REMARK  Name = BDB049865
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.501  -1.666  -0.340  0.00  0.00    +0.017 A 
ATOM      2  C   LIG    1       -3.204  -0.598   0.437  0.00  0.00    +0.255 A 
ATOM      3  O   LIG    1       -4.177  -0.900   1.128  0.00  0.00    -0.267 OA
ATOM      4  N   LIG    1       -2.717   0.706   0.332  0.00  0.00    -0.308 N 
ATOM      5  C   LIG    1       -1.552   1.019  -0.432  0.00  0.00    +0.052 A 
ATOM      6  C   LIG    1       -0.913  -0.006  -1.150  0.00  0.00    +0.001 A 
ATOM      7  C   LIG    1        0.232   0.263  -1.915  0.00  0.00    +0.034 A 
ATOM      8  C   LIG    1        0.755   1.552  -1.960  0.00  0.00    +0.049 A 
ATOM      9  C   LIG    1        0.136   2.575  -1.252  0.00  0.00    +0.026 A 
ATOM     10  C   LIG    1       -1.010   2.312  -0.495  0.00  0.00    +0.028 A 
ATOM     11  C   LIG    1       -1.435  -1.366  -1.094  0.00  0.00    +0.019 A 
ENDROOT
BRANCH   1  13
ATOM     12  C   LIG    1       -2.657  -3.776   1.020  0.00  0.00    +0.009 C 
ATOM     13  C   LIG    1       -3.065  -3.061  -0.260  0.00  0.00    +0.037 C 
ENDBRANCH   1  13
BRANCH   4  14
ATOM     14  C   LIG    1       -3.417   1.738   1.096  0.00  0.00    +0.122 C 
ATOM     15  C   LIG    1       -2.820   1.931   2.483  0.00  0.00    +0.027 C 
ENDBRANCH   4  14
BRANCH   8  16
ATOM     16  N   LIG    1        1.951   1.792  -2.690  0.00  0.00    -0.216 N 
ATOM     17  H   LIG    1        2.141   1.221  -3.512  0.00  0.00    +0.174 HD
BRANCH  16  18
ATOM     18  S   LIG    1        3.361   2.205  -1.857  0.00  0.00    +0.072 S 
ATOM     19  O   LIG    1        3.146   3.429  -1.117  0.00  0.00    -0.150 OA
ATOM     20  O   LIG    1        4.443   2.080  -2.811  0.00  0.00    -0.150 OA
BRANCH  18  21
ATOM     21  C   LIG    1        3.532   0.875  -0.683  0.00  0.00    +0.109 A 
ATOM     22  C   LIG    1        4.181  -0.303  -1.068  0.00  0.00    +0.030 A 
ATOM     23  C   LIG    1        4.319  -1.344  -0.146  0.00  0.00    +0.021 A 
ATOM     24  C   LIG    1        3.820  -1.204   1.156  0.00  0.00    +0.052 A 
ATOM     25  C   LIG    1        3.187  -0.013   1.536  0.00  0.00    +0.021 A 
ATOM     26  C   LIG    1        3.049   1.032   0.620  0.00  0.00    +0.030 A 
BRANCH  24  27
ATOM     27  C   LIG    1        3.959  -2.277   2.097  0.00  0.00    +0.099 C 
ATOM     28  N   LIG    1        4.069  -3.150   2.853  0.00  0.00    -0.191 NA
ENDBRANCH  24  27
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   8  16
TORSDOF 6