REMARK  Name = BDB012879
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.503   2.427   0.763  0.00  0.00    +0.264 C 
ATOM      2  N   LIG    1       -1.132   2.358   0.968  0.00  0.00    -0.294 N 
ATOM      3  C   LIG    1       -0.284   1.175   0.828  0.00  0.00    +0.130 C 
ATOM      4  C   LIG    1        1.139   1.703   1.054  0.00  0.00    +0.092 C 
ATOM      5  C   LIG    1        1.064   3.117   0.485  0.00  0.00    +0.043 C 
ATOM      6  C   LIG    1       -0.330   3.573   0.900  0.00  0.00    +0.110 C 
ATOM      7  O   LIG    1       -3.064   3.507   0.589  0.00  0.00    -0.268 OA
ENDROOT
BRANCH   1  12
ATOM      8  C   LIG    1       -4.658  -0.487   0.379  0.00  0.00    +0.066 A 
ATOM      9  N   LIG    1       -3.953  -0.852   1.458  0.00  0.00    -0.178 NA
ATOM     10  N   LIG    1       -3.146   0.197   1.685  0.00  0.00    -0.272 N 
ATOM     11  H   LIG    1       -2.555   0.175   2.508  0.00  0.00    +0.189 HD
ATOM     12  C   LIG    1       -3.244   1.193   0.756  0.00  0.00    +0.121 A 
ATOM     13  C   LIG    1       -4.265   0.791  -0.082  0.00  0.00    +0.057 A 
BRANCH   8  15
ATOM     14  C   LIG    1       -6.854  -1.631   0.794  0.00  0.00    +0.014 C 
ATOM     15  C   LIG    1       -5.718  -1.381  -0.199  0.00  0.00    +0.033 C 
ATOM     16  C   LIG    1       -5.135  -2.705  -0.697  0.00  0.00    +0.014 C 
ENDBRANCH   8  15
ENDBRANCH   1  12
BRANCH   4  17
ATOM     17  N   LIG    1        2.216   0.892   0.532  0.00  0.00    -0.306 N 
ATOM     18  H   LIG    1        3.000   0.648   1.134  0.00  0.00    +0.149 HD
ATOM     19  C   LIG    1        2.354   0.508  -0.786  0.00  0.00    +0.263 C 
ATOM     20  O   LIG    1        1.539   0.763  -1.665  0.00  0.00    -0.269 OA
BRANCH  19  21
ATOM     21  C   LIG    1        3.611  -0.264  -1.076  0.00  0.00    +0.128 A 
ATOM     22  N   LIG    1        4.434  -0.458  -0.001  0.00  0.00    -0.225 NA
ATOM     23  C   LIG    1        5.541  -1.155  -0.326  0.00  0.00    +0.139 A 
ATOM     24  C   LIG    1        5.893  -1.657  -1.576  0.00  0.00    +0.019 A 
ATOM     25  C   LIG    1        7.143  -2.314  -1.417  0.00  0.00    +0.029 A 
ATOM     26  C   LIG    1        7.513  -2.196  -0.094  0.00  0.00    +0.085 A 
ATOM     27  C   LIG    1        5.011  -1.427  -2.643  0.00  0.00    +0.014 A 
ATOM     28  N   LIG    1        6.532  -1.491   0.556  0.00  0.00    -0.346 N 
ATOM     29  H   LIG    1        6.522  -1.246   1.535  0.00  0.00    +0.167 HD
ATOM     30  C   LIG    1        3.843  -0.711  -2.374  0.00  0.00    +0.034 A 
ENDBRANCH  19  21
ENDBRANCH   4  17
TORSDOF 4