REMARK  Name = BDB012107
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        1.467  -1.174  -0.739  0.00  0.00    +0.251 C 
ATOM      2  N   LIG    1        2.463  -0.906  -1.661  0.00  0.00    -0.307 N 
ATOM      3  H   LIG    1        2.292  -0.263  -2.416  0.00  0.00    +0.149 HD
ATOM      4  O   LIG    1        1.681  -1.893   0.234  0.00  0.00    -0.270 OA
ENDROOT
BRANCH   1   7
ATOM      5  C   LIG    1       -2.131   0.417  -0.730  0.00  0.00    +0.069 A 
ATOM      6  S   LIG    1       -0.972  -0.430   0.235  0.00  0.00    -0.069 S 
ATOM      7  C   LIG    1        0.192  -0.521  -1.011  0.00  0.00    +0.076 A 
ATOM      8  C   LIG    1       -0.282   0.073  -2.162  0.00  0.00    +0.022 A 
ATOM      9  C   LIG    1       -1.595   0.607  -1.995  0.00  0.00    +0.032 A 
BRANCH   5  10
ATOM     10  N   LIG    1       -3.370   0.830  -0.266  0.00  0.00    -0.322 N 
BRANCH  10  11
ATOM     11  C   LIG    1       -3.945   0.229   0.973  0.00  0.00    +0.078 C 
ATOM     12  C   LIG    1       -4.441  -1.205   0.717  0.00  0.00    +0.050 C 
ATOM     13  C   LIG    1       -5.635  -1.560   1.594  0.00  0.00    +0.161 C 
ATOM     14  O   LIG    1       -5.466  -1.012   2.895  0.00  0.00    -0.380 OA
ATOM     15  C   LIG    1       -5.521   0.414   2.917  0.00  0.00    +0.161 C 
ATOM     16  C   LIG    1       -5.049   1.069   1.621  0.00  0.00    +0.050 C 
ENDBRANCH  10  11
BRANCH  10  18
ATOM     17  C   LIG    1       -5.136   0.883  -2.013  0.00  0.00    +0.024 C 
ATOM     18  C   LIG    1       -4.210   1.689  -1.116  0.00  0.00    +0.102 C 
ENDBRANCH  10  18
ENDBRANCH   5  10
ENDBRANCH   1   7
BRANCH   2  19
ATOM     19  C   LIG    1        3.788  -1.473  -1.546  0.00  0.00    +0.145 C 
BRANCH  19  20
ATOM     20  C   LIG    1        4.745  -0.677  -0.694  0.00  0.00    +0.037 A 
ATOM     21  C   LIG    1        6.016  -1.456  -0.453  0.00  0.00    +0.254 A 
ATOM     22  O   LIG    1        6.223  -2.544  -0.984  0.00  0.00    -0.268 OA
ATOM     23  N   LIG    1        6.951  -0.887   0.370  0.00  0.00    -0.326 N 
ATOM     24  H   LIG    1        7.784  -1.441   0.524  0.00  0.00    +0.169 HD
ATOM     25  C   LIG    1        6.818   0.340   0.964  0.00  0.00    +0.016 A 
ATOM     26  C   LIG    1        7.937   0.798   1.846  0.00  0.00    +0.063 C 
ATOM     27  C   LIG    1        5.710   1.056   0.729  0.00  0.00    +0.024 A 
ATOM     28  C   LIG    1        4.646   0.554  -0.135  0.00  0.00    -0.039 A 
ATOM     29  C   LIG    1        3.506   1.519  -0.314  0.00  0.00    +0.044 C 
ENDBRANCH  19  20
ENDBRANCH   2  19
TORSDOF 6