REMARK  Name = BDB003181
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.282  -0.617  -0.392  0.00  0.00    -0.259 NA
ATOM      2  C   LIG    1       -1.123  -0.179  -0.574  0.00  0.00    +0.121 C 
ATOM      3  C   LIG    1       -1.414   1.253  -0.113  0.00  0.00    -0.004 A 
ATOM      4  C   LIG    1       -0.347   2.172  -0.006  0.00  0.00    +0.034 A 
ATOM      5  C   LIG    1       -0.602   3.488   0.404  0.00  0.00    +0.024 A 
ATOM      6  C   LIG    1       -1.906   3.929   0.620  0.00  0.00    +0.017 A 
ATOM      7  C   LIG    1       -2.965   3.049   0.431  0.00  0.00    +0.018 A 
ATOM      8 BR   LIG    1       -4.739   3.648   0.686  0.00  0.00    -0.050 Br
ATOM      9  N   LIG    1        0.986   1.767  -0.178  0.00  0.00    -0.324 N 
ATOM     10  H   LIG    1        1.572   2.494  -0.586  0.00  0.00    +0.148 HD
ATOM     11  C   LIG    1       -2.729   1.727   0.056  0.00  0.00    +0.022 A 
ATOM     12  C   LIG    1        1.141   0.484  -0.845  0.00  0.00    +0.178 C 
ENDROOT
BRANCH   2  13
ATOM     13  C   LIG    1       -2.127  -1.286  -0.226  0.00  0.00    -0.026 A 
ATOM     14  C   LIG    1       -2.795  -1.361   1.006  0.00  0.00    +0.005 A 
ATOM     15  C   LIG    1       -3.684  -2.404   1.281  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -3.913  -3.397   0.333  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1       -3.248  -3.352  -0.890  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1       -2.361  -2.310  -1.165  0.00  0.00    +0.005 A 
ENDBRANCH   2  13
BRANCH  12  19
ATOM     19  C   LIG    1        2.614   0.076  -0.970  0.00  0.00    +0.029 A 
ATOM     20  C   LIG    1        3.679   0.657  -0.266  0.00  0.00    +0.123 A 
ATOM     21  C   LIG    1        5.000   0.267  -0.492  0.00  0.00    +0.046 A 
ATOM     22  C   LIG    1        5.288  -0.735  -1.415  0.00  0.00    +0.004 A 
ATOM     23  C   LIG    1        4.253  -1.345  -2.115  0.00  0.00    +0.001 A 
ATOM     24  C   LIG    1        2.933  -0.942  -1.897  0.00  0.00    +0.010 A 
BRANCH  20  25
ATOM     25  O   LIG    1        3.511   1.632   0.677  0.00  0.00    -0.506 OA
ATOM     26  H   LIG    1        2.625   1.501   1.087  0.00  0.00    +0.292 HD
ENDBRANCH  20  25
ENDBRANCH  12  19
BRANCH   1  27
ATOM     27  C   LIG    1        0.628  -1.130   0.952  0.00  0.00    +0.208 C 
BRANCH  27  29
ATOM     28  O   LIG    1        1.658   0.574   2.380  0.00  0.00    -0.250 OA
ATOM     29  C   LIG    1        0.690  -0.109   2.075  0.00  0.00    +0.319 C 
BRANCH  29  30
ATOM     30  O   LIG    1       -0.458   0.013   2.769  0.00  0.00    -0.480 OA
ATOM     31  H   LIG    1       -0.269   0.743   3.394  0.00  0.00    +0.295 HD
ENDBRANCH  29  30
ENDBRANCH  27  29
ENDBRANCH   1  27
TORSDOF 6