Dataset Viewer
Auto-converted to Parquet Duplicate
smiles
string
spectra_y
list
[cX3H1]([oX2H0])[nX2H0]
int8
[CX3H0](=[OX1H0])([NX3H1])[CX4H2]
int8
[CX3H0](=[OX1H0])([NX3H0])[CX4H2]
int8
[CX3H1](=[OX1H0])[NX3H1]
int8
[CX3H0](=[OX1H0])([NX3H1])[CX3H0]
int8
[CX3H0](=[OX1H0])([NX3H2])[CX4H1]
int8
[#8][#7][#6H0][#6H3]
int8
[CX3H1](=[NX2H0])[OX2H0]
int8
[#8][#7]=[#6H0][#6H3]
int8
[CX3H0](=[OX1H0])([NX3H1])[CX4H1]
int8
[CX3H1](=[OX1H0])[NX3H0]
int8
[#8]=[#6H1][#7]
int8
[#6H3][#8][#7]
int8
[CX3H1](=[CX3H0])[NX3H1]
int8
[CX4H0]([NX3H1])([CX4H2])([CX4H2])[CX4H1]
int8
[#7]#[#6][#6][#6X3]
int8
[CX4H2]([NX3H0])[CX3H0]
int8
[CX4H1]([NX3H0])([CX4H2])[CX3H0]
int8
[CX4H1]([NX3H0])([CX4H2])[CX4H0]
int8
[#7][#6][#6]=[#6][#6]=[#7]
int8
[cX3H1]([nX2H0])[cX3H1]
int8
[cX3H0]([nX2H0])([cX3H0])[CX4H2]
int8
[CX4H1]([NX3H2])([CX4H2])[CX3H0]
int8
[cX3H1]([nX3H0])[cX3H1]
int8
[#6H3][#6H0][#7H0][#6H0]
int8
[CX3H0](=[NX2H0])([CX4H2])[CX4H1]
int8
[#7H1][#6H0][#7X3][#6H3]
int8
[CX3H0](=[NX2H0])([CX4H3])[CX4H1]
int8
[cX3H1]([nX3H0])[nX2H0]
int8
[CX4H3][nX3H0]
int8
[CX4H2]([NX3H2])[CX4H0]
int8
[CX4H2]([NX3H1])[CX2H0]
int8
[#6H3][#6H1][#7][#7]
int8
[CX3H0](=[NX2H0])([CX4H2])[CX4H2]
int8
[#7H1]=[#6H0][#7X3][#6H3]
int8
[CX3H1](=[NX2H1])[NX3H0]
int8
[CX4H1]([NX3H0])([CX4H1])[CX4H1]
int8
[CX4H1]([NX3H0])([CX4H3])[CX4H1]
int8
[CX4H1]([NX3H0])([CX4H3])[CX4H2]
int8
[CX3H1](=[NX2H0])[CX4H0]
int8
[#6H3][#6H0][#6H1]=[#7]
int8
[#7X2]=[#6X3H1][#7X3H0][#6H3]
int8
[cX3H1]([nX3H0])[cX3H0]
int8
[#6]1[#6][#6]=[#6][#7]1
int8
[#7][#6]=[#6][#6][#6]=[#7]
int8
[#7]=[#6][#6][#6]=[#7]
int8
[#7]=[#6][#6][#6X3]
int8
[CX4H1]([NX3H1])([CX4H2])[CX3H1]
int8
[CX4H1]([NX3H1])([CX4H1])[CX3H0]
int8
[#6X3H1][#6X3H0][#6X4H1][#7]
int8
[CX4H1]([NX3H1])([CX4H2])[CX3H0]
int8
[CX4H1]([NX3H2])([CX4H2])[CX4H2]
int8
[cX3H1]([nX3H1])[cX3H1]
int8
[CX3H1](=[NX2H0])[CX3H1]
int8
[#6H3][#6H1][#6H1]=[#7]
int8
[CX3H1](=[NX2H0])[CX4H1]
int8
[CX4H2]([NX3H1])[CX3H0]
int8
[CX4H1]([NX3H2])([CX4H2])[CX3H1]
int8
[CX4H0]([NX3H2])([CX4H2])([CX4H2])[CX4H1]
int8
[CX4H1]([NX3H1])([CX4H1])[CX3H1]
int8
[#6]1[#6][#6][#7][#6][#6][#6]1
int8
[CX4H1]([NX3H2])([CX4H2])[CX4H0]
int8
[CX4H1]([NX3H2])([CX4H3])[CX4H1]
int8
[CX4H2]([NX3H0])[CX3H1]
int8
[CX4H2]([NX2H0])[CX4H1]
int8
[CX3H1](=[CX3H1])[NX3H0]
int8
[CX3H0](=[NX2H0])([NX3H1])[CX4H2]
int8
[CX4H2]([NX2H0])[CX4H2]
int8
[#7][#6H2][#6H2][#7]
int8
[NH1][#6H1][#6H1][NH1]
int8
[#7][#6]=[#6][#6]#[#7]
int8
[CX2H0](#[NX1H0])[CX3H0]
int8
[CX2H0](#[NX1H0])[CX3H1]
int8
[#7]#[#6][#6]=[#6X3]
int8
[#7]#[#6][#6X3]
int8
[CX3H1](=[NX2H1])[NX3H1]
int8
[#7H]=[#6X3H1]
int8
[CX2H0](#[NX1H0])[CX4H1]
int8
[#7]#[#6H0][#6H1]
int8
[#6H3][#7X2]=[#6H0]
int8
[#6H3][#7]=[#6X3]
int8
[CX4H3][NX2H0]
int8
[CX4H1]([NX3H1])([CX4H2])[CX4H0]
int8
[CX4H0]([NX3H1])([CX4H3])([CX4H2])[CX4H1]
int8
[#6H1][#7H1][#6H2r4]
int8
[CX4H1]([NX3H0])([CX4H2])[CX4H2]
int8
[#6H2][#7][#6X3H1]
int8
[CX3H1](=[NX2H0])[NX3H0]
int8
[#6H2][#7]=[#6X3H1]
int8
[#6H2][#7]=[#6X3]
int8
[#6H1r5]=[#7]
int8
[#7][#6X3H0]=[#6X3H1]
int8
[#7][#6]([#7])=[#7]
int8
[CX3H1](=[NX2H0])[CX3H0]
int8
[CX4H1]([NX3H1])([CX4H1])[CX4H1]
int8
[CX4H1]([NX3H1])([CX4H1])[CX4H0]
int8
[CX4H1]([NX3H2])([CX4H1])[CX4H0]
int8
[#6H1][#6H2][#6H0][#6H1][#7]
int8
[#7][#6][#6][#6][#6]#[#7]
int8
[#7][#6][#6][#6]#[#7]
int8
[CX2H0](#[NX1H0])[CX4H2]
int8
[CX3H0](=[NX2H0])([NX3H0])[CX4H2]
int8
[CX3H1](=[CX3H2])[NX3H0]
int8
[CX4H2]([NX3H1])[CX4H2]
int8
[#6H3][#7][#6X3]
int8
[#6X3H1][#7X3H0]
int8
[#6]1[#6][#6][#7][#6][#6]=[#6]1
int8
[#7][#6H1][#6X2]
int8
[CX4H2]([NX3H2])[CX3H1]
int8
[CX4H2]([NX3H2])[CX4H1]
int8
[CX3H1](=[NX2H0])[CX4H2]
int8
[#6H1][#6H2][#6][#6]=[#7]
int8
[CX4H0]([NX3H2])([CX4H2])([CX4H1])[CX4H1]
int8
[CX4H2]([NX3H2])[CX4H2]
int8
[CX4H1]([NX3H0])([CX4H2])[CX4H1]
int8
[#6H3][#7X3H0][#6X4H2][#6X4H2]
int8
[#6H1][#7]=[#6H1]
int8
[CX3H1](=[NX2H0])[NX3H1]
int8
[#7][#6H1]=[#7]
int8
[#6X3][#7]=[#6X3]
int8
[#6H1][#6H2][#6][#6][#7]
int8
[CX3H1](=[CX3H1])[NX3H1]
int8
[#6]1[#6][#7][#6]=[#7]1
int8
[#7][#6][#6]=[#6][#7]
int8
[#7][#6H1][#6H2r5]
int8
[#7][#6]=[#6][#6]=[#7]
int8
[#7][#6]=[#6][#6X3]
int8
[CX4H1]([NX3H2])([CX4H2])[CX4H1]
int8
[#7]=[#6][#6H3]
int8
[#7]=[#6H1]
int8
[#7]=[#6X3H0][#6X3H1]
int8
