REMARK  Name = BDB039799
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  S   LIG    1       -1.905  -0.954  -2.331  0.00  0.00    +0.075 S 
ATOM      2  O   LIG    1       -2.092  -2.374  -2.146  0.00  0.00    -0.150 OA
ATOM      3  O   LIG    1       -2.384  -0.293  -3.529  0.00  0.00    -0.150 OA
ENDROOT
BRANCH   1   8
ATOM      4  C   LIG    1       -3.535   1.933  -0.007  0.00  0.00    +0.164 A 
ATOM      5  C   LIG    1       -3.714   1.250   1.214  0.00  0.00    +0.167 A 
ATOM      6  C   LIG    1       -3.322  -0.091   1.371  0.00  0.00    +0.021 A 
ATOM      7  C   LIG    1       -2.770  -0.760   0.269  0.00  0.00    +0.038 A 
ATOM      8  C   LIG    1       -2.587  -0.086  -0.941  0.00  0.00    +0.113 A 
ATOM      9  C   LIG    1       -2.977   1.250  -1.089  0.00  0.00    +0.078 A 
BRANCH   4  11
ATOM     10  C   LIG    1       -3.830   3.940  -1.270  0.00  0.00    +0.277 C 
ATOM     11  O   LIG    1       -3.915   3.249  -0.032  0.00  0.00    -0.491 OA
ENDBRANCH   4  11
BRANCH   5  12
ATOM     12  O   LIG    1       -4.214   1.899   2.318  0.00  0.00    -0.491 OA
ATOM     13  C   LIG    1       -5.617   2.135   2.186  0.00  0.00    +0.277 C 
ENDBRANCH   5  12
BRANCH   6  14
ATOM     14  C   LIG    1       -3.510  -0.823   2.679  0.00  0.00    +0.182 C 
BRANCH  14  15
ATOM     15  N   LIG    1       -4.737  -1.612   2.679  0.00  0.00    -0.267 N 
ATOM     16  N   LIG    1       -5.879  -1.108   3.196  0.00  0.00    -0.179 NA
ATOM     17  C   LIG    1       -6.760  -2.099   3.048  0.00  0.00    +0.134 A 
ATOM     18  C   LIG    1       -6.190  -3.242   2.460  0.00  0.00    +0.041 A 
ATOM     19  C   LIG    1       -4.876  -2.903   2.243  0.00  0.00    +0.108 A 
ENDBRANCH  14  15
ENDBRANCH   6  14
ENDBRANCH   1   8
BRANCH   1  20
ATOM     20  N   LIG    1       -0.290  -0.596  -2.262  0.00  0.00    -0.179 N 
ATOM     21  H   LIG    1        0.026  -0.043  -3.047  0.00  0.00    +0.177 HD
ATOM     22  C   LIG    1        0.571  -0.998  -1.234  0.00  0.00    +0.298 C 
ATOM     23  O   LIG    1        0.168  -1.569  -0.232  0.00  0.00    -0.265 OA
BRANCH  22  24
ATOM     24  C   LIG    1        1.955  -0.641  -1.473  0.00  0.00    +0.192 A 
ATOM     25  O   LIG    1        2.843  -0.827  -0.444  0.00  0.00    -0.450 OA
ATOM     26  C   LIG    1        4.070  -0.429  -0.876  0.00  0.00    +0.138 A 
ATOM     27  C   LIG    1        3.997   0.013  -2.184  0.00  0.00    +0.021 A 
ATOM     28  C   LIG    1        5.173   0.464  -2.793  0.00  0.00    +0.013 A 
ATOM     29  C   LIG    1        6.367   0.440  -2.045  0.00  0.00    +0.024 A 
ATOM     30  C   LIG    1        6.444  -0.025  -0.714  0.00  0.00    +0.033 A 
ATOM     31  C   LIG    1        5.243  -0.458  -0.118  0.00  0.00    +0.070 A 
ATOM     32  C   LIG    1        2.636  -0.124  -2.566  0.00  0.00    +0.063 A 
BRANCH  30  33
ATOM     33  N   LIG    1        7.658  -0.011  -0.009  0.00  0.00    -0.336 N 
ATOM     34  C   LIG    1        8.903  -0.093  -0.772  0.00  0.00    +0.129 C 
ATOM     35  C   LIG    1        7.709  -0.585   1.336  0.00  0.00    +0.129 C 
ENDBRANCH  30  33
ENDBRANCH  22  24
ENDBRANCH   1  20
TORSDOF 8