REMARK  Name = BDB002012
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.220  -0.317  -1.921  0.00  0.00    +0.244 C 
ATOM      2  N   LIG    1       -2.163  -0.364  -0.917  0.00  0.00    -0.310 N 
ATOM      3  H   LIG    1       -1.946  -0.747  -0.012  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1       -1.492   0.064  -3.054  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        2.850  -1.457  -1.114  0.00  0.00    +0.106 A 
ATOM      6  C   LIG    1        1.874  -1.710  -0.146  0.00  0.00    +0.029 A 
ATOM      7  C   LIG    1        0.543  -1.343  -0.380  0.00  0.00    +0.015 A 
ATOM      8  C   LIG    1        0.178  -0.739  -1.591  0.00  0.00    +0.037 A 
ATOM      9  C   LIG    1        1.164  -0.529  -2.570  0.00  0.00    +0.015 A 
ATOM     10  C   LIG    1        2.494  -0.893  -2.340  0.00  0.00    +0.029 A 
BRANCH   5  11
ATOM     11  S   LIG    1        4.535  -1.961  -0.828  0.00  0.00    +0.061 S 
ATOM     12  O   LIG    1        5.044  -2.451  -2.092  0.00  0.00    -0.153 OA
ATOM     13  O   LIG    1        4.534  -2.801   0.353  0.00  0.00    -0.153 OA
BRANCH  11  14
ATOM     14  N   LIG    1        5.329  -0.522  -0.449  0.00  0.00    -0.177 NA
BRANCH  14  16
ATOM     15  C   LIG    1        4.080   1.015   1.063  0.00  0.00    +0.022 C 
ATOM     16  C   LIG    1        5.247   0.057   0.902  0.00  0.00    +0.106 C 
ENDBRANCH  14  16
BRANCH  14  17
ATOM     17  C   LIG    1        5.816   0.354  -1.528  0.00  0.00    +0.106 C 
ATOM     18  C   LIG    1        7.303   0.125  -1.740  0.00  0.00    +0.022 C 
ENDBRANCH  14  17
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  19
ATOM     19  C   LIG    1       -3.561  -0.061  -1.196  0.00  0.00    +0.128 C 
BRANCH  19  20
ATOM     20  C   LIG    1       -4.483   0.103   0.049  0.00  0.00    +0.111 C 
BRANCH  20  21
ATOM     21  N   LIG    1       -4.165   1.236   0.935  0.00  0.00    -0.289 NA
ATOM     22  C   LIG    1       -2.906   1.225   1.673  0.00  0.00    +0.113 C 
ATOM     23  C   LIG    1       -2.866   2.438   2.621  0.00  0.00    +0.175 C 
ATOM     24  O   LIG    1       -2.924   3.703   1.947  0.00  0.00    -0.377 OA
ATOM     25  C   LIG    1       -3.381   3.608   0.594  0.00  0.00    +0.175 C 
ATOM     26  C   LIG    1       -4.492   2.563   0.393  0.00  0.00    +0.113 C 
ENDBRANCH  20  21
BRANCH  20  27
ATOM     27  C   LIG    1       -4.674  -1.193   0.841  0.00  0.00    +0.008 A 
ATOM     28  S   LIG    1       -5.859  -1.238   2.097  0.00  0.00    -0.100 S 
ATOM     29  C   LIG    1       -5.509  -2.865   2.472  0.00  0.00    +0.045 A 
ATOM     30  C   LIG    1       -4.544  -3.390   1.646  0.00  0.00    +0.008 A 
ATOM     31  C   LIG    1       -4.081  -2.437   0.692  0.00  0.00    +0.013 A 
ENDBRANCH  20  27
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 9