REMARK  Name = BDB026826
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.951   1.125  -1.015  0.00  0.00    +0.156 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.879   2.068  -1.771  0.00  0.00    -0.023 A 
ATOM      3  C   LIG    1       -2.055   1.906  -3.156  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1       -2.896   2.760  -3.873  0.00  0.00    +0.000 A 
ATOM      5  C   LIG    1       -3.562   3.794  -3.219  0.00  0.00    +0.000 A 
ATOM      6  C   LIG    1       -3.381   3.981  -1.850  0.00  0.00    +0.000 A 
ATOM      7  C   LIG    1       -2.540   3.130  -1.131  0.00  0.00    +0.005 A 
ENDBRANCH   1   2
BRANCH   1   8
ATOM      8  C   LIG    1       -1.532   0.723   0.371  0.00  0.00    +0.186 C 
ATOM      9  O   LIG    1       -1.125   1.276   1.400  0.00  0.00    -0.290 OA
BRANCH   8  17
ATOM     10  C   LIG    1       -4.919  -2.690  -1.003  0.00  0.00    +0.149 C 
ATOM     11  N   LIG    1       -4.085  -1.849  -0.173  0.00  0.00    -0.349 N 
ATOM     12  C   LIG    1       -4.105  -1.832   1.203  0.00  0.00    +0.050 A 
ATOM     13  C   LIG    1       -3.167  -0.879   1.611  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -2.993  -0.662   2.996  0.00  0.00    +0.011 A 
ATOM     15  C   LIG    1       -3.750  -1.393   3.918  0.00  0.00    +0.001 A 
ATOM     16  C   LIG    1       -4.675  -2.334   3.483  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -2.568  -0.318   0.431  0.00  0.00    +0.045 A 
ATOM     18  C   LIG    1       -4.870  -2.571   2.120  0.00  0.00    +0.026 A 
ATOM     19  C   LIG    1       -3.166  -0.950  -0.646  0.00  0.00    +0.098 A 
ENDBRANCH   8  17
ENDBRANCH   1   8
BRANCH   1  20
ATOM     20  N   LIG    1        0.380   1.775  -0.864  0.00  0.00    -0.303 NA
ATOM     21  H   LIG    1        0.291   2.442  -0.092  0.00  0.00    +0.123 HD
BRANCH  20  22
ATOM     22  C   LIG    1        1.427   0.801  -0.536  0.00  0.00    +0.086 C 
BRANCH  22  23
ATOM     23  C   LIG    1        2.764   1.518  -0.309  0.00  0.00    +0.050 C 
BRANCH  23  24
ATOM     24  C   LIG    1        3.872   0.543   0.013  0.00  0.00    -0.046 A 
ATOM     25  C   LIG    1        4.690   0.039  -1.009  0.00  0.00    +0.005 A 
ATOM     26  C   LIG    1        5.699  -0.880  -0.718  0.00  0.00    +0.029 A 
ATOM     27  C   LIG    1        5.891  -1.295   0.602  0.00  0.00    +0.105 A 
ATOM     28  C   LIG    1        5.074  -0.817   1.628  0.00  0.00    +0.029 A 
ATOM     29  C   LIG    1        4.067   0.103   1.331  0.00  0.00    +0.005 A 
BRANCH  27  30
ATOM     30  S   LIG    1        7.173  -2.464   0.965  0.00  0.00    +0.056 S 
ATOM     31  O   LIG    1        7.383  -3.290  -0.200  0.00  0.00    -0.153 OA
ATOM     32  O   LIG    1        6.936  -3.018   2.278  0.00  0.00    -0.153 OA
BRANCH  30  33
ATOM     33  N   LIG    1        8.509  -1.453   1.135  0.00  0.00    -0.204 NA
ATOM     34  H   LIG    1        8.840  -1.508   2.100  0.00  0.00    +0.144 HD
ATOM     35  H   LIG    1        8.322  -0.492   0.851  0.00  0.00    +0.144 HD
ENDBRANCH  30  33
ENDBRANCH  27  30
ENDBRANCH  23  24
ENDBRANCH  22  23
ENDBRANCH  20  22
ENDBRANCH   1  20
TORSDOF 9