REMARK  Name = BDB013552
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.002  -0.616   0.794  0.00  0.00    -0.043 A 
ATOM      2  C   LIG    1        0.666  -0.339   1.124  0.00  0.00    +0.009 A 
ATOM      3  C   LIG    1       -0.298  -1.357   1.267  0.00  0.00    -0.028 A 
ATOM      4  C   LIG    1        0.101  -2.698   1.093  0.00  0.00    -0.046 A 
ATOM      5  C   LIG    1       -0.853  -3.851   1.247  0.00  0.00    +0.044 C 
ATOM      6  C   LIG    1        1.442  -2.976   0.783  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        2.379  -1.952   0.636  0.00  0.00    +0.004 A 
ENDROOT
BRANCH   1   8
ATOM      8  C   LIG    1        2.989   0.539   0.655  0.00  0.00    +0.032 C 
BRANCH   8   9
ATOM      9  C   LIG    1        3.964   0.367  -0.531  0.00  0.00    +0.037 C 
BRANCH   9  10
ATOM     10  C   LIG    1        4.847   1.590  -0.775  0.00  0.00    +0.160 C 
BRANCH  10  12
ATOM     11  C   LIG    1        6.739   0.639  -1.859  0.00  0.00    +0.193 C 
ATOM     12  O   LIG    1        5.587   1.463  -1.990  0.00  0.00    -0.383 OA
ENDBRANCH  10  12
ENDBRANCH   9  10
ENDBRANCH   8   9
BRANCH   8  13
ATOM     13  C   LIG    1        3.645   0.863   2.008  0.00  0.00    +0.128 C 
BRANCH  13  14
ATOM     14  C   LIG    1        4.562  -0.210   2.532  0.00  0.00    +0.305 C 
ATOM     15  O   LIG    1        5.456  -0.771   1.921  0.00  0.00    -0.251 OA
BRANCH  14  16
ATOM     16  O   LIG    1        4.346  -0.486   3.833  0.00  0.00    -0.481 OA
ATOM     17  H   LIG    1        5.000  -1.183   4.046  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  13  14
ENDBRANCH   8  13
ENDBRANCH   1   8
BRANCH   3  18
ATOM     18  C   LIG    1       -1.723  -0.961   1.605  0.00  0.00    +0.145 C 
BRANCH  18  19
ATOM     19  N   LIG    1       -2.474  -0.266   0.531  0.00  0.00    -0.169 NA
ATOM     20  S   LIG    1       -2.405   1.415   0.490  0.00  0.00    +0.065 S 
ATOM     21  O   LIG    1       -2.228   1.883   1.850  0.00  0.00    -0.153 OA
ATOM     22  O   LIG    1       -1.481   1.809  -0.552  0.00  0.00    -0.153 OA
ATOM     23  C   LIG    1       -4.022   1.945  -0.012  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1       -4.920   1.154  -0.730  0.00  0.00    +0.147 A 
ATOM     25  C   LIG    1       -6.213   1.641  -0.966  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1       -6.598   2.910  -0.531  0.00  0.00    +0.004 A 
ATOM     27  C   LIG    1       -5.694   3.706   0.162  0.00  0.00    +0.002 A 
ATOM     28  O   LIG    1       -4.718  -0.100  -1.234  0.00  0.00    -0.486 OA
ATOM     29  C   LIG    1       -3.422  -0.320  -1.801  0.00  0.00    +0.186 C 
ATOM     30  C   LIG    1       -3.614  -1.238  -3.007  0.00  0.00    +0.053 C 
ATOM     31  C   LIG    1       -4.413   3.224   0.428  0.00  0.00    +0.032 A 
ATOM     32  C   LIG    1       -2.526  -0.999  -0.760  0.00  0.00    +0.154 C 
ENDBRANCH  18  19
ENDBRANCH   3  18
TORSDOF 9