REMARK  Name = BDB043099
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.187  -0.488   2.434  0.00  0.00    +0.159 C 
ATOM      2  C   LIG    1       -0.769  -0.762   1.883  0.00  0.00    +0.236 C 
ATOM      3  O   LIG    1        0.218  -0.569   2.598  0.00  0.00    -0.274 OA
ATOM      4  N   LIG    1       -0.628  -1.232   0.585  0.00  0.00    -0.292 N 
ATOM      5  C   LIG    1       -1.511  -2.194  -0.068  0.00  0.00    +0.077 C 
ATOM      6  C   LIG    1       -0.934  -2.256  -1.483  0.00  0.00    +0.028 C 
ATOM      7  C   LIG    1        0.574  -2.173  -1.256  0.00  0.00    +0.014 C 
ATOM      8  C   LIG    1        1.308  -1.575  -2.454  0.00  0.00    +0.022 C 
ATOM      9  C   LIG    1        2.714  -1.153  -2.055  0.00  0.00    +0.110 C 
ATOM     10  N   LIG    1        2.708  -0.139  -0.960  0.00  0.00    -0.175 NA
ATOM     11  C   LIG    1        1.402   0.016  -0.240  0.00  0.00    +0.132 C 
ATOM     12  C   LIG    1       -2.995  -1.861  -0.106  0.00  0.00    +0.022 C 
ATOM     13  C   LIG    1       -3.725  -2.169   1.200  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1        0.731  -1.341   0.033  0.00  0.00    +0.095 C 
ATOM     15  C   LIG    1       -2.997  -1.785   2.492  0.00  0.00    +0.032 C 
ENDROOT
BRANCH   1  17
ATOM     16  C   LIG    1       -2.473   1.880   1.744  0.00  0.00    +0.230 C 
ATOM     17  N   LIG    1       -2.904   0.566   1.724  0.00  0.00    -0.303 N 
ATOM     18  H   LIG    1       -3.921   0.522   1.698  0.00  0.00    +0.149 HD
ATOM     19  O   LIG    1       -1.366   2.232   2.129  0.00  0.00    -0.274 OA
BRANCH  16  20
ATOM     20  C   LIG    1       -3.533   2.844   1.152  0.00  0.00    +0.137 C 
ATOM     21  C   LIG    1       -3.226   4.288   1.546  0.00  0.00    +0.034 C 
BRANCH  20  23
ATOM     22  C   LIG    1       -5.949   2.913   0.788  0.00  0.00    +0.101 C 
ATOM     23  N   LIG    1       -4.874   2.395   1.625  0.00  0.00    -0.309 NA
ATOM     24  H   LIG    1       -5.001   2.731   2.583  0.00  0.00    +0.122 HD
ENDBRANCH  20  23
ENDBRANCH  16  20
ENDBRANCH   1  17
BRANCH  10  25
ATOM     25  S   LIG    1        4.073  -0.192   0.079  0.00  0.00    +0.061 S 
ATOM     26  O   LIG    1        4.030   0.938   0.981  0.00  0.00    -0.153 OA
ATOM     27  O   LIG    1        4.184  -1.553   0.567  0.00  0.00    -0.153 OA
BRANCH  25  28
ATOM     28  C   LIG    1        5.411   0.105  -1.056  0.00  0.00    +0.105 A 
ATOM     29  C   LIG    1        5.499   1.350  -1.684  0.00  0.00    +0.028 A 
ATOM     30  C   LIG    1        6.535   1.589  -2.587  0.00  0.00    +0.002 A 
ATOM     31  C   LIG    1        7.477   0.592  -2.850  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1        7.390  -0.645  -2.211  0.00  0.00    +0.002 A 
ATOM     33  C   LIG    1        6.354  -0.895  -1.310  0.00  0.00    +0.028 A 
ENDBRANCH  25  28
ENDBRANCH  10  25
TORSDOF 5