REMARK  Name = BDB012961
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        2.792   0.003  -0.452  0.00  0.00    +0.057 A 
ATOM      2  N   LIG    1        1.746   0.301   0.378  0.00  0.00    -0.279 N 
ATOM      3  H   LIG    1        1.786   0.657   1.328  0.00  0.00    +0.189 HD
ATOM      4  N   LIG    1        0.539   0.106  -0.172  0.00  0.00    -0.169 NA
ATOM      5  C   LIG    1        0.794  -0.339  -1.417  0.00  0.00    +0.147 A 
ATOM      6  C   LIG    1        2.203  -0.396  -1.633  0.00  0.00    +0.059 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -0.231  -0.688  -2.428  0.00  0.00    +0.267 C 
ATOM      8  N   LIG    1       -1.570  -0.754  -2.064  0.00  0.00    -0.294 N 
ATOM      9  C   LIG    1       -2.137  -0.674  -0.722  0.00  0.00    +0.130 C 
ATOM     10  C   LIG    1       -3.599  -1.124  -0.887  0.00  0.00    +0.092 C 
ATOM     11  C   LIG    1       -3.901  -0.776  -2.344  0.00  0.00    +0.043 C 
ATOM     12  C   LIG    1       -2.587  -1.087  -3.041  0.00  0.00    +0.110 C 
ATOM     13  O   LIG    1        0.108  -0.918  -3.592  0.00  0.00    -0.268 OA
BRANCH  10  14
ATOM     14  N   LIG    1       -4.518  -0.496   0.040  0.00  0.00    -0.311 N 
ATOM     15  H   LIG    1       -4.971   0.371  -0.219  0.00  0.00    +0.149 HD
ATOM     16  C   LIG    1       -4.522  -0.850   1.367  0.00  0.00    +0.216 C 
ATOM     17  O   LIG    1       -3.878  -1.770   1.848  0.00  0.00    -0.276 OA
BRANCH  16  18
ATOM     18  C   LIG    1       -5.407  -0.013   2.216  0.00  0.00    +0.075 C 
ATOM     19  C   LIG    1       -5.268   1.493   2.252  0.00  0.00    +0.013 C 
ATOM     20  C   LIG    1       -4.834   0.676   3.434  0.00  0.00    +0.013 C 
ENDBRANCH  16  18
ENDBRANCH  10  14
ENDBRANCH   5   7
BRANCH   1  22
ATOM     21  C   LIG    1        5.190  -0.594  -0.913  0.00  0.00    +0.034 C 
ATOM     22  C   LIG    1        4.206   0.145  -0.008  0.00  0.00    +0.118 C 
BRANCH  22  23
ATOM     23  N   LIG    1        4.493   1.567   0.016  0.00  0.00    -0.305 N 
ATOM     24  H   LIG    1        4.152   2.127  -0.759  0.00  0.00    +0.149 HD
ATOM     25  C   LIG    1        5.443   2.206   0.758  0.00  0.00    +0.239 C 
ATOM     26  O   LIG    1        5.730   3.379   0.511  0.00  0.00    -0.273 OA
BRANCH  25  27
ATOM     27  C   LIG    1        6.126   1.453   1.903  0.00  0.00    +0.251 C 
BRANCH  27  28
ATOM     28  O   LIG    1        6.944   2.310   2.688  0.00  0.00    -0.386 OA
ATOM     29  H   LIG    1        7.132   3.091   2.127  0.00  0.00    +0.210 HD
ENDBRANCH  27  28
ENDBRANCH  25  27
ENDBRANCH  22  23
ENDBRANCH   1  22
TORSDOF 7