[O:1]=[C:2]!@;-[O:3]~[CH0:4]	-1 78.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([N])!@;-[O:3]~[C:4]	-1 79.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]!@;-[O:3]~[C:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]!@;-[O:3]~[!#1:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][O:2]!@;-[c:3]~[*:4]	1 0.0 1 0.8 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][O:2]!@;-[CX3:3]~[*:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[$(C=O):1][O:2]!@;-[CH1:3][H:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][O:2]!@;-[CH2:3]~[C:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[H:1][CX4H1:2]!@;-[O:3][CX4:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][CH2:2]!@;-[O:3][CX4:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[*:1][CX4:2]!@;-[O:3][$([CX3](=[!O])):4]	1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1][CX4:2]!@;-[O:3][CX4:4]	1 0.0 1 0.0 1 8.8 1 0.0 1 0.0 1 0.0
[*:1][CX4:2]!@;-[O:3][CX4:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[O:3][S:4]	1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH0])!@;-[O:3][S:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[O:3][S:4]	1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[O:3][c:4]	1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0
[cH1:1][c:2]([cH0])!@;-[O:3][c:4]	1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[O:3][c:4]	1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[O:3][P:4]	1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[O:3][p:4]	1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0
[cH:1][c:2]([cH])!@;-[O:3][$(C([F])([F])[F]):4]	1 0.0 1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[O:3][CX4H0:4]	1 0.0 1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]([a])!@;-[O:3][CX4H0:4]	1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0
[cH1,n:1][c:2]!@;-[O:3][CRH1:4]	1 0.0 -1 5.4 1 0.0 1 0.0 1 0.0 1 0.0
[cH1,n:1][c:2]!@;-[O:3][CH1:4]	1 0.0 -1 7.2 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c:2]([cH0])!@;-[O:3][CX4H0:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([nX2])!@;-[O:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2:1][c:2]([nX2])!@;-[O:3][C:4]	1 0.0 -1 44.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2:1][c:2]([nX3])!@;-[O:3][C:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([nX3])!@;-[O:3][C:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([nX2])!@;-[O:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]([CX3])):1][c:2]([cH1])!@;-[O:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2](cO)!@;-[O:3][C:4]	-1 61.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(cO):1][c:2](cO)!@;-[O:3][C:4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[O:3][C:4]	1 0.0 1 6.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[O:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[O:3][C:4]	1 0.0 -1 19.5 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[O:3][CX3H0:4]	1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0
[aH0:1][c:2]!@;-[OX2:3][!#1:4]	1 0.0 -1 7.2 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H0:2]!@;-[OX2:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[H:1][CX4H1:2]!@;-[OX2:3][!#1:4]	-1 5.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2:2]!@;-[OX2:3][c:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[c:1][CX4H2:2]!@;-[OX2:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2:2]!@;-[OX2:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[c:1][CX4H2:2]!@;-[OX2:3][c:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[OX2:3][c:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[OX2:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[c:1][CX4H2:2]!@;-[OX2:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2:2]!@;-[OX2:3][!#1:4]	1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[OX2:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[OX2:3][!#1:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([CX3]=O):1][NX3H0:2](C)!@;-[CX4H2:3][C:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([CX3]=O):1][NX3H1:2]!@;-[CX4H2:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NX3H0:2]!@;-[CX4H2:3][!#1:4]	1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NX3H1:2]!@;-[CX4H2:3][!#1:4]	1 17.9 -1 -13.3 1 9.2 1 4.7 -1 -2.3 -1 -0.9
[$(S(=O)(=O)):1][NX3H0:2]!@;-[CX4H1:3][H:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NX3H1:2]!@;-[CX4H1:3][H:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1:2]!@;-[c:3][nX2:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH0:2]!@;-[c:3]([cH1])[cH1:4]	1 0.0 1 13.3 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1:2]!@;-[c:3]([cH1])[cH1:4]	1 0.0 1 0.0 1 0.0 1 0.9 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH0:2]!@;-[c:3]([cH1])[cH0:4]	1 0.0 1 50.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1:2]!@;-[c:3]([cH1])[cH0:4]	1 1.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH0:2]!@;-[c:3]([cH0])[cH0:4]	1 0.0 1 17.8 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1:2]!@;-[c:3]([cH0])[cH0:4]	1 0.0 1 10.6 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][N:2]!@;-[c:3][a:4]	1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0
[O-:1][N+:2](=O)!@;-[c:3]([cH,nX2H0])[cH,nX2H0:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[O-:1][N+:2](=O)!@;-[c:3]([cH0])[cH,nX2H0:4]	-1 -0.2 1 -5.7 1 -0.2 -1 -3.2 1 0.1 1 -1.3
[O-:1][N+:2](=O)!@;-[c:3]([cH0])[cH0:4]	-1 -0.4 1 0.3 1 -0.1 -1 0.6 1 -0.1 -1 0.2
[O-:1][N+:2](=O)!@;-[c:3][a:4]	1 0.0 -1 11.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[NX3H1:3][C,c:4](~[N,n])(~[N,n])	1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[NX3H1:3][C,c:4](~[N,n])(~[N,n])	1 15.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([nX2H0])!@;-[NX3H1:3][C,c:4](~[N,n])(~[N,n])	1 40.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[NX3H1:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c:2]([nX2H0])!@;-[NX3H1:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c:2]([nX3H1])!@;-[NX3H1:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 27.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a:2]!@;-[NH1:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][NH:2]!@;-[C:3](=[NH2:4])[NH2]	1 0.0 -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0
[NH2][C:1](=[NH2])[NH:2]!@;-[CH2:3][C:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[NX2:3]=[$(C([NX3])n):4]	-1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 1 0.0
[nX2:1][c:2]!@;-[NX2:3]=[$(C([NX3])N):4]	1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[NX2:3]=[$(C([NX3])N):4]	-1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 1 0.0
[cH1:1][c:2]!@;-[NX2:3]=[$(C([NX3])N):4]	1 -0.4 -1 -0.9 1 -0.4 1 1.1 1 -0.2 1 -0.1
[O:1]=[C:2]([NH1])!@;-[NX3H1:3](C=O)[H:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]!@;-[NX3H1:3](C=O)[H:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]!@;-[NX3:3](C=O)[*:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX3:3]=[NX2:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[CX3:3]=[*H0:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[CX3:3]=[*H1:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX3:3]=[*H2:4]	1 0.0 -1 68.5 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX3:3]=[*H1:4]	1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX3:3]=[*H0:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[CX3H1:3]=[*:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX3H1:3]=[*:4]	1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3H0:2]!@;-[CX4H2:3][$([c]([cH,nX2H0])[cH,nX2H0]):4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX4H2:3][$([c]([cH,nX2H0])[cH,nX2H0]):4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[$(C=O):1][NX3H0:2]!@;-[CX4H2:3][!#1:4]	1 0.0 1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX4H2:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[CX4H1:3][H:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX4H1:3][H:4]	-1 5.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[CX4H0:3][C:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[CX4H0:3][C:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3:2]!@;-[!#1:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0
