REMARK  Name = BDB050328
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.135   0.513   0.791  0.00  0.00    +0.091 C 
ATOM      2  C   LIG    1       -1.467   0.020   1.243  0.00  0.00    +0.111 C 
ATOM      3  C   LIG    1       -2.270   1.262   0.924  0.00  0.00    +0.240 C 
ATOM      4  O   LIG    1       -1.546   1.886  -0.150  0.00  0.00    -0.385 OA
ATOM      5  N   LIG    1       -0.179   1.546   0.007  0.00  0.00    -0.088 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1        3.561  -0.137   1.231  0.00  0.00    -0.044 A 
ATOM      7  C   LIG    1        2.344   0.470   0.889  0.00  0.00    +0.013 A 
ATOM      8  C   LIG    1        1.125  -0.153   1.189  0.00  0.00    -0.000 A 
ATOM      9  C   LIG    1        1.122  -1.390   1.840  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1        2.330  -1.998   2.187  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1        3.542  -1.376   1.883  0.00  0.00    +0.004 A 
BRANCH   6  12
ATOM     12  C   LIG    1        4.874   0.524   0.882  0.00  0.00    +0.078 C 
BRANCH  12  13
ATOM     13  C   LIG    1        5.519  -0.013  -0.407  0.00  0.00    +0.230 C 
BRANCH  13  14
ATOM     14  C   LIG    1        4.879   0.682  -1.614  0.00  0.00    +0.334 C 
ATOM     15  O   LIG    1        5.305   1.653  -2.218  0.00  0.00    -0.248 OA
BRANCH  14  16
ATOM     16  O   LIG    1        3.732   0.093  -2.012  0.00  0.00    -0.479 OA
ATOM     17  H   LIG    1        3.412   0.653  -2.751  0.00  0.00    +0.295 HD
ENDBRANCH  14  16
ENDBRANCH  13  14
BRANCH  13  18
ATOM     18  O   LIG    1        6.926   0.242  -0.294  0.00  0.00    -0.365 OA
BRANCH  18  20
ATOM     19  C   LIG    1        9.156  -0.096  -1.068  0.00  0.00    +0.034 C 
ATOM     20  C   LIG    1        7.694  -0.422  -1.297  0.00  0.00    +0.157 C 
ENDBRANCH  18  20
ENDBRANCH  13  18
ENDBRANCH  12  13
ENDBRANCH   6  12
ENDBRANCH   1   8
BRANCH   3  21
ATOM     21  C   LIG    1       -3.699   0.952   0.546  0.00  0.00    -0.004 A 
ATOM     22  C   LIG    1       -4.701   0.965   1.525  0.00  0.00    +0.011 A 
ATOM     23  C   LIG    1       -6.021   0.652   1.193  0.00  0.00    +0.049 A 
ATOM     24  C   LIG    1       -6.363   0.312  -0.118  0.00  0.00    +0.156 A 
ATOM     25  C   LIG    1       -5.374   0.296  -1.100  0.00  0.00    +0.049 A 
ATOM     26  C   LIG    1       -4.052   0.611  -0.768  0.00  0.00    +0.011 A 
BRANCH  24  27
ATOM     27  O   LIG    1       -7.689   0.029  -0.320  0.00  0.00    -0.346 OA
BRANCH  27  28
ATOM     28  S   LIG    1       -8.251  -0.578  -1.724  0.00  0.00    +0.118 S 
ATOM     29  O   LIG    1       -7.703  -1.902  -1.937  0.00  0.00    -0.137 OA
ATOM     30  O   LIG    1       -8.205   0.444  -2.751  0.00  0.00    -0.137 OA
ATOM     31  C   LIG    1       -9.939  -0.759  -1.209  0.00  0.00    +0.242 C 
ENDBRANCH  27  28
ENDBRANCH  24  27
ENDBRANCH   3  21
TORSDOF 10