[#7]=[#6][#6]=[#6X3]
int8
[#7]=[#6][#6X3]
int8
[CX4H1]([NX3H1])([CX4H2])[CX4H1]
int8
[#6H3][#7][#6X4H1][#6H3]
int8
[CX4H1]([NX3H1])([CX4H3])[CX4H1]
int8
[#6H3][#6H1][#6H1][#7]
int8
[#6]1[#6][#7][#6][#6][#7]1
int8
[#7][#6][#6]=[#7]
int8
[CX3H0](=[NX2H1])([NX3H1])[CX4H1]
int8
[#7][#6][#6][#6]=[#7]
int8
[#7][#6]=[#6X3]
int8
[#7]=[#6H0][#6H1]
int8
[#6]1[#6][#7H1]1
int8
[#7][#6H1r3]
int8
[#6]1[#6][#7]1
int8
[#6]1[#6][#6]=[#6][#6][#7]1
int8
[CX4H2]([NX3H0])[CX4H0]
int8
[#6H2][#7][#6H2]
int8
[CX4H2]([NX3H0])[CX4H3]
int8
[CX3H0](=[NX2H1])([NX3H0])[CX4H2]
int8
[#6H2]=[#7][#7]
int8
[CX3H2]=[NX2H0]
int8
[#7][#7]=[#6]
int8
[#7][#6][#6]#[#7]
int8
[CX4H2]([NX3H1])[CX4H1]
int8
[#6]1[#6][#7][#6][#7]1
int8
[#7][#6H1][#7]
int8
[cX3H1]([nX3H1])[cX3H0]
int8
[CX4H2]([NX3H1])[CX4H3]
int8
[NH1][#6][#7]
int8
[#7][#6H0][#7]
int8
[#7][#6][#7]
int8
[#7H][#6X3H1]
int8
[#6X3][#7X3][#6X3]
int8
[#6X3][#7][#6X3]
int8
[#6H2][#7][#6X3]
int8
[CX4H1]([NX3H0])([CX4H2])[CX3H1]
int8
[#7][#6H2][#6H2][#6H1]
int8
[CX4H2]([NX3H0])[CX4H2]
int8
[#7][#6H2][#6H2]
int8
[#6]1[#6][#6][#7]1
int8
[CX4H1]([NX3H1])([CX4H3])[CX4H2]
int8
[CX4H1]([NX3H1])([CX4H2])[CX4H2]
int8
[#6H3][#6H2][#6H1][#7]
int8
[#6H1r4][#7]
int8
[#6H1][#7][#6H1]
int8
[CX4H2]([NX3H1])[CX4H0]
int8
[#7H2][#6H0]
int8
[#6]1[#6][#6][#6][#6][#7]1
int8
[#6]1[#6][#6][#6][#7]1
int8
[cX3H1]([nX2H0])[cX3H0]
int8
[#7][#6X3H0][#6X3H1]
int8
[#7][#6H0][#6H1]
int8
[CX2H0](#[NX1H0])[CX4H0]
int8
[#6H1][#6H2][#6][#6]#[#7]
int8
[#6]#[#7]
int8
[CX3H0](=[NX2H1])([NX3H1])[CX4H2]
int8
[#6H3][#7][#7]
int8
[#6H3][#7][#6H2]
int8
[CX4H3][NX3H0]
int8
[CX4H2]([NX3H0])[CX4H1]
int8
[#7][#6][#6][#6][#6]=[#7]
int8
[NH1][#6]=[#7]
int8
[#6H2][#7][#7]
int8
[NH1]=[#6][#7]
int8
[#6]=[#7H]
int8
[#7][#6H0]=[#7]
int8
[#7][#6]=[#7]
int8
[#7X3H0]
int8
[#7][#6][#6][#6][#6][#7]
int8
[#7][#7H1]
int8
[#7][#7]
int8
[CX4H2]([NX3H2])[CX3H0]
int8
[#7H2][#6H2]
int8
[#6]1[#6]=[#6][#6][#7]1
int8
[CX4H2]([NX3H1])[CX3H1]
int8
[#7H1][#6X4H1][#6X3]
int8
[#7][#6H2][#6H1]
int8
[#6X3][#6H2][#7]
int8
[#7X3][#6H2]
int8
[#7][#6H2]
int8
[#7H2][#6X4H1][#6X3]
int8
[CX4H1]([NX3H2])([CX4H1])[CX4H1]
int8
[#7H2][#6H1]
int8
[#7][#6][#6]=[#6][#6][#7]
int8
[#7][#6][#6][#6X3]
int8
[#6H3][#6H0][#6H1][#7]
int8
[#7][#6][#6][#6][#7]
int8
[#7][#6][#6][#7]
int8
[#7X3H2]
int8
[#6X3H1]=[#6X3H0][#6X4H1][#7]
int8
[#6H1r5][#7]
int8
[#7][#6][#6]=[#6X3]
int8
[#7][#6][#6X3]
int8
[#6H3][#6H0][#7][#6H3]
int8
[CX4H3][NX3H1]
int8
[#7X3][#6H3]
int8
[#6H3][#7]
int8
[#7][#6][#6H3]
int8
[#7X3H1]
int8
[CX4H2]([CX4H2])[cX3H0]
int8
[CX2H0](#[CX2H1])[cX3H0]
int8
[CX3H0](=[CX3H1])([CX4H1])[CX2H0]
int8
[OX2H1][CX4H1]1[CX4H2][CX4H0]1
int8
[cX3H0]([cX3H1])([cX3H0])[OX2H1]
int8
[#8][#6H2][#6H2][#6X2]
int8
[cX3H0]([oX2H0])([cX3H0])[CX4H3]
int8
[CX4H0]([OX2H1])([CX4H2])([CX4H2])[CX4H2]
int8
[#8]=[#6][#6]=[#6][#6]=[#8]
int8
[CX3H0](=[OX1H0])([OX2H0])[CX4H3]
int8
[CX3H0](=[OX1H0])([OX2H1])[CX3H0]
int8
[CX3H1][CX4H2r0][CX3H1]
int8
[#6X3H0][CX4H2][CX4H2][#6X3H0]
int8
[CX3H0](=[OX1H0])([OX2H0])[CX4H0]
int8
[#6H3][#8][#6H0][#8]
int8
[CX3H1](=[CX3H2])[cX3H0]
int8
[CX3H0](=[CX3H2])([OX2H0])[CX4H3]
int8
[CX3H1](=[OX1H0])[CX2H0]
int8
C=CC=CC#C
int8
[CX4H0]([OX2H0])([CX4H2])([CX4H2])[CX3H0]
int8
[#8]=[#6H1][#6H0][#6]=[#8]
int8
[#8]=[#6][#6H0][#6]=[#8]
int8
[CX4H1]([OX2H0])([CX3H1])[CX3H1]
int8
[CX4H2]([CX4H3])[cX3H0]
int8
[cX3H0]([oX2H0])([cX3H0])[CX4H2]
int8
[oX2H0][cX3H0][cX3H0][CX4H3]
int8
[cX3H0]([cX3H1])([cX3H0])[CX4H3]
int8
[CX3H0](=[OX1H0])([CX4H2])[CX2H0]
int8
[CX4H0]([CX4H3])([CX4H2])([CX4H1])[CX4H1]
int8
[CX4H1]([OX2H0])([CX4H2])[CX2H0]
int8
[CX4H0]([OX2H0])([CX4H3])([CX4H3])[CX4H2]
int8
[#8]=[#6X3][#6X3][#6X3][#6H3]
int8
[CX4H0]([CX4H2])([CX4H2])([CX4H2])[CX4H2]
int8
[CX4H2]([OX2H0])[cX3H0]
int8
[#8][#6X3][#6X3][#6X3][#6H3]
int8
[CX4H0]([CX4H3])([CX4H3])([CX4H2])[CX4H1]
int8
[CX4H1]([CX4H2])([CX4H1])[CX2H0]
int8
[CX4H1]([OX2H0])([OX2H0])[CX3H1]
int8
[CX2H1]#[CX2H0][CX3H1]=[CX3H0]
int8
[CX3H1](=[CX3H0])[CX2H0]
int8
[#6]1[#6][#6]=[#6][#6]=[#6]1
int8
[CX3H0](=[CX3H1])([CX3H1])[CX3H1]
int8
[CX3H0](=[CX3H2])([CX4H1])[CX3H0]
int8
[OX1H0]=[CX3H1][CX4H2][CX4H0]
int8
[CX4H1]([OX2H1])([CX4H3])[CX4H0]
int8
[OX2H0]1[CX4H2][CX4H2][CX4H0]1
int8
