REMARK  Name = BDB003002
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        1.857  -0.739   0.756  0.00  0.00    -0.309 N 
ATOM      2  H   LIG    1        1.595  -0.374   1.663  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.872  -0.852  -0.197  0.00  0.00    +0.212 C 
ATOM      4  O   LIG    1        1.049  -1.092  -1.383  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1        4.039  -0.544   1.794  0.00  0.00    +0.033 C 
ATOM      6  C   LIG    1        3.315  -0.557   0.434  0.00  0.00    +0.051 C 
ATOM      7  C   LIG    1        3.827  -1.774  -0.358  0.00  0.00    +0.033 C 
BRANCH   6   8
ATOM      8  C   LIG    1        3.453   0.752  -0.371  0.00  0.00    +0.225 C 
BRANCH   8   9
ATOM      9  S   LIG    1        5.030   1.548  -0.382  0.00  0.00    +0.112 S 
ATOM     10  O   LIG    1        4.842   2.589  -1.390  0.00  0.00    -0.048 OA
ATOM     11  O   LIG    1        5.154   2.048   0.985  0.00  0.00    -0.145 OA
ATOM     12  O   LIG    1        5.960   0.488  -0.752  0.00  0.00    -0.145 OA
ENDBRANCH   8   9
ENDBRANCH   6   8
ENDBRANCH   1   6
BRANCH   3  13
ATOM     13  C   LIG    1       -0.516  -0.635   0.360  0.00  0.00    +0.078 C 
BRANCH  13  14
ATOM     14  C   LIG    1       -1.491  -0.553  -0.811  0.00  0.00    -0.067 C 
BRANCH  14  15
ATOM     15  N   LIG    1       -2.950  -0.183  -0.400  0.00  0.00    +0.378 N 
ATOM     16  C   LIG    1       -3.787  -0.276  -1.687  0.00  0.00    -0.092 C 
ATOM     17  C   LIG    1       -3.492  -1.182   0.604  0.00  0.00    -0.092 C 
BRANCH  15  18
ATOM     18  C   LIG    1       -2.975   1.270   0.150  0.00  0.00    -0.048 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -4.378   1.833   0.448  0.00  0.00    +0.138 C 
BRANCH  19  20
ATOM     20  O   LIG    1       -5.117   2.042  -0.750  0.00  0.00    -0.397 OA
ATOM     21  H   LIG    1       -5.893   2.589  -0.525  0.00  0.00    +0.209 HD
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH  15  18
ENDBRANCH  14  15
ENDBRANCH  13  14
ENDBRANCH   3  13
TORSDOF 9