REMARK  Name = BDB049409
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -0.906  -1.210  -1.336  0.00  0.00    -0.284 N 
ATOM      2  H   LIG    1       -1.116  -1.307  -0.337  0.00  0.00    +0.155 HD
ATOM      3  C   LIG    1       -0.376  -2.326  -1.958  0.00  0.00    +0.228 C 
ATOM      4  O   LIG    1       -0.010  -2.396  -3.130  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   1   6
ATOM      5  C   LIG    1       -1.701   1.097  -1.063  0.00  0.00    +0.080 A 
ATOM      6  C   LIG    1       -1.119   0.088  -1.870  0.00  0.00    +0.047 A 
ATOM      7  C   LIG    1       -0.756   0.414  -3.184  0.00  0.00    +0.024 A 
ATOM      8  C   LIG    1       -0.950   1.702  -3.692  0.00  0.00    +0.002 A 
ATOM      9  C   LIG    1       -1.514   2.691  -2.896  0.00  0.00    +0.001 A 
ATOM     10  C   LIG    1       -1.890   2.390  -1.589  0.00  0.00    +0.017 A 
BRANCH   5  11
ATOM     11  C   LIG    1       -2.155   0.794   0.329  0.00  0.00    +0.341 C 
ATOM     12  O   LIG    1       -2.188  -0.332   0.804  0.00  0.00    -0.245 OA
BRANCH  11  14
ATOM     13  C   LIG    1       -3.009   1.712   2.308  0.00  0.00    +0.280 C 
ATOM     14  O   LIG    1       -2.523   1.927   0.981  0.00  0.00    -0.464 OA
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   6
BRANCH   3  15
ATOM     15  C   LIG    1       -0.269  -3.538  -1.041  0.00  0.00    +0.173 C 
BRANCH  15  16
ATOM     16  S   LIG    1        1.469  -3.828  -0.588  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        1.745  -2.469   0.431  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        3.012  -2.019   0.653  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        3.851  -2.423   0.264  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        2.923  -0.916   1.465  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        1.556  -0.778   1.701  0.00  0.00    +0.091 A 
ATOM     22  C   LIG    1        1.099   0.268   2.512  0.00  0.00    +0.045 A 
ATOM     23  C   LIG    1        2.044   1.145   3.050  0.00  0.00    +0.020 A 
ATOM     24  C   LIG    1        3.411   0.990   2.799  0.00  0.00    +0.017 A 
ATOM     25 BR   LIG    1        1.454   2.576   4.141  0.00  0.00    -0.050 Br
ATOM     26  C   LIG    1        3.884  -0.054   1.995  0.00  0.00    +0.029 A 
ATOM     27  N   LIG    1        0.841  -1.753   1.050  0.00  0.00    -0.222 NA
ENDBRANCH  16  17
ENDBRANCH  15  16
ENDBRANCH   3  15
TORSDOF 6