REMARK  Name = BDB040894
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1       -1.807  -0.874   0.707  0.00  0.00    -0.255 N 
ATOM      2  C   LIG    1       -2.249   0.105  -0.194  0.00  0.00    +0.135 A 
ATOM      3  C   LIG    1       -1.443   0.716  -1.134  0.00  0.00    +0.021 A 
ATOM      4  C   LIG    1       -2.326   1.417  -1.981  0.00  0.00    +0.066 A 
ATOM      5  N   LIG    1       -3.597   1.256  -1.597  0.00  0.00    -0.170 NA
ATOM      6  C   LIG    1       -2.013   2.204  -3.200  0.00  0.00    +0.068 C 
ATOM      7  C   LIG    1        0.043   0.520  -1.184  0.00  0.00    +0.056 C 
ATOM      8  C   LIG    1        0.476   0.105   0.248  0.00  0.00    +0.167 C 
ATOM      9  N   LIG    1       -3.521   0.640  -0.383  0.00  0.00    -0.218 N 
ATOM     10  C   LIG    1       -0.413  -1.028   0.832  0.00  0.00    +0.242 C 
ATOM     11  O   LIG    1        0.106  -1.976   1.433  0.00  0.00    -0.273 OA
ENDROOT
BRANCH   9  12
ATOM     12  C   LIG    1       -4.610   0.772   0.524  0.00  0.00    +0.067 A 
ATOM     13  C   LIG    1       -4.408   0.732   1.910  0.00  0.00    +0.028 A 
ATOM     14  C   LIG    1       -5.488   0.898   2.780  0.00  0.00    +0.002 A 
ATOM     15  C   LIG    1       -6.768   1.121   2.273  0.00  0.00    +0.000 A 
ATOM     16  C   LIG    1       -6.970   1.193   0.896  0.00  0.00    +0.002 A 
ATOM     17  C   LIG    1       -5.894   1.030   0.022  0.00  0.00    +0.028 A 
ENDBRANCH   9  12
BRANCH   8  18
ATOM     18  N   LIG    1        1.880  -0.262   0.395  0.00  0.00    -0.299 N 
ATOM     19  H   LIG    1        2.046  -1.137   0.886  0.00  0.00    +0.150 HD
ATOM     20  C   LIG    1        2.870   0.696   0.385  0.00  0.00    +0.245 C 
ATOM     21  O   LIG    1        2.650   1.872   0.118  0.00  0.00    -0.270 OA
BRANCH  20  22
ATOM     22  C   LIG    1        4.243   0.242   0.742  0.00  0.00    +0.037 A 
ATOM     23  C   LIG    1        5.155   1.196   1.217  0.00  0.00    +0.016 A 
ATOM     24  C   LIG    1        6.463   0.827   1.560  0.00  0.00    -0.050 A 
ATOM     25  C   LIG    1        7.419   1.846   2.104  0.00  0.00    +0.044 C 
ATOM     26  C   LIG    1        6.845  -0.514   1.438  0.00  0.00    +0.003 A 
ATOM     27  C   LIG    1        5.948  -1.465   0.951  0.00  0.00    +0.001 A 
ATOM     28  C   LIG    1        4.650  -1.090   0.597  0.00  0.00    +0.013 A 
ENDBRANCH  20  22
ENDBRANCH   8  18
BRANCH   7  29
ATOM     29  C   LIG    1        0.453  -0.404  -2.375  0.00  0.00    -0.007 C 
ATOM     30  C   LIG    1        1.921  -0.230  -2.782  0.00  0.00    +0.008 C 
ATOM     31  C   LIG    1        0.149  -1.890  -2.181  0.00  0.00    +0.008 C 
ENDBRANCH   7  29
BRANCH   1  33
ATOM     32  C   LIG    1       -2.681  -3.151   0.248  0.00  0.00    +0.025 C 
ATOM     33  C   LIG    1       -2.647  -1.967   1.206  0.00  0.00    +0.112 C 
ENDBRANCH   1  33
TORSDOF 5