REMARK  Name = BDB039825
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.512   1.202   0.435  0.00  0.00    -0.179 N 
ATOM      2  H   LIG    1       -0.611   0.214   0.227  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.749   1.808   0.331  0.00  0.00    +0.298 C 
ATOM      4  O   LIG    1        0.898   3.020   0.311  0.00  0.00    -0.265 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.833   0.847   0.244  0.00  0.00    +0.192 A 
ATOM      6  O   LIG    1        3.100   1.335   0.042  0.00  0.00    -0.450 OA
ATOM      7  C   LIG    1        3.950   0.276  -0.010  0.00  0.00    +0.138 A 
ATOM      8  C   LIG    1        3.253  -0.907   0.155  0.00  0.00    +0.021 A 
ATOM      9  C   LIG    1        3.976  -2.105   0.135  0.00  0.00    +0.013 A 
ATOM     10  C   LIG    1        5.371  -2.045  -0.058  0.00  0.00    +0.024 A 
ATOM     11  C   LIG    1        6.080  -0.838  -0.242  0.00  0.00    +0.033 A 
ATOM     12  C   LIG    1        5.332   0.355  -0.201  0.00  0.00    +0.070 A 
ATOM     13  C   LIG    1        1.893  -0.537   0.320  0.00  0.00    +0.063 A 
BRANCH  11  14
ATOM     14  N   LIG    1        7.473  -0.829  -0.412  0.00  0.00    -0.336 N 
ATOM     15  C   LIG    1        8.148   0.427  -0.735  0.00  0.00    +0.129 C 
ATOM     16  C   LIG    1        8.135  -2.043  -0.887  0.00  0.00    +0.129 C 
ENDBRANCH  11  14
ENDBRANCH   3   5
BRANCH   1  17
ATOM     17  S   LIG    1       -1.915   2.070   0.211  0.00  0.00    +0.078 S 
ATOM     18  O   LIG    1       -2.106   2.925   1.362  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -1.947   2.569  -1.147  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -3.009  -0.406  -0.373  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1       -3.171   0.811   0.292  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1       -4.333   1.062   1.033  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1       -5.344   0.092   1.121  0.00  0.00    -0.043 A 
ATOM     24  C   LIG    1       -5.160  -1.133   0.459  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1       -3.998  -1.384  -0.275  0.00  0.00    +0.048 A 
BRANCH  23  26
ATOM     26  C   LIG    1       -6.616   0.337   1.915  0.00  0.00    +0.013 C 
ATOM     27  C   LIG    1       -6.318   0.547   3.402  0.00  0.00    +0.012 C 
ATOM     28  C   LIG    1       -7.417   1.512   1.347  0.00  0.00    +0.012 C 
ENDBRANCH  23  26
BRANCH  20  29
ATOM     29  O   LIG    1       -1.846  -0.690  -1.038  0.00  0.00    -0.490 OA
BRANCH  29  31
ATOM     30  C   LIG    1       -0.694  -0.618  -3.126  0.00  0.00    +0.048 C 
ATOM     31  C   LIG    1       -2.057  -0.679  -2.460  0.00  0.00    +0.226 C 
ENDBRANCH  29  31
ENDBRANCH  20  29
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 7