REMARK  Name = BDB033577
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.228  -0.762  -2.047  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1       -0.001  -0.210  -1.603  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1       -0.826  -1.310  -1.467  0.00  0.00    +0.176 A 
ATOM      4  C   LIG    1       -2.147  -1.253  -1.044  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1       -2.630   0.026  -0.736  0.00  0.00    +0.141 A 
ATOM      6  C   LIG    1       -1.845   1.186  -0.881  0.00  0.00    +0.038 A 
ATOM      7  C   LIG    1       -2.422   2.539  -0.558  0.00  0.00    +0.046 C 
ATOM      8  C   LIG    1       -1.534   3.655  -1.088  0.00  0.00    +0.046 C 
ATOM      9  C   LIG    1       -0.090   3.329  -0.756  0.00  0.00    +0.229 C 
ATOM     10  O   LIG    1        0.345   2.140  -1.421  0.00  0.00    -0.491 OA
ATOM     11  O   LIG    1       -0.139  -2.432  -1.805  0.00  0.00    -0.353 OA
ATOM     12  C   LIG    1       -0.501   1.067  -1.289  0.00  0.00    +0.141 A 
ATOM     13  N   LIG    1        1.155  -2.090  -2.167  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  14
ATOM     14  N   LIG    1        2.361  -0.001  -2.309  0.00  0.00    -0.196 N 
ATOM     15  H   LIG    1        2.318   0.986  -2.058  0.00  0.00    +0.175 HD
BRANCH  14  16
ATOM     16  S   LIG    1        3.913  -0.614  -2.243  0.00  0.00    +0.077 S 
ATOM     17  O   LIG    1        4.809   0.522  -2.148  0.00  0.00    -0.150 OA
ATOM     18  O   LIG    1        4.076  -1.574  -3.317  0.00  0.00    -0.150 OA
BRANCH  16  20
ATOM     19  C   LIG    1        3.644  -0.838   0.504  0.00  0.00    +0.147 A 
ATOM     20  C   LIG    1        3.997  -1.480  -0.693  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1        4.418  -2.817  -0.700  0.00  0.00    +0.032 A 
ATOM     22  C   LIG    1        4.495  -3.526   0.496  0.00  0.00    +0.002 A 
ATOM     23  C   LIG    1        4.154  -2.899   1.692  0.00  0.00    +0.004 A 
ATOM     24  C   LIG    1        3.731  -1.565   1.697  0.00  0.00    +0.047 A 
BRANCH  19  26
ATOM     25  C   LIG    1        2.782   1.091   1.621  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1        3.226   0.463   0.425  0.00  0.00    -0.493 OA
ENDBRANCH  19  26
ENDBRANCH  16  20
ENDBRANCH  14  16
ENDBRANCH   1  14
BRANCH   5  27
ATOM     27  O   LIG    1       -3.946   0.143  -0.344  0.00  0.00    -0.438 OA
BRANCH  27  28
ATOM     28  C   LIG    1       -4.209  -0.116   0.999  0.00  0.00    +0.220 A 
ATOM     29  N   LIG    1       -3.191  -0.268   1.878  0.00  0.00    -0.221 NA
ATOM     30  C   LIG    1       -3.533  -0.505   3.163  0.00  0.00    +0.114 A 
ATOM     31  C   LIG    1       -4.842  -0.589   3.611  0.00  0.00    +0.020 A 
ATOM     32  C   LIG    1       -5.868  -0.419   2.687  0.00  0.00    +0.007 A 
ATOM     33  C   LIG    1       -5.549  -0.176   1.355  0.00  0.00    +0.067 A 
ENDBRANCH  27  28
ENDBRANCH   5  27
TORSDOF 6