REMARK  Name = BDB041478
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.202   0.026  -1.747  0.00  0.00    -0.180 N 
ATOM      2  H   LIG    1        0.667  -0.711  -2.264  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.607   0.389  -0.459  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.127   0.923   0.356  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        2.014   0.047  -0.107  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.990  -0.229  -1.072  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1        4.294  -0.562  -0.682  0.00  0.00    +0.024 A 
ATOM      8 BR   LIG    1        5.533  -0.936  -2.073  0.00  0.00    -0.050 Br
ATOM      9  C   LIG    1        4.650  -0.619   0.677  0.00  0.00    -0.012 A 
ATOM     10  C   LIG    1        3.661  -0.332   1.635  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        2.360  -0.002   1.248  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.045  -0.955   1.155  0.00  0.00    +0.179 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.995   0.135   0.962  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        8.220  -0.134   0.463  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        8.829   1.054   0.450  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        8.018   2.076   0.972  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.843   1.449   1.314  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.337   0.295  -2.354  0.00  0.00    +0.096 S 
ATOM     19  O   LIG    1       -1.473   1.729  -2.511  0.00  0.00    -0.148 OA
ATOM     20  O   LIG    1       -1.437  -0.578  -3.510  0.00  0.00    -0.148 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -2.314  -1.570  -0.547  0.00  0.00    +0.165 A 
ATOM     22  C   LIG    1       -2.475  -0.313  -1.117  0.00  0.00    +0.239 A 
ATOM     23  N   LIG    1       -3.501   0.546  -0.851  0.00  0.00    -0.228 NA
ATOM     24  C   LIG    1       -4.424   0.175   0.065  0.00  0.00    +0.049 A 
ATOM     25  C   LIG    1       -4.330  -1.063   0.700  0.00  0.00    +0.027 A 
ATOM     26  C   LIG    1       -3.276  -1.933   0.391  0.00  0.00    +0.051 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.539   1.187   0.345  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1       -6.293   1.472  -0.970  0.00  0.00    +0.017 C 
ATOM     29  C   LIG    1       -4.904   2.495   0.858  0.00  0.00    +0.017 C 
ATOM     30  C   LIG    1       -6.572   0.719   1.390  0.00  0.00    +0.017 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -1.253  -3.699  -0.490  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -1.250  -2.341  -0.915  0.00  0.00    -0.492 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7