REMARK  Name = BDB001226
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.277   1.007  -2.355  0.00  0.00    +0.253 C 
ATOM      2  N   LIG    1        0.057   0.633  -1.839  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1       -0.700   1.095  -2.328  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.287   1.724  -3.354  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1        2.280  -2.021  -1.908  0.00  0.00    +0.067 C 
ATOM      6  C   LIG    1        2.919  -0.750  -1.476  0.00  0.00    +0.058 A 
ATOM      7  C   LIG    1        2.469   0.538  -1.696  0.00  0.00    +0.097 A 
ATOM      8  S   LIG    1        3.605   1.664  -1.096  0.00  0.00    -0.062 S 
ATOM      9  C   LIG    1        4.595   0.375  -0.521  0.00  0.00    +0.109 A 
ATOM     10  N   LIG    1        4.111  -0.829  -0.773  0.00  0.00    -0.243 NA
BRANCH   9  11
ATOM     11  C   LIG    1        5.861   0.616   0.203  0.00  0.00    +0.007 A 
ATOM     12  C   LIG    1        6.445   1.883   0.350  0.00  0.00    +0.012 A 
ATOM     13  C   LIG    1        7.649   2.046   1.052  0.00  0.00    +0.023 A 
ATOM     14  C   LIG    1        8.280   0.960   1.658  0.00  0.00    +0.025 A 
ATOM     15  C   LIG    1        7.742  -0.310   1.462  0.00  0.00    +0.023 A 
ATOM     16  C   LIG    1        6.540  -0.479   0.763  0.00  0.00    +0.012 A 
BRANCH  14  17
ATOM     17  N   LIG    1        9.536   1.113   2.251  0.00  0.00    -0.358 N 
ATOM     18  H   LIG    1        9.772   0.380   2.911  0.00  0.00    +0.142 HD
ATOM     19  H   LIG    1        9.705   2.041   2.627  0.00  0.00    +0.142 HD
ENDBRANCH  14  17
ENDBRANCH   9  11
ENDBRANCH   1   7
BRANCH   2  20
ATOM     20  C   LIG    1       -0.186   0.289  -0.453  0.00  0.00    +0.139 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.627  -0.087  -0.244  0.00  0.00    -0.030 A 
ATOM     22  C   LIG    1       -2.530   0.819   0.325  0.00  0.00    +0.009 A 
ATOM     23  C   LIG    1       -3.877   0.475   0.501  0.00  0.00    +0.046 A 
ATOM     24  C   LIG    1       -4.341  -0.774   0.095  0.00  0.00    +0.122 A 
ATOM     25  C   LIG    1       -3.441  -1.682  -0.468  0.00  0.00    +0.046 A 
ATOM     26  C   LIG    1       -2.098  -1.343  -0.645  0.00  0.00    +0.009 A 
BRANCH  24  27
ATOM     27  O   LIG    1       -5.612  -1.254   0.228  0.00  0.00    -0.475 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -6.744  -0.383   0.377  0.00  0.00    +0.200 C 
ATOM     29  C   LIG    1       -7.963  -1.320   0.311  0.00  0.00    +0.067 C 
ATOM     30  C   LIG    1       -6.865   0.627  -0.772  0.00  0.00    +0.067 C 
BRANCH  28  31
ATOM     31  C   LIG    1       -6.815   0.290   1.759  0.00  0.00    +0.348 C 
ATOM     32  O   LIG    1       -7.399   1.337   2.000  0.00  0.00    -0.247 OA
BRANCH  31  33
ATOM     33  O   LIG    1       -6.169  -0.415   2.723  0.00  0.00    -0.478 OA
ATOM     34  H   LIG    1       -5.721  -1.201   2.341  0.00  0.00    +0.295 HD
ENDBRANCH  31  33
ENDBRANCH  28  31
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH  20  21
ENDBRANCH   2  20
TORSDOF 9