REMARK  Name = BDB039746
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.070   0.517  -0.517  0.00  0.00    +0.298 C 
ATOM      2  N   LIG    1        1.247  -0.802  -0.094  0.00  0.00    -0.179 N 
ATOM      3  H   LIG    1        0.438  -1.359   0.166  0.00  0.00    +0.177 HD
ATOM      4  O   LIG    1        1.990   1.272  -0.792  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   1  10
ATOM      5  C   LIG    1       -4.882   0.782  -0.159  0.00  0.00    +0.036 A 
ATOM      6  C   LIG    1       -3.728  -0.032   0.023  0.00  0.00    +0.020 A 
ATOM      7  C   LIG    1       -2.496   0.573  -0.279  0.00  0.00    +0.141 A 
ATOM      8  C   LIG    1       -2.342   1.868  -0.756  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1       -0.947   2.064  -0.930  0.00  0.00    +0.063 A 
ATOM     10  C   LIG    1       -0.326   0.890  -0.552  0.00  0.00    +0.192 A 
ATOM     11  C   LIG    1       -3.487   2.650  -0.953  0.00  0.00    +0.013 A 
ATOM     12  O   LIG    1       -1.270  -0.017  -0.148  0.00  0.00    -0.450 OA
ATOM     13  C   LIG    1       -4.738   2.096  -0.646  0.00  0.00    +0.024 A 
BRANCH   5  15
ATOM     14  C   LIG    1       -6.413   0.355   1.617  0.00  0.00    +0.129 C 
ATOM     15  N   LIG    1       -6.153   0.255   0.178  0.00  0.00    -0.336 N 
ATOM     16  C   LIG    1       -7.274   0.659  -0.668  0.00  0.00    +0.129 C 
ENDBRANCH   5  15
BRANCH   6  17
ATOM     17  C   LIG    1       -3.710  -1.454   0.524  0.00  0.00    +0.024 C 
ATOM     18  C   LIG    1       -3.086  -2.555  -0.309  0.00  0.00    +0.009 C 
ATOM     19  C   LIG    1       -4.571  -2.510  -0.133  0.00  0.00    +0.009 C 
ENDBRANCH   6  17
ENDBRANCH   1  10
BRANCH   2  20
ATOM     20  S   LIG    1        2.701  -1.583  -0.006  0.00  0.00    +0.075 S 
ATOM     21  O   LIG    1        2.413  -2.859   0.621  0.00  0.00    -0.150 OA
ATOM     22  O   LIG    1        3.300  -1.532  -1.318  0.00  0.00    -0.150 OA
BRANCH  20  23
ATOM     23  C   LIG    1        3.601  -0.626   1.197  0.00  0.00    +0.116 A 
ATOM     24  C   LIG    1        4.838  -0.013   0.939  0.00  0.00    +0.009 A 
ATOM     25  C   LIG    1        5.428   0.728   1.985  0.00  0.00    +0.010 A 
ATOM     26  C   LIG    1        4.823   0.845   3.238  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1        3.609   0.215   3.482  0.00  0.00    +0.002 A 
ATOM     28  C   LIG    1        3.000  -0.520   2.468  0.00  0.00    +0.029 A 
BRANCH  24  29
ATOM     29  C   LIG    1        5.577  -0.098  -0.325  0.00  0.00    -0.016 A 
ATOM     30  C   LIG    1        5.429   0.891  -1.310  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1        6.160   0.828  -2.498  0.00  0.00    +0.001 A 
ATOM     32  C   LIG    1        7.052  -0.220  -2.713  0.00  0.00    +0.000 A 
ATOM     33  C   LIG    1        7.215  -1.206  -1.742  0.00  0.00    +0.001 A 
ATOM     34  C   LIG    1        6.483  -1.144  -0.554  0.00  0.00    +0.008 A 
ENDBRANCH  24  29
ENDBRANCH  20  23
ENDBRANCH   2  20
TORSDOF 6