REMARK  Name = BDB049402
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.186   1.168   1.370  0.00  0.00    +0.173 C 
ENDROOT
BRANCH   1   4
ATOM      2  N   LIG    1       -1.935   0.511   0.384  0.00  0.00    -0.284 N 
ATOM      3  H   LIG    1       -2.297   0.970   1.224  0.00  0.00    +0.155 HD
ATOM      4  C   LIG    1       -0.561   0.464   0.242  0.00  0.00    +0.228 C 
ATOM      5  O   LIG    1        0.055  -0.086  -0.671  0.00  0.00    -0.275 OA
BRANCH   2   7
ATOM      6  C   LIG    1       -4.304   0.106  -0.104  0.00  0.00    +0.080 A 
ATOM      7  C   LIG    1       -2.938  -0.027  -0.465  0.00  0.00    +0.047 A 
ATOM      8  C   LIG    1       -2.625  -0.689  -1.659  0.00  0.00    +0.024 A 
ATOM      9  C   LIG    1       -3.630  -1.212  -2.479  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -4.966  -1.081  -2.122  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -5.304  -0.425  -0.940  0.00  0.00    +0.017 A 
BRANCH   6  12
ATOM     12  C   LIG    1       -4.685   0.810   1.159  0.00  0.00    +0.341 C 
ATOM     13  O   LIG    1       -3.867   1.331   1.907  0.00  0.00    -0.245 OA
BRANCH  12  15
ATOM     14  C   LIG    1       -6.455   1.441   2.553  0.00  0.00    +0.280 C 
ATOM     15  O   LIG    1       -6.026   0.789   1.356  0.00  0.00    -0.464 OA
ENDBRANCH  12  15
ENDBRANCH   6  12
ENDBRANCH   2   7
ENDBRANCH   1   4
BRANCH   1  16
ATOM     16  S   LIG    1        1.089  -0.050   2.366  0.00  0.00    -0.079 S 
BRANCH  16  17
ATOM     17  C   LIG    1        2.569  -0.188   1.489  0.00  0.00    +0.168 A 
ATOM     18  N   LIG    1        2.598  -0.583   0.182  0.00  0.00    -0.333 N 
ATOM     19  H   LIG    1        1.781  -0.777  -0.387  0.00  0.00    +0.168 HD
ATOM     20  C   LIG    1        3.910  -0.612  -0.217  0.00  0.00    +0.067 A 
ATOM     21  C   LIG    1        4.619  -0.232   0.921  0.00  0.00    +0.092 A 
ATOM     22  C   LIG    1        6.017  -0.156   0.872  0.00  0.00    +0.062 A 
ATOM     23  C   LIG    1        6.647  -0.471  -0.344  0.00  0.00    +0.128 A 
ATOM     24  C   LIG    1        5.910  -0.850  -1.479  0.00  0.00    +0.035 A 
ATOM     25  C   LIG    1        4.513  -0.927  -1.435  0.00  0.00    +0.030 A 
ATOM     26  N   LIG    1        3.769   0.025   1.968  0.00  0.00    -0.222 NA
BRANCH  23  27
ATOM     27  N   LIG    1        8.111  -0.400  -0.427  0.00  0.00    +0.056 N 
ATOM     28  O   LIG    1        8.642  -0.697  -1.507  0.00  0.00    -0.126 OA
ATOM     29  O   LIG    1        8.733  -0.046   0.585  0.00  0.00    -0.126 OA
ENDBRANCH  23  27
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 7