id	sid	tid	token	lemma	pos
eurjchem-2106	1	1	nitroisatin	nitroisatin	PROPN
eurjchem-2106	1	2	dithiocarbazate	dithiocarbazate	PROPN
eurjchem-2106	1	3	:	:	PUNCT
eurjchem-2106	1	4	synthesis	synthesis	NOUN
eurjchem-2106	1	5	,	,	PUNCT
eurjchem-2106	1	6	structural	structural	ADJ
eurjchem-2106	1	7	characterization	characterization	NOUN
eurjchem-2106	1	8	,	,	PUNCT
eurjchem-2106	1	9	dft	dft	NOUN
eurjchem-2106	1	10	,	,	PUNCT
eurjchem-2106	1	11	and	and	CCONJ
eurjchem-2106	1	12	docking	dock	VERB
eurjchem-2106	1	13	studies	study	NOUN
eurjchem-2106	1	14	european	european	PROPN
eurjchem-2106	1	15	journal	journal	PROPN
eurjchem-2106	1	16	of	of	ADP
eurjchem-2106	1	17	chemistry	chemistry	NOUN
eurjchem-2106	1	18	12	12	NUM
eurjchem-2106	1	19	(	(	PUNCT
eurjchem-2106	1	20	3	3	NUM
eurjchem-2106	1	21	)	)	PUNCT
eurjchem-2106	1	22	(	(	PUNCT
eurjchem-2106	1	23	2021	2021	NUM
eurjchem-2106	1	24	)	)	PUNCT
eurjchem-2106	1	25	235	235	NUM
eurjchem-2106	1	26	-	-	SYM
eurjchem-2106	1	27	241	241	NUM
eurjchem-2106	1	28	european	european	PROPN
eurjchem-2106	1	29	journal	journal	PROPN
eurjchem-2106	1	30	of	of	ADP
eurjchem-2106	1	31	chemistry	chemistry	NOUN
eurjchem-2106	1	32	issn	issn	VERB
eurjchem-2106	1	33	2153	2153	NUM
eurjchem-2106	1	34	-	-	SYM
eurjchem-2106	1	35	2249	2249	NUM
eurjchem-2106	1	36	(	(	PUNCT
eurjchem-2106	1	37	print	print	NOUN
eurjchem-2106	1	38	)	)	PUNCT
eurjchem-2106	1	39	/	/	PUNCT
eurjchem-2106	1	40	issn	issn	PROPN
eurjchem-2106	1	41	2153	2153	NUM
eurjchem-2106	1	42	-	-	SYM
eurjchem-2106	1	43	2257	2257	NUM
eurjchem-2106	1	44	(	(	PUNCT
eurjchem-2106	1	45	online	online	ADJ
eurjchem-2106	1	46	)	)	PUNCT
eurjchem-2106	1	47	–	–	PUNCT
eurjchem-2106	2	1	copyright	copyright	NOUN
eurjchem-2106	2	2	©	©	PROPN
eurjchem-2106	2	3	2021	2021	NUM
eurjchem-2106	2	4	the	the	DET
eurjchem-2106	2	5	authors	author	NOUN
eurjchem-2106	2	6	–	–	PUNCT
eurjchem-2106	2	7	atlanta	atlanta	PROPN
eurjchem-2106	2	8	publishing	publishing	PROPN
eurjchem-2106	2	9	house	house	PROPN
eurjchem-2106	2	10	llc	llc	PROPN
eurjchem-2106	2	11	–	–	PUNCT
eurjchem-2106	2	12	printed	print	VERB
eurjchem-2106	2	13	in	in	ADP
eurjchem-2106	2	14	the	the	DET
eurjchem-2106	2	15	usa	usa	PROPN
eurjchem-2106	2	16	.	.	PUNCT
eurjchem-2106	3	1	this	this	DET
eurjchem-2106	3	2	work	work	NOUN
eurjchem-2106	3	3	is	be	AUX
eurjchem-2106	3	4	published	publish	VERB
eurjchem-2106	3	5	and	and	CCONJ
eurjchem-2106	3	6	licensed	license	VERB
