File: torsionPreferences_v2.in

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/* SMARTS patterns for experimental torsion angle preferences
 * taken from J. Chem. Inf. Model. 56, 1, (2016)
 *
 * torsion-angle potential form:
 * V = V1*(1 + s1*cos(1x)) + V2*(1 + s2*cos(2x)) + V3*(1 + s3*cos(1x))
 *     + V4*(1 + s4*cos(1x)) + V5*(1 + s5*cos(1x)) + V6*(1 + s6*cos(1x))
 *
 * format: [SMARTS, s1, V1, s2, V2, s3, V3, s4, V4, s5, V5, s6, V6]
 */
const std::string torsionPreferencesV2 = 
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[$(C=O):1][O:2]!@;-[c:3]~[*:4] 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][O:2]!@;-[CH1:3][H:4] -1 20.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[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\n"
	"[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\n"
	"[*:1][CX4:2]!@;-[O:3][$([CX3](=[!O])):4] 1 2.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1][CX4:2]!@;-[O:3][CX4:4] 1 0.0 1 0.0 1 8.8 1 0.0 1 0.0 1 0.0\n"
	"[*:1][CX4:2]!@;-[O:3][CX4:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH1])!@;-[O:3][S:4] 1 0.0 1 3.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH0])!@;-[O:3][S:4] 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[O:3][S:4] 1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH1])!@;-[O:3][c:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH0])!@;-[O:3][c:4] 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[O:3][c:4] 1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[O:3][P:4] 1 0.0 1 2.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[O:3][p:4] 1 0.0 1 11.5 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH:1][c:2]([cH])!@;-[O:3][$(C([F])([F])[F]):4] 1 0.0 1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[$([cH0]([CX3])):1][c:2]([cH1])!@;-[O:3][C:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2](cO)!@;-[O:3][C:4] -1 61.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[!#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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[!#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\n"
	"[!#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\n"
	"[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\n"
	"[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\n"
	"[!#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\n"
	"[!#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\n"
	"[$([CX3]=O):1][NX3H0:2](C)!@;-[CX4H2:3][C:4] 1 0.0 1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$(S(=O)(=O)):1][NX3H0:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(S(=O)(=O)):1][NX3H0:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(S(=O)(=O)):1][NH1:2]!@;-[c:3][nX2:4] 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(S(=O)(=O)):1][NH1:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 0.0 1 0.0 1 0.9 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(S(=O)(=O)):1][NH1:2]!@;-[c:3]([cH1])[cH0:4] 1 1.9 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(S(=O)(=O)):1][NH1:2]!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 10.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[a:1][c:2]!@;-[NX2:3]=[$(C([NX3])n):4] -1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 1 0.0\n"
	"[nX2:1][c:2]!@;-[NX2:3]=[$(C([NX3])N):4] 1 0.0 -1 6.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]!@;-[NX2:3]=[$(C([NX3])N):4] -1 -0.1 1 1.9 -1 -0.1 -1 -1.9 -1 0.1 1 0.0\n"
	"[cH1:1][c:2]!@;-[NX2:3]=[$(C([NX3])N):4] 1 -0.4 -1 -0.9 1 -0.4 1 1.1 1 -0.2 1 -0.1\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[$(C=O):1][NX3H1:2]!@;-[CX3:3]=[NX2:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H0:2]!@;-[CX3:3]=[*H1:4] 1 0.0 1 0.0 1 2.5 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H1:2]!@;-[CX3:3]=[*H1:4] 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H0:2]!@;-[CX3H1:3]=[*:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$([C](=O)):1][NX3H0:2]!@;-[CX4H2:3][$([c]([cH,nX2H0])[cH,nX2H0]):4] 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(C=O):1][NX3H1:2]!@;-[CX4H2:3][$([c]([cH,nX2H0])[cH,nX2H0]):4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3\n"
