REMARK  Name = BDB037105
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.102   1.256   1.800  0.00  0.00    -0.181 N 
ATOM      2  H   LIG    1        0.696   0.683   2.389  0.00  0.00    +0.177 HD
ATOM      3  C   LIG    1        0.487   1.595   0.498  0.00  0.00    +0.263 C 
ATOM      4  O   LIG    1       -0.295   1.923  -0.379  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   3   5
ATOM      5  C   LIG    1        1.948   1.511   0.222  0.00  0.00    +0.039 A 
ATOM      6  C   LIG    1        2.360   1.373  -1.110  0.00  0.00    +0.028 A 
ATOM      7  C   LIG    1        3.719   1.262  -1.429  0.00  0.00    +0.024 A 
ATOM      8 BR   LIG    1        4.152   1.062  -3.267  0.00  0.00    -0.050 Br
ATOM      9  C   LIG    1        4.694   1.298  -0.421  0.00  0.00    -0.012 A 
ATOM     10  C   LIG    1        4.266   1.442   0.914  0.00  0.00    +0.007 A 
ATOM     11  C   LIG    1        2.910   1.550   1.235  0.00  0.00    +0.013 A 
BRANCH   9  12
ATOM     12  C   LIG    1        6.177   1.164  -0.682  0.00  0.00    +0.179 C 
BRANCH  12  13
ATOM     13  N   LIG    1        6.635  -0.203  -0.469  0.00  0.00    -0.267 N 
ATOM     14  N   LIG    1        6.968  -0.618   0.773  0.00  0.00    -0.179 NA
ATOM     15  C   LIG    1        7.358  -1.882   0.590  0.00  0.00    +0.134 A 
ATOM     16  C   LIG    1        7.291  -2.275  -0.758  0.00  0.00    +0.041 A 
ATOM     17  C   LIG    1        6.828  -1.164  -1.423  0.00  0.00    +0.108 A 
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   5
BRANCH   1  18
ATOM     18  S   LIG    1       -1.481   1.193   2.317  0.00  0.00    +0.078 S 
ATOM     19  O   LIG    1       -2.042   2.522   2.194  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1       -1.459   0.530   3.605  0.00  0.00    -0.150 OA
BRANCH  18  22
ATOM     21  C   LIG    1       -1.804  -1.187   0.961  0.00  0.00    +0.147 A 
ATOM     22  C   LIG    1       -2.284   0.110   1.166  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -3.417   0.580   0.481  0.00  0.00    +0.036 A 
ATOM     24  C   LIG    1       -4.108  -0.233  -0.435  0.00  0.00    -0.040 A 
ATOM     25  C   LIG    1       -3.613  -1.530  -0.633  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -2.480  -1.999   0.049  0.00  0.00    +0.048 A 
BRANCH  24  27
ATOM     27  C   LIG    1       -5.341   0.314  -1.176  0.00  0.00    -0.013 C 
ATOM     28  C   LIG    1       -5.991  -0.703  -2.140  0.00  0.00    +0.015 C 
ATOM     29  C   LIG    1       -4.937   1.546  -2.015  0.00  0.00    +0.015 C 
ATOM     30  C   LIG    1       -6.421   0.728  -0.153  0.00  0.00    +0.015 C 
ENDBRANCH  24  27
BRANCH  21  32
ATOM     31  C   LIG    1       -0.430  -2.967   1.737  0.00  0.00    +0.277 C 
ATOM     32  O   LIG    1       -0.674  -1.569   1.633  0.00  0.00    -0.493 OA
ENDBRANCH  21  32
ENDBRANCH  18  22
ENDBRANCH   1  18
TORSDOF 7