REMARK  Name = BDB046018
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.225  -0.961   0.264  0.00  0.00    +0.220 C 
ATOM      2  N   LIG    1        1.281  -0.447  -0.601  0.00  0.00    -0.293 N 
ATOM      3  C   LIG    1       -0.112  -0.880  -0.519  0.00  0.00    +0.143 C 
ATOM      4  C   LIG    1       -0.791  -0.063  -1.571  0.00  0.00    -0.024 A 
ATOM      5  C   LIG    1        0.135   0.765  -2.219  0.00  0.00    -0.025 A 
ATOM      6  C   LIG    1       -0.253   1.621  -3.238  0.00  0.00    +0.007 A 
ATOM      7  C   LIG    1       -1.602   1.647  -3.602  0.00  0.00    +0.029 A 
ATOM      8  C   LIG    1       -2.531   0.825  -2.936  0.00  0.00    +0.109 A 
ATOM      9  C   LIG    1       -2.129  -0.054  -1.923  0.00  0.00    +0.034 A 
ATOM     10  C   LIG    1        1.500   0.551  -1.648  0.00  0.00    +0.143 C 
ATOM     11  O   LIG    1        1.913  -1.778   1.129  0.00  0.00    -0.275 OA
ENDROOT
BRANCH   8  12
ATOM     12  S   LIG    1       -4.236   0.858  -3.439  0.00  0.00    +0.074 S 
ATOM     13  O   LIG    1       -4.913  -0.310  -2.920  0.00  0.00    -0.150 OA
ATOM     14  O   LIG    1       -4.249   1.139  -4.862  0.00  0.00    -0.150 OA
BRANCH  12  15
ATOM     15  N   LIG    1       -4.841   2.233  -2.717  0.00  0.00    -0.197 N 
ATOM     16  H   LIG    1       -5.184   2.925  -3.375  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  C   LIG    1       -4.970   2.423  -1.356  0.00  0.00    +0.180 A 
ATOM     18  N   LIG    1       -4.463   1.621  -0.425  0.00  0.00    -0.135 NA
ATOM     19  N   LIG    1       -4.854   2.216   0.722  0.00  0.00    -0.178 N 
ATOM     20  N   LIG    1       -5.536   3.380   0.601  0.00  0.00    -0.158 NA
ATOM     21  C   LIG    1       -5.618   3.502  -0.726  0.00  0.00    +0.181 A 
BRANCH  19  22
ATOM     22  C   LIG    1       -4.510   1.689   2.069  0.00  0.00    +0.128 C 
ATOM     23  C   LIG    1       -3.775   0.327   2.085  0.00  0.00    +0.028 C 
ATOM     24  C   LIG    1       -5.150  -0.363   2.186  0.00  0.00    +0.004 C 
ATOM     25  C   LIG    1       -5.711   0.967   2.730  0.00  0.00    +0.028 C 
ENDBRANCH  19  22
ENDBRANCH  15  17
ENDBRANCH  12  15
ENDBRANCH   8  12
BRANCH   1  26
ATOM     26  C   LIG    1        3.644  -0.429   0.091  0.00  0.00    +0.131 C 
BRANCH  26  29
ATOM     27  C   LIG    1        6.494  -2.787   1.056  0.00  0.00    +0.120 A 
ATOM     28  C   LIG    1        5.520  -2.113   0.312  0.00  0.00    +0.049 A 
ATOM     29  C   LIG    1        4.691  -1.149   0.907  0.00  0.00    -0.035 A 
ATOM     30  C   LIG    1        4.846  -0.875   2.271  0.00  0.00    +0.004 A 
ATOM     31  C   LIG    1        5.816  -1.545   3.017  0.00  0.00    +0.004 A 
ATOM     32  C   LIG    1        6.640  -2.497   2.412  0.00  0.00    +0.045 A 
BRANCH  27  34
ATOM     33  C   LIG    1        8.194  -4.447   1.066  0.00  0.00    +0.277 C 
ATOM     34  O   LIG    1        7.231  -3.692   0.342  0.00  0.00    -0.495 OA
ENDBRANCH  27  34
ENDBRANCH  26  29
ENDBRANCH   1  26
TORSDOF 7