	"[$(C=O):1][NX3H0:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H0:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H0:2]!@;-[CX4H0:3][C:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3:2]!@;-[!#1:3][!#1:4] 1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$([C](=O)([$([NX3H1]),$([NX3H2])])[NX3H1]):1][NX3H1:2]!@;-[c:3]([nH0])[cH1:4] 1 84.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([C](=O)):1][NX3H1:2]!@;-[$([a]([nH0,o])):3][cH1:4] -1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$([C](=O)):1][NX3H1:2]!@;-[c:3]([cH])[nX2H0:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H1:2]!@;-[c:3]([s,o])[n:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$(C=O):1][NX3:2]!@;-[a:3][nH:4] -1 53.3 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0]F)[cH:4] -1 11.4 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3:2]!@;-[a:3][aH0:4] 1 0.0 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H0:2]!@;-[c:3]([cH1])[cH1:4] 1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0])[cH:4] -1 9.7 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(C=O):1][NX3H1:2]!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 2.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O,S:1]=[C:2]([$([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\n"
	"[O:1]=[C:2]!@;-[$([NX3](c([nH1])n)):3][H:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2](c)!@;-[$([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\n"
	"[O:1]=[CX3:2]([$([NX3H1]C)])!@;-[NX3H1:3][!#1:4] -1 51.7 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2]([!$([NH1])])!@;-[NX3H1:3]([H:4])[$(c([nX2H0])([nX2H0]))] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O,S:1]=[C:2]([$([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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[a:1][c:2]!@;-[NX3H1:3][$([CX4&r]([C;r])([C;r])):4] 1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH1])!@;-[NX3:3][CX4:4] 1 0.0 -1 6.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH,nX2H0])!@;-[NX3H1:3][CX4:4] 1 73.1 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH,nX2H0])!@;-[NX3H0:3][CX4:4] 1 0.0 1 0.0 1 0.8 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[NX3:3][CX4:4] 1 0.0 1 0.0 1 0.0 -1 2.0 1 0.0 1 0.0\n"
	"[c:1][c:2](c)!@;-[NX3:3][CX4:4] 1 0.0 -1 0.5 1 0.0 -1 0.8 1 0.0 1 -0.6\n"
	"[cH1:1][c:2]([cH1])!@;-[NX3:3][a:4] 1 0.0 -1 0.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH0])!@;-[NX3:3][a:4] 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[NX3:3][a:4] 1 0.0 1 1.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][a:2]!@;-[NX3H0:3][$([CX3]=O):4] 1 0.0 1 2.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][a:2]!@;-[NX3H1:3][$([CX3]=O):4] -1 -1.6 -1 -0.6 1 0.6 1 0.0 -1 0.1 1 -0.5\n"
	"[nX2H0:1][a:2]([nX2H0])!@;-[NX3H0:3][$([CX3]=O):4] 1 72.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[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\n"
	"[nX2H0:1][a:2]!@;-[NX3H1:3][$([CX3]=O):4] 1 0.0 -1 34.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][a:2]!@;-[NX3H1:3][$([CX3]=O):4] 1 0.0 -1 3.1 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[!#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\n"
	"[!#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\n"
	"[!#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\n"
	"[!#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\n"
	"[cH0:1][n:2]!@;-[CX3H0:3]~[$([n,N](-a)):4] 1 0.0 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0\n"
	"[CX4:1][CX4H2:2]!@;-[NX3:3][CX4:4] 1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7\n"
	"[C:1][CX4H2:2]!@;-[NX3:3][C:4] 1 4.0 1 3.1 1 3.9 -1 -0.8 1 0.0 1 0.7\n"
	"[C:1][CX4:2]!@;-[NX3:3][C:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4H2:2]!@;-[NX3H1:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4H2:2]!@;-[NX3:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4H1:2]!@;-[NX3:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4:2]!@;-[NX3:3][!#1:4] 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][$(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\n"
	"[!#1:1][$(S(=O)=O):2]!@;-[nX3:3][aH0:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[c:1][S:2](=O)(=O)!@;-[NX2H0-:3]-[*:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[*:1][$(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\n"
	"[C:1][$(S(=O)=O):2]!@;-[NX3H1:3][c:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[C:1][$(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\n"
	"[c:1][$(S(=O)=O):2]!@;-[NX3H1:3][C:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[c:1][$(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\n"
	"[c:1][$(S(=O)=O):2]!@;-[NX3H1:3][c:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[c:1][$(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\n"
	"[C:1][$(S(=O)=O):2]!@;-[NX3H1:3][C:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[C:1][$(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\n"
