REMARK  Name = BDB002690
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -3.453  -0.503   1.692  0.00  0.00    +0.002 A 
ATOM      2  C   LIG    1       -2.174  -1.107   2.003  0.00  0.00    +0.055 A 
ATOM      3  C   LIG    1       -2.241  -1.770   3.221  0.00  0.00    +0.114 A 
ATOM      4  N   LIG    1       -1.248  -2.434   3.834  0.00  0.00    -0.228 NA
ATOM      5  C   LIG    1       -0.114  -2.399   3.136  0.00  0.00    +0.224 A 
ATOM      6  N   LIG    1        0.096  -1.810   1.950  0.00  0.00    -0.220 NA
ATOM      7  S   LIG    1       -3.779  -1.688   3.949  0.00  0.00    -0.076 S 
ATOM      8  C   LIG    1       -0.922  -1.158   1.343  0.00  0.00    +0.131 A 
ATOM      9  C   LIG    1       -4.401  -0.750   2.667  0.00  0.00    +0.056 A 
ENDROOT
BRANCH   1  13
ATOM     10  C   LIG    1       -4.444   1.843  -1.710  0.00  0.00    +0.000 A 
ATOM     11  C   LIG    1       -4.988   0.567  -1.563  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -4.670  -0.203  -0.443  0.00  0.00    +0.008 A 
ATOM     13  C   LIG    1       -3.804   0.304   0.534  0.00  0.00    -0.017 A 
ATOM     14  C   LIG    1       -3.262   1.585   0.382  0.00  0.00    +0.008 A 
ATOM     15  C   LIG    1       -3.582   2.352  -0.740  0.00  0.00    +0.001 A 
ENDBRANCH   1  13
BRANCH   8  16
ATOM     16  N   LIG    1       -0.698  -0.550   0.106  0.00  0.00    -0.325 N 
ATOM     17  H   LIG    1       -1.558  -0.468  -0.430  0.00  0.00    +0.148 HD
BRANCH  16  18
ATOM     18  C   LIG    1        0.444  -1.018  -0.675  0.00  0.00    +0.151 C 
BRANCH  18  19
ATOM     19  C   LIG    1        1.780  -0.381  -0.262  0.00  0.00    +0.228 C 
ATOM     20  O   LIG    1        2.789  -0.899  -1.155  0.00  0.00    -0.480 OA
ATOM     21  C   LIG    1        3.959  -0.193  -1.066  0.00  0.00    +0.163 A 
ATOM     22  C   LIG    1        4.049   1.068  -0.472  0.00  0.00    +0.162 A 
ATOM     23  C   LIG    1        5.282   1.714  -0.389  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1        6.421   1.112  -0.927  0.00  0.00    +0.004 A 
ATOM     25  C   LIG    1        6.326  -0.136  -1.544  0.00  0.00    +0.004 A 
ATOM     26  O   LIG    1        2.972   1.729   0.057  0.00  0.00    -0.485 OA
ATOM     27  C   LIG    1        5.094  -0.788  -1.615  0.00  0.00    +0.049 A 
ATOM     28  C   LIG    1        1.732   1.143  -0.366  0.00  0.00    +0.275 C 
ENDBRANCH  18  19
ENDBRANCH  16  18
ENDBRANCH   8  16
TORSDOF 4