REMARK  Name = BDB012388
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.128  -1.034  -0.455  0.00  0.00    +0.220 A 
ATOM      2  N   LIG    1        1.011  -1.538   0.504  0.00  0.00    -0.182 N 
ATOM      3  N   LIG    1        0.507  -2.663   1.103  0.00  0.00    -0.170 NA
ATOM      4  C   LIG    1       -0.685  -2.838   0.538  0.00  0.00    +0.138 A 
ATOM      5  C   LIG    1       -0.974  -1.866  -0.426  0.00  0.00    +0.088 A 
ENDROOT
BRANCH   2   6
ATOM      6  C   LIG    1        2.292  -1.015   0.891  0.00  0.00    +0.158 A 
ATOM      7  N   LIG    1        2.758   0.118   0.300  0.00  0.00    -0.236 NA
ATOM      8  C   LIG    1        3.964   0.587   0.683  0.00  0.00    +0.114 A 
ATOM      9  C   LIG    1        4.748  -0.017   1.643  0.00  0.00    +0.035 A 
ATOM     10  C   LIG    1        4.263  -1.176   2.246  0.00  0.00    +0.064 A 
ATOM     11  C   LIG    1        3.019  -1.688   1.871  0.00  0.00    +0.063 A 
BRANCH  10  12
ATOM     12  C   LIG    1        5.104  -1.826   3.277  0.00  0.00    +0.337 C 
ATOM     13  O   LIG    1        6.193  -1.434   3.653  0.00  0.00    -0.245 OA
BRANCH  12  14
ATOM     14  O   LIG    1        4.542  -2.933   3.788  0.00  0.00    -0.477 OA
ATOM     15  H   LIG    1        5.193  -3.256   4.445  0.00  0.00    +0.295 HD
ENDBRANCH  12  14
ENDBRANCH  10  12
ENDBRANCH   2   6
BRANCH   1  16
ATOM     16  O   LIG    1        0.427   0.055  -1.177  0.00  0.00    -0.471 OA
BRANCH  16  17
ATOM     17  C   LIG    1       -0.575   0.550  -2.072  0.00  0.00    +0.270 C 
BRANCH  17  19
ATOM     18  C   LIG    1       -2.986   1.310  -1.743  0.00  0.00    +0.127 A 
ATOM     19  C   LIG    1       -1.633   1.371  -1.361  0.00  0.00    +0.031 A 
ATOM     20  C   LIG    1       -1.246   2.249  -0.332  0.00  0.00    +0.011 A 
ATOM     21  C   LIG    1       -2.188   3.036   0.327  0.00  0.00    +0.015 A 
ATOM     22  C   LIG    1       -3.526   2.957  -0.047  0.00  0.00    +0.017 A 
ATOM     23  I   LIG    1       -4.939   4.127   0.936  0.00  0.00    -0.044 I 
ATOM     24  C   LIG    1       -3.929   2.102  -1.076  0.00  0.00    +0.060 A 
BRANCH  18  26
ATOM     25  C   LIG    1       -4.630   0.402  -3.220  0.00  0.00    +0.277 C 
ATOM     26  O   LIG    1       -3.282   0.449  -2.767  0.00  0.00    -0.495 OA
ENDBRANCH  18  26
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH   1  16
TORSDOF 7