REMARK  Name = BDB011119
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.305  -1.266  -0.421  0.00  0.00    +0.242 C 
ATOM      2  N   LIG    1        0.987  -1.411  -0.887  0.00  0.00    -0.250 N 
ATOM      3  C   LIG    1        2.208  -0.704  -0.416  0.00  0.00    +0.103 C 
ATOM      4  C   LIG    1        3.397  -1.454  -1.059  0.00  0.00    +0.063 C 
ATOM      5  C   LIG    1        2.718  -2.191  -2.164  0.00  0.00    -0.005 A 
ATOM      6  C   LIG    1        3.295  -2.897  -3.204  0.00  0.00    +0.008 A 
ATOM      7  C   LIG    1        2.443  -3.570  -4.074  0.00  0.00    +0.020 A 
ATOM      8  C   LIG    1        1.071  -3.509  -3.844  0.00  0.00    +0.113 A 
ATOM      9  N   LIG    1        0.500  -2.828  -2.825  0.00  0.00    -0.240 NA
ATOM     10  C   LIG    1        1.337  -2.178  -2.011  0.00  0.00    +0.131 A 
ATOM     11  O   LIG    1       -1.315  -1.680  -0.999  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   1  12
ATOM     12  C   LIG    1       -0.472  -0.601   0.973  0.00  0.00    +0.162 C 
BRANCH  12  14
ATOM     13  C   LIG    1       -2.034   1.248   0.514  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1       -1.815  -0.021   1.021  0.00  0.00    -0.302 N 
ATOM     15  H   LIG    1       -2.563  -0.684   0.847  0.00  0.00    +0.150 HD
ATOM     16  O   LIG    1       -1.117   2.000   0.181  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1       -3.528   1.616   0.354  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1       -3.966   1.196  -1.049  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1       -5.043   3.539   0.486  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1       -3.683   3.055   0.634  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1       -3.047   3.576   0.026  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH  12  14
BRANCH  12  22
ATOM     22  C   LIG    1       -0.225  -1.620   2.110  0.00  0.00    +0.012 C 
ATOM     23  C   LIG    1       -1.246  -2.763   2.149  0.00  0.00    +0.009 C 
ATOM     24  C   LIG    1       -0.188  -0.916   3.470  0.00  0.00    +0.009 C 
ENDBRANCH  12  22
ENDBRANCH   1  12
BRANCH   3  25
ATOM     25  C   LIG    1        2.190   0.782  -0.858  0.00  0.00    +0.128 C 
BRANCH  25  26
ATOM     26  N   LIG    1        3.348   1.531  -0.338  0.00  0.00    -0.193 NA
ATOM     27  H   LIG    1        3.803   2.174  -0.988  0.00  0.00    +0.148 HD
BRANCH  26  28
ATOM     28  S   LIG    1        3.335   2.115   1.237  0.00  0.00    +0.027 S 
ATOM     29  O   LIG    1        2.889   1.047   2.101  0.00  0.00    -0.158 OA
ATOM     30  O   LIG    1        4.618   2.755   1.420  0.00  0.00    -0.158 OA
ATOM     31  C   LIG    1        2.088   3.387   1.190  0.00  0.00    +0.214 C 
ENDBRANCH  26  28
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8