REMARK  Name = BDB015648
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.996   0.347  -0.516  0.00  0.00    +0.142 A 
ATOM      2  N   LIG    1        0.657   1.556  -0.968  0.00  0.00    -0.211 NA
ATOM      3  C   LIG    1       -0.590   1.965  -0.667  0.00  0.00    +0.166 A 
ATOM      4  N   LIG    1       -1.474   1.231   0.030  0.00  0.00    -0.227 NA
ATOM      5  C   LIG    1       -1.073   0.023   0.473  0.00  0.00    +0.078 A 
ATOM      6  C   LIG    1        0.192  -0.463   0.240  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.067  -0.733   1.269  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -2.269  -2.042   1.026  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -3.196  -2.791   1.737  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -3.351  -4.199   1.405  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -3.990  -2.239   2.740  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -4.824  -2.851   3.401  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -3.784  -0.790   2.999  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -2.879  -0.100   2.296  0.00  0.00    +0.017 A 
ENDBRANCH   5   7
BRANCH   3  15
ATOM     15  C   LIG    1       -1.012   3.275  -1.195  0.00  0.00    +0.061 A 
ATOM     16  C   LIG    1       -1.913   4.130  -0.531  0.00  0.00    +0.131 A 
ATOM     17  C   LIG    1       -2.257   5.382  -1.061  0.00  0.00    +0.046 A 
ATOM     18  C   LIG    1       -1.742   5.792  -2.288  0.00  0.00    +0.004 A 
ATOM     19  C   LIG    1       -0.867   4.961  -2.978  0.00  0.00    +0.001 A 
ATOM     20  C   LIG    1       -0.505   3.724  -2.435  0.00  0.00    +0.015 A 
BRANCH  16  21
ATOM     21  O   LIG    1       -2.402   3.804   0.712  0.00  0.00    -0.494 OA
ATOM     22  C   LIG    1       -3.787   3.460   0.629  0.00  0.00    +0.277 C 
ENDBRANCH  16  21
ENDBRANCH   3  15
BRANCH   1  23
ATOM     23  N   LIG    1        2.338   0.026  -0.841  0.00  0.00    -0.204 N 
ATOM     24  H   LIG    1        2.726   0.853  -1.302  0.00  0.00    +0.175 HD
BRANCH  23  25
ATOM     25  S   LIG    1        2.533  -1.299  -1.872  0.00  0.00    +0.044 S 
ATOM     26  O   LIG    1        2.599  -0.765  -3.215  0.00  0.00    -0.155 OA
ATOM     27  O   LIG    1        1.597  -2.346  -1.522  0.00  0.00    -0.155 OA
BRANCH  25  28
ATOM     28  C   LIG    1        4.174  -1.845  -1.416  0.00  0.00    +0.188 C 
BRANCH  28  29
ATOM     29  C   LIG    1        4.265  -2.303   0.034  0.00  0.00    +0.024 C 
BRANCH  29  31
ATOM     30  C   LIG    1        5.775  -3.244   1.818  0.00  0.00    +0.004 C 
ATOM     31  C   LIG    1        5.675  -2.784   0.372  0.00  0.00    -0.002 C 
ENDBRANCH  29  31
ENDBRANCH  28  29
ENDBRANCH  25  28
ENDBRANCH  23  25
ENDBRANCH   1  23
TORSDOF 8