REMARK  Name = BDB001619
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.772   1.313  -0.435  0.00  0.00    +0.249 A 
ATOM      2  O   LIG    1        0.151   0.937  -1.375  0.00  0.00    -0.411 OA
ATOM      3  C   LIG    1        1.242   1.683  -1.020  0.00  0.00    +0.278 A 
ATOM      4  N   LIG    1        1.005   2.454   0.022  0.00  0.00    -0.101 NA
ATOM      5  N   LIG    1       -0.296   2.209   0.407  0.00  0.00    -0.106 NA
ENDROOT
BRANCH   1   8
ATOM      6  C   LIG    1       -4.343   0.471   0.403  0.00  0.00    +0.124 A 
ATOM      7  C   LIG    1       -3.069   1.047   0.436  0.00  0.00    +0.059 A 
ATOM      8  C   LIG    1       -2.088   0.694  -0.500  0.00  0.00    +0.045 A 
ATOM      9  C   LIG    1       -2.414  -0.254  -1.478  0.00  0.00    +0.059 A 
ATOM     10  C   LIG    1       -3.685  -0.838  -1.523  0.00  0.00    +0.124 A 
ATOM     11  C   LIG    1       -4.649  -0.473  -0.581  0.00  0.00    +0.091 A 
BRANCH   6  13
ATOM     12  C   LIG    1       -6.502   0.369   1.406  0.00  0.00    +0.277 C 
ATOM     13  O   LIG    1       -5.189   0.916   1.382  0.00  0.00    -0.495 OA
ENDBRANCH   6  13
BRANCH  10  14
ATOM     14  O   LIG    1       -3.852  -1.745  -2.535  0.00  0.00    -0.495 OA
ATOM     15  C   LIG    1       -5.120  -2.380  -2.636  0.00  0.00    +0.277 C 
ENDBRANCH  10  14
ENDBRANCH   1   8
BRANCH   3  16
ATOM     16  S   LIG    1        2.744   1.613  -1.887  0.00  0.00    -0.061 S 
BRANCH  16  17
ATOM     17  C   LIG    1        3.904   2.174  -0.612  0.00  0.00    +0.114 C 
BRANCH  17  18
ATOM     18  C   LIG    1        4.237   1.092   0.390  0.00  0.00    -0.036 A 
ATOM     19  C   LIG    1        5.138   0.066   0.062  0.00  0.00    +0.019 A 
ATOM     20  C   LIG    1        5.423  -0.945   0.991  0.00  0.00    +0.059 A 
ATOM     21  C   LIG    1        4.792  -0.956   2.237  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1        3.898   0.059   2.568  0.00  0.00    +0.001 A 
ATOM     23  C   LIG    1        3.626   1.079   1.653  0.00  0.00    +0.004 A 
BRANCH  20  24
ATOM     24  C   LIG    1        6.367  -2.038   0.669  0.00  0.00    +0.337 C 
ATOM     25  O   LIG    1        6.167  -3.203   0.961  0.00  0.00    -0.245 OA
BRANCH  24  26
ATOM     26  O   LIG    1        7.490  -1.598   0.062  0.00  0.00    -0.477 OA
ATOM     27  H   LIG    1        7.589  -0.628   0.053  0.00  0.00    +0.295 HD
ENDBRANCH  24  26
ENDBRANCH  20  24
ENDBRANCH  17  18
ENDBRANCH  16  17
ENDBRANCH   3  16
TORSDOF 8