REMARK  Name = BDB039521
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.953  -1.299   0.642  0.00  0.00    -0.326 N 
ATOM      2  C   LIG    1       -0.920  -0.366   1.146  0.00  0.00    +0.120 C 
ATOM      3  C   LIG    1        0.422  -0.540   0.395  0.00  0.00    +0.103 C 
ATOM      4  N   LIG    1        0.978  -1.913   0.460  0.00  0.00    -0.295 NA
ATOM      5  C   LIG    1       -0.102  -2.928   0.432  0.00  0.00    +0.103 C 
ATOM      6  C   LIG    1       -1.446  -2.433  -0.149  0.00  0.00    +0.120 C 
ENDROOT
BRANCH   1  11
ATOM      7  C   LIG    1       -5.731   0.302  -0.099  0.00  0.00    +0.126 A 
ATOM      8  N   LIG    1       -5.227   0.408   1.158  0.00  0.00    -0.245 NA
ATOM      9  C   LIG    1       -4.001  -0.142   1.387  0.00  0.00    +0.060 A 
ATOM     10  C   LIG    1       -3.546  -0.063   2.817  0.00  0.00    +0.067 C 
ATOM     11  C   LIG    1       -3.220  -0.775   0.390  0.00  0.00    +0.051 A 
ATOM     12  C   LIG    1       -3.809  -0.863  -0.881  0.00  0.00    +0.027 A 
ATOM     13  C   LIG    1       -5.068  -0.322  -1.138  0.00  0.00    +0.035 A 
BRANCH   7  17
ATOM     14  C   LIG    1       -8.880   2.205   0.762  0.00  0.00    +0.128 C 
ATOM     15  N   LIG    1       -7.651   1.462   0.800  0.00  0.00    -0.313 N 
ATOM     16  H   LIG    1       -7.063   1.476   1.630  0.00  0.00    +0.149 HD
ATOM     17  C   LIG    1       -7.081   0.912  -0.329  0.00  0.00    +0.262 C 
ATOM     18  O   LIG    1       -7.604   0.917  -1.437  0.00  0.00    -0.269 OA
ENDBRANCH   7  17
ENDBRANCH   1  11
BRANCH   4  19
ATOM     19  C   LIG    1        1.968  -2.149  -0.600  0.00  0.00    +0.119 C 
BRANCH  19  20
ATOM     20  C   LIG    1        3.199  -1.275  -0.473  0.00  0.00    -0.031 A 
ATOM     21  C   LIG    1        3.546  -0.375  -1.491  0.00  0.00    +0.031 A 
ATOM     22  C   LIG    1        4.686   0.422  -1.360  0.00  0.00    +0.051 A 
ATOM     23  N   LIG    1        5.014   1.322  -2.396  0.00  0.00    -0.322 N 
ATOM     24  H   LIG    1        4.430   1.384  -3.219  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1        6.110   2.164  -2.390  0.00  0.00    +0.257 A 
ATOM     26  C   LIG    1        6.966   2.089  -1.212  0.00  0.00    +0.054 A 
ATOM     27  C   LIG    1        6.668   1.216  -0.182  0.00  0.00    +0.034 A 
ATOM     28  S   LIG    1        7.804   1.303   1.083  0.00  0.00    -0.096 S 
ATOM     29  C   LIG    1        8.709   2.508   0.272  0.00  0.00    +0.046 A 
ATOM     30  C   LIG    1        8.153   2.839  -0.945  0.00  0.00    +0.021 A 
ATOM     31  O   LIG    1        6.330   2.921  -3.331  0.00  0.00    -0.267 OA
ATOM     32  C   LIG    1        5.501   0.333  -0.212  0.00  0.00    +0.013 A 
ATOM     33  C   LIG    1        5.154  -0.565   0.799  0.00  0.00    +0.011 A 
ATOM     34  C   LIG    1        4.013  -1.363   0.667  0.00  0.00    +0.005 A 
ENDBRANCH  19  20
ENDBRANCH   4  19
TORSDOF 4