REMARK  Name = BDB002803
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.739  -0.552   1.045  0.00  0.00    +0.141 A 
ATOM      2  C   LIG    1        0.818   0.165  -0.168  0.00  0.00    +0.077 A 
ATOM      3  C   LIG    1        1.878  -0.089  -1.050  0.00  0.00    +0.055 A 
ATOM      4  C   LIG    1        2.808  -1.091  -0.765  0.00  0.00    +0.107 A 
ATOM      5  C   LIG    1        2.681  -1.863   0.388  0.00  0.00    +0.032 A 
ATOM      6  C   LIG    1        1.658  -1.582   1.296  0.00  0.00    +0.049 A 
ENDROOT
BRANCH   2   7
ATOM      7  N   LIG    1       -0.057   1.197  -0.556  0.00  0.00    -0.281 N 
ATOM      8  H   LIG    1        0.321   1.924  -1.153  0.00  0.00    +0.155 HD
ATOM      9  C   LIG    1       -1.383   1.425  -0.300  0.00  0.00    +0.231 C 
ATOM     10  O   LIG    1       -1.820   2.550  -0.568  0.00  0.00    -0.274 OA
BRANCH   9  11
ATOM     11  C   LIG    1       -2.294   0.282   0.184  0.00  0.00    +0.180 C 
BRANCH  11  12
ATOM     12  N   LIG    1       -3.574   0.220  -0.584  0.00  0.00    -0.294 NA
ATOM     13  C   LIG    1       -3.282  -0.076  -1.994  0.00  0.00    +0.105 C 
BRANCH  12  14
ATOM     14  C   LIG    1       -4.525  -0.767   0.002  0.00  0.00    +0.057 C 
ATOM     15  C   LIG    1       -4.918  -0.444   1.466  0.00  0.00    +0.019 C 
ATOM     16  C   LIG    1       -5.696   0.868   1.580  0.00  0.00    +0.002 C 
ATOM     17  C   LIG    1       -6.956   0.843   0.717  0.00  0.00    +0.000 C 
ATOM     18  C   LIG    1       -6.665   0.430  -0.724  0.00  0.00    +0.002 C 
ATOM     19  C   LIG    1       -5.857  -0.868  -0.783  0.00  0.00    +0.019 C 
ENDBRANCH  12  14
ENDBRANCH  11  12
ENDBRANCH   9  11
ENDBRANCH   2   7
BRANCH   4  20
ATOM     20  S   LIG    1        4.109  -1.446  -1.929  0.00  0.00    +0.061 S 
ATOM     21  O   LIG    1        3.660  -0.989  -3.227  0.00  0.00    -0.153 OA
ATOM     22  O   LIG    1        4.508  -2.821  -1.715  0.00  0.00    -0.153 OA
BRANCH  20  23
ATOM     23  N   LIG    1        5.369  -0.438  -1.411  0.00  0.00    -0.177 NA
ATOM     24  C   LIG    1        6.107  -0.838  -0.192  0.00  0.00    +0.109 C 
ATOM     25  C   LIG    1        7.229   0.154   0.093  0.00  0.00    +0.017 C 
ATOM     26  C   LIG    1        6.685   1.559   0.346  0.00  0.00    +0.003 C 
ATOM     27  C   LIG    1        5.361   1.813  -0.371  0.00  0.00    +0.017 C 
ATOM     28  C   LIG    1        5.258   1.018  -1.666  0.00  0.00    +0.109 C 
ENDBRANCH  20  23
ENDBRANCH   4  20
BRANCH   1  30
ATOM     29  C   LIG    1       -0.265  -0.811   3.206  0.00  0.00    +0.277 C 
ATOM     30  O   LIG    1       -0.196  -0.137   1.955  0.00  0.00    -0.493 OA
ENDBRANCH   1  30
TORSDOF 7