REMARK  Name = BDB052575
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.616  -1.466  -0.830  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1       -1.091  -0.229  -0.991  0.00  0.00    -0.215 NA
ATOM      3  C   LIG    1       -0.197   0.779  -0.957  0.00  0.00    +0.117 A 
ATOM      4  C   LIG    1        1.158   0.553  -0.786  0.00  0.00    +0.130 A 
ATOM      5  C   LIG    1        1.567  -0.770  -0.648  0.00  0.00    +0.139 A 
ATOM      6  N   LIG    1        0.673  -1.778  -0.652  0.00  0.00    -0.206 NA
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1        2.122   1.653  -0.706  0.00  0.00    +0.343 C 
ATOM      8  O   LIG    1        2.082   2.607   0.045  0.00  0.00    -0.245 OA
BRANCH   7   9
ATOM      9  O   LIG    1        3.110   1.502  -1.613  0.00  0.00    -0.477 OA
ATOM     10  H   LIG    1        3.666   2.301  -1.484  0.00  0.00    +0.295 HD
ENDBRANCH   7   9
ENDBRANCH   4   7
BRANCH   5  11
ATOM     11  N   LIG    1        2.917  -1.081  -0.408  0.00  0.00    -0.324 N 
ATOM     12  H   LIG    1        3.511  -0.552  -1.050  0.00  0.00    +0.148 HD
BRANCH  11  13
ATOM     13  C   LIG    1        3.252  -2.501  -0.429  0.00  0.00    +0.138 C 
BRANCH  13  14
ATOM     14  C   LIG    1        4.748  -2.651  -0.270  0.00  0.00    -0.030 A 
ATOM     15  C   LIG    1        5.546  -3.063  -1.347  0.00  0.00    +0.005 A 
ATOM     16  C   LIG    1        6.928  -3.189  -1.194  0.00  0.00    +0.000 A 
ATOM     17  C   LIG    1        7.526  -2.901   0.032  0.00  0.00    +0.000 A 
ATOM     18  C   LIG    1        6.743  -2.484   1.107  0.00  0.00    +0.000 A 
ATOM     19  C   LIG    1        5.362  -2.357   0.957  0.00  0.00    +0.005 A 
ENDBRANCH  13  14
ENDBRANCH  11  13
ENDBRANCH   5  11
BRANCH   1  20
ATOM     20  S   LIG    1       -1.795  -2.784  -0.812  0.00  0.00    -0.086 S 
BRANCH  20  21
ATOM     21  C   LIG    1       -1.792  -3.127   0.977  0.00  0.00    +0.077 C 
BRANCH  21  22
ATOM     22  C   LIG    1       -2.320  -1.989   1.858  0.00  0.00    +0.011 C 
BRANCH  22  24
ATOM     23  C   LIG    1       -4.253  -0.522   2.536  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1       -3.766  -1.584   1.561  0.00  0.00    -0.003 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   1  20
BRANCH   3  25
ATOM     25  S   LIG    1       -0.884   2.409  -1.237  0.00  0.00    -0.100 S 
BRANCH  25  26
ATOM     26  C   LIG    1       -2.599   2.139  -0.680  0.00  0.00    +0.111 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -3.377   3.432  -0.657  0.00  0.00    -0.037 A 
ATOM     28  C   LIG    1       -4.124   3.833  -1.775  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -4.838   5.033  -1.756  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -4.808   5.845  -0.624  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -4.063   5.461   0.489  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -3.349   4.262   0.473  0.00  0.00    +0.004 A 
ENDBRANCH  26  27
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 12