REMARK  Name = BDB050228
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.189   0.051   0.646  0.00  0.00    +0.121 A 
ATOM      2  C   LIG    1        0.667  -0.852   1.280  0.00  0.00    +0.046 A 
ATOM      3  C   LIG    1        2.002  -0.520   1.521  0.00  0.00    +0.007 A 
ATOM      4  C   LIG    1        2.503   0.725   1.128  0.00  0.00    -0.047 A 
ATOM      5  C   LIG    1        1.641   1.631   0.498  0.00  0.00    +0.007 A 
ATOM      6  C   LIG    1        0.303   1.296   0.258  0.00  0.00    +0.046 A 
ENDROOT
BRANCH   1   7
ATOM      7  O   LIG    1       -1.467  -0.403   0.472  0.00  0.00    -0.486 OA
BRANCH   7   8
ATOM      8  C   LIG    1       -2.383   0.466  -0.201  0.00  0.00    +0.288 C 
BRANCH   8  13
ATOM      9  C   LIG    1       -5.861  -0.283  -0.502  0.00  0.00    +0.234 A 
ATOM     10  O   LIG    1       -5.412  -1.574  -0.655  0.00  0.00    -0.440 OA
ATOM     11  C   LIG    1       -4.053  -1.489  -0.565  0.00  0.00    +0.129 A 
ATOM     12  C   LIG    1       -3.289  -2.742  -0.694  0.00  0.00    +0.088 C 
ATOM     13  C   LIG    1       -3.723  -0.168  -0.357  0.00  0.00    +0.120 A 
ATOM     14  N   LIG    1       -4.878   0.588  -0.330  0.00  0.00    -0.210 NA
BRANCH   9  18
ATOM     15  C   LIG    1      -11.149  -0.266  -0.811  0.00  0.00    +0.051 C 
ATOM     16  C   LIG    1       -9.719   0.129  -0.670  0.00  0.00    -0.013 A 
ATOM     17  S   LIG    1       -8.492  -1.060  -0.769  0.00  0.00    -0.089 S 
ATOM     18  C   LIG    1       -7.248   0.092  -0.530  0.00  0.00    +0.074 A 
ATOM     19  C   LIG    1       -7.768   1.363  -0.379  0.00  0.00    +0.021 A 
ATOM     20  C   LIG    1       -9.191   1.386  -0.459  0.00  0.00    +0.012 A 
ENDBRANCH   9  18
ENDBRANCH   8  13
ENDBRANCH   7   8
ENDBRANCH   1   7
BRANCH   4  21
ATOM     21  C   LIG    1        3.949   1.084   1.378  0.00  0.00    +0.043 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.799   1.128   0.094  0.00  0.00    +0.045 C 
ATOM     23  C   LIG    1        4.884  -0.251  -0.566  0.00  0.00    +0.170 C 
ATOM     24  O   LIG    1        6.172  -0.439  -1.146  0.00  0.00    -0.340 OA
ATOM     25  C   LIG    1        7.207  -0.440  -0.154  0.00  0.00    +0.267 C 
ATOM     26  C   LIG    1        8.521  -0.145  -0.881  0.00  0.00    +0.087 C 
ATOM     27  O   LIG    1        7.029   0.576   0.845  0.00  0.00    -0.340 OA
ATOM     28  C   LIG    1        6.209   1.641   0.385  0.00  0.00    +0.170 C 
BRANCH  25  29
ATOM     29  C   LIG    1        7.340  -1.842   0.524  0.00  0.00    +0.365 C 
ATOM     30  O   LIG    1        8.079  -2.758   0.191  0.00  0.00    -0.245 OA
BRANCH  29  31
ATOM     31  O   LIG    1        6.509  -2.021   1.581  0.00  0.00    -0.477 OA
ATOM     32  H   LIG    1        6.724  -2.925   1.889  0.00  0.00    +0.295 HD
ENDBRANCH  29  31
ENDBRANCH  25  29
ENDBRANCH  21  22
ENDBRANCH   4  21
TORSDOF 8