REMARK  Name = BDB043098
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.283   1.705  -1.567  0.00  0.00    +0.159 C 
ATOM      2  C   LIG    1        0.897   1.124  -1.216  0.00  0.00    +0.236 C 
ATOM      3  O   LIG    1        0.116   1.822  -0.558  0.00  0.00    -0.274 OA
ATOM      4  N   LIG    1        0.605  -0.205  -1.458  0.00  0.00    -0.292 N 
ATOM      5  C   LIG    1        1.307  -1.134  -2.345  0.00  0.00    +0.077 C 
ATOM      6  C   LIG    1        0.628  -2.474  -2.056  0.00  0.00    +0.028 C 
ATOM      7  C   LIG    1       -0.827  -2.080  -1.808  0.00  0.00    +0.014 C 
ATOM      8  C   LIG    1       -1.592  -3.139  -1.014  0.00  0.00    +0.022 C 
ATOM      9  C   LIG    1       -2.748  -2.502  -0.257  0.00  0.00    +0.109 C 
ATOM     10  N   LIG    1       -2.256  -1.522   0.758  0.00  0.00    -0.179 NA
ATOM     11  C   LIG    1       -0.919  -0.908   0.434  0.00  0.00    +0.131 C 
ATOM     12  C   LIG    1        2.810  -1.219  -2.114  0.00  0.00    +0.022 C 
ATOM     13  C   LIG    1        3.580  -0.123  -2.843  0.00  0.00    +0.004 C 
ATOM     14  C   LIG    1       -0.719  -0.728  -1.081  0.00  0.00    +0.095 C 
ATOM     15  C   LIG    1        2.882   1.234  -2.891  0.00  0.00    +0.032 C 
ENDROOT
BRANCH   1  17
ATOM     16  C   LIG    1        4.325   2.250  -0.270  0.00  0.00    +0.230 C 
ATOM     17  N   LIG    1        3.158   1.530  -0.410  0.00  0.00    -0.303 N 
ATOM     18  H   LIG    1        2.718   1.199   0.442  0.00  0.00    +0.149 HD
ATOM     19  O   LIG    1        4.760   3.006  -1.137  0.00  0.00    -0.274 OA
BRANCH  16  20
ATOM     20  C   LIG    1        5.038   2.029   1.083  0.00  0.00    +0.137 C 
ATOM     21  C   LIG    1        4.422   2.959   2.124  0.00  0.00    +0.034 C 
BRANCH  20  23
ATOM     22  C   LIG    1        7.188   1.269   0.245  0.00  0.00    +0.101 C 
ATOM     23  N   LIG    1        6.484   2.320   0.970  0.00  0.00    -0.309 NA
ATOM     24  H   LIG    1        6.575   3.192   0.436  0.00  0.00    +0.122 HD
ENDBRANCH  20  23
ENDBRANCH  16  20
ENDBRANCH   1  17
BRANCH  10  25
ATOM     25  S   LIG    1       -3.425  -0.374   1.292  0.00  0.00    +0.036 S 
ATOM     26  O   LIG    1       -2.790   0.419   2.324  0.00  0.00    -0.158 OA
ATOM     27  O   LIG    1       -3.974   0.229   0.095  0.00  0.00    -0.158 OA
BRANCH  25  28
ATOM     28  C   LIG    1       -4.655  -1.436   2.070  0.00  0.00    +0.220 C 
BRANCH  28  29
ATOM     29  C   LIG    1       -5.840  -0.607   2.498  0.00  0.00    -0.025 A 
ATOM     30  C   LIG    1       -7.017  -0.615   1.734  0.00  0.00    +0.005 A 
ATOM     31  C   LIG    1       -8.119   0.149   2.124  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -8.055   0.935   3.273  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1       -6.891   0.953   4.038  0.00  0.00    +0.000 A 
ATOM     34  C   LIG    1       -5.788   0.185   3.656  0.00  0.00    +0.005 A 
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  10  25
TORSDOF 6