REMARK  Name = BDB043999
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.174   0.264   2.175  0.00  0.00    +0.047 C 
ATOM      2  C   LIG    1       -2.002   0.634   0.984  0.00  0.00    -0.007 A 
ATOM      3  C   LIG    1       -3.314   0.120   0.725  0.00  0.00    +0.061 A 
ATOM      4  N   LIG    1       -4.005  -0.813   1.480  0.00  0.00    -0.321 N 
ATOM      5  H   LIG    1       -3.588  -1.215   2.307  0.00  0.00    +0.169 HD
ATOM      6  C   LIG    1       -5.276  -1.246   1.154  0.00  0.00    +0.257 A 
ATOM      7  C   LIG    1       -5.926  -0.672  -0.066  0.00  0.00    +0.048 A 
ATOM      8  C   LIG    1       -5.241   0.280  -0.847  0.00  0.00    +0.003 A 
ATOM      9  C   LIG    1       -5.872   0.802  -1.983  0.00  0.00    +0.010 A 
ATOM     10  C   LIG    1       -7.160   0.382  -2.331  0.00  0.00    +0.001 A 
ATOM     11  C   LIG    1       -7.829  -0.562  -1.552  0.00  0.00    +0.001 A 
ATOM     12  C   LIG    1       -7.215  -1.091  -0.418  0.00  0.00    +0.014 A 
ATOM     13  O   LIG    1       -5.853  -2.079   1.847  0.00  0.00    -0.267 OA
ATOM     14  C   LIG    1       -3.900   0.653  -0.400  0.00  0.00    +0.044 A 
ATOM     15  S   LIG    1       -2.885   1.773  -1.164  0.00  0.00    -0.081 S 
ATOM     16  C   LIG    1       -1.626   1.529  -0.019  0.00  0.00    +0.079 A 
ENDROOT
BRANCH  16  17
ATOM     17  C   LIG    1       -0.383   2.264  -0.224  0.00  0.00    +0.251 C 
ATOM     18  N   LIG    1        0.752   1.591   0.172  0.00  0.00    -0.310 N 
ATOM     19  H   LIG    1        0.698   0.588   0.312  0.00  0.00    +0.149 HD
ATOM     20  O   LIG    1       -0.314   3.377  -0.739  0.00  0.00    -0.270 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.078   2.089  -0.137  0.00  0.00    +0.120 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.157   1.242   0.561  0.00  0.00    +0.103 C 
BRANCH  22  23
ATOM     23  N   LIG    1        2.924  -0.214   0.422  0.00  0.00    -0.298 NA
ATOM     24  C   LIG    1        3.802  -0.980   1.338  0.00  0.00    +0.100 C 
ATOM     25  C   LIG    1        5.294  -1.024   0.929  0.00  0.00    +0.099 C 
ATOM     26  N   LIG    1        5.478  -1.524  -0.444  0.00  0.00    -0.303 NA
ATOM     27  C   LIG    1        6.885  -1.491  -0.832  0.00  0.00    +0.105 C 
ATOM     28  C   LIG    1        4.649  -0.754  -1.388  0.00  0.00    +0.099 C 
ATOM     29  C   LIG    1        3.164  -0.703  -0.956  0.00  0.00    +0.100 C 
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  17
TORSDOF 4