REMARK  Name = BDB013954
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.256  -0.692   0.979  0.00  0.00    +0.160 C 
ATOM      2  C   LIG    1        0.788   0.297  -0.091  0.00  0.00    +0.240 C 
ATOM      3  O   LIG    1        1.517   1.251  -0.397  0.00  0.00    -0.273 OA
ATOM      4  N   LIG    1       -0.479   0.126  -0.652  0.00  0.00    -0.265 N 
ATOM      5  C   LIG    1       -1.366  -0.989  -0.412  0.00  0.00    +0.040 A 
ATOM      6  C   LIG    1       -1.513  -1.668   0.817  0.00  0.00    -0.026 A 
ATOM      7  C   LIG    1       -2.445  -2.738   0.905  0.00  0.00    +0.005 A 
ATOM      8  C   LIG    1       -3.214  -3.148  -0.178  0.00  0.00    +0.000 A 
ATOM      9  C   LIG    1       -3.075  -2.491  -1.383  0.00  0.00    +0.002 A 
ATOM     10  C   LIG    1       -0.845  -1.365   2.139  0.00  0.00    +0.039 C 
ATOM     11  C   LIG    1       -2.169  -1.432  -1.492  0.00  0.00    +0.024 A 
ATOM     12  C   LIG    1        0.361  -0.452   2.179  0.00  0.00    +0.036 C 
ENDROOT
BRANCH   1  14
ATOM     13  C   LIG    1        3.694  -1.061   0.723  0.00  0.00    +0.230 C 
ATOM     14  N   LIG    1        2.644  -0.393   1.320  0.00  0.00    -0.303 N 
ATOM     15  H   LIG    1        2.869   0.560   1.593  0.00  0.00    +0.149 HD
ATOM     16  O   LIG    1        3.555  -2.103   0.089  0.00  0.00    -0.274 OA
BRANCH  13  17
ATOM     17  C   LIG    1        5.050  -0.327   0.867  0.00  0.00    +0.137 C 
ATOM     18  C   LIG    1        6.231  -1.244   0.559  0.00  0.00    +0.034 C 
BRANCH  17  20
ATOM     19  C   LIG    1        5.277  -0.518   3.313  0.00  0.00    +0.101 C 
ATOM     20  N   LIG    1        5.156   0.381   2.170  0.00  0.00    -0.309 NA
ATOM     21  H   LIG    1        5.985   0.976   2.141  0.00  0.00    +0.122 HD
ENDBRANCH  17  20
ENDBRANCH  13  17
ENDBRANCH   1  14
BRANCH   4  22
ATOM     22  C   LIG    1       -0.873   1.140  -1.657  0.00  0.00    +0.152 C 
BRANCH  22  23
ATOM     23  C   LIG    1       -2.183   1.839  -1.333  0.00  0.00    +0.013 A 
ATOM     24  C   LIG    1       -3.200   1.987  -2.296  0.00  0.00    +0.125 A 
ATOM     25  C   LIG    1       -4.384   2.648  -1.950  0.00  0.00    +0.047 A 
ATOM     26  C   LIG    1       -4.561   3.171  -0.666  0.00  0.00    +0.018 A 
ATOM     27  C   LIG    1       -3.549   3.043   0.280  0.00  0.00    +0.014 A 
ATOM     28  I   LIG    1       -3.804   3.825   2.187  0.00  0.00    -0.044 I 
ATOM     29  C   LIG    1       -2.364   2.392  -0.049  0.00  0.00    +0.023 A 
BRANCH  24  30
ATOM     30  O   LIG    1       -2.941   1.455  -3.531  0.00  0.00    -0.495 OA
ATOM     31  C   LIG    1       -3.943   1.594  -4.531  0.00  0.00    +0.277 C 
ENDBRANCH  24  30
ENDBRANCH  22  23
ENDBRANCH   4  22
TORSDOF 6