REMARK  Name = BDB003101
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.168   1.919   0.111  0.00  0.00    +0.167 A 
ATOM      2  S   LIG    1       -0.037   0.419  -0.672  0.00  0.00    -0.037 S 
ATOM      3  C   LIG    1       -1.702   0.136  -0.448  0.00  0.00    +0.102 A 
ATOM      4  C   LIG    1       -2.266   1.236   0.181  0.00  0.00    +0.108 A 
ATOM      5  N   LIG    1       -1.377   2.258   0.485  0.00  0.00    -0.222 NA
ENDROOT
BRANCH   3   6
ATOM      6  N   LIG    1       -2.317  -1.028  -0.880  0.00  0.00    -0.278 N 
ATOM      7  H   LIG    1       -3.318  -1.072  -0.723  0.00  0.00    +0.155 HD
ATOM      8  C   LIG    1       -1.709  -2.130  -1.451  0.00  0.00    +0.215 C 
ATOM      9  O   LIG    1       -0.513  -2.308  -1.645  0.00  0.00    -0.276 OA
ATOM     10  C   LIG    1       -2.709  -3.201  -1.810  0.00  0.00    +0.109 C 
ENDBRANCH   3   6
BRANCH   4  11
ATOM     11  C   LIG    1       -3.789   1.405   0.562  0.00  0.00    +0.040 A 
ATOM     12  S   LIG    1       -5.028   0.268   0.275  0.00  0.00    -0.095 S 
ATOM     13  C   LIG    1       -6.212   1.279   0.983  0.00  0.00    +0.046 A 
ATOM     14  C   LIG    1       -5.674   2.464   1.432  0.00  0.00    +0.008 A 
ATOM     15  C   LIG    1       -4.271   2.537   1.188  0.00  0.00    +0.018 A 
ENDBRANCH   4  11
BRANCH   1  17
ATOM     16  C   LIG    1        2.218   2.658  -0.006  0.00  0.00    +0.250 C 
ATOM     17  N   LIG    1        0.880   2.789   0.261  0.00  0.00    -0.261 N 
ATOM     18  H   LIG    1        0.586   3.737   0.451  0.00  0.00    +0.157 HD
ATOM     19  O   LIG    1        2.901   3.663  -0.202  0.00  0.00    -0.270 OA
BRANCH  16  23
ATOM     20  C   LIG    1        4.313  -1.065   0.144  0.00  0.00    +0.120 A 
ATOM     21  C   LIG    1        4.458  -0.207  -0.951  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        3.766   1.004  -1.003  0.00  0.00    +0.016 A 
ATOM     23  C   LIG    1        2.909   1.354   0.042  0.00  0.00    +0.037 A 
ATOM     24  C   LIG    1        2.787   0.520   1.160  0.00  0.00    +0.016 A 
ATOM     25  C   LIG    1        3.482  -0.694   1.203  0.00  0.00    +0.046 A 
BRANCH  20  27
ATOM     26  C   LIG    1        4.831  -3.186   1.084  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1        5.046  -2.218   0.065  0.00  0.00    -0.495 OA
ENDBRANCH  20  27
ENDBRANCH  16  23
ENDBRANCH   1  17
TORSDOF 5