REMARK  Name = BDB012921
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -1.675   1.777   1.132  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -0.735   0.880   1.618  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.787  -0.580   1.537  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        0.468  -1.050   2.280  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        0.617   0.016   3.364  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1        0.198   1.300   2.656  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -1.715   2.936   1.539  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.386   0.858  -1.124  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -3.355   0.259  -1.732  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -2.296   0.589  -0.975  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -1.376   0.300  -1.289  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -2.611   1.298   0.148  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -3.967   1.536   0.045  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -6.290  -0.666  -1.720  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.778   0.775  -1.683  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -5.873   1.417  -3.068  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        1.632  -1.073   1.407  0.00  0.00    -0.306 N 
ATOM     18  H   LIG    1        1.749  -0.356   0.692  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        2.773  -1.786   1.712  0.00  0.00    +0.263 C 
ATOM     20  O   LIG    1        2.856  -2.569   2.651  0.00  0.00    -0.269 OA
BRANCH  19  21
ATOM     21  C   LIG    1        3.933  -1.511   0.798  0.00  0.00    +0.126 A 
ATOM     22  N   LIG    1        3.703  -0.563  -0.155  0.00  0.00    -0.241 NA
ATOM     23  C   LIG    1        4.763  -0.327  -0.963  0.00  0.00    +0.089 A 
ATOM     24  C   LIG    1        5.985  -0.985  -0.840  0.00  0.00    +0.065 A 
ATOM     25  N   LIG    1        6.809  -0.488  -1.823  0.00  0.00    -0.359 N 
ATOM     26  H   LIG    1        7.765  -0.781  -1.978  0.00  0.00    +0.165 HD
ATOM     27  C   LIG    1        6.144   0.462  -2.557  0.00  0.00    +0.085 A 
ATOM     28  C   LIG    1        6.201  -1.951   0.143  0.00  0.00    +0.030 A 
ATOM     29  C   LIG    1        4.871   0.581  -2.043  0.00  0.00    +0.047 A 
ATOM     30  C   LIG    1        5.122  -2.209   0.985  0.00  0.00    +0.035 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4