REMARK  Name = BDB049860
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.283  -1.146   0.517  0.00  0.00    -0.342 N 
ATOM      2  C   LIG    1       -2.154  -1.453  -0.513  0.00  0.00    +0.050 A 
ATOM      3  C   LIG    1       -3.100  -0.421  -0.569  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1       -4.096  -0.472  -1.569  0.00  0.00    +0.010 A 
ATOM      5  C   LIG    1       -4.135  -1.548  -2.460  0.00  0.00    +0.001 A 
ATOM      6  C   LIG    1       -3.194  -2.568  -2.376  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1       -2.781   0.498   0.474  0.00  0.00    +0.001 A 
ATOM      8  C   LIG    1       -2.189  -2.538  -1.406  0.00  0.00    +0.026 A 
ATOM      9  C   LIG    1       -1.652   0.038   1.111  0.00  0.00    +0.095 A 
ENDROOT
BRANCH   7  10
ATOM     10  C   LIG    1       -3.428   1.718   0.827  0.00  0.00    +0.030 C 
ATOM     11  C   LIG    1       -4.698   1.877   1.222  0.00  0.00    +0.080 C 
ATOM     12  C   LIG    1       -5.241   3.213   1.580  0.00  0.00    +0.258 C 
ATOM     13  O   LIG    1       -4.624   4.265   1.538  0.00  0.00    -0.269 OA
ATOM     14  N   LIG    1       -6.542   3.094   1.969  0.00  0.00    -0.243 N 
ATOM     15  H   LIG    1       -7.076   3.899   2.253  0.00  0.00    +0.159 HD
ATOM     16  C   LIG    1       -7.094   1.855   1.983  0.00  0.00    +0.283 C 
ATOM     17  O   LIG    1       -8.237   1.588   2.313  0.00  0.00    -0.262 OA
ATOM     18  S   LIG    1       -5.915   0.676   1.451  0.00  0.00    -0.026 S 
ENDBRANCH   7  10
BRANCH   1  19
ATOM     19  C   LIG    1       -0.153  -1.958   0.958  0.00  0.00    +0.157 C 
BRANCH  19  23
ATOM     20  C   LIG    1        3.680  -0.257  -0.227  0.00  0.00    -0.042 A 
ATOM     21  C   LIG    1        2.759  -0.728  -1.181  0.00  0.00    +0.004 A 
ATOM     22  C   LIG    1        1.527  -1.274  -0.807  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1        1.169  -1.365   0.542  0.00  0.00    -0.028 A 
ATOM     24  C   LIG    1        2.075  -0.902   1.502  0.00  0.00    +0.005 A 
ATOM     25  C   LIG    1        3.308  -0.357   1.123  0.00  0.00    +0.004 A 
BRANCH  20  27
ATOM     26  C   LIG    1        5.924   0.807   0.488  0.00  0.00    +0.015 C 
ATOM     27  C   LIG    1        5.024   0.340  -0.678  0.00  0.00    -0.013 C 
ATOM     28  C   LIG    1        4.770   1.568  -1.579  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1        5.821  -0.717  -1.474  0.00  0.00    +0.015 C 
ENDBRANCH  20  27
ENDBRANCH  19  23
ENDBRANCH   1  19
TORSDOF 4