REMARK  Name = BDB061003
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.572  -2.175   1.091  0.00  0.00    +0.113 A 
ATOM      2  C   LIG    1        0.277  -1.625   0.083  0.00  0.00    +0.010 A 
ATOM      3  C   LIG    1        1.447  -0.922   0.497  0.00  0.00    +0.005 A 
ATOM      4  C   LIG    1        2.305  -0.300  -0.470  0.00  0.00    +0.035 A 
ATOM      5  C   LIG    1        2.033  -0.485  -1.831  0.00  0.00    +0.023 A 
ATOM      6  C   LIG    1        0.912  -1.189  -2.248  0.00  0.00    +0.002 A 
ATOM      7  C   LIG    1        1.736  -0.871   1.883  0.00  0.00    +0.010 A 
ATOM      8  C   LIG    1        0.908  -1.444   2.847  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1        0.046  -1.737  -1.308  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -0.251  -2.087   2.454  0.00  0.00    +0.029 A 
ENDROOT
BRANCH   1  12
ATOM     11  O   LIG    1       -2.780  -3.328   1.936  0.00  0.00    -0.153 OA
ATOM     12  S   LIG    1       -2.121  -2.977   0.696  0.00  0.00    +0.059 S 
ATOM     13  O   LIG    1       -1.876  -3.969  -0.326  0.00  0.00    -0.153 OA
BRANCH  12  14
ATOM     14  N   LIG    1       -3.022  -1.752   0.001  0.00  0.00    -0.186 NA
ATOM     15  H   LIG    1       -2.951  -1.665  -1.010  0.00  0.00    +0.148 HD
BRANCH  14  16
ATOM     16  C   LIG    1       -3.308  -0.553   0.777  0.00  0.00    +0.141 C 
BRANCH  16  17
ATOM     17  C   LIG    1       -4.218   0.371   0.007  0.00  0.00    -0.032 A 
ATOM     18  C   LIG    1       -5.594   0.109  -0.063  0.00  0.00    +0.005 A 
ATOM     19  C   LIG    1       -6.437   0.947  -0.795  0.00  0.00    +0.000 A 
ATOM     20  C   LIG    1       -5.912   2.047  -1.470  0.00  0.00    +0.000 A 
ATOM     21  C   LIG    1       -4.544   2.310  -1.417  0.00  0.00    +0.000 A 
ATOM     22  C   LIG    1       -3.699   1.474  -0.686  0.00  0.00    +0.005 A 
ENDBRANCH  16  17
ENDBRANCH  14  16
ENDBRANCH  12  14
ENDBRANCH   1  12
BRANCH   4  23
ATOM     23  N   LIG    1        3.450   0.403  -0.038  0.00  0.00    -0.343 N 
ATOM     24  H   LIG    1        3.228   0.966   0.776  0.00  0.00    +0.146 HD
BRANCH  23  25
ATOM     25  C   LIG    1        4.286   1.132  -0.982  0.00  0.00    +0.105 C 
BRANCH  25  26
ATOM     26  C   LIG    1        5.440   1.827  -0.309  0.00  0.00    +0.006 C 
ATOM     27  C   LIG    1        5.279   2.667   0.937  0.00  0.00    +0.005 C 
ATOM     28  C   LIG    1        6.033   1.364   1.001  0.00  0.00    +0.005 C 
ENDBRANCH  25  26
ENDBRANCH  23  25
ENDBRANCH   4  23
TORSDOF 7