[cX3H0][cX3H1][cX3H1][cX3H0]
int8
[CX4H2]([OX2H1])[cX3H0]
int8
[CX4H0]([OX2H0])([CX4H2])([CX4H1])[CX4H1]
int8
[OX2H0]1[CX4H2][CX4H2][CX4H1][CX4H1]1
int8
[CX4H1]([CX4H1])([CX3H1])[CX3H0]
int8
[OX2H0]1[CX4H2][CX4H1]1[CX4H1]
int8
[CX4H1]1[CX4H2][CX4H2][CX4H1]1
int8
[CX3H0](=[CX3H0])([CX4H3])[CX3H1]
int8
[OX2H0]1[CX4H0]([CX4H3])[CX4H1]1
int8
[CX3H0][CX3H1]=[CX3H1][CX3H0]
int8
[CX4H1]([CX4H2])([CX3H0])[CX3H0]
int8
[CX4H1]([OX2H1])([CX4H1])[CX3H1]
int8
CCC#CC=C
int8
[CX3H1](=[CX3H2])[CX2H0]
int8
[CX4H1]([OX2H0])([CX4H1])[CX2H0]
int8
[CX3H0](=[OX1H0])([CX4H3])[CX4H0]
int8
[CX4H1]([OX2H0])([CX3H1])[CX3H0]
int8
[CX4H0]([OX2H1])([CX4H3])([CX4H2])[CX4H2]
int8
[CX4H0]([CX4H2])([CX4H2])([CX4H1])[CX4H1]
int8
[OX2H1][CX4H1]1[CX4H1][CX4H2][CX4H1]1
int8
[OX1H0]=[CX3H1][CX4H1]([CX4H1])[CX4H2]
int8
[#6]1[#8][#6][#6]1=[#8]
int8
[OX2H0]1[CX4H2][CX4H1][CX4H2]1
int8
[OX2H0][CX4H2][CX4H2][OX2H0]
int8
O[CX4H2][CX4H2]O
int8
[OX2H0]1[CX3H1]=[CX3H1][CX4H1][CX4H1]1
int8
[OX2H1][CX4H0][CX4H1]([CX4H2])[CX4H1]
int8
[CX4H1]([OX2H1])([CX4H1])[CX2H0]
int8
[CX4H1]([OX2H0])([OX2H0])[CX4H1]
int8
[CX4]([CX4H3])([CX4H3])[CX4H3]
int8
[CX4H0]([OX2H1])([CX4H2])([CX4H1])[CX3H1]
int8
[#8]=[#6H][#6X3][#6X3H]
int8
[cX3H0]([cX3H1])([cX3H0])[CX4H2]
int8
[CX3H0](=[CX3H1])([CX3H1])[CX3H0]
int8
[OX2H0][CX4H1][CX4H1]([CX4H1])[OX2H0]
int8
[CX2H0](#[CX2H1])[CX3H1]
int8
[CX4H3][cX3H0][oX2H0]
int8
[CX4H3][cX3H0]
int8
[CX4H2][#6X3H0][#6X3H1][#8X2H0]
int8
[cX3H1]([oX2H0])[cX3H0]
int8
[OX2H0][CX4H1][CX4H1]([CX4H2][CX4H1])[CX4H1]
int8
[CX4H0]([OX2H0])([CX4H2])([CX4H1])[CX3H1]
int8
[CX4H1]([OX2H0])([CX4H0])[CX3H1]
int8
[OX2H0]1[CX4H0][CX4H1]1
int8
[CX3H0](=[CX3H2])([CX4H2])[CX4H0]
int8
[CX3H0](=[CX3H1])([CX4H3])[CX3H0]
int8
[OX1H0]=[CX3H0][CX3H0][CX4H3]
int8
[#6X3H1][#8][#6H2][#8]
int8
[OX2H1][CX4H0][CX4H1]([CX4H1])[OX2H0]
int8
[CX4H1]([CX4H3])([CX4H1])[CX4H0]
int8
[#8][#6][#6][#6]=[#6][#8]
int8
[OX2H0][CX4H2][CX4H1]([CX4H1])[CX4H3]
int8
[OX2H0][CX4H2][CX4H1]([CX4H1])[CX3H1]
int8
[#6X2][#6H1][#6X2]
int8
[OX2H1][CX4H1][CX4H1]([CX4H2])[CX4H2]
int8
[OX1H0]=[CX3H0][OX2H0][CX4H2][CX4H1]
int8
[CX3H0](=[CX3H1])([CX4H2])[CX2H0]
int8
[#8]=[#6][#6][#6][#6]=[#8]
int8
[OX1H0]=[CX3H0][CX4H1]([CX4H1])[CX4H1]
int8
[CX4H1]([CX4H1])([CX4H1])[CX3H0]
int8
[CX4H1]([CX4H1])([CX4H1])[CX2H0]
int8
[OX2H1][CX4H1][CX4H1][CX2H0]
int8
O[CH]=[CH]O
int8
[CX4H1]([CX4H2])([CX3H0])[CX2H0]
int8
[CX3H0](=[CX3H1])([CX4H3])[CX4H1]
int8
[CX3H0](=[OX1H0])([OX2H0])[CX3H1]
int8
[CX3H0](=[CX3H2])([OX2H0])[CX3H1]
int8
[CX2H0](#[CX2H0])[CX3H1]
int8
[CX3H1](=[CX3H1])[CX2H0]
int8
[#6X2][#6X3H]
int8
CC=CC#CC
int8
[#8X2H0][#6X3H0][CX4H2][CX4H3]
int8
[#6X3H2]=[#6][#6H2][#8H]
int8
[CX4H1]([OX2H0])([CX4H3])[CX3H0]
int8
[OX2H0r5][CX4H2][OX2H0r5]
int8
[#8][#6H1][#6H2][#6H1]=[#8]
int8
[OX1H0]=[CX3H1][CX4H2][CX4H1]
int8
[CX3H0](=[CX3H0])([OX2H0])[CX4H3]
int8
[OX2H0][CX3H0]=[CX3H0][CX4H3]
int8
[#6X3H1]=[#6X3H1][#6X3H0][#6X3H1]
int8
[OX1H0]=[CX3H0][CX3H1]=[CX3H2]
int8
[OX1H0]=[CX3H1][CX4H2][CX4H2]
int8
[OX2H0][CX4H1]([CX4H1])[CX4H2][CX4H3]
int8
[OX1H0]=[CX3H0][CX4H1]([OX2H0])[CX4H2]
int8
[OX2H0][CX4H2][CX4H1]([CX4H1])[CX4H1]
int8
[#8]1[#6][#6][#8][#6][#6]1
int8
[OX2H1][CX4H2][CX4H1]([OX2H0])[CX4H1]
int8
[#8][#6H1]=[#6H1][#6H3]
int8
[CX4H1]([OX2H1])([CX4H3])[CX3H0]
int8
[#6H3][#6H2][#6H1r4]
int8
[CX3H0](=[OX1H0])([CX4H3])[CX3H0]
int8
[CX3H0](=[CX3H1])([OX2H0])[CX3H0]
int8
[OX2H0][CX4H2][OX2H0][CX3H0]
int8
[CX4H2]([CX3H1])[CX3H1]
int8
[#6]1[#6]=[#6][#6][#6]=[#6]1
int8
[CX4H1]([OX2H0])([OX2H0])[CX4H3]
int8
[OX2H0][CX4H1][CX4H1][OX2H0]
int8
[OX2H0][CX4H2][CX4H1]([OX2H0])[CX4H1]
int8
[CX4H1]([CX4H1])([CX4H1])[CX4H0]
int8
[CX4H0]([OX2H1])([CX4H3])([CX4H1])[CX4H1]
int8
[CX3H0](=[CX3H2])([CX4H3])[CX4H2]
int8
[OX2H0]1[CX4H2][CX4H1]1[CX4H2]
int8
[CX3H0](=[OX1H0])([CX4H2])[CX3H1]
int8
CC#CCC#C
int8
[CX3H0](=[CX3H1])([OX2H0])[CX2H0]
int8
[CX4H1]([CX4H3])([CX4H3])[CX4H0]
int8
[OX2H0]1[CX4H2][CX4H0][CX4H1]1
int8
[CX4H0]([OX2H1])([CX4H2])([CX4H1])[CX4H1]
int8
[#6]1[#8][#6][#6]1[#8]
int8
[CX4H1]([OX2H0])([CX4H3])[CX4H0]
int8
[CX4H1]([CX4H3])([CX4H2])[CX3H1]
int8
[#8]=[#6H1][#6H1][#6H3]
int8
[CX3H2]=[CX3H0][CX3H0]=[CX3H2]
int8
C1OC=CCCC1
int8
[OX2H1][CX4H1][CX4H1]([CX4H1])[CX4H1]