eurjchem-2106	3	7	by	by	ADP
eurjchem-2106	3	8	atlanta	atlanta	PROPN
eurjchem-2106	3	9	publishing	publishing	PROPN
eurjchem-2106	3	10	house	house	PROPN
eurjchem-2106	3	11	llc	llc	PROPN
eurjchem-2106	3	12	–	–	PUNCT
eurjchem-2106	3	13	cc	cc	PROPN
eurjchem-2106	3	14	by	by	ADP
eurjchem-2106	3	15	nc	nc	PROPN
eurjchem-2106	3	16	–	–	PUNCT
eurjchem-2106	3	17	some	some	DET
eurjchem-2106	3	18	rights	right	NOUN
eurjchem-2106	3	19	reserved	reserve	VERB
eurjchem-2106	3	20	.	.	PUNCT
eurjchem-2106	4	1	https://dx.doi.org/10.5155/eurjchem.12.3.235-241.2106	https://dx.doi.org/10.5155/eurjchem.12.3.235-241.2106	PROPN
eurjchem-2106	4	2	european	european	PROPN
eurjchem-2106	4	3	journal	journal	PROPN
eurjchem-2106	4	4	of	of	ADP
eurjchem-2106	4	5	chemistry	chemistry	NOUN
eurjchem-2106	4	6	view	view	NOUN
eurjchem-2106	4	7	journal	journal	PROPN
eurjchem-2106	4	8	online	online	PROPN
eurjchem-2106	4	9	view	view	NOUN
eurjchem-2106	4	10	article	article	NOUN
eurjchem-2106	4	11	online	online	PROPN
eurjchem-2106	4	12	nitroisatin	nitroisatin	PROPN
eurjchem-2106	4	13	dithiocarbazate	dithiocarbazate	PROPN
eurjchem-2106	4	14	:	:	PUNCT
eurjchem-2106	4	15	synthesis	synthesis	NOUN
eurjchem-2106	4	16	,	,	PUNCT
eurjchem-2106	4	17	structural	structural	ADJ
eurjchem-2106	4	18	characterization	characterization	NOUN
eurjchem-2106	4	19	,	,	PUNCT
eurjchem-2106	4	20	dft	dft	NOUN
eurjchem-2106	4	21	,	,	PUNCT
eurjchem-2106	4	22	and	and	CCONJ
eurjchem-2106	4	23	docking	dock	VERB
eurjchem-2106	4	24	studies	study	NOUN
eurjchem-2106	4	25	pedro	pedro	PROPN
eurjchem-2106	4	26	henrique	henrique	PROPN
eurjchem-2106	4	27	do	do	AUX
eurjchem-2106	4	28	nascimento	nascimento	PROPN
eurjchem-2106	4	29	pereira	pereira	PROPN
eurjchem-2106	4	30	1	1	NUM
eurjchem-2106	4	31	,	,	PUNCT
eurjchem-2106	4	32	jackelinne	jackelinne	NOUN
eurjchem-2106	4	33	camargo	camargo	PROPN
eurjchem-2106	4	34	lima	lima	PROPN
eurjchem-2106	4	35	2	2	NUM
eurjchem-2106	4	36	,	,	PUNCT
eurjchem-2106	4	37	victor	victor	PROPN
eurjchem-2106	4	38	marcelo	marcelo	PROPN
eurjchem-2106	4	39	deflon	deflon	PROPN
eurjchem-2106	4	40	2	2	NUM
eurjchem-2106	4	41	,	,	PUNCT
eurjchem-2106	4	42	geoffroy	geoffroy	PROPN
eurjchem-2106	4	43	roger	roger	PROPN
eurjchem-2106	4	44	pointer	pointer	PROPN
eurjchem-2106	4	45	malpass	malpass	PROPN
eurjchem-2106	4	46	1	1	NUM
eurjchem-2106	4	47	,	,	PUNCT
eurjchem-2106	4	48	ronaldo	ronaldo	PROPN
eurjchem-2106	4	49	junio	junio	PROPN
eurjchem-2106	4	50	de	de	PROPN
