REMARK  Name = BDB033716
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.086   1.471   0.395  0.00  0.00    +0.237 A 
ATOM      2  C   LIG    1       -1.781   2.804   0.543  0.00  0.00    +0.131 A 
ATOM      3  C   LIG    1       -0.459   3.117   0.352  0.00  0.00    +0.138 A 
ATOM      4  N   LIG    1        0.484   2.205   0.039  0.00  0.00    -0.221 NA
ATOM      5  C   LIG    1        0.089   0.932  -0.092  0.00  0.00    +0.219 A 
ATOM      6  N   LIG    1       -1.174   0.528   0.078  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   2   7
ATOM      7  C   LIG    1       -2.744   3.797   0.869  0.00  0.00    +0.106 C 
ATOM      8  N   LIG    1       -3.510   4.628   1.133  0.00  0.00    -0.191 NA
ENDBRANCH   2   7
BRANCH   5   9
ATOM      9  N   LIG    1        0.994  -0.067  -0.422  0.00  0.00    -0.310 N 
ATOM     10  H   LIG    1        0.536  -0.933  -0.155  0.00  0.00    +0.149 HD
BRANCH   9  11
ATOM     11  C   LIG    1        2.359   0.109   0.080  0.00  0.00    +0.076 C 
ATOM     12  C   LIG    1        3.161   1.048  -0.840  0.00  0.00    +0.039 C 
ATOM     13  C   LIG    1        4.533   0.499  -1.213  0.00  0.00    +0.111 C 
ATOM     14  N   LIG    1        5.180  -0.050  -0.010  0.00  0.00    -0.181 NA
ATOM     15  C   LIG    1        4.462  -1.155   0.661  0.00  0.00    +0.111 C 
ATOM     16  C   LIG    1        3.021  -1.271   0.177  0.00  0.00    +0.039 C 
BRANCH  14  17
ATOM     17  S   LIG    1        6.870  -0.068   0.057  0.00  0.00    +0.029 S 
ATOM     18  O   LIG    1        7.351   1.215  -0.407  0.00  0.00    -0.158 OA
ATOM     19  O   LIG    1        7.254  -0.594   1.349  0.00  0.00    -0.158 OA
ATOM     20  C   LIG    1        7.289  -1.282  -1.179  0.00  0.00    +0.215 C 
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   5   9
BRANCH   1  21
ATOM     21  O   LIG    1       -3.405   1.098   0.562  0.00  0.00    -0.469 OA
BRANCH  21  24
ATOM     22  C   LIG    1       -5.170   0.365   2.507  0.00  0.00    +0.047 C 
ATOM     23  C   LIG    1       -4.943  -0.633   1.370  0.00  0.00    +0.123 C 
ATOM     24  C   LIG    1       -3.682  -0.314   0.513  0.00  0.00    +0.211 C 
ATOM     25  C   LIG    1       -3.896  -0.702  -0.959  0.00  0.00    +0.075 C 
ATOM     26  C   LIG    1       -4.772  -1.932  -1.092  0.00  0.00    +0.163 C 
ATOM     27  O   LIG    1       -6.054  -1.796  -0.476  0.00  0.00    -0.377 OA
ATOM     28  C   LIG    1       -6.178  -0.716   0.461  0.00  0.00    +0.198 C 
BRANCH  23  29
ATOM     29  O   LIG    1       -4.757  -1.922   1.996  0.00  0.00    -0.383 OA
ATOM     30  H   LIG    1       -5.255  -2.575   1.467  0.00  0.00    +0.210 HD
ENDBRANCH  23  29
ENDBRANCH  21  24
ENDBRANCH   1  21
TORSDOF 7