0.035 C 
ATOM     28  C   LIG    1       -7.129  -0.250  -0.416  0.00  0.00    -0.041 A 
ATOM     29  C   LIG    1       -7.430   0.919  -1.125  0.00  0.00    +0.004 A 
ATOM     30  C   LIG    1       -6.527   1.977  -1.157  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1       -5.310   1.881  -0.483  0.00  0.00    +0.046 A 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH   4  17
TORSDOF 13