REMARK  Name = BDB015471
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1        0.394  -0.126   1.009  0.00  0.00    +0.145 A 
ATOM      2  N   LIG    1        0.442   0.405  -0.213  0.00  0.00    -0.178 NA
ATOM      3  C   LIG    1       -0.392  -0.142  -1.111  0.00  0.00    +0.326 A 
ATOM      4  N   LIG    1       -1.194  -1.191  -0.889  0.00  0.00    -0.194 NA
ATOM      5  C   LIG    1       -1.181  -1.713   0.354  0.00  0.00    +0.081 A 
ATOM      6  C   LIG    1       -0.384  -1.203   1.357  0.00  0.00    +0.073 A 
ENDROOT
BRANCH   5   7
ATOM      7  C   LIG    1       -2.080  -2.869   0.600  0.00  0.00    +0.017 A 
ATOM      8  C   LIG    1       -3.288  -2.882   0.005  0.00  0.00    +0.098 A 
ATOM      9  N   LIG    1       -4.194  -3.914   0.188  0.00  0.00    -0.317 N 
ATOM     10  C   LIG    1       -5.479  -3.828  -0.488  0.00  0.00    +0.152 C 
ATOM     11  C   LIG    1       -3.925  -5.013   1.000  0.00  0.00    +0.254 A 
ATOM     12  O   LIG    1       -4.712  -5.935   1.203  0.00  0.00    -0.267 OA
ATOM     13  C   LIG    1       -2.571  -5.031   1.643  0.00  0.00    +0.015 A 
ATOM     14  C   LIG    1       -2.242  -6.225   2.482  0.00  0.00    +0.049 C 
ATOM     15  C   LIG    1       -1.726  -4.008   1.433  0.00  0.00    +0.020 A 
ENDBRANCH   5   7
BRANCH   1  16
ATOM     16  N   LIG    1        1.305   0.419   1.941  0.00  0.00    -0.204 N 
ATOM     17  H   LIG    1        1.421  -0.068   2.827  0.00  0.00    +0.175 HD
BRANCH  16  18
ATOM     18  S   LIG    1        1.237   2.073   2.199  0.00  0.00    +0.044 S 
ATOM     19  O   LIG    1        1.931   2.278   3.455  0.00  0.00    -0.155 OA
ATOM     20  O   LIG    1       -0.130   2.522   2.047  0.00  0.00    -0.155 OA
BRANCH  18  21
ATOM     21  C   LIG    1        2.252   2.768   0.894  0.00  0.00    +0.188 C 
BRANCH  21  22
ATOM     22  C   LIG    1        3.657   2.182   0.852  0.00  0.00    +0.024 C 
BRANCH  22  24
ATOM     23  C   LIG    1        4.714   4.175  -0.346  0.00  0.00    +0.004 C 
ATOM     24  C   LIG    1        4.476   2.673  -0.344  0.00  0.00    -0.002 C 
ENDBRANCH  22  24
ENDBRANCH  21  22
ENDBRANCH  18  21
ENDBRANCH  16  18
ENDBRANCH   1  16
BRANCH   3  25
ATOM     25  O   LIG    1       -0.409   0.346  -2.411  0.00  0.00    -0.418 OA
BRANCH  25  26
ATOM     26  C   LIG    1       -0.006   1.648  -2.551  0.00  0.00    +0.202 A 
ATOM     27  C   LIG    1        1.196   1.928  -3.189  0.00  0.00    +0.168 A 
ATOM     28  F   LIG    1        1.972   0.931  -3.638  0.00  0.00    -0.202 F 
ATOM     29  C   LIG    1        1.621   3.245  -3.361  0.00  0.00    +0.042 A 
ATOM     30  C   LIG    1        0.829   4.296  -2.896  0.00  0.00    +0.006 A 
ATOM     31  C   LIG    1       -0.390   4.023  -2.271  0.00  0.00    +0.042 A 
ATOM     32  C   LIG    1       -0.803   2.702  -2.109  0.00  0.00    +0.168 A 
ATOM     33  F   LIG    1       -1.984   2.457  -1.525  0.00  0.00    -0.202 F 
ENDBRANCH  25  26
ENDBRANCH   3  25
TORSDOF 8