REMARK  Name = BDB012964
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.322   1.079   1.075  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.645   0.103   0.863  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -1.797   0.085   1.748  0.00  0.00    +0.117 C 
ATOM      4  C   LIG    1       -2.542  -1.180   1.403  0.00  0.00    +0.006 C 
ATOM      5  C   LIG    1       -4.059  -1.234   1.490  0.00  0.00    +0.011 C 
ATOM      6  C   LIG    1       -3.237  -1.941   2.521  0.00  0.00    +0.011 C 
ATOM      7  C   LIG    1       -1.752  -1.955   0.375  0.00  0.00    +0.098 C 
ATOM      8  C   LIG    1       -0.413  -1.212   0.274  0.00  0.00    +0.131 C 
ATOM      9  O   LIG    1        0.162   1.948   1.931  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  14
ATOM     10  C   LIG    1        3.600   1.100  -0.518  0.00  0.00    +0.066 A 
ATOM     11  N   LIG    1        2.824   0.822  -1.572  0.00  0.00    -0.178 NA
ATOM     12  N   LIG    1        1.579   0.845  -1.074  0.00  0.00    -0.272 N 
ATOM     13  H   LIG    1        0.806   0.733  -1.721  0.00  0.00    +0.189 HD
ATOM     14  C   LIG    1        1.520   1.026   0.278  0.00  0.00    +0.121 A 
ATOM     15  C   LIG    1        2.828   1.254   0.658  0.00  0.00    +0.057 A 
BRANCH  10  17
ATOM     16  C   LIG    1        5.588   2.619  -0.334  0.00  0.00    +0.014 C 
ATOM     17  C   LIG    1        5.089   1.215  -0.682  0.00  0.00    +0.033 C 
ATOM     18  C   LIG    1        5.829   0.162   0.145  0.00  0.00    +0.014 C 
ENDBRANCH  10  17
ENDBRANCH   1  14
BRANCH   7  19
ATOM     19  N   LIG    1       -2.469  -2.148  -0.878  0.00  0.00    -0.310 N 
ATOM     20  H   LIG    1       -2.738  -3.099  -1.096  0.00  0.00    +0.149 HD
ATOM     21  C   LIG    1       -2.924  -1.285  -1.832  0.00  0.00    +0.216 C 
ATOM     22  O   LIG    1       -3.517  -1.732  -2.809  0.00  0.00    -0.276 OA
BRANCH  21  23
ATOM     23  C   LIG    1       -2.707   0.174  -1.685  0.00  0.00    +0.075 C 
ATOM     24  C   LIG    1       -3.789   1.052  -1.100  0.00  0.00    +0.013 C 
ATOM     25  C   LIG    1       -3.478   1.142  -2.561  0.00  0.00    +0.013 C 
ENDBRANCH  21  23
ENDBRANCH   7  19
TORSDOF 4