REMARK  Name = BDB052398
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.258   2.306  -0.419  0.00  0.00    +0.173 C 
ATOM      2  N   LIG    1        3.336   1.427  -0.030  0.00  0.00    -0.264 N 
ATOM      3  C   LIG    1        3.265   0.098   0.263  0.00  0.00    +0.091 A 
ATOM      4  C   LIG    1        2.133  -0.808   0.273  0.00  0.00    +0.097 A 
ATOM      5  C   LIG    1        2.334  -2.068   0.813  0.00  0.00    -0.001 A 
ATOM      6  C   LIG    1        3.638  -2.458   1.466  0.00  0.00    +0.043 C 
ATOM      7  C   LIG    1        4.881  -1.703   0.927  0.00  0.00    +0.044 C 
ATOM      8  C   LIG    1        1.226  -2.873   0.788  0.00  0.00    +0.120 A 
ATOM      9  N   LIG    1        0.047  -2.489   0.260  0.00  0.00    -0.222 NA
ATOM     10  C   LIG    1       -0.042  -1.251  -0.255  0.00  0.00    +0.220 A 
ATOM     11  N   LIG    1        0.979  -0.379  -0.260  0.00  0.00    -0.212 NA
ATOM     12  C   LIG    1        4.551  -0.291   0.583  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        5.347   0.872   0.456  0.00  0.00    +0.151 A 
ATOM     14  N   LIG    1        4.589   1.929   0.086  0.00  0.00    -0.166 NA
ENDROOT
BRANCH  13  15
ATOM     15  C   LIG    1        6.797   0.999   0.665  0.00  0.00    +0.262 C 
ATOM     16  O   LIG    1        7.533   0.070   0.980  0.00  0.00    -0.269 OA
ATOM     17  N   LIG    1        7.279   2.264   0.472  0.00  0.00    -0.324 N 
ATOM     18  H   LIG    1        8.266   2.444   0.551  0.00  0.00    +0.145 HD
ATOM     19  H   LIG    1        6.630   2.983   0.174  0.00  0.00    +0.145 HD
ENDBRANCH  13  15
BRANCH  10  20
ATOM     20  N   LIG    1       -1.219  -0.770  -0.812  0.00  0.00    -0.283 N 
ATOM     21  H   LIG    1       -1.079   0.169  -1.160  0.00  0.00    +0.155 HD
BRANCH  20  22
ATOM     22  C   LIG    1       -2.492  -1.307  -1.062  0.00  0.00    +0.047 A 
ATOM     23  C   LIG    1       -3.498  -0.476  -1.616  0.00  0.00    +0.034 A 
ATOM     24  C   LIG    1       -4.785  -0.976  -1.865  0.00  0.00    +0.017 A 
ATOM     25  C   LIG    1       -5.096  -2.297  -1.556  0.00  0.00    +0.001 A 
ATOM     26  C   LIG    1       -4.124  -3.121  -1.000  0.00  0.00    +0.002 A 
ATOM     27  C   LIG    1       -2.837  -2.629  -0.755  0.00  0.00    +0.024 A 
BRANCH  23  28
ATOM     28  S   LIG    1       -3.150   1.240  -2.035  0.00  0.00    -0.088 S 
BRANCH  28  29
ATOM     29  C   LIG    1       -4.077   2.097  -0.773  0.00  0.00    +0.013 A 
ATOM     30  C   LIG    1       -3.877   1.836   0.588  0.00  0.00    +0.015 A 
ATOM     31  C   LIG    1       -4.607   2.532   1.554  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1       -5.534   3.498   1.167  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -5.731   3.771  -0.186  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1       -5.002   3.075  -1.153  0.00  0.00    +0.015 A 
ENDBRANCH  28  29
ENDBRANCH  23  28
ENDBRANCH  20  22
ENDBRANCH  10  20
TORSDOF 5