REMARK  Name = BDB058664
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.228  -2.636   3.195  0.00  0.00    +0.068 C 
ATOM      2  C   LIG    1        1.765  -1.535   2.340  0.00  0.00    +0.069 C 
ATOM      3  C   LIG    1        0.930  -0.599   1.562  0.00  0.00    +0.065 C 
ATOM      4  C   LIG    1       -0.407  -0.659   1.542  0.00  0.00    +0.061 C 
ATOM      5  C   LIG    1        1.915   0.281   0.881  0.00  0.00    +0.272 C 
ATOM      6  O   LIG    1        1.663   1.188   0.111  0.00  0.00    -0.268 OA
ATOM      7  N   LIG    1        3.149  -0.214   1.340  0.00  0.00    -0.156 N 
ATOM      8  N   LIG    1        3.040  -1.300   2.204  0.00  0.00    -0.177 NA
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        4.448   0.255   1.015  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1        4.651   1.348   0.159  0.00  0.00    +0.027 A 
ATOM     11  C   LIG    1        5.942   1.795  -0.149  0.00  0.00    +0.029 A 
ATOM     12  C   LIG    1        7.047   1.140   0.393  0.00  0.00    +0.088 A 
ATOM     13  C   LIG    1        6.875   0.063   1.260  0.00  0.00    +0.029 A 
ATOM     14  C   LIG    1        5.581  -0.374   1.562  0.00  0.00    +0.027 A 
BRANCH  12  15
ATOM     15  S   LIG    1        8.684   1.713   0.007  0.00  0.00    -0.006 S 
ATOM     16  O   LIG    1        8.593   3.130  -0.286  0.00  0.00    -0.170 OA
ATOM     17  O   LIG    1        9.576   1.224   1.042  0.00  0.00    -0.170 OA
ATOM     18  C   LIG    1        9.068   0.858  -1.498  0.00  0.00    +0.200 C 
ENDBRANCH  12  15
ENDBRANCH   7   9
BRANCH   4  19
ATOM     19  C   LIG    1       -1.286   0.196   0.827  0.00  0.00    +0.129 A 
ATOM     20  O   LIG    1       -2.504  -0.272   0.378  0.00  0.00    -0.455 OA
ATOM     21  C   LIG    1       -3.166   0.731  -0.266  0.00  0.00    +0.138 A 
ATOM     22  C   LIG    1       -2.410   1.879  -0.211  0.00  0.00    +0.050 A 
ATOM     23  C   LIG    1       -1.227   1.542   0.493  0.00  0.00    +0.050 A 
BRANCH  21  24
ATOM     24  C   LIG    1       -4.467   0.370  -0.821  0.00  0.00    +0.048 A 
ATOM     25  C   LIG    1       -4.983   0.882  -2.015  0.00  0.00    +0.137 A 
ATOM     26  C   LIG    1       -6.252   0.537  -2.503  0.00  0.00    +0.037 A 
ATOM     27  C   LIG    1       -7.055  -0.360  -1.788  0.00  0.00    -0.045 A 
ATOM     28  C   LIG    1       -8.413  -0.726  -2.322  0.00  0.00    +0.044 C 
ATOM     29  C   LIG    1       -6.562  -0.910  -0.588  0.00  0.00    -0.047 A 
ATOM     30  C   LIG    1       -7.380  -1.883   0.220  0.00  0.00    +0.044 C 
ATOM     31  C   LIG    1       -5.284  -0.537  -0.123  0.00  0.00    +0.017 A 
BRANCH  25  32
ATOM     32  N   LIG    1       -4.199   1.781  -2.831  0.00  0.00    +0.057 N 
ATOM     33  O   LIG    1       -3.331   1.276  -3.555  0.00  0.00    -0.126 OA
ATOM     34  O   LIG    1       -4.480   2.985  -2.764  0.00  0.00    -0.126 OA
ENDBRANCH  25  32
ENDBRANCH  21  24
ENDBRANCH   4  19
TORSDOF 5