REMARK  Name = BDB062644
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.523   0.436   0.787  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1       -1.832   1.318   1.198  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.100   0.416   0.629  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1        0.560  -0.808   0.539  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1        1.935  -0.803   0.346  0.00  0.00    -0.023 A 
ATOM      6  C   LIG    1        2.815  -1.991   0.161  0.00  0.00    +0.056 C 
ATOM      7  C   LIG    1        4.204  -1.346   0.164  0.00  0.00    +0.118 C 
ATOM      8  N   LIG    1        4.034   0.115   0.038  0.00  0.00    -0.270 N 
ATOM      9  C   LIG    1        5.020   1.087  -0.056  0.00  0.00    +0.225 C 
ATOM     10  O   LIG    1        4.769   2.288   0.100  0.00  0.00    -0.275 OA
ATOM     11  C   LIG    1        2.655   0.388   0.233  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1        1.995   1.606   0.295  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        0.608   1.617   0.489  0.00  0.00    +0.026 A 
BRANCH   9  14
ATOM     14  C   LIG    1        6.481   0.683  -0.423  0.00  0.00    +0.039 C 
ATOM     15  C   LIG    1        7.099  -0.328   0.552  0.00  0.00    +0.020 C 
ATOM     16  C   LIG    1        6.543   0.176  -1.871  0.00  0.00    +0.020 C 
ATOM     17  C   LIG    1        7.362   1.958  -0.356  0.00  0.00    +0.020 C 
ENDBRANCH   9  14
ENDBRANCH   1   3
BRANCH   1  18
ATOM     18  S   LIG    1       -2.389   0.246  -0.674  0.00  0.00    +0.076 S 
ATOM     19  O   LIG    1       -1.839  -0.822  -1.479  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -2.530   1.589  -1.206  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -4.134  -1.471   0.614  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -3.987  -0.272  -0.090  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -5.097   0.546  -0.371  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -6.391   0.203   0.051  0.00  0.00    -0.042 A 
ATOM     25  C   LIG    1       -6.515  -1.000   0.764  0.00  0.00    +0.007 A 
ATOM     26  C   LIG    1       -5.414  -1.823   1.043  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -7.620   1.049  -0.226  0.00  0.00    +0.019 C 
ATOM     28  C   LIG    1       -7.781   1.785  -1.534  0.00  0.00    +0.009 C 
ATOM     29  C   LIG    1       -7.544   2.556  -0.267  0.00  0.00    +0.009 C 
ENDBRANCH  24  27
BRANCH  21  31
ATOM     30  C   LIG    1       -3.182  -3.520   1.386  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -3.013  -2.212   0.857  0.00  0.00    -0.493 OA
ENDBRANCH  21  31
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 6