REMARK  Name = BDB033614
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.530  -1.243   0.814  0.00  0.00    +0.192 A 
ATOM      2  C   LIG    1        0.667  -0.657   0.333  0.00  0.00    +0.106 A 
ATOM      3  C   LIG    1        1.032  -1.465  -0.725  0.00  0.00    +0.176 A 
ATOM      4  C   LIG    1        2.168  -1.275  -1.501  0.00  0.00    +0.096 A 
ATOM      5  C   LIG    1        2.986  -0.194  -1.136  0.00  0.00    +0.141 A 
ATOM      6  C   LIG    1        2.654   0.690  -0.090  0.00  0.00    +0.037 A 
ATOM      7  C   LIG    1        3.547   1.851   0.281  0.00  0.00    +0.043 C 
ATOM      8  C   LIG    1        2.879   3.212   0.074  0.00  0.00    +0.008 C 
ATOM      9  C   LIG    1        1.827   3.548   1.132  0.00  0.00    +0.041 C 
ATOM     10  C   LIG    1        0.670   2.557   1.168  0.00  0.00    +0.229 C 
ATOM     11  O   LIG    1        1.102   1.286   1.670  0.00  0.00    -0.491 OA
ATOM     12  O   LIG    1        0.107  -2.449  -0.877  0.00  0.00    -0.353 OA
ATOM     13  C   LIG    1        1.470   0.456   0.639  0.00  0.00    +0.141 A 
ATOM     14  N   LIG    1       -0.879  -2.307   0.085  0.00  0.00    -0.060 NA
ENDROOT
BRANCH   1  15
ATOM     15  N   LIG    1       -1.247  -0.752   1.895  0.00  0.00    -0.196 N 
ATOM     16  H   LIG    1       -0.945   0.125   2.315  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1       -2.838  -1.145   2.224  0.00  0.00    +0.081 S 
ATOM     18  O   LIG    1       -3.291  -0.179   3.209  0.00  0.00    -0.150 OA
ATOM     19  O   LIG    1       -2.875  -2.561   2.524  0.00  0.00    -0.150 OA
BRANCH  17  21
ATOM     20  C   LIG    1       -4.569  -1.708   0.134  0.00  0.00    +0.150 A 
ATOM     21  C   LIG    1       -3.703  -0.783   0.721  0.00  0.00    +0.191 A 
ATOM     22  C   LIG    1       -3.517   0.467   0.109  0.00  0.00    +0.150 A 
ATOM     23  C   LIG    1       -4.136   0.757  -1.112  0.00  0.00    +0.048 A 
ATOM     24  C   LIG    1       -4.992  -0.173  -1.697  0.00  0.00    +0.007 A 
ATOM     25  C   LIG    1       -5.223  -1.393  -1.065  0.00  0.00    +0.048 A 
BRANCH  20  27
ATOM     26  C   LIG    1       -4.320  -4.004   0.094  0.00  0.00    +0.277 C 
ATOM     27  O   LIG    1       -4.905  -2.879   0.754  0.00  0.00    -0.493 OA
ENDBRANCH  20  27
BRANCH  22  28
ATOM     28  O   LIG    1       -2.686   1.411   0.659  0.00  0.00    -0.493 OA
ATOM     29  C   LIG    1       -3.449   2.492   1.206  0.00  0.00    +0.277 C 
ENDBRANCH  22  28
ENDBRANCH  17  21
ENDBRANCH  15  17
ENDBRANCH   1  15
BRANCH   5  30
ATOM     30  O   LIG    1        4.116   0.036  -1.890  0.00  0.00    -0.432 OA
BRANCH  30  31
ATOM     31  C   LIG    1        5.213  -0.720  -1.743  0.00  0.00    +0.262 A 
ATOM     32  S   LIG    1        5.527  -1.808  -0.442  0.00  0.00    -0.037 S 
ATOM     33  C   LIG    1        7.045  -2.191  -1.134  0.00  0.00    +0.070 A 
ATOM     34  C   LIG    1        7.221  -1.465  -2.290  0.00  0.00    +0.122 A 
ATOM     35  N   LIG    1        6.180  -0.625  -2.631  0.00  0.00    -0.214 NA
ENDBRANCH  30  31
ENDBRANCH   5  30
TORSDOF 7