int8
[OX1H0]=[CX3H1][CX4H1]([CX4H1])[CX4H1]
int8
[OX2H1][CX4H1]1[CX4H1][CX4H1]1
int8
[CX4H1]([OX2H1])([CX4H1])[CX4H1]
int8
[CX4H0]([CX4H3])([CX4H2])([CX4H2])[CX4H1]
int8
[CX3H2]=[CX3H0][CX4H1]([CX4H2])[CX4H1]
int8
[CX4H0]([CX4H3])([CX4H2])([CX4H1])[CX3H1]
int8
[CX2H0](#[CX2H0])[CX4H0]
int8
[CX3H1](=[CX3H0])[CX4H0]
int8
[CX4H1]1[CX4H2][CX4H1][CX4H2]1
int8
[CX3H0](=[CX3H2])([OX2H0])[CX4H1]
int8
[OX1H0]=[CX3H0][CX4H1]([CX4H3])[CX4H2]
int8
[CX4H0]([OX2H0])([CX4H2])([CX4H2])[CX3H1]
int8
[OX2H1][CX4H0][CX4H2][CX4H0]
int8
[CX3H2]=[CX3H1][CX4H0][OX2H1]
int8
[CX3H2]=[CX3H0][OX2H0][CX4H2]
int8
[CX3H0](=[CX3H2])([CX4H3])[CX4H0]
int8
[CX4H0]1[CX4H2][CX4H2][CX4H1]1
int8
[CX4H0]([CX4H2])([CX4H2])([CX4H2])[CX4H1]
int8
[CX4H1]([OX2H0])([CX4H3])[CX3H1]
int8
[CX3H2]=[#6X3H0][#6X3H0][#8X2H0]
int8
[CX3H0](=[OX1H0])([OX2H0])[CX3H0]
int8
[CX4H1]1[CX4H2][CX4H2][CX4H2]1
int8
[CX4H1]([OX2H0])([CX4H3])[CX4H3]
int8
[CX4H2][CX4H2][CX4H2][CX4H2]
int8
[CX4H1]([CX4H3])([CX4H2])[CX4H1]
int8
[OX2H0]1[CX4H2][CX4H1]1[CX4H0]
int8
[OX2H0]1[CX4H2][CX4H1]1
int8
[CX4H2]([CX4H0])[CX2H0]
int8
[OX2H0]1[CX4H2][CX4H0][CX4H2]1
int8
CCC=CC#C
int8
[CX3H0](=[CX3H2])([CX4H3])[CX3H0]
int8
[OX2H0]1[CX4H0][CX4H2][CX4H1]1
int8
[OX2H0][CX4H2][CX4H0][OX2H0]
int8
[CX3H0](=[CX3H1])([CX4H3])[CX4H3]
int8
[CX4H3][CX3H0][CX4H2][CX3H1]
int8
[OX2H0]1[CX4H2][CX4H1][CX3H0]=[CX3H1]1
int8
[CX3H0](=[CX3H1])([CX4H2])[CX4H1]
int8
[CX3H0](=[OX1H0])([CX4H2])[CX3H0]
int8
[OX1H0]=[CX3H0][CX4H2][CX4H3]
int8
[CX4H1]([OX2H0])([CX4H1])[CX4H0]
int8
[#6]1[#8][#6][#8][#6]1
int8
[CX4H1]([OX2H0])([OX2H0])[CX4H2]
int8
[OX2H0][CX4H1][OX2H0]
int8
[CX4H0]([OX2H0])([CX4H3])([CX4H2])[CX4H1]
int8
[#8X2H0][#6X3H1]=[#6X3H1][#6X3H0]
int8
[CX4H2]([OX2H0])[CX4H3]
int8
[CX4H1]([CX4H2])([CX3H1])[CX3H1]
int8
[OX2H0r0][CX4H2r0][OX2H0r0]
int8
[CX4H1]([OX2H0])([CX4H2])[CX3H0]
int8
[CX3H0](=[CX3H1])([CX4H3])[CX4H2]
int8
[OX2H1][CX4H1][CX4H1]([CX4H1])[CX4H2]
int8
[OX1H0]=[CX3H1][CX3H0]=[CX3H2]
int8
[#8][#6]=[#6][#6][#6]=[#8]
int8
[OX2H1][CX4H1][CX4H1][OX2H1]
int8
[CX4H0]([CX4H2])([CX4H2])([CX4H1])[CX3H1]
int8
[CX4H1]([OX2H1])([CX4H2])[CX4H0]
int8
[CX4H0]([CX4H3])([CX4H2])([CX4H2])[CX3H0]
int8
[CX4H2]([CX4H0])[CX3H1]
int8
[CX3H0](=[CX3H0])([CX4H2])[CX4H2]
int8
[CX2H0](#[CX2H1])[CX2H0]
int8
CCC#CC#C
int8
[CX2H0](#[CX2H0])[CX2H0]
int8
[#6X2][#6X2]#[#6X2]
int8
[CX4H2]([CX3H0])[CX2H0]
int8
[CX2H0][CX4H2][#6X3H0]
int8
[#8]=[#6][#6H2][#6X2]
int8
[CX4H2]([OX2H1])[CX3H1]
int8
[CX4H1]([CX4H1])([CX3H1])[CX3H1]
int8
C1OCCC=CC1
int8
[CX4H1]([CX4H1])([CX4H1])[CX4H1]
int8
[CX4H1]([CX4H3])([CX4H2])[CX4H2]
int8
[OX2H0][CX4H2][CX3H0][OX2H0]
int8
[CX3H0](=[CX3H0])([OX2H0])[CX4H2]
int8
[CX4H1]([CX4H3])([CX4H2])[CX3H0]
int8
[CX3H0](=[OX1H0])([CX4H1])[CX3H0]
int8
O=CC=O
int8
[#8]=[#6][#6]=[#8]
int8
[OX2H0][CX4H2][CX3H0][CX4H3]
int8
[CX4H3][#6X3H0]=[#6X3H0][CX4H3]
int8
[CX3H0](=[CX3H0])([CX4H3])[CX4H2]
int8
[#8]1[#6]=[#6][#6][#6]=[#6]1
int8
[OX2H1][CX4H2][CX3H0][CX4H2]
int8
[CX4H0]([OX2H1])([CX4H3])([CX4H2])[CX4H1]
int8
[OX2H1][CX4H0][CX4H2][CX4H2]
int8
[#6H3][#6H1r3]
int8
[OX2H0][CX4H1]([CX4H1])[CX4H1][CX4H3]
int8
[CX4H0]([CX4H2])([CX4H2])([CX4H2])[CX3H1]
int8
[#6H3][#6]([#6X3])([#6X3])[#8]
int8
[#8][#6X4H0]([#6X3])([#6X3])
int8
[OX2H1][CX4H2][CX4H1]([CX4H2])[CX4H2]
int8
[CX3H0](=[OX1H0])([CX4H1])[CX3H1]
int8
[OX1H0]=[CX3H0][CX4H1]([CX4H2])[CX3H1]
int8
[CX4H1]([CX4H2])([CX3H1])[CX3H0]
int8
[CX4H2]([OX2H1])[CX2H0]
int8
[OX2H0]1[CX4H1][CX4H2][CX4H1]1
int8
[CX4H1r4][CX4H2r4][CX4H1r4]
int8
[#6]1[#8][#6][#6H2]1
int8
[CX4H3][OX2H0][CX3H1]=[CX3H0]
int8
[CX4H1]([CX4H3])([CX3H1])[CX3H0]
int8
[OX2H0][CX3H1]=[#6X3H0][#8X2H0]
int8
[#8][#6]=[#6][#8]
int8
[CX4H1]([OX2H0])([CX4H2])[CX3H1]
int8
[#8]1[#6][#6][#6]=[#6][#6]1
int8
[#6]1[#6][#6][#6][#6][#6]=[#6]1
int8
[OX2H1][CX4H2][CX4H1]([CX4H1])[CX4H2]
int8
[OX2H0][CX4H2][CX2H0]#[CX2H1]
int8
[CX4H2]([OX2H0])[CX2H0]
int8
[#6X2][#6H2][#8]
int8
[CX3H0](=[OX1H0])([OX2H1])[CX4H2]
int8
[CX3H1](=[CX3H2])[CX3H1]
int8
[CX4H1]([CX4H2])([CX4H2])[CX3H1]
int8
[CX4H3][OX2H0][CX3H1]=[CX3H1]
int8
[CX3H0](=[CX3H2])([CX4H3])[CX4H1]
int8
[CX4H3][CX3H0]=[CX3H2]
int8
[CX4H1]([OX2H1])([CX3H1])[CX3H0]
int8
[#6H3][#8][#6X3H1]
int8
[#6]1[#6H1]([CH3])[#6][#6]1
