REMARK  Name = BDB039754
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.439  -0.761  -2.454  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -1.158  -0.048  -1.779  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1       -0.700  -1.949  -2.473  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1       -1.006  -2.932  -3.132  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        0.459  -1.876  -1.610  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        0.649  -0.757  -0.837  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        1.788  -0.955  -0.118  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        2.344  -2.186  -0.421  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.534  -2.546   0.222  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        4.099  -1.644   1.146  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        3.523  -0.397   1.469  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        2.334  -0.049   0.795  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.482  -2.777  -1.379  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        4.122   0.480   2.387  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        3.301   1.533   2.991  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        5.253   0.019   3.191  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -2.998  -0.677  -3.005  0.00  0.00    +0.080 S 
ATOM     18  O   LIG    1       -3.822  -1.553  -2.200  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.965  -0.756  -4.450  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.177   1.562  -1.385  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -3.495   0.959  -2.596  0.00  0.00    +0.168 A 
ATOM     22  C   LIG    1       -4.241   1.676  -3.514  0.00  0.00    +0.143 A 
ATOM     23  N   LIG    1       -4.673   2.943  -3.291  0.00  0.00    -0.261 NA
ATOM     24  C   LIG    1       -4.335   3.511  -2.113  0.00  0.00    +0.114 A 
ATOM     25  C   LIG    1       -3.591   2.869  -1.137  0.00  0.00    +0.067 A 
BRANCH  20  26
ATOM     26  O   LIG    1       -2.370   0.928  -0.479  0.00  0.00    -0.490 OA
BRANCH  26  28
ATOM     27  C   LIG    1       -2.238  -0.447   1.466  0.00  0.00    +0.048 C 
ATOM     28  C   LIG    1       -3.118   0.499   0.669  0.00  0.00    +0.226 C 
ENDBRANCH  26  28
ENDBRANCH  20  26
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6