[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1:2]!@;-[c:3]([nH1])[nH0:4]	1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1:2]!@;-[c:3]([nH0])[cH1:4]	1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3H1:2]!@;-[$([a]([nH0,o])):3][cH1:4]	-1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1:2]!@;-[c&r6:3][nH0&r6:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3H1:2]!@;-[c:3]([cH])[nX2H0:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[c:3]([s,o])[n:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[c:3]([s,o])[n:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3:2]!@;-[a:3](s)[a:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3:2]!@;-[a:3][nH:4]	-1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0]Cl)[cH:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0]F)[cH:4]	-1 11.4 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3:2]!@;-[$([a]([cH1])):3][$([aH0](!@O)):4]	1 38.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3:2]!@;-[a:3][aH0:4]	1 0.0 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[c:3]([cH1])[cH1:4]	1 0.0 -1 2.1 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[c:3]([cH1])[cH1:4]	1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[c:3]([cH0])[cH:4]	1 0.0 1 2.4 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0])[cH:4]	-1 9.7 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0:2]!@;-[c:3]([cH0])[cH0:4]	1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0])[cH0:4]	1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0
[O,S:1]=[C:2]([$([NX3H1]),$([NX3H2])])!@;-[$([NX3]c[nH0]):3][H:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]!@;-[$([NX3](c([nH1])n)):3][H:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2](c)!@;-[$([NX3](c([nX2H0])([nX2H0]))):3][H:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]([$([NX3H1]C)])!@;-[NX3H1:3][!#1:4]	-1 51.7 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([!$([NH1])])!@;-[NX3H1:3]([H:4])[$(c([nX2H0])([nX2H0]))]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O,S:1]=[C:2]([$([NX3H1]),$([NX3H2])])!@;-[$([NX3](cn)):3][H:4]	1 0.0 -1 50.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]!@;-[NX3H0:3]([a:4])[A]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2](a)!@;-[NX3H0:3][!#1:4]	1 0.0 -1 13.9 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]!@;-[NX3H0:3][!#1:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]!@;-[NX3H1:3][!#1:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CH0:1][NX3:2]([CH0])!@;-[c:3][a:4]	1 0.0 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[CH0:1][NX3:2]([CH1])!@;-[c:3][a:4]	1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0
[cH1,nX2H0:1][c:2]([cH1,nX2H0])!@;-[NX3&r:3][*:4]	1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[NX3H1:3][$([CX4&r]([C;r])([C;r])):4]	1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[NX3:3][CX4:4]	1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH,nX2H0])!@;-[NX3H1:3][CX4:4]	1 73.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH,nX2H0])!@;-[NX3H0:3][CX4:4]	1 0.0 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[NX3:3][CX4:4]	1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0
[c:1][c:2](c)!@;-[NX3:3][CX4:4]	1 0.0 -1 0.5 1 0.0 -1 0.8 1 0.0 1 -0.6
[cH1:1][c:2]([cH1])!@;-[NX3:3][a:4]	1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH0])!@;-[NX3:3][a:4]	1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[NX3:3][a:4]	1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][a:2]!@;-[NX3H0:3][$([CX3]=O):4]	1 0.0 1 2.3 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][a:2]!@;-[NX3H1:3][$([CX3]=O):4]	-1 -1.6 -1 -0.6 1 0.6 1 0.0 -1 0.1 1 -0.5
[nX2H0:1][a:2]([nX2H0])!@;-[NX3H0:3][$([CX3]=O):4]	1 72.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][$(a([!nX2H0])([nX2H0])!@;-[NX3H1]):2]!@[NX3H1:3][$([CX3](a)=O):4]	1 72.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][a:2]!@;-[NX3H1:3][$([CX3]=O):4]	1 0.0 -1 34.4 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a:2]!@;-[NX3H1:3][$([CX3]=O):4]	1 0.0 -1 3.1 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a:2]!@;-[NX3:3][CX4H0:4]	1 0.0 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0
[a:1][a:2]!@;-[NX3:3][!#1:4]	1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6
[O:1]=[CX3:2]!@;-[nX3:3]([aH0:4])([aH0])	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]!@;-[nX3:3][aH1:4]	1 0.0 -1 18.7 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][CX3:2](=S)!@;-[NX3:3][a:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX3:2](=S)!@;-[NX3H0:3][!#1:4]	1 0.0 -1 22.5 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX3:2](=S)!@;-[NX3H1:3][!#1:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CH2:2]!@;-[n:3][cH0:4]	1 0.0 1 6.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CH2:2]!@;-[n:3][a:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][n:2]!@;-[CX3H0:3]~[$([n,N](-a)):4]	1 0.0 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0
[CX4:1][CX4H2:2]!@;-[NX3:3][CX4:4]	1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7
[C:1][CX4H2:2]!@;-[NX3:3][C:4]	1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7
[C:1][CX4:2]!@;-[NX3:3][C:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[NX3H1:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[NX3:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H1:2]!@;-[NX3:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[NX3:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][$(S(=O)=O):2]!@;-[nX3:3]([aH1])[aH1:4]	1 0.0 1 20.5 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][$(S(=O)=O):2]!@;-[nX3:3][aH0:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][S:2](=O)(=O)!@;-[NX2H0-:3]-[*:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[*:1][$(S(=O)=O):2]!@;-[NX3H0&r:3][*:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[C:1][$(S(=O)=O):2]!@;-[NX3H1:3][c:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[C:1][$(S(=O)=O):2]!@;-[NX3H0:3][c:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O):2]!@;-[NX3H1:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O):2]!@;-[NX3H0:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O):2]!@;-[NX3H1:3][c:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O):2]!@;-[NX3H0:3][c:4]	1 0.0 1 4.1 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][$(S(=O)=O):2]!@;-[NX3H1:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[C:1][$(S(=O)=O):2]!@;-[NX3H0:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[*:1][$(S(=O)=O):2]!@;-[NX3H1:3][*:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[*:1][$(S(=O)=O):2]!@;-[NX3H0:3][*:4]	1 0.0 1 3.7 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX3:2]!@;-[SX2:3][!#1:4]	1 0.0 -1 2.5 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[SX2:3][!#1:4]	-1 -0.8 -1 -0.8 -1 -1.5 -1 0.4 1 -0.1 -1 0.3
[!#1:1][CX3:2]!@;-[SX3:3][!#1:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[SX3:3][!#1:4]	1 0.0 1 0.0 1 10.4 1 0.0 1 0.0 1 0.0
[!#1:1][CX3:2]!@;-[SX4:3][!#1:4]	1 0.0 1 3.8 1 0.0 1 0.0 1 0.0 1 0.0
[H:1][CX4H1:2]!@;-[SX4:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[SX4:3][!#1:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[aH1:1][c:2]([aH1])!@;-[SX2:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 0.0
[aH1:1][c:2]([aH0])!@;-[SX2:3][*R:4]	1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 0.0
[aH1:1][c:2]([aH0])!@;-[SX2:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 0.0
[aH0:1][c:2]([aH0])!@;-[SX2:3][!#1:4]	1 -0.2 1 0.4 1 0.0 -1 1.9 1 0.0 1 -1.1
[!#1:1][c:2]!@;-[SX2:3][!#1:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][c:2]!@;-[SX3:3][!#1:4]	1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0
[aH1:1][c:2]([aH1])!@;-[SX4:3][!#1:4]	1 0.0 1 1.5 1 0.0 1 0.0 1 0.0 1 0.0
[aH0:1][c:2]([aH1])!@;-[SX4:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[aH0:1][c:2]([aH0])!@;-[SX4:3][!#1:4]	1 0.0 1 3.3 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]([NH1])!@;-[CH2:3][CX3:4]=O	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]([NH1])!@;-[CH2:3][C:4]	-1 8.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([CX3]([C])([H])):1]=[CX3:2]([C])!@;-[CH2:3][C:4]	1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0
[$([CX3]([C])([H])):1]=[CX3:2]([H])!@;-[CH1:3](C)[C:4]	1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0
[$([CX3]([C])([H])):1]=[CX3:2]([H])!@;-[CH2:3][C:4]	1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0
[N:1][C:2](=O)!@;-[CX4H2:3][CX4H2:4]	1 4.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
N[C:2](=[O:1])!@;-[CH2:3][N:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[CX4H1:3][H:4]	1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0