int8
[CX4H1]([CX4H3])([CX4H2])[CX4H0]
int8
[#6H2][#6H1]=[#6H1][#6H2]
int8
[CX4H2]([CX4H3])[CX3H1]
int8
[CX3H0](=[OX1H0])([OX2H1])[CX4H1]
int8
[OX1H0]=[CX3H0][CX4H1]([OX2H0])[CX4H1]
int8
[CX4H1]([CX4H3])([CX4H1])[CX4H1]
int8
[#8][#6H1][#6H1][#6H3]
int8
[CX3](=O)[OX2H1]
int8
[CX4H0]([OX2H0])([CX4H3])([CX4H3])[CX4H1]
int8
[CX4H3][CX4H0]([CX4H3])[OX2H0]
int8
C1OC([CX4H3])C1
int8
[CX3H0](=[OX1H0])([OX2H0])[CX4H1]
int8
[OX1H0]=[CX3H0][CX4H1]([OX2H1])[CX4H2]
int8
[OX1H0]=[CX3H0][OX2H0][CX4H3]
int8
[#6H3][#6X3][#6X3]=[#6X3H2]
int8
CC=CCC#C
int8
[CX3H0](=[OX1H0])([CX4H1])[CX4H0]
int8
[CX3H1](=[CX3H2])[CX4H0]
int8
[OX1H0]=[CX3H0][CX4H1]([CX4H2])[CX4H2]
int8
[OX2H1][CX4H1]1[CX4H2][CX4H1]1
int8
[OX1H0]=[CX3H0][CX4H1]([CX4H2])[CX4H1]
int8
[CX3H1](=[OX1H0])[CX4H2]
int8
[CX4H1]([CX4H2])([CX4H1])[CX3H0]
int8
[CX4H1]([OX2H1])([CX4H2])[CX4H1]
int8
[OX1H0]=[CX3H0][CX4H2][CX3H0]
int8
[CX4H2]([CX3H0])[CX3H0]
int8
[CX3H0](=[OX1H0])([CX4H2])[CX4H2]
int8
[OX1H0]=[CX3H0][CX4H2][CX3H1]
int8
O=C[CH2][CX3H1]
int8
[CX3H0](=[CX3H2])([CX4H2])[CX4H1]
int8
[CX3H0](=[CX3H2])([CX4H2])[CX4H2]
int8
[CX3H2]=[CX3H0][CX4H2][OX2H0]
int8
[#6X3H2]=[#6][#6H2][#8]
int8
[#6X3][#6]#[#6][#6H3]
int8
[CX4H3][CX2H0]
int8
[#6H2]=[#6][#6X2]
int8
[CX4H2]([OX2H1])[CX4H2]
int8
[CX2H0](#[CX2H0])[CX3H0]
int8
[OX2H1][CX4H0][CX4H2][CX3H0]
int8
[OX1H0]=[CX3H0][CX4H2][CX4H0]
int8
[CX4H2]([CX4H0])[CX3H0]
int8
[CX3H0](=[OX1H0])([CX4H3])[CX4H2]
int8
[#6H3][#6X3H0][#6H2]
int8
[#8X1]=[#6X3][#6H2][#6H0]
int8
[OX2H0]1[CX4H1][CX4H2][CX4H1][CX4H2]1
int8
[CX4H0]([OX2H0])([CX4H2])([CX4H2])[CX4H1]
int8
[CX4H1]([OX2H0])([CX4H2])[CX4H0]
int8
[CX4H1]([CX4H3])([CX4H1])[CX3H1]
int8
[CX4H1]([CX4H2])([CX4H0])[CX3H0]
int8
[OX2H1][CX4H1][CX3H0]=[CX3H2]
int8
[CX4H2]([CX4H2])[CX2H0]
int8
[#6]1[#6]([#8])[#6]1[#8]
int8
[CX4H1]([OX2H1])([CX4H1])[CX4H0]
int8
[#6]1[#6][#6][#6][#6]=[#6]1
int8
[CX4H3][CX3H0][CX3]=O
int8
[CX4H1]([OX2H1])([CX4H0])[CX3H1]
int8
[CX4H2r3][CX4H2r3][CX4H0r3]
int8
[OX1H0]=[CX3H0][CX3H1]=[CX3H1]
int8
[OX1H0]=[CX3H0]1[CX4H1][CX4H1][CX4H2]1
int8
[#6H2][#6H1][#6H1]=[#6H2]
int8
[CX4H1]([OX2H1])([CX4H1])[CX3H0]
int8
[OX2H1][CX4H1]([#6X3H0])[CX4H1]
int8
[#6]1[#6][#6][#6]1=[#8]
int8
[OX2H1][CX4H0][CX4H2][CX4H3]
int8
[CX4H0]([OX2H1])([CX4H2])([CX4H2])[CX3H1]
int8
[CX4H2]([CX4H3])[CX4H0]
int8
[CX3H1](=[CX3H1])[CX4H0]
int8
[CX4H1]([CX4H3])([CX4H3])[CX4H1]
int8
[#8]=[#6][#6H2][#8]
int8
[OX1H0]=[CX3H0][CX4H1]([CX4H1])[CX4H3]
int8
[CX4H1]([CX4H3])([CX4H1])[CX3H0]
int8
[CX3H0](=[OX1H0])([CX4H2])[CX4H1]
int8
[CX3H0](=[CX3H1])([CX4H1])[CX3H1]
int8
[#8][#6H][#6X3][#6X3H]
int8
[CX4H1]([OX2H1])([CX4H2])[CX3H0]
int8
[CX4H](O)CO
int8
[#8H][#6X4H1][#6X3H0]
int8
[CX3H0](=[CX3H2])([OX2H0])[CX4H0]
int8
[#8][#6X3]=[#6X3][#6X3][#6H3]
int8
[CX3H0][CX4H2][CX3H1]=[CX3H0]
int8
[CX3H0](=[CX3H1])([CX4H3])[CX3H1]
int8
[CX3H1](=[OX1H0])[OX2H0]
int8
[OX2H0]1[CX4H1][CX4H1]1
int8
[CX4H1]([OX2H0])([CX4H1])[CX3H0]
int8
[#6]1[#6][#6][#6][#6][#6]1
int8
[CX3H1](=[CX3H1])[cX3H0]
int8
[#8X2H0][#6X3H1][#6X3H1][#6X3H0]
int8
[cX3H1]([oX2H0])[cX3H1]
int8
o[cH]
int8
[CX3H2]=[CX3H1][CX4H1]([CX4H1])[OX2H0]
int8
[OX2H0]1[CX4H2][CX4H1][CX4H1]1
int8
[OX2H0][CX4H2][CX4H1]([CX4H2])[CX4H1]
int8
[CX4H1]([OX2H0])([CX4H1])[CX3H1]
int8
[OX2H0][CX4H1][CX3H1]
int8
[OX2H0r4][CX4H1r4][CX4H1r4]
int8
C1COC1
int8
O[CH][CX3]=[CX3H2]
int8
[OX1H0]=[CX3H0][CX2H0]#[CX2H1]
int8
C=CCCC#C
int8
[CX2H0](#[CX2H1])[CX3H0]
int8
[CX3H0](=[CX3H2])([CX3H1])[CX3H0]
int8
[CX3H1](=[CX3H1])[CX4H3]
int8
[CX4H1]([CX4H3])([CX4H3])[CX3H0]
int8
[CX3H0](=[OX1H0])([CX4H1])[CX4H1]
int8
[OX2H0][CX4H2][CX4H1]([CX4H2])[CX4H2]
int8
[CX4H1]([CX4H2])([CX4H2])[CX4H2]
int8
[OX2H0][CX4H2][CX4H1][CX4H2]
int8
[CX4H2]([OX2H0])[CX4H1]
int8
[CX3H0](=[CX3H0])([CX4H3])[CX4H3]
int8
[CX4H3][CX3H0][CX4H3]
int8
[CX3H0](=[CX3H0])([CX4H2])[CX3H1]
int8
[OX1H0]=[CX3H1][CX3H0][CX4H2]
int8
[CX4H2]([CX4H3])[CX4H2]
int8
[#8]=[#6X3][#6X3]=[#6X3][#6H3]
int8
[CX4H1]([CX4H2])([CX4H1])[CX4H0]
int8
[#8][#6H2][#6H0][#6H2][#8]
int8
O1CC=CC1
int8
[CX3H0](=[CX3H1])([CX4H2])[CX4H2]
int8
[CX3H1](=[CX3H2])[OX2H0]
int8
[CX4H2]([OX2H0])[CX3H0]
int8
[#6H2][#6X3H0][#6H2]
int8
[CX3H0](=[OX1H0])([CX4H3])[CX4H1]
int8
[#6X3H2]=[#6X3][#6X3]=[#6X3H2]
