REMARK  Name = BDB012250
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.407   1.649   0.543  0.00  0.00    -0.312 N 
ATOM      2  H   LIG    1       -0.325   2.217   0.133  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1        0.082   0.881   1.644  0.00  0.00    +0.214 C 
ATOM      4  O   LIG    1        0.799  -0.009   2.086  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        3.543   1.029  -2.298  0.00  0.00    +0.174 C 
ATOM      6  C   LIG    1        2.749   2.338  -2.338  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1        2.029   2.636  -1.018  0.00  0.00    +0.026 C 
ATOM      8  C   LIG    1        1.593   1.375  -0.257  0.00  0.00    +0.073 C 
ATOM      9  C   LIG    1        1.351   0.209  -1.219  0.00  0.00    +0.026 C 
ATOM     10  C   LIG    1        2.613  -0.161  -2.009  0.00  0.00    +0.046 C 
BRANCH   5  11
ATOM     11  O   LIG    1        4.516   1.171  -1.254  0.00  0.00    -0.489 OA
BRANCH  11  15
ATOM     12  C   LIG    1        8.173  -0.831  -1.229  0.00  0.00    +0.052 A 
ATOM     13  C   LIG    1        7.231  -1.181  -2.201  0.00  0.00    +0.022 A 
ATOM     14  C   LIG    1        5.989  -0.535  -2.249  0.00  0.00    +0.047 A 
ATOM     15  C   LIG    1        5.684   0.467  -1.329  0.00  0.00    +0.121 A 
ATOM     16  C   LIG    1        6.626   0.807  -0.353  0.00  0.00    +0.047 A 
ATOM     17  C   LIG    1        7.866   0.166  -0.301  0.00  0.00    +0.022 A 
BRANCH  12  19
ATOM     18  N   LIG    1       10.472  -2.030  -1.153  0.00  0.00    -0.191 NA
ATOM     19  C   LIG    1        9.444  -1.494  -1.184  0.00  0.00    +0.099 C 
ENDBRANCH  12  19
ENDBRANCH  11  15
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   3  20
ATOM     20  C   LIG    1       -1.243   1.274   2.262  0.00  0.00    +0.107 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.611   0.333   3.403  0.00  0.00    +0.086 C 
BRANCH  21  22
ATOM     22  S   LIG    1       -3.199   0.793   4.166  0.00  0.00    -0.087 S 
BRANCH  22  23
ATOM     23  C   LIG    1       -4.330   0.069   3.065  0.00  0.00    +0.169 A 
ATOM     24  N   LIG    1       -5.596   0.088   3.550  0.00  0.00    -0.302 N 
ATOM     25  H   LIG    1       -5.778   0.486   4.457  0.00  0.00    +0.171 HD
ATOM     26  C   LIG    1       -6.642  -0.427   2.849  0.00  0.00    +0.255 A 
ATOM     27  O   LIG    1       -7.789  -0.417   3.281  0.00  0.00    -0.267 OA
ATOM     28  C   LIG    1       -6.295  -1.000   1.529  0.00  0.00    +0.038 A 
ATOM     29  C   LIG    1       -7.405  -1.573   0.699  0.00  0.00    +0.042 C 
ATOM     30  C   LIG    1       -6.988  -1.836  -0.750  0.00  0.00    +0.005 C 
ATOM     31  C   LIG    1       -5.598  -2.459  -0.816  0.00  0.00    +0.006 C 
ATOM     32  C   LIG    1       -4.555  -1.549  -0.163  0.00  0.00    +0.056 C 
ATOM     33  C   LIG    1       -5.003  -0.963   1.156  0.00  0.00    +0.052 A 
ATOM     34  N   LIG    1       -3.996  -0.419   1.920  0.00  0.00    -0.228 NA
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 8