REMARK  Name = BDB054547
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.959  -2.064   3.352  0.00  0.00    +0.067 C 
ATOM      2  C   LIG    1        2.076  -1.112   2.196  0.00  0.00    +0.057 A 
ATOM      3  N   LIG    1        0.911  -0.438   1.867  0.00  0.00    -0.232 NA
ATOM      4  C   LIG    1        0.904   0.420   0.875  0.00  0.00    +0.167 A 
ATOM      5  C   LIG    1        2.142   0.637   0.139  0.00  0.00    +0.179 A 
ATOM      6  N   LIG    1        3.280  -0.046   0.484  0.00  0.00    -0.295 N 
ATOM      7  C   LIG    1        4.262   0.372  -0.388  0.00  0.00    +0.076 A 
ATOM      8  C   LIG    1        3.633   1.295  -1.208  0.00  0.00    +0.140 A 
ATOM      9  N   LIG    1        2.312   1.457  -0.877  0.00  0.00    -0.232 NA
ATOM     10  C   LIG    1        3.239  -0.938   1.538  0.00  0.00    +0.116 A 
ENDROOT
BRANCH   7  11
ATOM     11  C   LIG    1        5.752  -0.044  -0.499  0.00  0.00    +0.038 A 
ATOM     12  C   LIG    1        6.444  -0.952   0.266  0.00  0.00    +0.119 A 
ATOM     13  N   LIG    1        7.722  -0.966  -0.223  0.00  0.00    -0.260 N 
ATOM     14  N   LIG    1        7.909  -0.118  -1.260  0.00  0.00    -0.178 NA
ATOM     15  C   LIG    1        6.703   0.437  -1.426  0.00  0.00    +0.144 A 
BRANCH  13  16
ATOM     16  C   LIG    1        8.829  -1.786   0.232  0.00  0.00    +0.263 C 
BRANCH  16  17
ATOM     17  C   LIG    1       10.062  -0.991   0.577  0.00  0.00    +0.326 C 
ATOM     18  O   LIG    1       10.835  -1.336   1.463  0.00  0.00    -0.249 OA
BRANCH  17  19
ATOM     19  O   LIG    1       10.314   0.089  -0.199  0.00  0.00    -0.479 OA
ATOM     20  H   LIG    1        9.594   0.258  -0.862  0.00  0.00    +0.295 HD
ENDBRANCH  17  19
ENDBRANCH  16  17
ENDBRANCH  13  16
ENDBRANCH   7  11
BRANCH   4  21
ATOM     21  N   LIG    1       -0.219   1.134   0.487  0.00  0.00    -0.290 N 
ATOM     22  H   LIG    1       -0.013   1.746  -0.300  0.00  0.00    +0.154 HD
BRANCH  21  23
ATOM     23  C   LIG    1       -1.487   1.137   0.973  0.00  0.00    +0.091 A 
ATOM     24  S   LIG    1       -2.102   0.211   2.282  0.00  0.00    +0.027 S 
ATOM     25  N   LIG    1       -3.649   0.791   2.225  0.00  0.00    -0.212 NA
ATOM     26  C   LIG    1       -3.753   1.661   1.218  0.00  0.00    +0.066 A 
ATOM     27  C   LIG    1       -2.536   1.903   0.495  0.00  0.00    +0.057 A 
BRANCH  26  28
ATOM     28  C   LIG    1       -5.079   2.332   0.959  0.00  0.00    +0.140 C 
BRANCH  28  29
ATOM     29  N   LIG    1       -5.921   1.649  -0.033  0.00  0.00    -0.296 NA
ATOM     30  C   LIG    1       -6.434   0.352   0.422  0.00  0.00    +0.088 C 
ATOM     31  C   LIG    1       -7.184  -0.372  -0.707  0.00  0.00    +0.000 C 
ATOM     32  C   LIG    1       -7.844  -1.653  -0.202  0.00  0.00    +0.009 C 
ATOM     33  C   LIG    1       -6.239  -0.670  -1.883  0.00  0.00    +0.006 C 
ATOM     34  C   LIG    1       -5.066   0.308  -1.960  0.00  0.00    +0.016 C 
ATOM     35  C   LIG    1       -5.435   1.683  -1.410  0.00  0.00    +0.085 C 
ENDBRANCH  28  29
ENDBRANCH  26  28
ENDBRANCH  21  23
ENDBRANCH   4  21
TORSDOF 8