[CX3H2:1]=[CX3:2]!@;-[CX3:3]=[C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3:2]!@;-[CH2:3][OX2:4]	1 0.0 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3:2]!@;-[CH1:3](C)[C:4]	1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3:2]!@;-[CH2:3][C:4]	1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3:2]!@;-[CH2:3][c:4]	1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3:2]!@;-[CH2:3][!#1:4]	1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2](O)!@;-[CX3:3]([$([NH1,NH2,CH2])])=[O:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]!@;-[CX3:3]=[O:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3R:1]=[CX3R:2]!@;-[CX3:3]=[CX3:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3H0:2]!@;-[CX3:3]=[CX3H0:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3H0:2]!@;-[CX3H0:3]=[CX3:4]	1 0.0 1 1.5 1 0.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3:2]!@;-[CX3H0:3]=[CX3:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3H0:2]!@;-[CX3:3]=[CX3:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3:2]!@;-[CX3:3]=[CX3:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[*^2:1]~[C^2:2]([!H])!@;-[C^2:3]~[*^2:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[*^2:1]~[C^2:2]!@;-[C^2:3]~[*^2:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3:2]!@;-[CX4&r3:3]!@[!#1:4]	-1 -0.7 -1 0.5 1 -0.3 -1 0.3 -1 -0.2 -1 0.2
[O:1]=[CX3:2]!@;-[CX4H1&r3:3][H:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2:2]!@;-[CX4H2:3][N&r:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2:2]!@;-[CX4H2:3][N:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4:2]!@;-[CX4:3][N:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2:2]!@;-[CX4H2:3][OX2:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4:2]!@;-[CX4:3][OX2:4]	1 0.0 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4&r:2]!@;-[CX4&r:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[CX4H2:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[CX4:3][!#1:4]	1 0.0 1 0.0 1 7.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2:2]!@;-[CX3:3]([$([NX3H1,NX3H2])])=[O:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[OH1:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0 1 0.0
[NH1:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[N:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2:2]!@;-[CX3:3]=[O:4]	1 -1.0 1 -0.5 1 -0.2 1 -0.3 1 0.0 1 -0.3
[c:1][CX4H2:2]!@;-[CX3:3]=[O:4]	-1 0.9 1 -0.3 1 -0.2 1 -0.5 -1 0.1 1 0.2
[!#1:1][CX4H2:2]!@;-[CX3:3]=[O:4]	1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6
[c:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0
[C:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[CX3:3]=[O:4]	1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0
[c:1][CX4:2]!@;-[CX3:3][C:4]	1 0.0 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0
[C:1][CX4:2]!@;-[CX3:3][c:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[c:1][CX4:2]!@;-[CX3:3][c:4]	-1 -4.4 1 4.0 -1 -3.9 -1 -1.0 1 0.6 -1 -0.4
[C:1][CX4:2]!@;-[CX3:3][C:4]	1 0.0 1 0.0 1 1.5 1 0.0 1 0.0 1 0.0
[!#1:1][CX4:2]!@;-[CX3H0:3][!#1:4]	1 0.0 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0
[H:1][CX4H1:2]!@;-[CX3:3][!#1:4]	1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2:2]!@;-[CX3:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0
[$([cH0]([$([NX3H2]),$([NX3H1])])):1][a:2]!@;-[a:3][nX2:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0:1][c&r6:2]([nH0])!@;-[c&r6:3]([nH0])[nH0:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0&r6:1][c&r6:2]([nH0&r6])!@;-[c&r6:3]([cH1&r6])[nH0&r6:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0&r6:1][c&r6:2]([nH0&r6])!@;-[c&r6:3]([cH1&r6])[cH1&r6:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c:2]!@;-[c:3][$(c!@c):4]	1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3
[cH0:1][c:2]([cH0])!@;-[c:3]([cH0:4])[cH0]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[c:3]([cH0:4])[cH1]	1 0.0 1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[c:3]([cH0:4])[cH1]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[c:3]([cH1:4])[cH1]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1]	1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1]	-1 -0.7 1 -8.0 1 0.0 1 4.4 1 0.0 1 -1.5
[nX2H0:1][c:2]!@;-[c:3][nX3H1:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c:2]([!nX2H0])!@;-[c:3]([!nX2H0])[nX2H0:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][$(c([nX2H0])(a(a)(a))!@;-c[nX2H0]):2]!@[c:3][nX2H0:4]	1 30.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][$([c&r6](c[OH])):2]!@;-[$([c&r6](c[OH])):3][nX2H0:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c:2]!@;-[c:3][s,o,nX3H1:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[c:3][nX2H0:4]	1 0.0 1 1.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[c:3]([cH0])[nX2H0:4]	-1 0.9 -1 -1.0 1 -0.8 -1 0.2 -1 0.3 1 -0.2
[c:1][c:2]!@;-[c:3]([cH0])[nX2H0:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[c:1][c:2]([cH0])!@;-[c:3][nX2H0:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]!@;-[c:3]([cH1])[nX2H0:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c&r5:2]!@;-[c&r5:3][c:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c&r6:2]!@;-[c&r5:3][c:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[c:1][c&r6:2]!@;-[c&r6:3][cH0:4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c&r6:2]!@;-[c&r6:3][c:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[c:1][c:2]!@;-[c:3][c:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[nX2&r6:1][cH0&r6:2]([cH1&r6])!@;-[CX4H2:3][O!H:4]	1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H0:3][a:4]	1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H0:3][N,O,S:4]	1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H0:3][CX3:4]	1 0.0 1 0.0 1 12.5 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H0:3][CX4:4]	1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H0:3][*:4]	1 0.0 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H2:3][a:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c:2]!@;-[CX4H2:3][CX3:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH1:1][c:2]([cH1])!@;-[CX4H2:3][$([CX4H1]C(=O)O):4]	1 0.0 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[CX4H2:3][CX4:4]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H2:3][CX4:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c:2]!@;-[CX4H2:3][N,O,S:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c:2]!@;-[CX4H2:3][!#1:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c:2]!@;-[CX4H1:3][a:4]	1 0.9 1 1.2 1 0.6 1 0.4 1 0.0 1 0.1
[cH0:1][c:2]!@;-[CX4H1:3][CX4:4]	1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H1:3][CX3:4]	1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H1:3][N,O,S:4]	1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0
[cH0:1][c:2]!@;-[CX4H1:3][H:4]	1 0.0 -1 4.3 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H0:3][a:4]	1 0.0 -1 -0.3 -1 -0.1 1 0.1 1 0.0 -1 0.1
[a:1][c:2]!@;-[CX4H0:3][CX3:4]	1 0.0 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H0:3][CX4:4]	1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H0:3][N,O:4]	1 0.0 -1 0.8 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H2:3][a:4]	1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H2:3][CX3:4]	1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0
[n,o,s:1][c:2]!@;-[CX4H2:3][CX4:4]	1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H2:3][!#1:4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H1:3][N,O:4]	1 0.0 1 0.0 1 0.0 1 0.5 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H1:3][a:4]	1 0.0 1 0.6 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[CX4H1:3][H:4]	1 0.0 -1 0.7 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c:2]!@;-[C:3](=[N:4])(-[NH1,NH2])	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[C:3](=[$([N][CX4]):4])([$(N[CX4])])	1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[C:3](=[$([NH0][CX4]):4])(-N)	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[C:3](=[$([N][!#1]):4])([$(N(C)[!#1])])	1 0.0 -1 0.6 1 0.0 1 0.3 1 0.0 -1 -0.1
[a:1][c:2]!@;-[C:3](=[$([N][!#1]):4])([$(N(C)~[!#1])])	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[C:3](=[N:4])(-N)	1 0.0 -1 0.6 1 0.0 1 0.3 1 0.0 -1 -0.1
[O:1]=[C:2]([O-])!@;-[c:3][$(aC(=O)(O)):4]	1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3][nX3H1:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3][nX2H0:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3]([cH0])[cH0:4]	1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[$([cH0][NH1,NH2]):4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[cH0:4]	1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[cH1:4]	1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C:2]([O-])!@;-[c:3][a:4]	1 0.0 -1 25.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([c]([NH1,NH2])):1][c:2]!@;-[CX3:3]([!O])=[O:4]	-1 14.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(a[OH1]):1][a:2]!@;-[CX3:3]([NX3H0,CX4H0,c])=[O:4]	-1 14.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(a[NH1,NH2]):1][a:2]!@;-[CX3:3]([NX3H0,CX4H0,c])=[O:4]	-1 36.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[CX3:3](c)=[O:4]	1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[CX3:3](c)=[O:4]	-1 -0.1 -1 2.4 1 -0.4 -1 -1.0 1 0.1 -1 -0.5