int8
[CX3H0](=[CX3H2])([CX4H1])[CX3H1]
int8
[CX3H1](=[CX3H2])[CX3H0]
int8
[OX1H0]=[CX3H0][CX4H3]
int8
[#6H3][#6][#6][#6H3]
int8
[CX4H2]1[CX4H0][CX4H2][CX4H1]1
int8
[CX3H0](=[CX3H2])([CX4H1])[CX4H1]
int8
[CH3]CC[OH]
int8
[CX4H0]([OX2H0])([CX4H3])([CX4H2])[CX3H1]
int8
[CX3H1](=[OX1H0])[CX4H0]
int8
[OX1H0]=[cX3H0][cX3H1]
int8
[cX3H0][cX3H1][cX3H0][OX2H1]
int8
O=[cX3]
int8
[OX2H][cX3]:[c]
int8
[#6X3H1][#6X3H1][#6X3H0][#6X3H1]
int8
[cX3H1]([cX3H0])[cX3H0]
int8
[#6]1[#6][#6][#6][#6][#6][#6]1
int8
[cH]cO
int8
[cX3H1]([cX3H1])[cX3H1]
int8
[cX3H1]([cX3H1])[cX3H0]
int8
[cH][cH]
int8
[cH]
int8
[#6X3][#6X3][#6X3][#6X3]
int8
[#8]=[#6][#6H1][#6H1]
int8
O=[#6][#6][#6X3]
int8
[CX3H0](=[CX3H2])([CX4H2])[CX3H0]
int8
[CX3H0](=[CX3H1])([CX4H2])[CX3H0]
int8
[CX4H2]([CX4H3])[CX3H0]
int8
[CX4H2][#6X3H0]=[#6X3H1][#8X2H0]
int8
[CX4H2][OX2H0][CX3H1]=[CX3H0]
int8
[CX3H1](=[CX3H0])[OX2H0]
int8
O[CX3H]=[CH0]
int8
[CX3H]O[CX4H2]
int8
[#6X3]=[#6][#6][#6H3]
int8
[OX2H0][CX3H1]=[CX3H1][CX3H1]
int8
[CX4H3][CX3H1]=[CX3H0][OX2H0]
int8
[#8][#6H]=[#6X3][#6X3H]
int8
[#6H3][#6]=[#6][#6H3]
int8
[CX3H1](=[CX3H0])[CX4H3]
int8
[CX4H3][CX3H1]
int8
[CX4H1]([CX4H3])([CX4H3])[CX4H2]
int8
[CX4H1]([OX2H1])([CX4H2])[CX2H0]
int8
[CX2H1]#[CX2H0][CX4H1][OX2H1]
int8
[CHX4]([CH3X4])[CH3X4]
int8
[CX4H1][CX4H2][CX4H2][CX4H1]
int8
[CX4H1]([CX4H2])([CX4H2])[CX2H0]
int8
[CX4H0]([OX2H0])([CX4H2])([CX4H2])[CX4H2]
int8
[OX2H0][CX4H0]([CX4H2])[CX4H2][CX4H1]
int8
[CX4H2]([CX4H2])[CX4H0]
int8
[CX4H2r3][CX4H0r3][OX2H0r3]
int8
C1OC1
int8
C1CCCC1
int8
[#6]1[#6][#6][#6][#6]1
int8
[CX2H0](#[CX2H1])[CX4H1]
int8
[OX1H0]=[CX3H0][CX3H1]=[CX3H0]
int8
[OX2H1][CX4H2][#6X3H0][#8X2H0]
int8
[CX3H0](=[CX3H2])([OX2H0])[CX3H0]
int8
[CX3H0](=[OX1H0])([CX3H1])[CX3H0]
int8
[OX2H1][CX4H2][CX3H0]=[CX3H1]
int8
[#8][#6][#6]=[#6][#6]=[#8]
int8
[CX4H2]([OX2H1])[CX3H0]
int8
[OX2H1][CX4H2][#6X3H0]
int8
[CX3H0](=[CX3H1])([OX2H0])[CX4H2]
int8
CC=CCC=C
int8
[CX3H2]=[CX3H0][CX3]=O
int8
[#6X3][#6X3][#6X3]=[#6X3]
int8
[#8]=[#6H0][#6H1]
int8
[CX3H2]=[CX3H0][CX3H0]
int8
[#8][#6X3][#6X3]=[#6X3][#6H3]
int8
[#8]1[#6][#6]=[#6][#6]=[#6]1
int8
[#6X3][#6]=[#6][#6H3]
int8
[#8][#6H2][#6H1]=[#6H0]
int8
[CX3H1](=[CX3H0])[CX3H0]
int8
[#8][#6]=[#6][#6X3]
int8
[OX2H0][CX4H1]1[CX4H1][CX4H1]1
int8
[CX4H2]([CX4H3])[CX4H1]
int8
[CX3H1](=[CX3H0])[CX4H1]
int8
[CX4H1]([OX2H0])([CX4H1])[CX4H1]
int8
[CX4H](O)([CH])[CH]
int8
[CX3H0](=[CX3H1])([OX2H0])[CX4H3]
int8
[OX2H0][CX3H0][CX4H3]
int8
[#6H3][#6]=[#6X3]
int8
[CX4H3][CX3H0]
int8
[CX4H3][CX3]
int8
O=C[CH2][CH2]O
int8
O=[CX3H0][CX4H2][CX4H2]
int8
[CX3H0](=[OX1H0])([CX4H2])[CX4H0]
int8
[OX1H0]=[CX3H0][CX4H0][CX4H3]
int8
[OX1H0]=[CX3H0]([#6])[CX4H2]
int8
[CX4H2]([CX4H2])[CX3H0]
int8
[#6H3][#6][#6X3]
int8
[CX4H0]([OX2H0])([CX4H3])([CX4H1])[CX4H1]
int8
[OX2H0][CX3H1]=[CX3H1][CX4H1]
int8
[CX4H0]1[CX4H1][CX4H1]1
int8
[CX4H1]([CX4H1])([CX4H0])[CX3H1]
int8
[#6]1[#6]([#6H3])[#6]1
int8
[CX4H3][CX4H0r3]
int8
[#8]1[#6][#6][#6][#6]=[#6]1
int8
[OX2H0][CX4H2][CX4H0]([#6])([#6])[#6]
int8
[CX4H0]([CX4H3])([CX4H2])([CX4H2])[CX4H2]
int8
[CX4H2]([CX4H0])[CX4H0]
int8
[CX4H0]([OX2H0])([CX4H3])([CX4H2])[CX4H2]
int8
[#6H3][#6H0]([#6H2])[#6H2]
int8
[#6]1[#6][#6][#6]1[#8]
int8
C1CCC1
int8
[CX4H1]([CX4H2])([CX4H0])[CX3H1]
int8
[#6H0]([#6H3])([#6H3])[#8]
int8
[#8][#6H2][#6H][#6X3]
int8
[CX4H3][CX4H0][CX4H3]
int8
[CX3H1](=[OX1H0])[CX4H1]
int8
[#8][#6H2][#6H1][#6H0]
int8
[CX4H2]([OX2H1])[CX4H1]
int8
[#8H][#6H2][#6H1]
int8
[CX4H2](O)[CHX4]
int8
O=[CX3][CX4H]
int8
O=[#6][#6H][#6H0]
int8
[OX2H1][CX4H0][CX4H3]
int8
[CX4H2]CC=O
int8
[CX4H3][CX4H0]
int8
[#6H3][#6H0]
int8
[#6H2][#6H1][#6H1][#6H2]
int8
[CX4H1]([CX4H2])([CX4H2])[CX4H1]
int8
[OX2H0][CX4H2][CX4H2][CX4H2]
int8
[CH2X4](O)[CX4H2][CX4H2]
int8
[CX4H2]([CX4H2])[CX4H2]
int8
[CX4H2]([CX3H1])[CX2H0]
int8
CC#CCC=C
int8
[CX2H0](#[CX2H0])[CX4H1]
int8
O[CH][CX2]
int8
[#6X2][#6X4H1]
int8
[CX4H1]([OX2H1])([CX4H2])[CX4H2]
int8
[CX4H3][OX2H0][CX4H2]
int8
[CX4H2]([CX4H1])[CX3H1]
int8
[CX4H3][OX2H0]
int8
[CX3H1](=[CX3H2])[CX4H2]
int8
[CX4H2]([CX4H3])[CX2H0]
int8
[CX4H1]([OX2H1])([CX4H3])[CX4H2]
int8
CCCC#CC
int8
[CX4H3][CX4H2]
int8
CCC#CCC
int8
[CX2H0](#[CX2H0])[CX4H2]
int8
[#8][#6H1][#6H2][#6H1][#8]
int8
