REMARK  Name = BDB048770
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.057   0.071  -2.903  0.00  0.00    +0.235 C 
ENDROOT
BRANCH   1   2
ATOM      2  C   LIG    1       -1.363  -0.373  -3.255  0.00  0.00    +0.097 C 
BRANCH   2   7
ATOM      3  C   LIG    1       -3.929   0.064  -0.735  0.00  0.00    +0.109 A 
ATOM      4  S   LIG    1       -4.057   1.730  -1.149  0.00  0.00    -0.072 S 
ATOM      5  C   LIG    1       -2.861   1.540  -2.360  0.00  0.00    +0.010 A 
ATOM      6  C   LIG    1       -2.449   2.702  -3.191  0.00  0.00    +0.053 C 
ATOM      7  C   LIG    1       -2.411   0.231  -2.368  0.00  0.00    +0.055 A 
ATOM      8  N   LIG    1       -3.043  -0.599  -1.455  0.00  0.00    -0.244 NA
BRANCH   3  12
ATOM      9  C   LIG    1       -7.608   0.233   2.741  0.00  0.00    +0.044 C 
ATOM     10  C   LIG    1       -6.526  -0.515   2.019  0.00  0.00    -0.050 A 
ATOM     11  C   LIG    1       -5.779   0.117   1.010  0.00  0.00    +0.014 A 
ATOM     12  C   LIG    1       -4.739  -0.551   0.339  0.00  0.00    +0.007 A 
ATOM     13  C   LIG    1       -4.462  -1.876   0.717  0.00  0.00    +0.010 A 
ATOM     14  C   LIG    1       -5.188  -2.509   1.728  0.00  0.00    +0.001 A 
ATOM     15  C   LIG    1       -6.212  -1.829   2.381  0.00  0.00    +0.003 A 
ENDBRANCH   3  12
ENDBRANCH   2   7
ENDBRANCH   1   2
BRANCH   1  16
ATOM     16  O   LIG    1        0.456  -0.543  -1.677  0.00  0.00    -0.492 OA
BRANCH  16  17
ATOM     17  C   LIG    1        1.668  -0.175  -1.158  0.00  0.00    +0.121 A 
ATOM     18  C   LIG    1        1.915  -0.661   0.130  0.00  0.00    +0.049 A 
ATOM     19  C   LIG    1        3.114  -0.344   0.749  0.00  0.00    -0.040 A 
ATOM     20  C   LIG    1        3.590  -0.773   2.099  0.00  0.00    +0.036 C 
ATOM     21  C   LIG    1        4.735   0.223   2.339  0.00  0.00    +0.013 C 
ATOM     22  C   LIG    1        5.304   0.604   0.951  0.00  0.00    +0.030 C 
ATOM     23  C   LIG    1        4.077   0.429   0.096  0.00  0.00    -0.040 A 
ATOM     24  C   LIG    1        3.851   0.911  -1.182  0.00  0.00    +0.008 A 
ATOM     25  C   LIG    1        2.636   0.607  -1.809  0.00  0.00    +0.046 A 
BRANCH  22  26
ATOM     26  C   LIG    1        6.439  -0.315   0.491  0.00  0.00    +0.128 C 
BRANCH  26  27
ATOM     27  C   LIG    1        7.715  -0.033   1.233  0.00  0.00    +0.305 C 
ATOM     28  O   LIG    1        7.931   0.865   2.028  0.00  0.00    -0.251 OA
BRANCH  27  29
ATOM     29  O   LIG    1        8.685  -0.914   0.917  0.00  0.00    -0.481 OA
ATOM     30  H   LIG    1        9.455  -0.626   1.450  0.00  0.00    +0.295 HD
ENDBRANCH  27  29
ENDBRANCH  26  27
ENDBRANCH  22  26
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 8