[a:1][a:2]!@;-[CX3:3](a)=[O:4]	-1 8.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](=O)):1][c:2]([cH1])!@;-[CX3:3]([NX3H1,NX3H2])=[O:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0&r6:1][c&r6:2]([cH1&r6])!@;-[C:3]([NH1,NH2])=[O:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[s:1][c:2]!@;-[C:3]([NH1])=[O:4]	1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]Cl):1][c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4]	1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3
[$([cH0]F):1][c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0][OH0]):1][c:2]([cH1])!@;-[C:3](=O)[NH1:4]	-1 60.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0][OH1]):1][c:2]([cH1])!@;-[C:3](=O)[NH1:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 1.2
[cH0:1][c:2]([cH1])!@;-[CX3:3]([NX3H0])=[O:4]	1 0.0 1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[C:3]([NH1,NH2])=[O:4]	1 0.0 -1 1.6 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c:2]!@;-[C:3]([NH0])=[O:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 1.2
[a:1][c:2]!@;-[C:3]([NH1,NH2])=[O:4]	1 0.0 -1 2.4 1 0.0 1 0.0 1 0.0 1 0.0
[s:1][c:2]([aX2,cH1])!@;-[CX3:3](O)=[O:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[s:1][c:2]([aX2,cH1])!@;-[CX3:3]=[O:4]	-1 60.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](F)):1][c:2]([cH1])!@;-[CX3:3]([O,N])=[O:4]	1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]F):1][c:2]([cH1])!@;-[CX3:3]=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](Cl)):1][c:2]([cH1])!@;-[CX3:3]([CX3H])=[O:4]	1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0
[$([cH0](Cl)):1][c:2]([cH1])!@;-[CX3H:3]=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](Cl)):1][c:2]([cH1])!@;-[CX3:3](O)=[O:4]	1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 0.0
[nX3H1:1][a:2]!@;-[CX3:3]=[O:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c:2]([cH1])!@;-[CX3H1:3]=[O:4]	1 66.5 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0&r6:1][c&r6:2]([c&r6])!@;-[CX3:3]([!O])=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][a:2]([nX2H0])!@;-[CX3:3]=[O:4]	1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]!@;-[*^2]):1][c:2]([cH1])!@[CX3:3]=[O:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH1])!@;-[CX3:3]=[O:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[CX3:3]=[O:4]	1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[CX3:3]([CX3H0])=[O:4]	1 0.0 -1 5.9 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[CX3:3]=[O:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a:2]!@;-[CX3:3]=[O:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([nX2])!@;-[CX3:3]=[NX3:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([nX3H1])!@;-[CX3:3]=[NX2:4]	1 97.4 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([nX2])!@;-[CX3:3]=[NX2:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([$([cH0][OH1])])!@;-[CX3:3]=[NX2:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH0])!@;-[CX3x0:3]=[NX2:4]	1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c:2]([cH1])!@;-[CX3:3]=[NX2:4]	1 0.0 -1 9.5 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c:2]([cH0])!@;-[CX3!r:3]=[NX2!r:4]	1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6
[a:1][c:2]!@;-[CX3:3]=[CX3H0:4]	1 0.0 -1 0.7 1 0.0 1 0.6 1 0.0 1 -0.5
[a:1][a:2]!@;-[CX3:3]=[CX3H2:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a:2]!@;-[CX3:3]=[CX3H1:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[*:1][SX2:2]!@;-[SX2:3][*:4]	1 0.0 1 12.9 1 0.0 1 0.0 1 0.0 1 0.0
[*:1][X3,X2:2]=[X3,X2:3][*:4]	1 0.0 -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0
[x3;r{-8}:1]@;~[A;x3;r3:2]@;-[A;x2;r3:3]@;~[!#1;r{-8}:4]	1 0.0 1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{-8}:1]@;~[A;r3:2]@;-[A;r3:3]@;~[!#1;r{-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{-4}:1]1@[C;r{-4}:2]@;-[C;r{-4}:3]@[!#1;r{-4}:4]1	-1 30.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{-4}:1]@[A;r{-4}:2]@;-[!#1;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 2.0
[!#1;r{5-8}:1]@[C^2;r{5-8}:2]@;-[C^2;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r5:1]@;=,:[C^2;r5:2]@;-[C;r5:3]@[!#1;r5:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 15.0
[!#1;r{5-6}:1]@;=,:[C^2;r{5-6}:2]@;-[C;r{5-6}:3]@[!#1;r{5-6}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[!#1;r{5-8}:1]@;=,:[C^2;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 5.0
[!#1;r{5-8}:1]@[C^2;r5:2]@;-[C;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C^2;r{5-6}:2]@;-[C;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C^2;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[!#1;R3;r{5-8}:1]@[CX4;R2;r{5-8}:2]@;-[CX4;R2;r{5-8}:3]@[!#1;R3;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;R2;r5:1]@[CX4;R1;r5:2]@;-[CX4;R1;r5:3]@[!#1;R2;r5:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[!#1;R2;r{5-6}:1]@[CX4;R1;r{5-6}:2]@;-[CX4;R1;r{5-6}:3]@[!#1;R2;r{5-6}:4]	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1]1@[x3;r5:1]@[CX4;x2;r5:2]@;-[CX4;x3;r5:3]@[!#1;r5:4]1	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[!#1]1@[x3;r5:1]@[CX4;r5:2]@;-[CX4;r5:3]@[x3;r5:4]1	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[!#1]1@[x3;r{5-6}:1]@[CX4;r5:2]@;-[CX4;r5:3]@[x3;r{5-6}:4]@[!#1]1	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[!#1]1@[x3;C^2,c,r3;r{5-6}:1]@[CX4;r{5-6}:2]@;-[CX4;r{5-6}:3]@[x3;r{5-6}:4]@[!#1]1	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1]1@[x3;r{5-6}:1]@[CX4;r{5-6}:2]@;-[CX4;r{5-6}:3]@[x3;r{5-6}:4]@[!#1]1	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[CX4;r{5-7}:1]1@[CX4;r{5-7}:2]@;-[CX4;x3;r{5-7}:3]@[!#1;r{5-7}:4]@[!#1]@[!#1]@[!#1]1	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[CX4;r{5-8}:1]1@[CX4;r{5-8}:2]@;-[CX4;x3;r{5-8}:3]@[!#1;r{5-8}:4]@[!#1]@[!#1]@[!#1]@[!#1]1	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[C^2,a;r{5-8}:1]@[CX4;x2;r5:2]@;-[CX4;x2;r5:3]@[!#1;r{5-8}:4][C^2,a]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[!#1;r{5-8}:1]@[CX4;x3;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1]1@[!#1;R1;r5:1]@[CX4;R2;r5:2]@;-[CX4;R2;r5:3]@[!#1;R1;r5:4]1	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[C^2,a;r{5-8}][C^2,a;r{5-8}:1]@[CX4;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r5:1]@[CX4;r5:2]@;-[CX4;r5:3]@[!#1;r5:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[C^2,c,x4;r{5-8}:1]@[CX4;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[CX4;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 30.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C;r5:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 15.0
[!#1;r{5-8}:1]@[C;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 3.0 1 0.0 1 0.0
[a;r5:1]@[c;r5:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[a;r{5-6}:1]@[c;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[a;r{5-8}:1]@[c;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 10.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C^2;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[NX2;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 5.0
[!#1;r{5-8}:1]@[CX4;r5:2]@;-[ND3;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[C;r{5-8}:4]=O	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[C^2,c,r5;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;r{5-8}:4]@[C^2,c,r5;r{5-8}]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;!#6;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[C^2,c;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 10.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]([C^2,c])[!#1;r{5-8}:4]	1 0.0 1 0.0 1 30.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[ND3;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 30.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[ND3;r{5-8}:3]@[C;r{5-8}:4]=O	1 0.0 1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[ND3;r{5-8}:3](C=O)[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[ND3;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C^2,c;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 8.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r5:2]@;-[O;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[O;r{5-6}:3]@[C^2,c;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 30.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 10.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[C^2,c;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 8.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[CX4;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[C;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[NX2;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1^2,a;r{5-8}:1]@[N;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 3.0
