REMARK  Name = BDB059180
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.098   1.445   0.520  0.00  0.00    +0.191 A 
ATOM      2  N   LIG    1       -2.834   0.394   0.139  0.00  0.00    -0.206 NA
ATOM      3  C   LIG    1       -2.209  -0.735  -0.254  0.00  0.00    +0.144 A 
ATOM      4  C   LIG    1       -0.818  -0.797  -0.291  0.00  0.00    +0.118 A 
ATOM      5  C   LIG    1       -0.130   0.336   0.127  0.00  0.00    +0.095 A 
ATOM      6  N   LIG    1       -0.764   1.460   0.531  0.00  0.00    -0.220 NA
ENDROOT
BRANCH   3   7
ATOM      7  N   LIG    1       -3.016  -1.812  -0.654  0.00  0.00    -0.312 N 
ATOM      8  C   LIG    1       -2.858  -3.066   0.122  0.00  0.00    +0.121 C 
ATOM      9  C   LIG    1       -4.214  -3.676   0.548  0.00  0.00    +0.100 C 
ATOM     10  N   LIG    1       -5.184  -3.857  -0.544  0.00  0.00    -0.313 NA
ATOM     11  H   LIG    1       -4.936  -4.688  -1.080  0.00  0.00    +0.122 HD
ATOM     12  C   LIG    1       -5.177  -2.702  -1.466  0.00  0.00    +0.100 C 
ATOM     13  C   LIG    1       -4.420  -1.455  -0.958  0.00  0.00    +0.121 C 
ENDBRANCH   3   7
BRANCH   5  14
ATOM     14  C   LIG    1        1.343   0.458   0.160  0.00  0.00    +0.009 A 
ATOM     15  C   LIG    1        2.143  -0.447   0.884  0.00  0.00    +0.059 A 
ATOM     16  C   LIG    1        3.535  -0.322   0.908  0.00  0.00    +0.166 A 
ATOM     17  C   LIG    1        4.133   0.738   0.207  0.00  0.00    +0.204 A 
ATOM     18  C   LIG    1        3.360   1.679  -0.490  0.00  0.00    +0.166 A 
ATOM     19  C   LIG    1        1.972   1.523  -0.514  0.00  0.00    +0.059 A 
BRANCH  16  20
ATOM     20  O   LIG    1        4.385  -1.160   1.582  0.00  0.00    -0.491 OA
ATOM     21  C   LIG    1        3.832  -2.333   2.162  0.00  0.00    +0.277 C 
ENDBRANCH  16  20
BRANCH  17  22
ATOM     22  O   LIG    1        5.500   0.902   0.269  0.00  0.00    -0.488 OA
ATOM     23  C   LIG    1        6.120   0.198  -0.806  0.00  0.00    +0.277 C 
ENDBRANCH  17  22
BRANCH  18  24
ATOM     24  O   LIG    1        4.046   2.686  -1.119  0.00  0.00    -0.491 OA
ATOM     25  C   LIG    1        3.286   3.761  -1.653  0.00  0.00    +0.277 C 
ENDBRANCH  18  24
ENDBRANCH   5  14
BRANCH   4  26
ATOM     26  C   LIG    1       -0.125  -1.939  -0.797  0.00  0.00    +0.105 C 
ATOM     27  N   LIG    1        0.459  -2.874  -1.161  0.00  0.00    -0.191 NA
ENDBRANCH   4  26
BRANCH   1  28
ATOM     28  S   LIG    1       -2.987   2.893   1.017  0.00  0.00    -0.073 S 
BRANCH  28  29
ATOM     29  C   LIG    1       -1.623   3.875   1.707  0.00  0.00    +0.165 C 
BRANCH  29  31
ATOM     30  C   LIG    1       -2.508   6.191   2.701  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1       -2.113   5.149   2.253  0.00  0.00    -0.094 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH   1  28
TORSDOF 9