[#8][#6H2][#6X3H]=[#6X3H]
int8
C1OCCCC=C1
int8
[CX4H1]([OX2H1])([CX4H2])[CX3H1]
int8
O[CX4H1][CX3H1]=[CX3H1]
int8
[#6X3H1][#6X4H][#8H]
int8
[#8][#6H][#6X3]=[#6X3H]
int8
O[CX4H1][CX3H1]
int8
[#8][#6][#6]=[#6][#6][#8]
int8
[CX4H2]([OX2H0])[CX3H1]
int8
[#8][#6H2][#6H]=[#6X3]
int8
O[CX4H2][CX3H1]
int8
[#6X3][#6H2][#8]
int8
[#8][#6][#6]=[#6X3]
int8
[CX4H1]([OX2H0])([CX4H3])[CX4H2]
int8
[CHX4]([CH3X4])[CH2X4]
int8
[#6X4H2][#6H1][#8H]
int8
[#6X3H][#6H2][#6H2][#8]
int8
[CX3H1](=[OX1H0])[CX3H0]
int8
[CX3H0](=[CX3H1])([OX2H0])[CX3H1]
int8
[#8][#6][#6]=[#8]
int8
[#6X3H1][#6X3H1]=[#6X3H0][#6X3H1]
int8
C=CC=CC=C
int8
[CX3H1](=[CX3H0])[CX3H1]
int8
[#6X3H1]=[#6X3H1][#6X3H0]=[#6X3H1]
int8
[CX3H0](=[CX3H1])([CX4H2])[CX3H1]
int8
[#6]1[#6]=[#6][#6]=[#6]1
int8
[#6X3][#6X3]=[#6X3][#6X3]
int8
[CX3H1](=[OX1H0])[CX3H1]
int8
[CX3H1](=[CX3H1])[CX3H1]
int8
[#8]=[#6][#6H1]=[#6H1]
int8
O=C[CX3H]
int8
CC=CC=CC
int8
[#8]=[#6H1][#6H1]
int8
[#8]=[#6H][#6X3]=[#6X3H]
int8
O=[#6][#6]=[#6X3]
int8
[CX3H1](=O)[#6]
int8
[CX4H1]([OX2H0])([CX4H3])[CX4H1]
int8
[CX4H1]([CX4H1])([CX4H1])[CX3H1]
int8
[OX2H0][CX4H1][CX4H1]([CX4H1])[CX4H2]
int8
[CX4H1]([CX4H2])([CX4H1])[CX4H1]
int8
[#6X4H1][#6X4H1][#6X4H1]
int8
[CX3H1](=[CX3H2])[CX4H1]
int8
[#6H][#8][#6H]
int8
[OX2H0][CX4H1]1[CX4H2][CX4H1]1
int8
[CX4H1]([OX2H0])([CX4H2])[CX4H1]
int8
[CX4H1r3][CX4H2r3][CX4H1r3]
int8
O[CX4H]([CX4H2])[CX4H1]
int8
[#6H3][#6H1r5]
int8
[CX3H2]=[CX3H1]
int8
[CX4H2]([CX4H1])[CX4H1]
int8
[OX2H0][CX4H1][CX4H3]
int8
[CX4H2]([CH])[CH]
int8
[CX3H0](=[CX3H1])([OX2H0])[CX4H1]
int8
[CX4H1]([CX4H2])([CX4H2])[CX3H0]
int8
[#6H1][#6H2][#6H2][#6H1]
int8
[CX3H2]=[CX3H0][OX2H0][CX3H0]
int8
[CX4H2]([CX4H2])[CX3H1]
int8
[CX3H1](=[CX3H0])[CX4H2]
int8
[#8][#6H0]=[#6H1]
int8
[#6X3H1]=[#6X3H0]
int8
C1OCCC1
int8
[CX4H2]([OX2H1])[CX4H0]
int8
[CX2H0](#[CX2H1])[CX4H0]
int8
[CX4H2r3][CX4H2r3][CX4H1r3]
int8
[#6H2]1[#6H2][#6]1
int8
[#6H2r3][#6H2r3]
int8
[#6H2][#6][#6X2]
int8
[CX3H2]=[CX3H0][CX4H2][CX3H1]
int8
[OX2H0][CX3H1]=[CX3H1][CX4H2]
int8
[#8X2H0][#6X3H0][CX4H2][CX3H1]
int8
[CX3H1](=[CX3H1])[OX2H0]
int8
[O][CX3H1]=[CX3H1]
int8
[CX3H](O)
int8
O1CCC=C1
int8
[CX4H2]([CX3H1])[CX3H0]
int8
[#6X3][#6H2][#6X3]
int8
[CX3H1](=[CX3H1])[CX4H2]
int8
[CX3H0](=[CX3H2])([OX2H0])[CX4H2]
int8
[OX2H0][CX3H0]=[CX3H2]
int8
[CX3H2]=CO
int8
[#8][#6]=[#6H2]
int8
[CX4H2][CX3H]
int8
[CX3H0](=[CX3H2])([CX4H2])[CX3H1]
int8
[CX4H1]([OX2H1])([CX4H3])[CX4H1]
int8
CCC=CC=C
int8
[CX4H1]([CX4H2])([CX4H1])[CX3H1]
int8
[CX3H2]=[CX3H0][CX3H1]=[CX3H1]
int8
[CX3H2]=[CX3H0]([#6])[#6]
int8
[CX4H3][CX4H1][OX2H1]
int8
[#6X4H3][#6][#8H]
int8
[CX3H1](=[CX3H1])[CX4H1]
int8
[#6X3H1][#6H1][#6H2]
int8
[OH][CX4H]
int8
[CX3H1](=[CX3H1])[CX3H0]
int8
[#6X3]=[#6X3][#6X3]=[#6X3]
int8
[#6X3H1][#6X3H0]
int8
[#6X3][#6X3]
int8
[#6X3][#6][#6][#6H3]
int8
[CX3H][CX4H]
int8
[#8][#6H1][#6H1]
int8
[CX4H3][CX4H1]
int8
[CX4H3][CX4]O
int8
[#6H3][#6][#6]
int8
[CH3][#6][#8]
int8
[CX4H3][#6]
int8
[CX4H3]
int8
[#6H1][#6H1]
int8
CCC=CCC
int8
[#6]1[#6][#6][#6]=[#6]1
int8
C=CCCC=C
int8
CCCC=CC
int8
CCCCC=C
int8
[CHX3]=[CHX3]
int8
[#8][#6][#6][#6X3]
int8
[#6H2][#6X3H0]=[#6H2]
int8
[CX3H2]=[CX3H0]
int8
[CX4H2][CX3]=C
int8
[CH2X3](=C)
int8
[#6X3H2]
int8
[CHX3](=C)C
int8
[CX3H0](=[OX1H0])([OX2H0])[CX4H2]
int8
[OX1H0]=[CX3H0]([#8])[CX4H2]
int8
O=[CX3H0][CX4H2][CX4H1]
int8
[#8]=[#6][#6H2][#6H1]
int8
[CX3](=[OX1])O
int8
[#8]=[#6][#8]
int8
[CX4H1r3][CX4H2r3][CX4H0r3]
int8
C1OCCCCC1
int8
[#8][#6][#6][#6][#6]=[#8]
int8
[CX4H0]([OX2H1])([CX4H2])([CX4H2])[CX4H1]
int8
[OX2H1][CX4H0][CX4H2][CX4H1]
int8
[#6H2r3][#6H0r3]
int8
[CX4H2]([CX4H1])[CX4H0]
int8
[OX2H1][CX4H0][CX4H2][OX2H0]
int8
[CX4H2][CX3]=O
int8
[#8][#6][#6][#6][#6][#8]
int8
[CX4H2]([OX2H0])[CX4H0]
int8
[OX2H0][CX4H2][#6H0]
int8
[CX3](=[OX1])C
int8
[#8]1[#6][#6][#6][#6][#6]1
int8
C1CC1O
int8
[#8X2H0][#6X3H0][CX4H2][CX4H1]
int8
[OX2H1][CX4H0][CX4H1]([CX4H2])[CX4H2]
int8
[CX4H1]([CX4H2])([CX4H2])[CX4H0]
int8
[#8][#6][#6H2][#8]
int8
[#8][#6][#6][#8]
int8
[#6H2]1[#6][#6]1
int8
[#6H2r3]
int8
[#6H2][#6H1r3]
int8
C1CC1
int8
[#8][#6H0][#6H1]
int8
[OX2H0][CX3H0][CX4H2]
int8
[CX4H2]([CX4H1])[CX3H0]
int8
CCCCCC
int8
[OX2H1]
int8
[OX2H0r6][CX4H2r6][OX2H0r6]
int8
[OX2H0][CX4H2][CX4H2][CX4H1][OX2H0]
