REMARK  Name = BDB045122
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.610  -0.928  -2.065  0.00  0.00    +0.234 C 
ATOM      2  N   LIG    1       -1.535  -0.804  -2.925  0.00  0.00    -0.289 N 
ATOM      3  C   LIG    1       -0.157  -1.272  -2.765  0.00  0.00    +0.162 C 
ATOM      4  C   LIG    1        0.310  -1.499  -4.204  0.00  0.00    +0.033 C 
ATOM      5  C   LIG    1       -0.403  -0.387  -4.969  0.00  0.00    +0.021 C 
ATOM      6  C   LIG    1       -1.750  -0.281  -4.266  0.00  0.00    +0.108 C 
ATOM      7  O   LIG    1       -3.726  -0.528  -2.416  0.00  0.00    -0.274 OA
ENDROOT
BRANCH   3   8
ATOM      8  C   LIG    1        0.753  -0.212  -2.104  0.00  0.00    +0.234 C 
ATOM      9  N   LIG    1        1.895  -0.733  -1.524  0.00  0.00    -0.314 N 
ATOM     10  H   LIG    1        2.012  -1.736  -1.455  0.00  0.00    +0.149 HD
ATOM     11  O   LIG    1        0.510   0.991  -2.124  0.00  0.00    -0.274 OA
BRANCH   9  12
ATOM     12  C   LIG    1        2.821   0.113  -0.794  0.00  0.00    +0.107 C 
BRANCH  12  13
ATOM     13  C   LIG    1        2.301   0.503   0.603  0.00  0.00    +0.006 C 
ATOM     14  C   LIG    1        2.164  -0.714   1.544  0.00  0.00    +0.006 C 
ATOM     15  C   LIG    1        3.365  -0.856   2.473  0.00  0.00    +0.019 C 
ATOM     16  C   LIG    1        3.510   0.367   3.393  0.00  0.00    +0.051 C 
ATOM     17  C   LIG    1        3.060   1.673   2.717  0.00  0.00    +0.019 C 
ATOM     18  C   LIG    1        3.201   1.604   1.200  0.00  0.00    +0.006 C 
BRANCH  16  19
ATOM     19  N   LIG    1        4.900   0.447   3.847  0.00  0.00    -0.327 NA
ATOM     20  H   LIG    1        4.996   1.220   4.506  0.00  0.00    +0.118 HD
ATOM     21  H   LIG    1        5.508   0.677   3.062  0.00  0.00    +0.118 HD
ENDBRANCH  16  19
ENDBRANCH  12  13
ENDBRANCH   9  12
ENDBRANCH   3   8
BRANCH   1  22
ATOM     22  C   LIG    1       -2.422  -1.669  -0.710  0.00  0.00    +0.145 C 
BRANCH  22  24
ATOM     23  C   LIG    1       -4.600  -1.403   0.453  0.00  0.00    +0.101 C 
ATOM     24  N   LIG    1       -3.707  -2.297  -0.275  0.00  0.00    -0.308 NA
ATOM     25  H   LIG    1       -4.200  -2.566  -1.133  0.00  0.00    +0.122 HD
ENDBRANCH  22  24
BRANCH  22  26
ATOM     26  C   LIG    1       -1.601  -0.936   0.375  0.00  0.00    +0.063 C 
BRANCH  26  27
ATOM     27  C   LIG    1       -2.033   0.425   0.870  0.00  0.00    -0.045 A 
ATOM     28  C   LIG    1       -2.309   0.616   2.234  0.00  0.00    +0.004 A 
ATOM     29  C   LIG    1       -2.677   1.870   2.724  0.00  0.00    +0.000 A 
ATOM     30  C   LIG    1       -2.760   2.958   1.860  0.00  0.00    +0.000 A 
ATOM     31  C   LIG    1       -2.468   2.790   0.509  0.00  0.00    +0.000 A 
ATOM     32  C   LIG    1       -2.101   1.534   0.018  0.00  0.00    +0.004 A 
ENDBRANCH  26  27
ENDBRANCH  22  26
ENDBRANCH   1  22
TORSDOF 8