[!#1;R2,R3;r{5-8}:1]@[N;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;R2,R3;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[N;r5:2]@;-[N;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[N;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[NX2;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	-1 30.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;R2,R3;r{5-8}:1]@[N;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;R2,R3;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@[N;r5:2]@;-[O;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 3.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[NX2;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 10.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]	-1 30.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[N;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 5.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 3.0
[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[S;r{5-8}:3]@;=,:[!#1;r{5-8}:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[O;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[O;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 10.0 1 10.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[O;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[O;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[S;r5:2]@;-[S;r5:3]@[!#1;r{5-8}:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[S;r{5-6}:2]@;-[S;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[S;r{5-8}:2]@;-[S;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[S;r5:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[S;r{5-6}:2]@;-[a;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[S;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[C^2,c;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 10.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r5:2]@;-[CX4;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-6}:2]@;-[CX4;r{5-6}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 20.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[C;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[NX2;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[N;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@;=[P;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 20.0
[!#1;r{5-8}:1]@[P;r5:2]@;-[O;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-6}:2]@;-[O;r{5-6}:3]@[!#1;r{5-8}:4]	-1 10.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[O;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 5.0 1 0.0
[!#1;r{5-8}:1]@[P;r5:2]@;-[S,P;r5:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 -1 10.0 1 0.0 1 0.0
[!#1;r{5-8}:1]@[P;r{5-6}:2]@;-[S,P;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[S,P;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 1 5.0
[!#1;r{5-8}:1]@[P;r{5-8}:2]@;-[a;r{5-8}:3]@[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 10.0
[!#1;r{5-8}:1]@;~[A;r{5-8}:2]@;-[A,a;r{5-8}:3]@;~[!#1;r{5-8}:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 20.0
[C:1][C;r{9-}:2](=O)@;-[NX3H0;r:3][CX4H1:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][C;r{9-}:2](=O)@;-[NX3H1;r:3][CX4H1:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][C;r{9-}:2](=O)@;-[NX3H0;r:3][CX4H2:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[O;r{9-}:3]~[CH0:4]	-1 78.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([N])@;-[O;r{9-}:3]~[C:4]	-1 79.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[O;r{9-}:3]~[C:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[O;r{9-}:3]~[!#1:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][O;r{9-}:2]@;-[c;r{9-}:3]~[*:4]	1 0.0 1 0.8 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][O;r{9-}:2]@;-[CX3;r{9-}:3]~[*:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[$(C=O):1][O;r{9-}:2]@;-[CH1;r{9-}:3][H:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][O;r{9-}:2]@;-[CH2;r{9-}:3]~[C:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[H:1][CX4H1;r{9-}:2]@;-[O;r{9-}:3][CX4:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][CH2;r{9-}:2]@;-[O;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[*:1][CX4;r{9-}:2]@;-[O;r{9-}:3][$([CX3](=[!O])):4]	1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1][CX4;r{9-}:2]@;-[O;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 8.8 1 0.0 1 0.0 1 0.0
[*:1][CX4;r{9-}:2]@;-[O;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][S:4]	1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][S:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][S:4]	1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][c:4]	1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][c:4]	1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][c:4]	1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][P:4]	1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][p:4]	1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0
[cH:1][c;r{9-}:2]([cH])@;-[O;r{9-}:3][$(C([F])([F])[F]):4]	1 0.0 1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][CX4H0:4]	1 0.0 1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]([a])@;-[O;r{9-}:3][CX4H0:4]	1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0
[cH1,n:1][c;r{9-}:2]@;-[O;r{9-}:3][CRH1:4]	1 0.0 -1 5.4 1 0.0 1 0.0 1 0.0 1 0.0
[cH1,n:1][c;r{9-}:2]@;-[O;r{9-}:3][CH1:4]	1 0.0 -1 7.2 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][CX4H0:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([nX2])@;-[O;r{9-}:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2:1][c;r{9-}:2]([nX2])@;-[O;r{9-}:3][C:4]	1 0.0 -1 44.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2:1][c;r{9-}:2]([nX3])@;-[O;r{9-}:3][C:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([nX3])@;-[O;r{9-}:3][C:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([nX2])@;-[O;r{9-}:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]([CX3])):1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2](cO)@;-[O;r{9-}:3][C:4]	-1 61.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(cO):1][c;r{9-}:2](cO)@;-[O;r{9-}:3][C:4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[O;r{9-}:3][C:4]	1 0.0 1 6.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[O;r{9-}:3][C:4]	1 0.0 -1 19.5 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[O;r{9-}:3][CX3H0:4]	1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0
[aH0:1][c;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	1 0.0 -1 7.2 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H0;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[H:1][CX4H1;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	-1 5.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][c:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[c:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[c:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][c:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][c:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[c:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[OX2;r{9-}:3][!#1:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([CX3]=O):1][NX3H0;r{9-}:2](C)@;-[CX4H2;r{9-}:3][C:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([CX3]=O):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][C:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NX3H0;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	1 17.9 -1 -13.3 1 9.2 1 4.7 -1 -2.3 -1 -0.9
[$(S(=O)(=O)):1][NX3H0;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NX3H1;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3][nX2:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]	1 0.0 1 13.3 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]	1 0.0 1 0.0 1 0.0 1 0.9 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH0:4]	1 0.0 1 50.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH0:4]	1 1.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH0;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]	1 0.0 1 17.8 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][NH1;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]	1 0.0 1 10.6 1 0.0 1 0.0 1 0.0 1 0.0
