REMARK  Name = BDB035945
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.823   1.137  -1.116  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.447   0.547  -0.930  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.044   1.319   0.050  0.00  0.00    +0.173 A 
ATOM      4  C   LIG    1        2.331   1.099   0.556  0.00  0.00    +0.059 A 
ATOM      5  C   LIG    1        3.066   0.022   0.018  0.00  0.00    -0.001 A 
ATOM      6  C   LIG    1        2.473  -0.780  -0.957  0.00  0.00    +0.007 A 
ATOM      7  C   LIG    1        3.019  -1.941  -1.705  0.00  0.00    +0.080 C 
ATOM      8  C   LIG    1        1.724  -2.490  -2.304  0.00  0.00    +0.234 C 
ATOM      9  O   LIG    1        0.753  -1.420  -2.390  0.00  0.00    -0.491 OA
ATOM     10  O   LIG    1        0.181   2.300   0.426  0.00  0.00    -0.353 OA
ATOM     11  C   LIG    1        1.185  -0.524  -1.424  0.00  0.00    +0.139 A 
ATOM     12  N   LIG    1       -0.994   2.183  -0.302  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   5  13
ATOM     13  C   LIG    1        4.416  -0.237   0.515  0.00  0.00    +0.020 A 
ATOM     14  S   LIG    1        5.768   0.034  -0.497  0.00  0.00    -0.096 S 
ATOM     15  C   LIG    1        6.859  -0.444   0.728  0.00  0.00    +0.049 A 
ATOM     16  C   LIG    1        6.225  -0.794   1.904  0.00  0.00    -0.043 A 
ATOM     17  C   LIG    1        6.917  -1.247   3.144  0.00  0.00    +0.044 C 
ATOM     18  C   LIG    1        4.803  -0.667   1.768  0.00  0.00    +0.019 A 
ENDBRANCH   5  13
BRANCH   1  19
ATOM     19  N   LIG    1       -1.765   0.665  -2.018  0.00  0.00    -0.196 N 
ATOM     20  H   LIG    1       -1.589  -0.227  -2.477  0.00  0.00    +0.175 HD
BRANCH  19  21
ATOM     21  S   LIG    1       -3.371   1.128  -2.030  0.00  0.00    +0.081 S 
ATOM     22  O   LIG    1       -3.403   2.543  -2.334  0.00  0.00    -0.150 OA
ATOM     23  O   LIG    1       -4.052   0.181  -2.895  0.00  0.00    -0.150 OA
BRANCH  21  25
ATOM     24  C   LIG    1       -3.683  -0.432   0.206  0.00  0.00    +0.150 A 
ATOM     25  C   LIG    1       -3.943   0.814  -0.384  0.00  0.00    +0.191 A 
ATOM     26  C   LIG    1       -4.660   1.773   0.338  0.00  0.00    +0.150 A 
ATOM     27  C   LIG    1       -5.091   1.494   1.641  0.00  0.00    +0.048 A 
ATOM     28  C   LIG    1       -4.784   0.273   2.240  0.00  0.00    +0.007 A 
ATOM     29  C   LIG    1       -4.076  -0.689   1.524  0.00  0.00    +0.048 A 
BRANCH  24  31
ATOM     30  C   LIG    1       -3.852  -2.483  -0.838  0.00  0.00    +0.277 C 
ATOM     31  O   LIG    1       -2.988  -1.404  -0.469  0.00  0.00    -0.493 OA
ENDBRANCH  24  31
BRANCH  26  32
ATOM     32  O   LIG    1       -5.067   2.949  -0.228  0.00  0.00    -0.493 OA
ATOM     33  C   LIG    1       -4.317   4.055   0.280  0.00  0.00    +0.277 C 
ENDBRANCH  26  32
ENDBRANCH  21  25
ENDBRANCH  19  21
ENDBRANCH   1  19
TORSDOF 6