REMARK  Name = BDB004112
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.776  -0.857   2.246  0.00  0.00    -0.046 A 
ATOM      2  C   LIG    1        0.872   0.541   2.246  0.00  0.00    +0.021 A 
ATOM      3  C   LIG    1       -0.092   1.280   1.575  0.00  0.00    +0.041 A 
ATOM      4  S   LIG    1       -0.153   3.038   1.408  0.00  0.00    -0.027 S 
ATOM      5  C   LIG    1       -1.623   2.937   0.432  0.00  0.00    +0.292 A 
ATOM      6  N   LIG    1       -2.022   1.611   0.295  0.00  0.00    -0.290 N 
ATOM      7  O   LIG    1       -2.184   3.922  -0.023  0.00  0.00    -0.259 OA
ATOM      8  C   LIG    1       -1.157   0.672   0.910  0.00  0.00    +0.060 A 
ATOM      9  C   LIG    1       -1.258  -0.713   0.897  0.00  0.00    +0.027 A 
ATOM     10  C   LIG    1       -0.290  -1.473   1.566  0.00  0.00    +0.006 A 
ENDROOT
BRANCH   6  11
ATOM     11  C   LIG    1       -3.227   1.281  -0.467  0.00  0.00    +0.177 C 
ATOM     12  C   LIG    1       -2.913   0.526  -1.774  0.00  0.00    +0.242 C 
ATOM     13  O   LIG    1       -1.797   0.119  -2.091  0.00  0.00    -0.273 OA
ATOM     14  N   LIG    1       -3.948   0.418  -2.671  0.00  0.00    -0.255 N 
ATOM     15  H   LIG    1       -3.546   0.237  -3.587  0.00  0.00    +0.158 HD
ATOM     16  C   LIG    1       -4.897  -0.554  -2.536  0.00  0.00    +0.219 C 
ATOM     17  O   LIG    1       -5.134  -1.294  -3.491  0.00  0.00    -0.275 OA
ATOM     18  C   LIG    1       -5.570  -0.774  -1.203  0.00  0.00    +0.096 C 
ATOM     19  C   LIG    1       -5.640   0.443  -0.296  0.00  0.00    +0.012 C 
ATOM     20  C   LIG    1       -4.319   0.684   0.426  0.00  0.00    +0.035 C 
ENDBRANCH   6  11
BRANCH   1  21
ATOM     21  C   LIG    1        1.838  -1.693   2.922  0.00  0.00    +0.046 C 
BRANCH  21  22
ATOM     22  C   LIG    1        2.887  -2.210   1.942  0.00  0.00    +0.125 C 
BRANCH  22  23
ATOM     23  C   LIG    1        3.712  -1.076   1.385  0.00  0.00    +0.308 C 
ATOM     24  O   LIG    1        4.316  -0.273   2.080  0.00  0.00    -0.251 OA
BRANCH  23  25
ATOM     25  O   LIG    1        3.665  -1.089   0.028  0.00  0.00    -0.459 OA
BRANCH  25  27
ATOM     26  C   LIG    1        3.693   1.323  -0.458  0.00  0.00    +0.055 C 
ATOM     27  C   LIG    1        4.312  -0.049  -0.750  0.00  0.00    +0.105 C 
ATOM     28  C   LIG    1        4.021  -0.417  -2.213  0.00  0.00    +0.055 C 
ATOM     29  C   LIG    1        5.829  -0.052  -0.535  0.00  0.00    +0.055 C 
ENDBRANCH  25  27
ENDBRANCH  23  25
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH   1  21
TORSDOF 6