REMARK  Name = BDB003950
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.120   0.261   1.508  0.00  0.00    -0.314 N 
ATOM      2  C   LIG    1       -0.204   0.459   0.089  0.00  0.00    +0.122 C 
ATOM      3  C   LIG    1       -1.743   0.691   0.053  0.00  0.00    +0.064 C 
ATOM      4  C   LIG    1       -2.066   1.654  -1.087  0.00  0.00    +0.227 C 
ATOM      5  O   LIG    1       -1.220   2.024  -1.902  0.00  0.00    -0.275 OA
ATOM      6  N   LIG    1       -3.353   2.093  -1.251  0.00  0.00    -0.256 N 
ATOM      7  H   LIG    1       -3.328   2.655  -2.098  0.00  0.00    +0.157 HD
ATOM      8  C   LIG    1       -4.389   1.206  -1.395  0.00  0.00    +0.219 C 
ATOM      9  O   LIG    1       -4.964   1.070  -2.470  0.00  0.00    -0.275 OA
ATOM     10  C   LIG    1       -4.798   0.460  -0.155  0.00  0.00    +0.096 C 
ATOM     11  C   LIG    1       -3.932  -0.743   0.177  0.00  0.00    +0.010 C 
ATOM     12  C   LIG    1       -2.451  -0.659  -0.190  0.00  0.00    +0.018 C 
ATOM     13  C   LIG    1       -1.971   1.307   1.441  0.00  0.00    +0.036 C 
ATOM     14  C   LIG    1       -1.052   0.491   2.344  0.00  0.00    +0.107 C 
ENDROOT
BRANCH   1  19
ATOM     15  C   LIG    1        4.142  -0.977  -0.168  0.00  0.00    +0.099 A 
ATOM     16  S   LIG    1        4.456  -2.279   0.895  0.00  0.00    -0.062 S 
ATOM     17  C   LIG    1        3.006  -2.027   1.750  0.00  0.00    +0.114 A 
ATOM     18  C   LIG    1        2.243  -0.989   1.238  0.00  0.00    +0.048 A 
ATOM     19  C   LIG    1        1.011  -0.729   1.891  0.00  0.00    +0.133 A 
ATOM     20  N   LIG    1        0.715  -1.478   2.985  0.00  0.00    -0.220 NA
ATOM     21  C   LIG    1        1.554  -2.450   3.372  0.00  0.00    +0.224 A 
ATOM     22  N   LIG    1        2.707  -2.800   2.805  0.00  0.00    -0.228 NA
ATOM     23  C   LIG    1        2.934  -0.374   0.135  0.00  0.00    +0.036 A 
BRANCH  15  24
ATOM     24  C   LIG    1        5.104  -0.653  -1.204  0.00  0.00    +0.346 C 
ATOM     25  O   LIG    1        6.166  -1.225  -1.419  0.00  0.00    -0.244 OA
BRANCH  24  27
ATOM     26  C   LIG    1        5.527   0.813  -2.984  0.00  0.00    +0.280 C 
ATOM     27  O   LIG    1        4.650   0.411  -1.932  0.00  0.00    -0.464 OA
ENDBRANCH  24  27
ENDBRANCH  15  24
ENDBRANCH   1  19
TORSDOF 3