REMARK  Name = BDB058900
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.082  -1.439  -1.295  0.00  0.00    +0.259 C 
ATOM      2  N   LIG    1       -0.832  -1.102  -0.180  0.00  0.00    -0.228 N 
ATOM      3  H   LIG    1       -0.453  -0.405   0.465  0.00  0.00    +0.171 HD
ATOM      4  O   LIG    1       -0.602  -1.800  -2.348  0.00  0.00    -0.269 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        4.170  -1.010  -1.031  0.00  0.00    +0.121 A 
ATOM      6  C   LIG    1        3.433  -1.222   0.134  0.00  0.00    +0.046 A 
ATOM      7  C   LIG    1        2.045  -1.358   0.070  0.00  0.00    +0.016 A 
ATOM      8  C   LIG    1        1.394  -1.294  -1.171  0.00  0.00    +0.038 A 
ATOM      9  C   LIG    1        2.146  -1.118  -2.342  0.00  0.00    +0.016 A 
ATOM     10  C   LIG    1        3.534  -0.977  -2.272  0.00  0.00    +0.046 A 
BRANCH   5  11
ATOM     11  O   LIG    1        5.527  -0.919  -0.903  0.00  0.00    -0.492 OA
BRANCH  11  12
ATOM     12  C   LIG    1        6.042   0.318  -1.409  0.00  0.00    +0.229 C 
BRANCH  12  13
ATOM     13  C   LIG    1        7.500   0.462  -0.971  0.00  0.00    +0.041 C 
BRANCH  13  15
ATOM     14  C   LIG    1        9.098   0.694   0.969  0.00  0.00    +0.004 C 
ATOM     15  C   LIG    1        7.642   0.552   0.552  0.00  0.00    -0.000 C 
ENDBRANCH  13  15
ENDBRANCH  12  13
ENDBRANCH  11  12
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   2  16
ATOM     16  N   LIG    1       -2.348  -0.927  -0.453  0.00  0.00    -0.108 NA
ATOM     17  H   LIG    1       -2.570  -1.305  -1.390  0.00  0.00    +0.172 HD
BRANCH  16  18
ATOM     18  S   LIG    1       -2.858   0.710  -0.408  0.00  0.00    +0.074 S 
ATOM     19  O   LIG    1       -1.906   1.425   0.420  0.00  0.00    -0.152 OA
ATOM     20  O   LIG    1       -3.142   1.111  -1.769  0.00  0.00    -0.152 OA
BRANCH  18  21
ATOM     21  C   LIG    1       -4.387   0.566   0.474  0.00  0.00    +0.107 A 
ATOM     22  C   LIG    1       -5.574   0.364  -0.237  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1       -6.796   0.268   0.447  0.00  0.00    -0.016 A 
ATOM     24  C   LIG    1       -6.815   0.387   1.858  0.00  0.00    -0.018 A 
ATOM     25  C   LIG    1       -8.040   0.290   2.538  0.00  0.00    +0.008 A 
ATOM     26  C   LIG    1       -9.229   0.079   1.839  0.00  0.00    +0.001 A 
ATOM     27  C   LIG    1       -9.210  -0.038   0.452  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1       -5.611   0.603   2.550  0.00  0.00    +0.010 A 
ATOM     29  C   LIG    1       -8.002   0.056  -0.240  0.00  0.00    +0.008 A 
ATOM     30  C   LIG    1       -4.399   0.697   1.863  0.00  0.00    +0.029 A 
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   2  16
TORSDOF 8