REMARK  Name = BDB002042
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.354  -2.665   2.308  0.00  0.00    +0.046 C 
ATOM      2  C   LIG    1        2.157  -1.799   1.092  0.00  0.00    -0.022 A 
ATOM      3  C   LIG    1        1.029  -1.864   0.243  0.00  0.00    +0.111 A 
ATOM      4  C   LIG    1        0.989  -1.058  -0.919  0.00  0.00    -0.022 A 
ATOM      5  C   LIG    1       -0.131  -1.069  -1.929  0.00  0.00    +0.046 C 
ATOM      6  C   LIG    1        2.038  -0.142  -1.160  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1        3.144  -0.026  -0.316  0.00  0.00    +0.037 A 
ATOM      8  C   LIG    1        3.184  -0.872   0.799  0.00  0.00    +0.028 A 
ENDROOT
BRANCH   7   9
ATOM      9  N   LIG    1        4.194   0.901  -0.567  0.00  0.00    -0.271 N 
ATOM     10  C   LIG    1        4.367   1.674  -1.728  0.00  0.00    +0.220 C 
ATOM     11  O   LIG    1        3.660   1.757  -2.720  0.00  0.00    -0.275 OA
ATOM     12  C   LIG    1        5.684   2.405  -1.603  0.00  0.00    +0.098 C 
ATOM     13  C   LIG    1        5.961   2.364  -0.115  0.00  0.00    +0.029 C 
ATOM     14  C   LIG    1        5.321   1.065   0.324  0.00  0.00    +0.114 C 
ENDBRANCH   7   9
BRANCH   3  15
ATOM     15  S   LIG    1       -0.353  -2.957   0.623  0.00  0.00    +0.059 S 
ATOM     16  O   LIG    1       -0.488  -3.892  -0.471  0.00  0.00    -0.153 OA
ATOM     17  O   LIG    1       -0.259  -3.417   1.991  0.00  0.00    -0.153 OA
BRANCH  15  18
ATOM     18  N   LIG    1       -1.689  -1.952   0.588  0.00  0.00    -0.187 NA
ATOM     19  H   LIG    1       -2.185  -1.900  -0.301  0.00  0.00    +0.148 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -1.762  -0.797   1.492  0.00  0.00    +0.147 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -3.200  -0.274   1.534  0.00  0.00    +0.246 C 
BRANCH  21  22
ATOM     22  O   LIG    1       -3.522   0.237   0.235  0.00  0.00    -0.491 OA
BRANCH  22  23
ATOM     23  C   LIG    1       -4.769   0.771   0.068  0.00  0.00    +0.121 A 
ATOM     24  C   LIG    1       -5.776   0.825   1.033  0.00  0.00    +0.045 A 
ATOM     25  C   LIG    1       -7.013   1.401   0.726  0.00  0.00    +0.004 A 
ATOM     26  C   LIG    1       -7.248   1.925  -0.545  0.00  0.00    +0.000 A 
ATOM     27  C   LIG    1       -6.247   1.873  -1.511  0.00  0.00    +0.004 A 
ATOM     28  C   LIG    1       -5.013   1.297  -1.203  0.00  0.00    +0.045 A 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  18  20
ENDBRANCH  15  18
ENDBRANCH   3  15
TORSDOF 7