REMARK  Name = BDB003168
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.335   0.942   0.837  0.00  0.00    +0.255 C 
ATOM      2  N   LIG    1       -0.840  -0.253   1.327  0.00  0.00    -0.283 N 
ATOM      3  H   LIG    1       -0.145  -0.954   1.558  0.00  0.00    +0.155 HD
ATOM      4  O   LIG    1       -0.985   1.923   0.493  0.00  0.00    -0.272 OA
ENDROOT
BRANCH   2   5
ATOM      5  C   LIG    1       -2.188  -0.616   1.504  0.00  0.00    +0.035 A 
ATOM      6  C   LIG    1       -3.265   0.235   1.263  0.00  0.00    +0.052 A 
ATOM      7  C   LIG    1       -4.587  -0.214   1.445  0.00  0.00    +0.110 A 
ATOM      8  C   LIG    1       -4.847  -1.515   1.911  0.00  0.00    -0.024 A 
ATOM      9  C   LIG    1       -6.231  -2.044   2.163  0.00  0.00    +0.046 C 
ATOM     10  C   LIG    1       -3.754  -2.361   2.147  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1       -2.444  -1.917   1.947  0.00  0.00    +0.024 A 
BRANCH   7  12
ATOM     12  S   LIG    1       -5.909   0.929   1.072  0.00  0.00    +0.061 S 
ATOM     13  O   LIG    1       -7.025   0.193   0.515  0.00  0.00    -0.153 OA
ATOM     14  O   LIG    1       -6.068   1.767   2.241  0.00  0.00    -0.153 OA
BRANCH  12  15
ATOM     15  N   LIG    1       -5.295   1.889  -0.205  0.00  0.00    -0.183 NA
ATOM     16  C   LIG    1       -6.019   3.167  -0.380  0.00  0.00    +0.131 C 
ATOM     17  C   LIG    1       -5.114   1.183  -1.494  0.00  0.00    +0.131 C 
ENDBRANCH  12  15
ENDBRANCH   7  12
ENDBRANCH   2   5
BRANCH   1  18
ATOM     18  C   LIG    1        1.197   0.966   0.822  0.00  0.00    +0.328 C 
BRANCH  18  19
ATOM     19  O   LIG    1        1.798  -0.329   0.720  0.00  0.00    -0.455 OA
BRANCH  19  20
ATOM     20  C   LIG    1        1.882  -0.814  -0.551  0.00  0.00    +0.308 C 
ATOM     21  O   LIG    1        1.405  -0.275  -1.539  0.00  0.00    -0.251 OA
BRANCH  20  22
ATOM     22  C   LIG    1        2.604  -2.138  -0.561  0.00  0.00    +0.125 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.599  -2.224  -1.715  0.00  0.00    +0.046 C 
BRANCH  23  27
ATOM     24  C   LIG    1        6.964   0.430  -1.126  0.00  0.00    +0.120 A 
ATOM     25  C   LIG    1        5.896   0.818  -1.935  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1        4.812  -0.046  -2.131  0.00  0.00    +0.007 A 
ATOM     27  C   LIG    1        4.783  -1.307  -1.524  0.00  0.00    -0.047 A 
ATOM     28  C   LIG    1        5.856  -1.690  -0.712  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1        6.936  -0.826  -0.518  0.00  0.00    +0.046 A 
BRANCH  24  31
ATOM     30  C   LIG    1        8.163   2.453  -1.467  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1        8.078   1.175  -0.851  0.00  0.00    -0.495 OA
ENDBRANCH  24  31
ENDBRANCH  23  27
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH  19  20
ENDBRANCH  18  19
ENDBRANCH   1  18
TORSDOF 10