REMARK  Name = BDB063971
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.339   0.098   0.204  0.00  0.00    +0.188 C 
ATOM      2  N   LIG    1       -0.038   1.301   0.686  0.00  0.00    -0.253 N 
ATOM      3  H   LIG    1       -0.990   1.607   0.832  0.00  0.00    +0.158 HD
ATOM      4  C   LIG    1        1.055   2.088   0.832  0.00  0.00    +0.269 C 
ATOM      5  O   LIG    1        1.122   3.245   1.195  0.00  0.00    -0.268 OA
ATOM      6  C   LIG    1        2.154   1.175   0.412  0.00  0.00    +0.130 C 
ATOM      7  C   LIG    1        3.434   1.566   0.410  0.00  0.00    +0.041 C 
ATOM      8  N   LIG    1        1.620  -0.039   0.031  0.00  0.00    -0.213 NA
ENDROOT
BRANCH   7   9
ATOM      9  C   LIG    1        4.600   0.766   0.001  0.00  0.00    -0.022 A 
ATOM     10  C   LIG    1        5.680   1.433  -0.603  0.00  0.00    +0.025 A 
ATOM     11  C   LIG    1        6.817   0.692  -0.972  0.00  0.00    +0.039 A 
ATOM     12  C   LIG    1        6.911  -0.682  -0.744  0.00  0.00    +0.078 A 
ATOM     13  N   LIG    1        8.092  -1.276  -1.159  0.00  0.00    -0.247 NA
ATOM     14  C   LIG    1        8.874  -0.366  -1.692  0.00  0.00    +0.157 A 
ATOM     15  C   LIG    1        5.830  -1.336  -0.123  0.00  0.00    +0.029 A 
ATOM     16  S   LIG    1        8.267   1.234  -1.732  0.00  0.00    -0.075 S 
ATOM     17  C   LIG    1        4.692  -0.606   0.247  0.00  0.00    +0.010 A 
ENDBRANCH   7   9
BRANCH   1  18
ATOM     18  N   LIG    1       -0.553  -0.885  -0.076  0.00  0.00    -0.308 N 
ATOM     19  H   LIG    1       -0.083  -1.768  -0.257  0.00  0.00    +0.149 HD
BRANCH  18  20
ATOM     20  C   LIG    1       -1.871  -1.028   0.539  0.00  0.00    +0.129 C 
BRANCH  20  21
ATOM     21  C   LIG    1       -2.335  -2.466   0.358  0.00  0.00    -0.025 A 
ATOM     22  C   LIG    1       -2.572  -3.275   1.480  0.00  0.00    +0.005 A 
ATOM     23  C   LIG    1       -2.998  -4.596   1.327  0.00  0.00    +0.000 A 
ATOM     24  C   LIG    1       -3.189  -5.125   0.053  0.00  0.00    +0.000 A 
ATOM     25  C   LIG    1       -2.952  -4.338  -1.071  0.00  0.00    +0.000 A 
ATOM     26  C   LIG    1       -2.527  -3.017  -0.922  0.00  0.00    +0.005 A 
ENDBRANCH  20  21
BRANCH  20  27
ATOM     27  C   LIG    1       -2.901  -0.039  -0.069  0.00  0.00    +0.187 C 
BRANCH  27  28
ATOM     28  O   LIG    1       -2.723   1.270   0.500  0.00  0.00    -0.372 OA
BRANCH  28  30
ATOM     29  C   LIG    1       -5.031   2.014   0.041  0.00  0.00    +0.041 C 
ATOM     30  C   LIG    1       -3.533   2.328  -0.047  0.00  0.00    +0.061 C 
ATOM     31  C   LIG    1       -3.232   3.553   0.828  0.00  0.00    +0.041 C 
ATOM     32  C   LIG    1       -3.122   2.642  -1.491  0.00  0.00    +0.041 C 
ENDBRANCH  28  30
ENDBRANCH  27  28
ENDBRANCH  20  27
ENDBRANCH  18  20
ENDBRANCH   1  18
TORSDOF 7