REMARK  Name = BDB031173
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.798   0.591   0.722  0.00  0.00    +0.237 C 
ATOM      2  N   LIG    1       -0.801  -0.352   1.722  0.00  0.00    -0.287 N 
ATOM      3  C   LIG    1        0.419  -0.681   2.456  0.00  0.00    +0.144 C 
ATOM      4  C   LIG    1       -0.073  -1.290   3.767  0.00  0.00    +0.063 C 
ATOM      5  C   LIG    1       -1.392  -1.949   3.377  0.00  0.00    +0.134 C 
ATOM      6  C   LIG    1       -1.962  -0.969   2.349  0.00  0.00    +0.140 C 
ATOM      7  O   LIG    1        0.244   1.181   0.407  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        1.229  -1.633   1.625  0.00  0.00    +0.128 A 
ATOM      9  N   LIG    1        1.958  -1.188   0.547  0.00  0.00    -0.344 N 
ATOM     10  H   LIG    1        1.978  -0.225   0.227  0.00  0.00    +0.167 HD
ATOM     11  C   LIG    1        2.574  -2.271  -0.030  0.00  0.00    +0.040 A 
ATOM     12  C   LIG    1        2.177  -3.341   0.743  0.00  0.00    +0.134 A 
ATOM     13  N   LIG    1        1.341  -2.941   1.752  0.00  0.00    -0.239 NA
BRANCH  11  14
ATOM     14  C   LIG    1        3.450  -2.209  -1.236  0.00  0.00    +0.090 C 
BRANCH  14  15
ATOM     15  C   LIG    1        3.774  -0.808  -1.704  0.00  0.00    -0.041 A 
ATOM     16  C   LIG    1        2.984  -0.184  -2.681  0.00  0.00    +0.019 A 
ATOM     17  C   LIG    1        3.265   1.123  -3.078  0.00  0.00    +0.018 A 
ATOM     18 BR   LIG    1        2.190   1.955  -4.391  0.00  0.00    -0.050 Br
ATOM     19  C   LIG    1        4.329   1.823  -2.511  0.00  0.00    +0.015 A 
ATOM     20  C   LIG    1        5.116   1.211  -1.536  0.00  0.00    +0.001 A 
ATOM     21  C   LIG    1        4.840  -0.097  -1.132  0.00  0.00    +0.004 A 
ENDBRANCH  14  15
ENDBRANCH  11  14
ENDBRANCH   3   8
BRANCH   5  22
ATOM     22  O   LIG    1       -2.227  -2.088   4.516  0.00  0.00    -0.390 OA
ATOM     23  H   LIG    1       -3.019  -2.581   4.240  0.00  0.00    +0.210 HD
ENDBRANCH   5  22
BRANCH   1  24
ATOM     24  C   LIG    1       -2.122   0.877  -0.034  0.00  0.00    +0.164 C 
BRANCH  24  27
ATOM     25  C   LIG    1       -2.622   4.556   0.731  0.00  0.00    +0.109 C 
ATOM     26  C   LIG    1       -2.811   3.069   0.858  0.00  0.00    +0.211 C 
ATOM     27  N   LIG    1       -2.199   2.338  -0.136  0.00  0.00    -0.304 N 
ATOM     28  H   LIG    1       -1.406   2.781  -0.588  0.00  0.00    +0.149 HD
ATOM     29  O   LIG    1       -3.449   2.565   1.776  0.00  0.00    -0.276 OA
ENDBRANCH  24  27
BRANCH  24  30
ATOM     30  C   LIG    1       -2.190   0.187  -1.435  0.00  0.00    -0.011 C 
ATOM     31  C   LIG    1       -3.536   0.539  -2.106  0.00  0.00    +0.013 C 
ATOM     32  C   LIG    1       -2.127  -1.346  -1.290  0.00  0.00    +0.013 C 
ATOM     33  C   LIG    1       -1.054   0.627  -2.378  0.00  0.00    +0.013 C 
ENDBRANCH  24  30
ENDBRANCH   1  24
TORSDOF 7