[$(S(=O)(=O)):1][N;r{9-}:2]@;-[c;r{9-}:3][a:4]	1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0
[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3]([cH,nX2H0])[cH,nX2H0:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3]([cH0])[cH,nX2H0:4]	-1 -0.2 1 -5.7 1 -0.2 -1 -3.2 1 0.1 1 -1.3
[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3]([cH0])[cH0:4]	-1 -0.4 1 0.3 1 -0.1 -1 0.6 1 -0.1 -1 0.2
[O-:1][N+;r{9-}:2](=O)@;-[c;r{9-}:3][a:4]	1 0.0 -1 11.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[NX3H1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[NX3H1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 15.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([nX2H0])@;-[NX3H1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 40.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[NX3H1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c;r{9-}:2]([nX2H0])@;-[NX3H1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c;r{9-}:2]([nX3H1])@;-[NX3H1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 27.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a;r{9-}:2]@;-[NH1;r{9-}:3][C,c:4](~[N,n])(~[N,n])	1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][NH;r{9-}:2]@;-[C;r{9-}:3](=[NH2:4])[NH2]	1 0.0 -1 100.0 1 0.0 1 0.0 1 0.0 1 0.0
[NH2][C:1](=[NH2])[NH;r{9-}:2]@;-[CH2;r{9-}:3][C:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$(C([NX3])n):4]	-1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 1 0.0
[nX2:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$(C([NX3])N):4]	1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$(C([NX3])N):4]	-1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 1 0.0
[cH1:1][c;r{9-}:2]@;-[NX2;r{9-}:3]=[$(C([NX3])N):4]	1 -0.4 -1 -0.9 1 -0.4 1 1.1 1 -0.2 1 -0.1
[O:1]=[C;r{9-}:2]([NH1])@;-[NX3H1;r{9-}:3](C=O)[H:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[NX3H1;r{9-}:3](C=O)[H:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[NX3;r{9-}:3](C=O)[*:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[NX2:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[*H0:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[*H1:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[*H2:4]	1 0.0 -1 68.5 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[*H1:4]	1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3;r{9-}:3]=[*H0:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[CX3H1;r{9-}:3]=[*:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX3H1;r{9-}:3]=[*:4]	1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3H0;r{9-}:2]@;-[CX4H2;r{9-}:3][$([c]([cH,nX2H0])[cH,nX2H0]):4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][$([c]([cH,nX2H0])[cH,nX2H0]):4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[$(C=O):1][NX3H0;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	1 0.0 1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]	-1 5.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[CX4H0;r{9-}:3][C:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[CX4H0;r{9-}:3][C:4]	1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3;r{9-}:2]@;-[!#1;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0
[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([nH1])[nH0:4]	1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([nH0])[cH1:4]	1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3H1;r{9-}:2]@;-[$([a]([nH0,o]));r{9-}:3][cH1:4]	-1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1;r{9-}:2]@;-[c&r6;r{9-}:3][nH0&r6:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH])[nX2H0:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([s,o])[n:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([s,o])[n:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([C](=O)):1][NX3;r{9-}:2]@;-[a;r{9-}:3](s)[a:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3;r{9-}:2]@;-[a;r{9-}:3][nH:4]	-1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0]Cl)[cH:4]	-1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0]F)[cH:4]	-1 11.4 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3;r{9-}:2]@;-[$([a]([cH1]));r{9-}:3][$([aH0](!@O)):4]	1 38.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3;r{9-}:2]@;-[a;r{9-}:3][aH0:4]	1 0.0 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]	1 0.0 -1 2.1 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([cH1])[cH1:4]	1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH:4]	1 0.0 1 2.4 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH:4]	-1 9.7 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H0;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]	1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0
[$(C=O):1][NX3H1;r{9-}:2]@;-[c;r{9-}:3]([cH0])[cH0:4]	1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0
[O,S:1]=[C;r{9-}:2]([$([NX3H1]),$([NX3H2])])@;-[$([NX3]c[nH0]);r{9-}:3][H:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[$([NX3](c([nH1])n));r{9-}:3][H:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2](c)@;-[$([NX3](c([nX2H0])([nX2H0])));r{9-}:3][H:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]([$([NX3H1]C)])@;-[NX3H1;r{9-}:3][!#1:4]	-1 51.7 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([!$([NH1])])@;-[NX3H1;r{9-}:3]([H:4])[$(c([nX2H0])([nX2H0]))]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[O,S:1]=[C;r{9-}:2]([$([NX3H1]),$([NX3H2])])@;-[$([NX3](cn));r{9-}:3][H:4]	1 0.0 -1 50.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]@;-[NX3H0;r{9-}:3]([a:4])[A]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2](a)@;-[NX3H0;r{9-}:3][!#1:4]	1 0.0 -1 13.9 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]@;-[NX3H0;r{9-}:3][!#1:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]@;-[NX3H1;r{9-}:3][!#1:4]	-1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CH0:1][NX3;r{9-}:2]([CH0])@;-[c;r{9-}:3][a:4]	1 0.0 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[CH0:1][NX3;r{9-}:2]([CH1])@;-[c;r{9-}:3][a:4]	1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0
[cH1,nX2H0:1][c;r{9-}:2]([cH1,nX2H0])@;-[NX3&r;r{9-}:3][*:4]	1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX4&r]([C;r])([C;r])):4]	1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[NX3;r{9-}:3][CX4:4]	1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH,nX2H0])@;-[NX3H1;r{9-}:3][CX4:4]	1 73.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH,nX2H0])@;-[NX3H0;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[NX3;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0
[c:1][c;r{9-}:2](c)@;-[NX3;r{9-}:3][CX4:4]	1 0.0 -1 0.5 1 0.0 -1 0.8 1 0.0 1 -0.6
[cH1:1][c;r{9-}:2]([cH1])@;-[NX3;r{9-}:3][a:4]	1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH0])@;-[NX3;r{9-}:3][a:4]	1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[NX3;r{9-}:3][a:4]	1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][a;r{9-}:2]@;-[NX3H0;r{9-}:3][$([CX3]=O):4]	1 0.0 1 2.3 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][a;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]=O):4]	-1 -1.6 -1 -0.6 1 0.6 1 0.0 -1 0.1 1 -0.5
[nX2H0:1][a;r{9-}:2]([nX2H0])@;-[NX3H0;r{9-}:3][$([CX3]=O):4]	1 72.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][$(a([!nX2H0])([nX2H0])@;-[NX3H1]);r{9-}:2]!@[NX3H1;r{9-}:3][$([CX3](a)=O):4]	1 72.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][a;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]=O):4]	1 0.0 -1 34.4 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a;r{9-}:2]@;-[NX3H1;r{9-}:3][$([CX3]=O):4]	1 0.0 -1 3.1 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a;r{9-}:2]@;-[NX3;r{9-}:3][CX4H0:4]	1 0.0 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0
[a:1][a;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]	1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6
[O:1]=[CX3;r{9-}:2]@;-[nX3;r{9-}:3]([aH0:4])([aH0])	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]@;-[nX3;r{9-}:3][aH1:4]	1 0.0 -1 18.7 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][CX3;r{9-}:2](=S)@;-[NX3;r{9-}:3][a:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX3;r{9-}:2](=S)@;-[NX3H0;r{9-}:3][!#1:4]	1 0.0 -1 22.5 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX3;r{9-}:2](=S)@;-[NX3H1;r{9-}:3][!#1:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CH2;r{9-}:2]@;-[n;r{9-}:3][cH0:4]	1 0.0 1 6.0 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CH2;r{9-}:2]@;-[n;r{9-}:3][a:4]	1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][n;r{9-}:2]@;-[CX3H0;r{9-}:3]~[$([n,N](-a)):4]	1 0.0 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0
[CX4:1][CX4H2;r{9-}:2]@;-[NX3;r{9-}:3][CX4:4]	1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7
