REMARK  Name = BDB002801
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.187  -2.735   0.447  0.00  0.00    +0.061 A 
ATOM      2  C   LIG    1       -0.683  -2.499  -0.624  0.00  0.00    +0.043 A 
ATOM      3  C   LIG    1       -2.041  -2.805  -0.492  0.00  0.00    +0.106 A 
ATOM      4  C   LIG    1       -2.531  -3.388   0.681  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1       -1.663  -3.627   1.746  0.00  0.00    +0.003 A 
ATOM      6  C   LIG    1       -0.309  -3.296   1.633  0.00  0.00    +0.015 A 
ENDROOT
BRANCH   3   7
ATOM      7  S   LIG    1       -3.142  -2.526  -1.863  0.00  0.00    +0.061 S 
ATOM      8  O   LIG    1       -2.337  -2.513  -3.066  0.00  0.00    -0.153 OA
ATOM      9  O   LIG    1       -4.245  -3.453  -1.717  0.00  0.00    -0.153 OA
BRANCH   7  10
ATOM     10  N   LIG    1       -3.720  -0.955  -1.579  0.00  0.00    -0.177 NA
ATOM     11  C   LIG    1       -4.763  -0.795  -0.555  0.00  0.00    +0.132 C 
BRANCH  10  12
ATOM     12  C   LIG    1       -2.814   0.203  -1.833  0.00  0.00    +0.080 C 
ATOM     13  C   LIG    1       -3.517   1.213  -2.763  0.00  0.00    +0.020 C 
ATOM     14  C   LIG    1       -3.801   2.552  -2.089  0.00  0.00    +0.002 C 
ATOM     15  C   LIG    1       -2.540   3.180  -1.498  0.00  0.00    +0.000 C 
ATOM     16  C   LIG    1       -1.591   2.169  -0.852  0.00  0.00    +0.002 C 
ATOM     17  C   LIG    1       -2.280   0.844  -0.542  0.00  0.00    +0.020 C 
ENDBRANCH  10  12
ENDBRANCH   7  10
ENDBRANCH   3   7
BRANCH   1  18
ATOM     18  C   LIG    1        1.614  -2.353   0.287  0.00  0.00    +0.340 C 
ATOM     19  O   LIG    1        2.035  -1.689  -0.647  0.00  0.00    -0.245 OA
BRANCH  18  20
ATOM     20  O   LIG    1        2.365  -2.849   1.301  0.00  0.00    -0.452 OA
BRANCH  20  21
ATOM     21  C   LIG    1        3.726  -2.421   1.262  0.00  0.00    +0.328 C 
BRANCH  21  24
ATOM     22  N   LIG    1        5.045  -0.390   1.138  0.00  0.00    -0.265 N 
ATOM     23  H   LIG    1        5.646  -0.912   0.514  0.00  0.00    +0.156 HD
ATOM     24  C   LIG    1        3.899  -0.950   1.658  0.00  0.00    +0.256 C 
ATOM     25  O   LIG    1        3.088  -0.378   2.384  0.00  0.00    -0.272 OA
BRANCH  22  30
ATOM     26  C   LIG    1        5.700   4.394   2.453  0.00  0.00    +0.089 C 
ATOM     27  C   LIG    1        5.699   3.010   1.952  0.00  0.00    +0.136 A 
ATOM     28  O   LIG    1        6.737   2.654   1.151  0.00  0.00    -0.358 OA
ATOM     29  N   LIG    1        6.587   1.334   0.767  0.00  0.00    -0.063 NA
ATOM     30  C   LIG    1        5.457   0.907   1.341  0.00  0.00    +0.168 A 
ATOM     31  C   LIG    1        4.861   1.934   2.105  0.00  0.00    +0.091 A 
ENDBRANCH  22  30
ENDBRANCH  21  24
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 8