REMARK  Name = BDB032631
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.523   0.845   2.115  0.00  0.00    +0.237 A 
ATOM      2  O   LIG    1       -1.464   1.158   0.796  0.00  0.00    -0.338 OA
ATOM      3  N   LIG    1       -0.147   1.274   0.404  0.00  0.00    -0.076 NA
ATOM      4  C   LIG    1        0.600   1.030   1.494  0.00  0.00    +0.115 A 
ATOM      5  C   LIG    1       -0.246   0.741   2.602  0.00  0.00    +0.098 A 
ENDROOT
BRANCH   4   6
ATOM      6  C   LIG    1        2.066   1.067   1.449  0.00  0.00    +0.004 A 
ATOM      7  C   LIG    1        2.738   1.187   0.220  0.00  0.00    +0.014 A 
ATOM      8  C   LIG    1        4.141   1.219   0.152  0.00  0.00    -0.042 A 
ATOM      9  C   LIG    1        4.878   1.125   1.338  0.00  0.00    +0.004 A 
ATOM     10  C   LIG    1        4.227   1.009   2.565  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        2.832   0.981   2.621  0.00  0.00    +0.010 A 
BRANCH   8  12
ATOM     12  C   LIG    1        4.842   1.336  -1.182  0.00  0.00    +0.070 C 
BRANCH  12  13
ATOM     13  C   LIG    1        5.465   0.044  -1.658  0.00  0.00    -0.043 A 
ATOM     14  C   LIG    1        6.855  -0.137  -1.617  0.00  0.00    +0.004 A 
ATOM     15  C   LIG    1        7.427  -1.333  -2.053  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1        6.617  -2.361  -2.531  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        5.234  -2.195  -2.574  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        4.660  -0.999  -2.140  0.00  0.00    +0.004 A 
ENDBRANCH  12  13
ENDBRANCH   8  12
ENDBRANCH   4   6
BRANCH   1  19
ATOM     19  N   LIG    1       -2.726   0.596   2.877  0.00  0.00    -0.183 N 
ATOM     20  H   LIG    1       -2.654   0.427   3.877  0.00  0.00    +0.177 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -4.083   1.494   2.461  0.00  0.00    +0.075 S 
ATOM     22  O   LIG    1       -3.690   2.741   1.843  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -4.923   1.490   3.642  0.00  0.00    -0.150 OA
BRANCH  21  29
ATOM     24  C   LIG    1       -6.816  -2.021  -1.675  0.00  0.00    +0.044 C 
ATOM     25  C   LIG    1       -6.122  -1.139  -0.672  0.00  0.00    -0.047 A 
ATOM     26  C   LIG    1       -5.263  -0.098  -1.082  0.00  0.00    -0.046 A 
ATOM     27  C   LIG    1       -5.001   0.177  -2.538  0.00  0.00    +0.044 C 
ATOM     28  C   LIG    1       -4.640   0.702  -0.112  0.00  0.00    +0.032 A 
ATOM     29  C   LIG    1       -4.859   0.460   1.247  0.00  0.00    +0.109 A 
ATOM     30  C   LIG    1       -5.721  -0.557   1.658  0.00  0.00    +0.029 A 
ATOM     31  C   LIG    1       -6.345  -1.354   0.699  0.00  0.00    +0.005 A 
ENDBRANCH  21  29
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6