[C:1][CX4H2;r{9-}:2]@;-[NX3;r{9-}:3][C:4]	1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7
[C:1][CX4;r{9-}:2]@;-[NX3;r{9-}:3][C:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[NX3H1;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H1;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[NX3;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][$(S(=O)=O);r{9-}:2]@;-[nX3;r{9-}:3]([aH1])[aH1:4]	1 0.0 1 20.5 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][$(S(=O)=O);r{9-}:2]@;-[nX3;r{9-}:3][aH0:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][S;r{9-}:2](=O)(=O)@;-[NX2H0-;r{9-}:3]-[*:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[*:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0&r;r{9-}:3][*:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][c:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][c:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][c:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[c:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][c:4]	1 0.0 1 4.1 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[C:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][C:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[*:1][$(S(=O)=O);r{9-}:2]@;-[NX3H1;r{9-}:3][*:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[*:1][$(S(=O)=O);r{9-}:2]@;-[NX3H0;r{9-}:3][*:4]	1 0.0 1 3.7 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX3;r{9-}:2]@;-[SX2;r{9-}:3][!#1:4]	1 0.0 -1 2.5 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[SX2;r{9-}:3][!#1:4]	-1 -0.8 -1 -0.8 -1 -1.5 -1 0.4 1 -0.1 -1 0.3
[!#1:1][CX3;r{9-}:2]@;-[SX3;r{9-}:3][!#1:4]	1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[SX3;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 10.4 1 0.0 1 0.0 1 0.0
[!#1:1][CX3;r{9-}:2]@;-[SX4;r{9-}:3][!#1:4]	1 0.0 1 3.8 1 0.0 1 0.0 1 0.0 1 0.0
[H:1][CX4H1;r{9-}:2]@;-[SX4;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[SX4;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[aH1:1][c;r{9-}:2]([aH1])@;-[SX2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 0.0
[aH1:1][c;r{9-}:2]([aH0])@;-[SX2;r{9-}:3][*R:4]	1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 0.0
[aH1:1][c;r{9-}:2]([aH0])@;-[SX2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.9 1 0.0 1 0.0
[aH0:1][c;r{9-}:2]([aH0])@;-[SX2;r{9-}:3][!#1:4]	1 -0.2 1 0.4 1 0.0 -1 1.9 1 0.0 1 -1.1
[!#1:1][c;r{9-}:2]@;-[SX2;r{9-}:3][!#1:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][c;r{9-}:2]@;-[SX3;r{9-}:3][!#1:4]	1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0
[aH1:1][c;r{9-}:2]([aH1])@;-[SX4;r{9-}:3][!#1:4]	1 0.0 1 1.5 1 0.0 1 0.0 1 0.0 1 0.0
[aH0:1][c;r{9-}:2]([aH1])@;-[SX4;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[aH0:1][c;r{9-}:2]([aH0])@;-[SX4;r{9-}:3][!#1:4]	1 0.0 1 3.3 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]([NH1])@;-[CH2;r{9-}:3][CX3:4]=O	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]([NH1])@;-[CH2;r{9-}:3][C:4]	-1 8.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([CX3]([C])([H])):1]=[CX3;r{9-}:2]([C])@;-[CH2;r{9-}:3][C:4]	1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0
[$([CX3]([C])([H])):1]=[CX3;r{9-}:2]([H])@;-[CH1;r{9-}:3](C)[C:4]	1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0
[$([CX3]([C])([H])):1]=[CX3;r{9-}:2]([H])@;-[CH2;r{9-}:3][C:4]	1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0
[N:1][C;r{9-}:2](=O)@;-[CX4H2;r{9-}:3][CX4H2:4]	1 4.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
N[C;r{9-}:2](=[O:1])@;-[CH2;r{9-}:3][N:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[CX4H1;r{9-}:3][H:4]	1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0
[CX3H2:1]=[CX3;r{9-}:2]@;-[CX3;r{9-}:3]=[C:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][OX2:4]	1 0.0 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3;r{9-}:2]@;-[CH1;r{9-}:3](C)[C:4]	1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][C:4]	1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][c:4]	1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3;r{9-}:2]@;-[CH2;r{9-}:3][!#1:4]	1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2](O)@;-[CX3;r{9-}:3]([$([NH1,NH2,CH2])])=[O:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3R:1]=[CX3R;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3H0:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3H0;r{9-}:2]@;-[CX3H0;r{9-}:3]=[CX3:4]	1 0.0 1 1.5 1 0.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3;r{9-}:2]@;-[CX3H0;r{9-}:3]=[CX3:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3H0:1]=[CX3H0;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[CX3:1]=[CX3;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[*^2:1]~[C^2;r{9-}:2]([!H])@;-[C^2;r{9-}:3]~[*^2:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[*^2:1]~[C^2;r{9-}:2]@;-[C^2;r{9-}:3]~[*^2:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[CX3;r{9-}:2]@;-[CX4&r3;r{9-}:3]!@[!#1:4]	-1 -0.7 -1 0.5 1 -0.3 -1 0.3 -1 -0.2 -1 0.2
[O:1]=[CX3;r{9-}:2]@;-[CX4H1&r3;r{9-}:3][H:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][N&r:4]	1 0.0 1 0.0 1 5.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][N:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4;r{9-}:2]@;-[CX4;r{9-}:3][N:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][OX2:4]	1 0.0 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4;r{9-}:2]@;-[CX4;r{9-}:3][OX2:4]	1 0.0 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4&r;r{9-}:2]@;-[CX4&r;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[CX4;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 7.0 1 0.0 1 0.0 1 0.0
[OX2:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]([$([NX3H1,NX3H2])])=[O:4]	1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0
[OH1:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0 1 0.0
[NH1:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[N:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0
[C:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 -1.0 1 -0.5 1 -0.2 1 -0.3 1 0.0 1 -0.3
[c:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	-1 0.9 1 -0.3 1 -0.2 1 -0.5 -1 0.1 1 0.2
[!#1:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6
[c:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0
[C:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0
[c:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][C:4]	1 0.0 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0
[C:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][c:4]	1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0
[c:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][c:4]	-1 -4.4 1 4.0 -1 -3.9 -1 -1.0 1 0.6 -1 -0.4
[C:1][CX4;r{9-}:2]@;-[CX3;r{9-}:3][C:4]	1 0.0 1 0.0 1 1.5 1 0.0 1 0.0 1 0.0
[!#1:1][CX4;r{9-}:2]@;-[CX3H0;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0
[H:1][CX4H1;r{9-}:2]@;-[CX3;r{9-}:3][!#1:4]	1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0
[!#1:1][CX4H2;r{9-}:2]@;-[CX3;r{9-}:3][!#1:4]	1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0
[$([cH0]([$([NX3H2]),$([NX3H1])])):1][a;r{9-}:2]@;-[a;r{9-}:3][nX2:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0:1][c&r6;r{9-}:2]([nH0])@;-[c&r6;r{9-}:3]([nH0])[nH0:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0&r6:1][c&r6;r{9-}:2]([nH0&r6])@;-[c&r6;r{9-}:3]([cH1&r6])[nH0&r6:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0&r6:1][c&r6;r{9-}:2]([nH0&r6])@;-[c&r6;r{9-}:3]([cH1&r6])[cH1&r6:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c;r{9-}:2]@;-[c;r{9-}:3][$(c!@c):4]	1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3
[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3]([cH0:4])[cH0]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3]([cH0:4])[cH1]	1 0.0 1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH0:4])[cH1]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3]([cH1:4])[cH1]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH1:4])[cH1]	1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[c;r{9-}:3]([cH1:4])[cH1]	-1 -0.7 1 -8.0 1 0.0 1 4.4 1 0.0 1 -1.5
[nX2H0:1][c;r{9-}:2]@;-[c;r{9-}:3][nX3H1:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c;r{9-}:2]([!nX2H0])@;-[c;r{9-}:3]([!nX2H0])[nX2H0:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][$(c([nX2H0])(a(a)(a))@;-c[nX2H0]);r{9-}:2]!@[c;r{9-}:3][nX2H0:4]	1 30.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][$([c&r6](c[OH]));r{9-}:2]@;-[$([c&r6](c[OH]));r{9-}:3][nX2H0:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c;r{9-}:2]@;-[c;r{9-}:3][s,o,nX3H1:4]	1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3][nX2H0:4]	1 0.0 1 1.7 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH0])[nX2H0:4]	-1 0.9 -1 -1.0 1 -0.8 -1 0.2 -1 0.3 1 -0.2
