REMARK  Name = BDB062643
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.330  -2.183   2.292  0.00  0.00    -0.216 N 
ATOM      2  H   LIG    1        0.100  -2.730   3.120  0.00  0.00    +0.174 HD
ENDROOT
BRANCH   1   3
ATOM      3  C   LIG    1       -0.716  -1.499   1.619  0.00  0.00    +0.048 A 
ATOM      4  C   LIG    1       -0.490  -0.233   1.078  0.00  0.00    +0.030 A 
ATOM      5  C   LIG    1       -1.526   0.382   0.391  0.00  0.00    -0.023 A 
ATOM      6  C   LIG    1       -1.500   1.718  -0.277  0.00  0.00    +0.056 C 
ATOM      7  C   LIG    1       -2.934   1.841  -0.809  0.00  0.00    +0.118 C 
ATOM      8  N   LIG    1       -3.636   0.587  -0.492  0.00  0.00    -0.271 N 
ATOM      9  C   LIG    1       -4.939   0.283  -0.841  0.00  0.00    +0.223 C 
ATOM     10  O   LIG    1       -5.531  -0.758  -0.582  0.00  0.00    -0.275 OA
ATOM     11  C   LIG    1       -2.765  -0.242   0.235  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1       -2.992  -1.503   0.760  0.00  0.00    +0.025 A 
ATOM     13  C   LIG    1       -1.954  -2.136   1.454  0.00  0.00    +0.026 A 
BRANCH   9  14
ATOM     14  C   LIG    1       -5.658   1.337  -1.620  0.00  0.00    +0.076 C 
ATOM     15  C   LIG    1       -7.154   1.504  -1.464  0.00  0.00    +0.013 C 
ATOM     16  C   LIG    1       -6.230   2.550  -0.921  0.00  0.00    +0.013 C 
ENDBRANCH   9  14
ENDBRANCH   1   3
BRANCH   1  17
ATOM     17  S   LIG    1        1.519  -2.952   1.369  0.00  0.00    +0.076 S 
ATOM     18  O   LIG    1        0.919  -3.403   0.129  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1        2.184  -3.899   2.239  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1        3.357  -0.990   2.016  0.00  0.00    +0.147 A 
ATOM     21  C   LIG    1        2.668  -1.651   0.996  0.00  0.00    +0.150 A 
ATOM     22  C   LIG    1        2.877  -1.314  -0.354  0.00  0.00    +0.036 A 
ATOM     23  C   LIG    1        3.771  -0.300  -0.733  0.00  0.00    -0.042 A 
ATOM     24  C   LIG    1        4.445   0.358   0.308  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1        4.244   0.025   1.656  0.00  0.00    +0.048 A 
BRANCH  23  26
ATOM     26  C   LIG    1        3.959   0.030  -2.203  0.00  0.00    +0.019 C 
ATOM     27  C   LIG    1        5.295   0.476  -2.744  0.00  0.00    +0.009 C 
ATOM     28  C   LIG    1        4.158   1.454  -2.663  0.00  0.00    +0.009 C 
ENDBRANCH  23  26
BRANCH  20  30
ATOM     29  C   LIG    1        4.045  -0.976   4.295  0.00  0.00    +0.277 C 
ATOM     30  O   LIG    1        3.088  -1.342   3.308  0.00  0.00    -0.493 OA
ENDBRANCH  20  30
ENDBRANCH  17  21
ENDBRANCH   1  17
TORSDOF 6