REMARK  Name = BDB049707
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.489   0.142  -1.073  0.00  0.00    -0.277 N 
ATOM      2  C   LIG    1       -0.131   0.538  -1.026  0.00  0.00    +0.036 C 
ATOM      3  C   LIG    1        0.912  -0.084  -0.425  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1        2.287   0.446  -0.213  0.00  0.00    +0.011 A 
ATOM      5  C   LIG    1        3.041  -0.603   0.325  0.00  0.00    +0.042 A 
ATOM      6  C   LIG    1        4.374  -0.487   0.671  0.00  0.00    +0.025 A 
ATOM      7  C   LIG    1        4.979   0.755   0.489  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1        4.234   1.832  -0.014  0.00  0.00    +0.019 A 
ATOM      9 BR   LIG    1        5.069   3.518  -0.220  0.00  0.00    -0.050 Br
ATOM     10  N   LIG    1        2.263  -1.738   0.474  0.00  0.00    -0.281 N 
ATOM     11  H   LIG    1        2.575  -2.630   0.827  0.00  0.00    +0.155 HD
ATOM     12  C   LIG    1        2.882   1.691  -0.358  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1        0.968  -1.531   0.042  0.00  0.00    +0.250 C 
ATOM     14  O   LIG    1        0.105  -2.385   0.004  0.00  0.00    -0.270 OA
ATOM     15  C   LIG    1        0.080   1.777  -1.861  0.00  0.00    +0.128 C 
ATOM     16  S   LIG    1       -1.249   1.790  -3.068  0.00  0.00    -0.096 S 
ATOM     17  C   LIG    1       -2.253   0.722  -2.101  0.00  0.00    +0.114 C 
ATOM     18  S   LIG    1       -3.871   0.535  -2.473  0.00  0.00    -0.028 S 
ENDROOT
BRANCH   1  19
ATOM     19  C   LIG    1       -2.123  -0.596   0.071  0.00  0.00    +0.198 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -2.708  -1.964  -0.302  0.00  0.00    +0.326 C 
ATOM     21  O   LIG    1       -3.379  -2.668   0.441  0.00  0.00    -0.249 OA
BRANCH  20  22
ATOM     22  O   LIG    1       -2.413  -2.392  -1.546  0.00  0.00    -0.479 OA
ATOM     23  H   LIG    1       -2.783  -3.298  -1.583  0.00  0.00    +0.295 HD
ENDBRANCH  20  22
ENDBRANCH  19  20
BRANCH  19  24
ATOM     24  C   LIG    1       -3.184   0.236   0.812  0.00  0.00    +0.154 C 
BRANCH  24  26
ATOM     25  O   LIG    1       -2.180  -0.272   2.973  0.00  0.00    -0.251 OA
ATOM     26  C   LIG    1       -3.166  -0.078   2.281  0.00  0.00    +0.307 C 
BRANCH  26  27
ATOM     27  O   LIG    1       -4.396  -0.062   2.828  0.00  0.00    -0.481 OA
ATOM     28  H   LIG    1       -4.253  -0.297   3.768  0.00  0.00    +0.295 HD
ENDBRANCH  26  27
ENDBRANCH  24  26
ENDBRANCH  19  24
ENDBRANCH   1  19
TORSDOF 6