REMARK  Name = BDB012598
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.229  -0.933  -0.153  0.00  0.00    -0.253 N 
ATOM      2  C   LIG    1       -0.245   0.146  -0.526  0.00  0.00    +0.159 C 
ATOM      3  C   LIG    1        1.016  -0.515  -0.132  0.00  0.00    +0.057 A 
ATOM      4  C   LIG    1        0.831  -1.749   0.409  0.00  0.00    +0.061 A 
ATOM      5  C   LIG    1        2.082  -2.264   0.754  0.00  0.00    +0.041 A 
ATOM      6  C   LIG    1        3.017  -1.288   0.417  0.00  0.00    +0.046 A 
ATOM      7  N   LIG    1        2.342  -0.219  -0.165  0.00  0.00    -0.345 N 
ATOM      8  C   LIG    1        2.926   0.985  -0.713  0.00  0.00    +0.149 C 
ATOM      9  C   LIG    1       -0.571  -2.066   0.421  0.00  0.00    +0.254 C 
ATOM     10  O   LIG    1       -1.026  -3.119   0.833  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1  19
ATOM     11  C   LIG    1       -5.783  -2.866   0.443  0.00  0.00    +0.047 C 
ATOM     12  C   LIG    1       -4.888  -1.795  -0.125  0.00  0.00    -0.004 A 
ATOM     13  C   LIG    1       -5.398  -0.707  -0.898  0.00  0.00    +0.164 A 
ATOM     14  N   LIG    1       -4.502   0.236  -1.363  0.00  0.00    -0.285 N 
ATOM     15  C   LIG    1       -5.270   1.153  -2.049  0.00  0.00    +0.135 A 
ATOM     16  N   LIG    1       -6.534   0.781  -2.007  0.00  0.00    -0.134 NA
ATOM     17  C   LIG    1       -4.733   2.360  -2.714  0.00  0.00    +0.088 C 
ATOM     18  C   LIG    1       -3.131   0.180  -1.135  0.00  0.00    +0.118 A 
ATOM     19  C   LIG    1       -2.599  -0.832  -0.415  0.00  0.00    +0.055 A 
ATOM     20  N   LIG    1       -6.614  -0.386  -1.284  0.00  0.00    -0.129 NA
ATOM     21  C   LIG    1       -3.550  -1.833   0.095  0.00  0.00    +0.032 A 
ENDBRANCH   1  19
BRANCH   2  22
ATOM     22  C   LIG    1       -0.462   1.462   0.204  0.00  0.00    -0.021 A 
ATOM     23  C   LIG    1       -0.727   1.508   1.584  0.00  0.00    +0.007 A 
ATOM     24  C   LIG    1       -0.913   2.729   2.236  0.00  0.00    +0.020 A 
ATOM     25  C   LIG    1       -0.830   3.918   1.517  0.00  0.00    +0.041 A 
ATOM     26 CL   LIG    1       -1.056   5.423   2.318  0.00  0.00    -0.084 Cl
ATOM     27  C   LIG    1       -0.560   3.896   0.150  0.00  0.00    +0.020 A 
ATOM     28  C   LIG    1       -0.374   2.675  -0.503  0.00  0.00    +0.007 A 
ENDBRANCH   2  22
BRANCH   6  29
ATOM     29  C   LIG    1        4.436  -1.279   0.552  0.00  0.00    -0.023 C 
ATOM     30  C   LIG    1        5.366  -2.125  -0.289  0.00  0.00    +0.065 C 
ATOM     31  C   LIG    1        6.803  -1.618  -0.206  0.00  0.00    +0.165 C 
ATOM     32  O   LIG    1        7.183  -1.456   1.160  0.00  0.00    -0.375 OA
ATOM     33  C   LIG    1        6.435  -0.422   1.803  0.00  0.00    +0.187 C 
ATOM     34  C   LIG    1        4.964  -0.498   1.515  0.00  0.00    +0.006 C 
ENDBRANCH   6  29
TORSDOF 3