int8
[CX4H1r6][CX4H2r6][CX4H2r6][OX2H0r6]
int8
[CX4H2]([OX2H0])[OX2H0]
int8
[CX4H2][OX2H0][CX4H2]
int8
[CX2H0](#[CX2H1])[CX4H2]
int8
[CX4H1]([OX2H0])([CX4H2])[CX4H2]
int8
[OX2H0][CX4H1][CX4H2][CX4H2]
int8
[OX2H0][CX4H2][CX4H2][CX4H1]
int8
[CX4H2]([CX4H1])[CX2H0]
int8
[#6H2][#6]#[#6X2]
int8
[#6H2][#6X2]
int8
[#6H2][#8][#6H1]
int8
[CX4H2]([OX2H0])[CX4H2]
int8
[CH2X4](O)[CX4H2]
int8
O[CX4H][CX4H2]
int8
CCCCC#C
int8
[CX2H1]#[CX2H0]
int8
[$([CX2]#C)]
int8
[CX4H2]([CX4H2])[CX4H1]
int8
[CX4H2][CX4H2]
int8
[CX4H]O
int8
[CX4H2]([#6])[O]
int8
[#6H1]([#6H2])[#6H2]
int8
[#8][#6][#6H2]
int8
OCC[CH2]
int8
[CX4H2]([#6])[#6]
int8
[#6H1][#6H2]
int8
[#6H1]
int8
C#C
[4.5507515977760704e-8,4.4721293335214796e-8,4.462167524366123e-8,4.507477058268705e-8,4.51460877570(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
1
C#CC#C
[3.917225654959111e-8,3.9066296864120886e-8,3.9028481779723734e-8,3.9617081171172686e-8,4.0278454349(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
C#CC(=O)Oc1ccccc1
[2.1812014949773584e-7,2.1833706398410868e-7,2.1753341172825458e-7,2.1885857393044716e-7,2.166758719(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
1
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
C#CC(c1ccccc1)C(C#C)c1ccccc1
[4.5730388364972896e-7,4.5890286060057406e-7,4.5828485895071935e-7,4.601774321599805e-7,4.5891806621(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
C#CC1(n2cnc3ccccc3c2=O)CCCCC1
[7.56804240609199e-7,7.502768539779936e-7,7.471314233953308e-7,7.500130436710606e-7,7.45837610338639(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
1
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
1
0
0
0
0
0
1
0
1
C#Cc1c(C#C)c(C#C)c(C#C)c(C#C)c1C#C
[3.0414707197223834e-8,3.149584415496065e-8,3.046193342015613e-8,3.056615227592374e-8,3.054501362953(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
C#Cc1cc(C(=O)c2ccccc2)ccc1O
[3.5556502098188503e-7,3.544234914443223e-7,3.534461825438484e-7,3.536565031936334e-7,3.537872430570(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
1
1
1
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
C#Cc1cccc2[nH]cc(CC#N)c12
[1.9653991500945267e-7,1.975474646087605e-7,1.9795339767370024e-7,2.0014186929984135e-7,1.9755511004(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
1
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
1
0
0
0
0
0
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
1
0
0
0
0
0
0
0
1
0
1
C#Cc1cc(C=O)c2cccccc1-2
[5.078916274214862e-7,5.034859213992604e-7,5.02870250329579e-7,5.013376380702539e-7,5.00045587159547(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
1
1
1
1
1
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
1
C#CC1=CC(=O)CCC1
[3.2263795901599224e-7,3.213505124222138e-7,3.254594389545673e-7,3.235058727568685e-7,3.258241179082(...TRUNCATED)
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
0
1
0
0
1
1
0
0
0
0
1
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
1
1
0
1
0
0
0
0
0
1
0
1
End of preview. Expand in Data Studio

Spectral Properties Dataset

Molecular spectra paired with computed structural properties relevant to each spectral type.

Subsets

  • cnmr: 13C NMR spectra with carbon environment properties
  • hnmr: 1H NMR spectra with hydrogen environment properties
  • ir: IR spectra with functional group properties
  • uv: UV-Vis spectra with chromophore/conjugation properties
  • ms: Mass spectra with fragmentation-relevant properties

Column Standardization

All subsets use spectra_y as the intensity/spectrum column name for consistency.

Usage

from datasets import load_dataset

# Load a specific subset
uv = load_dataset("jablonkagroup/sfm-experimental-data", "uv")
cnmr = load_dataset("jablonkagroup/sfm-experimental-data", "cnmr")
ir = load_dataset("jablonkagroup/sfm-experimental-data", "ir")
hnmr = load_dataset("jablonkagroup/sfm-experimental-data", "hnmr")
ms = load_dataset("jablonkagroup/sfm-experimental-data", "ms")

# Access train split
train_data = uv["train"]

Properties

Each subset contains SMILES, spectral data (spectra_y), and properties directly relevant to that spectral technique.

Downloads last month
492