[c:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH0])[nX2H0:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[c:1][c;r{9-}:2]([cH0])@;-[c;r{9-}:3][nX2H0:4]	1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]@;-[c;r{9-}:3]([cH1])[nX2H0:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c&r5;r{9-}:2]@;-[c&r5;r{9-}:3][c:4]	1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c&r6;r{9-}:2]@;-[c&r5;r{9-}:3][c:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[c:1][c&r6;r{9-}:2]@;-[c&r6;r{9-}:3][cH0:4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[c:1][c&r6;r{9-}:2]@;-[c&r6;r{9-}:3][c:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[c:1][c;r{9-}:2]@;-[c;r{9-}:3][c:4]	1 0.0 1 0.0 1 0.0 1 1.1 1 0.0 1 0.0
[nX2&r6:1][cH0&r6;r{9-}:2]([cH1&r6])@;-[CX4H2;r{9-}:3][O!H:4]	1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][a:4]	1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][N,O,S:4]	1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX3:4]	1 0.0 1 0.0 1 12.5 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][*:4]	1 0.0 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][a:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX3:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH1:1][c;r{9-}:2]([cH1])@;-[CX4H2;r{9-}:3][$([CX4H1]C(=O)O):4]	1 0.0 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[CX4H2;r{9-}:3][CX4:4]	1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX4:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][N,O,S:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	-1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3
[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][a:4]	1 0.9 1 1.2 1 0.6 1 0.4 1 0.0 1 0.1
[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][CX4:4]	1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][CX3:4]	1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][N,O,S:4]	1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]	1 0.0 -1 4.3 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][a:4]	1 0.0 -1 -0.3 -1 -0.1 1 0.1 1 0.0 -1 0.1
[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX3:4]	1 0.0 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H0;r{9-}:3][N,O:4]	1 0.0 -1 0.8 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][a:4]	1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX3:4]	1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0
[n,o,s:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][CX4:4]	1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H2;r{9-}:3][!#1:4]	1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][N,O:4]	1 0.0 1 0.0 1 0.0 1 0.5 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][a:4]	1 0.0 1 0.6 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[CX4H1;r{9-}:3][H:4]	1 0.0 -1 0.7 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c;r{9-}:2]@;-[C;r{9-}:3](=[N:4])(-[NH1,NH2])	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[C;r{9-}:3](=[$([N][CX4]):4])([$(N[CX4])])	1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[C;r{9-}:3](=[$([NH0][CX4]):4])(-N)	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[C;r{9-}:3](=[$([N][!#1]):4])([$(N(C)[!#1])])	1 0.0 -1 0.6 1 0.0 1 0.3 1 0.0 -1 -0.1
[a:1][c;r{9-}:2]@;-[C;r{9-}:3](=[$([N][!#1]):4])([$(N(C)~[!#1])])	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[C;r{9-}:3](=[N:4])(-N)	1 0.0 -1 0.6 1 0.0 1 0.3 1 0.0 -1 -0.1
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3][$(aC(=O)(O)):4]	1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3][nX3H1:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3][nX2H0:4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3]([cH0])[cH0:4]	1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3]([cH1])[$([cH0][NH1,NH2]):4]	1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3]([cH1])[cH0:4]	1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3]([cH1])[cH1:4]	1 0.0 -1 7.0 1 0.0 1 0.0 1 0.0 1 0.0
[O:1]=[C;r{9-}:2]([O-])@;-[c;r{9-}:3][a:4]	1 0.0 -1 25.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([c]([NH1,NH2])):1][c;r{9-}:2]@;-[CX3;r{9-}:3]([!O])=[O:4]	-1 14.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(a[OH1]):1][a;r{9-}:2]@;-[CX3;r{9-}:3]([NX3H0,CX4H0,c])=[O:4]	-1 14.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$(a[NH1,NH2]):1][a;r{9-}:2]@;-[CX3;r{9-}:3]([NX3H0,CX4H0,c])=[O:4]	-1 36.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3](c)=[O:4]	1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3](c)=[O:4]	-1 -0.1 -1 2.4 1 -0.4 -1 -1.0 1 0.1 -1 -0.5
[a:1][a;r{9-}:2]@;-[CX3;r{9-}:3](a)=[O:4]	-1 8.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](=O)):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([NX3H1,NX3H2])=[O:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nH0&r6:1][c&r6;r{9-}:2]([cH1&r6])@;-[C;r{9-}:3]([NH1,NH2])=[O:4]	1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[s:1][c;r{9-}:2]@;-[C;r{9-}:3]([NH1])=[O:4]	1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]Cl):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([NX3H1])=[O:4]	1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3
[$([cH0]F):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([NX3H1])=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0][OH0]):1][c;r{9-}:2]([cH1])@;-[C;r{9-}:3](=O)[NH1:4]	-1 60.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0][OH1]):1][c;r{9-}:2]([cH1])@;-[C;r{9-}:3](=O)[NH1:4]	1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([NX3H1])=[O:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 1.2
[cH0:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([NX3H0])=[O:4]	1 0.0 1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[C;r{9-}:3]([NH1,NH2])=[O:4]	1 0.0 -1 1.6 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][c;r{9-}:2]@;-[C;r{9-}:3]([NH0])=[O:4]	1 0.0 1 0.0 1 0.0 1 0.0 1 0.0 -1 1.2
[a:1][c;r{9-}:2]@;-[C;r{9-}:3]([NH1,NH2])=[O:4]	1 0.0 -1 2.4 1 0.0 1 0.0 1 0.0 1 0.0
[s:1][c;r{9-}:2]([aX2,cH1])@;-[CX3;r{9-}:3](O)=[O:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[s:1][c;r{9-}:2]([aX2,cH1])@;-[CX3;r{9-}:3]=[O:4]	-1 60.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](F)):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([O,N])=[O:4]	1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]F):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](Cl)):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([CX3H])=[O:4]	1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0
[$([cH0](Cl)):1][c;r{9-}:2]([cH1])@;-[CX3H;r{9-}:3]=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0](Cl)):1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3](O)=[O:4]	1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 0.0
[nX3H1:1][a;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][c;r{9-}:2]([cH1])@;-[CX3H1;r{9-}:3]=[O:4]	1 66.5 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0&r6:1][c&r6;r{9-}:2]([c&r6])@;-[CX3;r{9-}:3]([!O])=[O:4]	1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[nX2H0:1][a;r{9-}:2]([nX2H0])@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0
[$([cH0]@;-[*^2]):1][c;r{9-}:2]([cH1])!@[CX3;r{9-}:3]=[O:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[CX3;r{9-}:3]=[O:4]	1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]([CX3H0])=[O:4]	1 0.0 -1 5.9 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a;r{9-}:2]@;-[CX3;r{9-}:3]=[O:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([nX2])@;-[CX3;r{9-}:3]=[NX3:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([nX3H1])@;-[CX3;r{9-}:3]=[NX2:4]	1 97.4 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([nX2])@;-[CX3;r{9-}:3]=[NX2:4]	1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([$([cH0][OH1])])@;-[CX3;r{9-}:3]=[NX2:4]	1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH0])@;-[CX3x0;r{9-}:3]=[NX2:4]	1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0
[cH1:1][c;r{9-}:2]([cH1])@;-[CX3;r{9-}:3]=[NX2:4]	1 0.0 -1 9.5 1 0.0 1 0.0 1 0.0 1 0.0
[cH0:1][c;r{9-}:2]([cH0])@;-[CX3!r;r{9-}:3]=[NX2!r:4]	1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6
[a:1][c;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3H0:4]	1 0.0 -1 0.7 1 0.0 1 0.6 1 0.0 1 -0.5
[a:1][a;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3H2:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[a:1][a;r{9-}:2]@;-[CX3;r{9-}:3]=[CX3H1:4]	1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0 1 0.0
[*:1][SX2;r{9-}:2]@;-[SX2;r{9-}:3][*:4]	1 0.0 1 12.9 1 0.0 1 0.0 1 0.0 1 0.0
