REMARK  Name = BDB012243
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  N   LIG    1        0.105  -0.229   1.073  0.00  0.00    -0.312 N 
ATOM      2  H   LIG    1       -0.277  -1.162   1.158  0.00  0.00    +0.149 HD
ATOM      3  C   LIG    1       -0.724   0.834   1.371  0.00  0.00    +0.214 C 
ATOM      4  O   LIG    1       -0.462   1.999   1.095  0.00  0.00    -0.276 OA
ENDROOT
BRANCH   1   8
ATOM      5  C   LIG    1        3.558  -0.280  -1.442  0.00  0.00    +0.174 C 
ATOM      6  C   LIG    1        2.258   0.271  -2.057  0.00  0.00    +0.046 C 
ATOM      7  C   LIG    1        1.007   0.022  -1.205  0.00  0.00    +0.026 C 
ATOM      8  C   LIG    1        1.322  -0.054   0.291  0.00  0.00    +0.073 C 
ATOM      9  C   LIG    1        2.318  -1.186   0.591  0.00  0.00    +0.026 C 
ATOM     10  C   LIG    1        3.257  -1.506  -0.579  0.00  0.00    +0.046 C 
BRANCH   5  11
ATOM     11  O   LIG    1        4.116   0.765  -0.634  0.00  0.00    -0.489 OA
BRANCH  11  14
ATOM     12  C   LIG    1        7.753   0.017  -0.475  0.00  0.00    +0.055 A 
ATOM     13  C   LIG    1        6.400  -0.146  -0.808  0.00  0.00    +0.064 A 
ATOM     14  C   LIG    1        5.459   0.794  -0.391  0.00  0.00    +0.122 A 
ATOM     15  C   LIG    1        5.881   1.894   0.362  0.00  0.00    +0.046 A 
ATOM     16  C   LIG    1        7.226   2.062   0.695  0.00  0.00    +0.005 A 
ATOM     17  C   LIG    1        8.164   1.123   0.276  0.00  0.00    +0.019 A 
BRANCH  12  19
ATOM     18  N   LIG    1        9.489  -1.746  -1.255  0.00  0.00    -0.191 NA
ATOM     19  C   LIG    1        8.716  -0.955  -0.905  0.00  0.00    +0.099 C 
ENDBRANCH  12  19
ENDBRANCH  11  14
ENDBRANCH   5  11
ENDBRANCH   1   8
BRANCH   3  20
ATOM     20  C   LIG    1       -1.984   0.409   2.097  0.00  0.00    +0.107 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.909   1.598   2.323  0.00  0.00    +0.086 C 
BRANCH  21  22
ATOM     22  S   LIG    1       -4.427   1.107   3.201  0.00  0.00    -0.087 S 
BRANCH  22  23
ATOM     23  C   LIG    1       -5.374   0.440   1.907  0.00  0.00    +0.170 A 
ATOM     24  N   LIG    1       -6.630   0.111   2.313  0.00  0.00    -0.301 N 
ATOM     25  H   LIG    1       -6.896   0.274   3.272  0.00  0.00    +0.171 HD
ATOM     26  C   LIG    1       -7.563  -0.441   1.477  0.00  0.00    +0.260 A 
ATOM     27  O   LIG    1       -8.687  -0.744   1.855  0.00  0.00    -0.267 OA
ATOM     28  C   LIG    1       -7.120  -0.651   0.086  0.00  0.00    +0.065 A 
ATOM     29  C   LIG    1       -5.811  -0.277  -0.236  0.00  0.00    +0.079 A 
ATOM     30  C   LIG    1       -5.367  -0.460  -1.547  0.00  0.00    +0.028 A 
ATOM     31  C   LIG    1       -6.217  -1.007  -2.514  0.00  0.00    +0.002 A 
ATOM     32  C   LIG    1       -7.520  -1.377  -2.176  0.00  0.00    +0.001 A 
ATOM     33  C   LIG    1       -7.978  -1.199  -0.871  0.00  0.00    +0.015 A 
ATOM     34  N   LIG    1       -4.928   0.274   0.710  0.00  0.00    -0.223 NA
ENDBRANCH  22  23
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH   3  20
TORSDOF 8