	"[*:1][$(S(=O)=O):2]!@;-[NX3H1:3][*:4] 1 0.0 1 16.0 1 5.0 1 7.0 1 0.0 1 0.0\n"
	"[*:1][$(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\n"
	"[!#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\n"
	"[!#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\n"
	"[!#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\n"
	"[!#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\n"
	"[!#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\n"
	"[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\n"
	"[!#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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[!#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\n"
	"[!#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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[$([CX3]([C])([H])):1]=[CX3:2]([C])!@;-[CH2:3][C:4] 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$([CX3]([C])([H])):1]=[CX3:2]([H])!@;-[CH2:3][C:4] 1 0.0 1 0.0 -1 5.0 1 0.0 1 0.0 1 0.0\n"
	"[N:1][C:2](=O)!@;-[CX4H2:3][CX4H2:4] 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"N[C:2](=[O:1])!@;-[CH2:3][N:4] 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2]([O-])!@;-[CX4H1:3][H:4] 1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0\n"
	"[CX3H2:1]=[CX3:2]!@;-[CX3:3]=[C:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[CX3:1]=[CX3:2]!@;-[CH2:3][OX2:4] 1 0.0 1 0.0 -1 20.0 1 0.0 1 0.0 1 0.0\n"
	"[CX3:1]=[CX3:2]!@;-[CH1:3](C)[C:4] 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0\n"
	"[CX3:1]=[CX3:2]!@;-[CH2:3][C:4] 1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0\n"
	"[CX3:1]=[CX3:2]!@;-[CH2:3][c:4] 1 0.0 1 0.0 -1 1.5 1 0.0 1 0.0 1 0.0\n"
	"[CX3:1]=[CX3:2]!@;-[CH2:3][!#1:4] 1 0.0 1 0.0 -1 4.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[CX3:2](O)!@;-[CX3:3]([$([NH1,NH2,CH2])])=[O:4] 1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[*^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\n"
	"[*^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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[!#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\n"
	"[!#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\n"
	"[!#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\n"
	"[OX2:1][CX4H2:2]!@;-[CX3:3]([$([NX3H1,NX3H2])])=[O:4] 1 0.0 -1 39.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[OH1:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 2.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[NH1:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[N:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[C:1][CX4H2:2]!@;-[CX3:3]=[O:4] 1 -1.0 1 -0.5 1 -0.2 1 -0.3 1 0.0 1 -0.3\n"
	"[c:1][CX4H2:2]!@;-[CX3:3]=[O:4] -1 0.9 1 -0.3 1 -0.2 1 -0.5 -1 0.1 1 0.2\n"
	"[!#1:1][CX4H2:2]!@;-[CX3:3]=[O:4] 1 0.0 1 -0.7 1 0.0 1 -0.5 1 0.0 1 -0.6\n"
	"[c:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[C:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4:2]!@;-[CX3:3]=[O:4] 1 0.0 1 0.0 -1 1.0 1 0.0 1 0.0 1 0.0\n"
	"[c:1][CX4:2]!@;-[CX3:3][C:4] 1 0.0 1 0.0 1 1.9 1 0.0 1 0.0 1 0.0\n"
	"[C:1][CX4:2]!@;-[CX3:3][c:4] 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0 1 0.0\n"
	"[c:1][CX4:2]!@;-[CX3:3][c:4] -1 -4.4 1 4.0 -1 -3.9 -1 -1.0 1 0.6 -1 -0.4\n"
	"[C:1][CX4:2]!@;-[CX3:3][C:4] 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4:2]!@;-[CX3H0:3][!#1:4] 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0\n"
	"[H:1][CX4H1:2]!@;-[CX3:3][!#1:4] 1 0.0 -1 1.4 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[!#1:1][CX4H2:2]!@;-[CX3:3][!#1:4] 1 0.0 1 0.0 1 0.0 -1 0.8 1 0.0 1 0.0\n"
	"[$([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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[c:1][c:2]!@;-[c:3][$(c!@c):4] 1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3\n"
	"[cH0:1][c:2]([cH0])!@;-[c:3]([cH0:4])[cH0] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[c:3]([cH0:4])[cH1] 1 0.0 1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH1])!@;-[c:3]([cH0:4])[cH1] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH0])!@;-[c:3]([cH1:4])[cH1] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] 1 0.0 1 0.0 1 0.0 1 0.6 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH1])!@;-[c:3]([cH1:4])[cH1] -1 -0.7 1 -8.0 1 0.0 1 4.4 1 0.0 1 -1.5\n"
	"[nX2H0:1][c:2]!@;-[c:3][nX3H1:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX2H0:1][c:2]([!nX2H0])!@;-[c:3]([!nX2H0])[nX2H0:4] 1 100.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX2H0:1][$(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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[cH1:1][c:2]([cH1])!@;-[CX4H2:3][$([CX4H1]C(=O)O):4] 1 0.0 1 4.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH1])!@;-[CX4H2:3][CX4:4] 1 0.0 1 3.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]!@;-[CX4H2:3][CX4:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3\n"
