REMARK  Name = BDB012139
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.196   0.415   0.559  0.00  0.00    +0.072 A 
ATOM      2  C   LIG    1       -0.775  -0.462   0.085  0.00  0.00    -0.010 A 
ATOM      3  C   LIG    1       -0.802  -0.956  -1.329  0.00  0.00    +0.047 C 
ATOM      4  C   LIG    1       -1.709  -0.850   1.132  0.00  0.00    +0.048 A 
ATOM      5  C   LIG    1       -1.328  -0.311   2.347  0.00  0.00    +0.060 A 
ATOM      6  S   LIG    1        0.044   0.681   2.243  0.00  0.00    -0.081 S 
ENDROOT
BRANCH   4   7
ATOM      7  C   LIG    1       -2.894  -1.712   1.058  0.00  0.00    +0.245 C 
ATOM      8  N   LIG    1       -3.538  -1.722  -0.155  0.00  0.00    -0.307 N 
ATOM      9  H   LIG    1       -3.303  -1.013  -0.837  0.00  0.00    +0.149 HD
ATOM     10  O   LIG    1       -3.305  -2.337   2.032  0.00  0.00    -0.270 OA
BRANCH   8  11
ATOM     11  C   LIG    1       -4.785  -2.422  -0.366  0.00  0.00    +0.145 C 
BRANCH  11  12
ATOM     12  C   LIG    1       -5.929  -1.459  -0.241  0.00  0.00    +0.037 A 
ATOM     13  C   LIG    1       -6.071  -0.509  -1.395  0.00  0.00    +0.254 A 
ATOM     14  O   LIG    1       -5.252  -0.475  -2.311  0.00  0.00    -0.268 OA
ATOM     15  N   LIG    1       -7.149   0.338  -1.369  0.00  0.00    -0.326 N 
ATOM     16  H   LIG    1       -7.222   0.975  -2.153  0.00  0.00    +0.169 HD
ATOM     17  C   LIG    1       -8.062   0.401  -0.345  0.00  0.00    +0.016 A 
ATOM     18  C   LIG    1       -9.158   1.414  -0.466  0.00  0.00    +0.063 C 
ATOM     19  C   LIG    1       -7.925  -0.429   0.700  0.00  0.00    +0.024 A 
ATOM     20  C   LIG    1       -6.835  -1.394   0.762  0.00  0.00    -0.039 A 
ATOM     21  C   LIG    1       -6.831  -2.248   2.000  0.00  0.00    +0.044 C 
ENDBRANCH  11  12
ENDBRANCH   8  11
ENDBRANCH   4   7
BRANCH   1  22
ATOM     22  N   LIG    1        1.186   1.012  -0.173  0.00  0.00    -0.322 N 
BRANCH  22  26
ATOM     23  C   LIG    1        5.559   0.838  -0.351  0.00  0.00    +0.056 C 
ATOM     24  C   LIG    1        4.715   1.817   0.500  0.00  0.00    +0.021 C 
ATOM     25  C   LIG    1        3.383   1.266   1.012  0.00  0.00    +0.024 C 
ATOM     26  C   LIG    1        2.564   0.500  -0.044  0.00  0.00    +0.074 C 
ATOM     27  C   LIG    1        3.286   0.389  -1.392  0.00  0.00    +0.024 C 
ATOM     28  C   LIG    1        4.695  -0.150  -1.168  0.00  0.00    +0.021 C 
BRANCH  23  29
ATOM     29  N   LIG    1        6.682   0.213   0.391  0.00  0.00    -0.303 NA
ATOM     30  C   LIG    1        6.266  -0.579   1.548  0.00  0.00    +0.105 C 
BRANCH  29  32
ATOM     31  C   LIG    1        8.957  -0.786   0.099  0.00  0.00    +0.020 C 
ATOM     32  C   LIG    1        7.577  -0.542  -0.505  0.00  0.00    +0.081 C 
ENDBRANCH  29  32
ENDBRANCH  23  29
ENDBRANCH  22  26
BRANCH  22  33
ATOM     33  C   LIG    1        0.818   2.082  -1.098  0.00  0.00    +0.102 C 
ATOM     34  C   LIG    1        1.262   3.442  -0.594  0.00  0.00    +0.024 C 
ENDBRANCH  22  33
ENDBRANCH   1  22
TORSDOF 8