REMARK  Name = BDB003161
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.277  -1.611  -1.208  0.00  0.00    +0.142 C 
ATOM      2  C   LIG    1       -2.540  -0.787  -0.996  0.00  0.00    +0.126 C 
ATOM      3  N   LIG    1       -3.059  -0.310  -2.250  0.00  0.00    -0.317 N 
ATOM      4  H   LIG    1       -3.706   0.469  -2.271  0.00  0.00    +0.148 HD
ATOM      5  C   LIG    1       -3.146  -1.158  -3.319  0.00  0.00    +0.154 C 
ATOM      6  S   LIG    1       -4.099  -0.684  -4.609  0.00  0.00    -0.017 S 
ATOM      7  N   LIG    1       -2.472  -2.347  -3.261  0.00  0.00    -0.201 NA
ATOM      8  C   LIG    1       -1.593  -2.571  -2.333  0.00  0.00    +0.022 C 
ATOM      9  C   LIG    1       -0.826  -3.869  -2.377  0.00  0.00    +0.059 C 
ENDROOT
BRANCH   2  10
ATOM     10  C   LIG    1       -2.393   0.364  -0.037  0.00  0.00    +0.011 A 
ATOM     11  S   LIG    1       -2.693   0.115   1.636  0.00  0.00    -0.100 S 
ATOM     12  C   LIG    1       -2.326   1.739   2.013  0.00  0.00    +0.045 A 
ATOM     13  C   LIG    1       -1.969   2.462   0.898  0.00  0.00    +0.008 A 
ATOM     14  C   LIG    1       -2.010   1.671  -0.285  0.00  0.00    +0.013 A 
ENDBRANCH   2  10
BRANCH   1  17
ATOM     15  N   LIG    1        0.613  -0.361  -0.345  0.00  0.00    -0.282 N 
ATOM     16  H   LIG    1        0.175  -0.536   0.557  0.00  0.00    +0.155 HD
ATOM     17  C   LIG    1       -0.019  -0.799  -1.493  0.00  0.00    +0.228 C 
ATOM     18  O   LIG    1        0.372  -0.607  -2.640  0.00  0.00    -0.275 OA
BRANCH  15  20
ATOM     19  C   LIG    1        2.193   0.763   1.078  0.00  0.00    +0.142 A 
ATOM     20  C   LIG    1        1.792   0.412  -0.231  0.00  0.00    +0.076 A 
ATOM     21  C   LIG    1        2.554   0.830  -1.322  0.00  0.00    +0.027 A 
ATOM     22  C   LIG    1        3.702   1.599  -1.124  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        4.092   1.954   0.165  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1        3.339   1.540   1.265  0.00  0.00    +0.047 A 
BRANCH  19  25
ATOM     25  O   LIG    1        1.374   0.301   2.083  0.00  0.00    -0.490 OA
BRANCH  25  27
ATOM     26  C   LIG    1        1.303   1.744   4.031  0.00  0.00    +0.048 C 
ATOM     27  C   LIG    1        1.801   0.438   3.438  0.00  0.00    +0.226 C 
ENDBRANCH  25  27
ENDBRANCH  19  25
ENDBRANCH  15  20
ENDBRANCH   1  17
TORSDOF 5