	"[cH0:1][c:2]!@;-[CX4H2:3][N,O,S:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3\n"
	"[cH0:1][c:2]!@;-[CX4H2:3][!#1:4] -1 -1.3 1 1.6 -1 -0.6 -1 0.6 1 -0.1 -1 0.3\n"
	"[cH0:1][c:2]!@;-[CX4H1:3][a:4] 1 0.9 1 1.2 1 0.6 1 0.4 1 0.0 1 0.1\n"
	"[cH0:1][c:2]!@;-[CX4H1:3][CX4:4] 1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]!@;-[CX4H1:3][CX3:4] 1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0\n"
	"[cH0:1][c:2]!@;-[CX4H1:3][N,O,S:4] 1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 4.3 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H0:3][a:4] 1 0.0 -1 -0.3 -1 -0.1 1 0.1 1 0.0 -1 0.1\n"
	"[a:1][c:2]!@;-[CX4H0:3][CX3:4] 1 0.0 1 0.0 1 0.0 1 1.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H0:3][CX4:4] 1 0.0 1 0.0 1 0.0 -1 0.5 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H0:3][N,O:4] 1 0.0 -1 0.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H2:3][a:4] 1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H2:3][CX3:4] 1 0.0 1 1.2 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[n,o,s:1][c:2]!@;-[CX4H2:3][CX4:4] 1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H2:3][!#1:4] 1 0.0 1 3.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H1:3][N,O:4] 1 0.0 1 0.0 1 0.0 1 0.5 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H1:3][a:4] 1 0.0 1 0.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[CX4H1:3][H:4] 1 0.0 -1 0.7 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX2H0:1][c:2]!@;-[C:3](=[N:4])(-[NH1,NH2]) 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[C:3](=[$([N][CX4]):4])([$(N[CX4])]) 1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[a:1][c:2]!@;-[C:3](=[$([NH0][CX4]):4])(-N) 1 0.0 -1 15.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[O:1]=[C:2]([O-])!@;-[c:3][$(aC(=O)(O)):4] 1 0.0 -1 0.6 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2]([O-])!@;-[c:3][nX3H1:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2]([O-])!@;-[c:3][nX2H0:4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2]([O-])!@;-[c:3]([cH0])[cH0:4] 1 0.0 1 0.0 1 0.0 -1 3.0 1 0.0 1 0.0\n"
	"[O:1]=[C:2]([O-])!@;-[c:3]([cH1])[$([cH0][NH1,NH2]):4] 1 0.0 -1 30.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[$([c]([NH1,NH2])):1][c:2]!@;-[CX3:3]([!O])=[O:4] -1 14.8 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$(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\n"
	"[$(a[NH1,NH2]):1][a:2]!@;-[CX3:3]([NX3H0,CX4H0,c])=[O:4] -1 36.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[cH0:1][c:2]([cH1])!@;-[CX3:3](c)=[O:4] 1 0.0 1 0.0 1 0.0 1 1.5 1 0.0 1 0.0\n"
	"[cH1:1][c:2]([cH1])!@;-[CX3:3](c)=[O:4] -1 -0.1 -1 2.4 1 -0.4 -1 -1.0 1 0.1 -1 -0.5\n"
	"[a:1][a:2]!@;-[CX3:3](a)=[O:4] -1 8.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[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\n"
	"[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\n"
	"[$([cH0]Cl):1][c:2]([cH1])!@;-[CX3:3]([NX3H1])=[O:4] 1 0.1 1 0.9 1 0.1 -1 -0.4 1 0.0 -1 0.3\n"
	"[$([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\n"
	"[$([cH0][OH0]):1][c:2]([cH1])!@;-[C:3](=O)[NH1:4] -1 60.0 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[$([cH0](F)):1][c:2]([cH1])!@;-[CX3:3]([O,N])=[O:4] 1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$([cH0](Cl)):1][c:2]([cH1])!@;-[CX3:3]([CX3H])=[O:4] 1 0.0 1 0.0 1 0.0 1 2.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[$([cH0](Cl)):1][c:2]([cH1])!@;-[CX3:3](O)=[O:4] 1 0.0 -1 1.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX3H1:1][a:2]!@;-[CX3:3]=[O:4] 1 0.0 -1 10.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX2H0:1][c:2]([cH1])!@;-[CX3H1:3]=[O:4] 1 66.5 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX2H0&r6:1][c&r6:2]([c&r6])!@;-[CX3:3]([!O])=[O:4] 1 6.2 1 0.0 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[nX2H0:1][a:2]([nX2H0])!@;-[CX3:3]=[O:4] 1 0.0 -1 36.8 1 0.0 1 0.0 1 0.0 1 0.0\n"
	"[$([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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[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\n"
	"[*:1][SX2:2]!@;-[SX2:3][*:4] 1 0.0 1 12.9 1 0.0 1 0.0 1 0.0 1 0.0\n"
	// ------
    //  these patterns were added as part of the ET-DG work
    // non-aromatic double bonds
    "[*: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\n";