REMARK  Name = BDB002880
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.832   0.345   0.426  0.00  0.00    +0.156 C 
ATOM      2  S   LIG    1        0.207   0.343  -0.252  0.00  0.00    -0.051 S 
ATOM      3  C   LIG    1       -0.446   0.522   1.324  0.00  0.00    +0.079 C 
ATOM      4  C   LIG    1       -1.733   0.597   1.688  0.00  0.00    +0.028 C 
ATOM      5  C   LIG    1        0.667   0.565   2.316  0.00  0.00    +0.276 C 
ATOM      6  O   LIG    1        0.486   0.675   3.520  0.00  0.00    -0.267 OA
ATOM      7  N   LIG    1        1.896   0.462   1.708  0.00  0.00    -0.154 NA
ENDROOT
BRANCH   4   8
ATOM      8  C   LIG    1       -2.884   0.547   0.781  0.00  0.00    -0.019 A 
ATOM      9  C   LIG    1       -3.745  -0.559   0.826  0.00  0.00    +0.057 A 
ATOM     10  C   LIG    1       -4.853  -0.638  -0.027  0.00  0.00    +0.163 A 
ATOM     11  C   LIG    1       -5.113   0.424  -0.912  0.00  0.00    +0.177 A 
ATOM     12  C   LIG    1       -4.244   1.522  -0.963  0.00  0.00    +0.064 A 
ATOM     13 BR   LIG    1       -4.540   2.967  -2.160  0.00  0.00    -0.046 Br
ATOM     14  C   LIG    1       -3.140   1.590  -0.113  0.00  0.00    +0.027 A 
BRANCH  10  15
ATOM     15  O   LIG    1       -5.723  -1.697  -0.066  0.00  0.00    -0.491 OA
ATOM     16  C   LIG    1       -5.379  -2.862   0.673  0.00  0.00    +0.277 C 
ENDBRANCH  10  15
BRANCH  11  17
ATOM     17  O   LIG    1       -6.166   0.392  -1.794  0.00  0.00    -0.476 OA
BRANCH  17  18
ATOM     18  C   LIG    1       -7.432   0.389  -1.135  0.00  0.00    +0.349 C 
BRANCH  18  19
ATOM     19  C   LIG    1       -8.464   1.149  -1.945  0.00  0.00    +0.343 C 
ATOM     20  O   LIG    1       -9.352   1.852  -1.487  0.00  0.00    -0.247 OA
BRANCH  19  21
ATOM     21  O   LIG    1       -8.381   0.949  -3.276  0.00  0.00    -0.478 OA
ATOM     22  H   LIG    1       -9.097   1.502  -3.651  0.00  0.00    +0.295 HD
ENDBRANCH  19  21
ENDBRANCH  18  19
ENDBRANCH  17  18
ENDBRANCH  11  17
ENDBRANCH   4   8
BRANCH   1  23
ATOM     23  N   LIG    1        2.820   0.220  -0.506  0.00  0.00    -0.296 N 
ATOM     24  H   LIG    1        2.504   0.147  -1.464  0.00  0.00    +0.154 HD
BRANCH  23  28
ATOM     25  C   LIG    1        7.045   0.115  -0.140  0.00  0.00    -0.048 A 
ATOM     26  C   LIG    1        6.417   0.008  -1.383  0.00  0.00    +0.005 A 
ATOM     27  C   LIG    1        5.022   0.047  -1.477  0.00  0.00    +0.023 A 
ATOM     28  C   LIG    1        4.213   0.190  -0.337  0.00  0.00    +0.033 A 
ATOM     29  C   LIG    1        4.854   0.288   0.901  0.00  0.00    +0.023 A 
ATOM     30  C   LIG    1        6.251   0.249   1.001  0.00  0.00    +0.005 A 
BRANCH  25  32
ATOM     31  C   LIG    1        9.045  -1.369   0.154  0.00  0.00    +0.009 C 
ATOM     32  C   LIG    1        8.546   0.056  -0.028  0.00  0.00    +0.032 C 
ENDBRANCH  25  32
ENDBRANCH  23  28
ENDBRANCH   1  23
TORSDOF 9