REMARK  Name = BDB015699
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -0.239   0.069  -0.484  0.00  0.00    +0.326 A 
ATOM      2  N   LIG    1       -1.297   0.561   0.183  0.00  0.00    -0.194 NA
ATOM      3  C   LIG    1       -1.040   1.417   1.192  0.00  0.00    +0.081 A 
ATOM      4  C   LIG    1        0.239   1.830   1.492  0.00  0.00    +0.073 A 
ATOM      5  C   LIG    1        1.230   1.294   0.707  0.00  0.00    +0.145 A 
ATOM      6  N   LIG    1        1.036   0.408  -0.272  0.00  0.00    -0.178 NA
ENDROOT
BRANCH   3   7
ATOM      7  C   LIG    1       -2.211   1.906   1.965  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -3.381   2.087   1.321  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -4.521   2.547   1.964  0.00  0.00    -0.318 N 
ATOM     10  C   LIG    1       -5.735   2.719   1.182  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -4.540   2.851   3.322  0.00  0.00    +0.251 A 
ATOM     12  O   LIG    1       -5.510   3.278   3.942  0.00  0.00    -0.268 OA
ATOM     13  C   LIG    1       -3.264   2.620   4.048  0.00  0.00    +0.071 A 
ATOM     14  C   LIG    1       -2.182   2.173   3.396  0.00  0.00    +0.017 A 
ENDBRANCH   3   7
BRANCH   5  15
ATOM     15  N   LIG    1        2.591   1.591   0.945  0.00  0.00    -0.204 N 
ATOM     16  H   LIG    1        2.799   2.544   1.236  0.00  0.00    +0.175 HD
BRANCH  15  17
ATOM     17  S   LIG    1        3.389   0.509   1.951  0.00  0.00    +0.044 S 
ATOM     18  O   LIG    1        4.605   1.188   2.347  0.00  0.00    -0.155 OA
ATOM     19  O   LIG    1        2.458   0.047   2.958  0.00  0.00    -0.155 OA
BRANCH  17  20
ATOM     20  C   LIG    1        3.828  -0.850   0.864  0.00  0.00    +0.189 C 
BRANCH  20  21
ATOM     21  C   LIG    1        4.644  -0.406  -0.346  0.00  0.00    +0.027 C 
BRANCH  21  22
ATOM     22  C   LIG    1        4.932  -1.550  -1.335  0.00  0.00    -0.016 C 
ATOM     23  C   LIG    1        5.790  -2.654  -0.716  0.00  0.00    +0.007 C 
ATOM     24  C   LIG    1        5.624  -0.996  -2.582  0.00  0.00    +0.007 C 
ENDBRANCH  21  22
ENDBRANCH  20  21
ENDBRANCH  17  20
ENDBRANCH  15  17
ENDBRANCH   5  15
BRANCH   1  25
ATOM     25  O   LIG    1       -0.446  -0.804  -1.544  0.00  0.00    -0.420 OA
BRANCH  25  28
ATOM     26  C   LIG    1       -2.318  -0.299  -3.628  0.00  0.00    +0.047 C 
ATOM     27  C   LIG    1       -2.564  -1.306  -2.543  0.00  0.00    -0.005 A 
ATOM     28  C   LIG    1       -1.627  -1.507  -1.519  0.00  0.00    +0.170 A 
ATOM     29  C   LIG    1       -1.861  -2.463  -0.527  0.00  0.00    +0.166 A 
ATOM     30  F   LIG    1       -0.943  -2.691   0.424  0.00  0.00    -0.202 F 
ATOM     31  C   LIG    1       -3.041  -3.198  -0.514  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -3.992  -2.987  -1.510  0.00  0.00    +0.003 A 
ATOM     33  C   LIG    1       -3.754  -2.049  -2.520  0.00  0.00    +0.007 A 
ENDBRANCH  25  28
ENDBRANCH   1  25
TORSDOF 8