eurjchem-2106	4	51	oliveira	oliveira	PROPN
eurjchem-2106	4	52	1	1	NUM
eurjchem-2106	4	53	and	and	CCONJ
eurjchem-2106	4	54	pedro	pedro	PROPN
eurjchem-2106	4	55	ivo	ivo	PROPN
eurjchem-2106	4	56	da	da	PROPN
eurjchem-2106	4	57	silva	silva	PROPN
eurjchem-2106	4	58	maia	maia	PROPN
eurjchem-2106	4	59	1	1	NUM
eurjchem-2106	4	60	,	,	PUNCT
eurjchem-2106	4	61	*	*	PROPN
eurjchem-2106	4	62	1	1	NUM
eurjchem-2106	4	63	núcleo	núcleo	X
eurjchem-2106	4	64	de	de	X
eurjchem-2106	4	65	desenvolvimento	desenvolvimento	PROPN
eurjchem-2106	4	66	de	de	PROPN
eurjchem-2106	4	67	compostos	compostos	PROPN
eurjchem-2106	4	68	bioativos	bioativos	NOUN
eurjchem-2106	4	69	,	,	PUNCT
eurjchem-2106	4	70	universidade	universidade	PROPN
eurjchem-2106	4	71	federal	federal	PROPN
eurjchem-2106	4	72	do	do	VERB
eurjchem-2106	4	73	triângulo	triângulo	PROPN
eurjchem-2106	4	74	mineiro	mineiro	PROPN
eurjchem-2106	4	75	,	,	PUNCT
eurjchem-2106	4	76	uberaba	uberaba	PROPN
eurjchem-2106	4	77	-	-	PUNCT
eurjchem-2106	4	78	mg	mg	PROPN
eurjchem-2106	4	79	,	,	PUNCT
eurjchem-2106	4	80	38064	38064	NUM
eurjchem-2106	4	81	-	-	SYM
eurjchem-2106	4	82	200	200	NUM
eurjchem-2106	4	83	,	,	PUNCT
eurjchem-2106	4	84	brazil	brazil	PROPN
eurjchem-2106	4	85	pedrohenriquenasc@hotmail.com	pedrohenriquenasc@hotmail.com	X
eurjchem-2106	5	1	(	(	PUNCT
eurjchem-2106	5	2	p.h	p.h	PROPN
eurjchem-2106	5	3	.	.	PROPN
eurjchem-2106	5	4	do	do	VERB
eurjchem-2106	5	5	n.p	n.p	PROPN
eurjchem-2106	5	6	.	.	PROPN
eurjchem-2106	5	7	)	)	PUNCT
eurjchem-2106	5	8	,	,	PUNCT
eurjchem-2106	5	9	geoffroy.malpassuftm@gmail.com	geoffroy.malpassuftm@gmail.com	X
eurjchem-2106	5	10	(	(	PUNCT
eurjchem-2106	5	11	g.r.p.m	g.r.p.m	PROPN
eurjchem-2106	5	12	.	.	PUNCT
eurjchem-2106	5	13	)	)	PUNCT
eurjchem-2106	5	14	,	,	PUNCT
eurjchem-2106	5	15	ronaldo.oliveira@uftm.edu.br	ronaldo.oliveira@uftm.edu.br	PROPN
eurjchem-2106	5	16	(	(	PUNCT
eurjchem-2106	5	17	r.j.o	r.j.o	NOUN
eurjchem-2106	5	18	.	.	PUNCT
eurjchem-2106	5	19	)	)	PUNCT
eurjchem-2106	5	20	,	,	PUNCT
eurjchem-2106	6	1	pedro.maia@uftm.edu.br	pedro.maia@uftm.edu.br	X
eurjchem-2106	6	2	(	(	PUNCT
eurjchem-2106	6	3	p.i.s.m	p.i.s.m	PROPN
eurjchem-2106	6	4	.	.	PROPN
eurjchem-2106	6	5	)	)	PUNCT
eurjchem-2106	6	6	2	2	NUM
eurjchem-2106	6	7	instituto	instituto	PROPN
eurjchem-2106	6	8	de	de	PROPN
eurjchem-2106	6	9	química	química	PROPN
eurjchem-2106	6	10	,	,	PUNCT
eurjchem-2106	6	11	universidade	universidade	PROPN
eurjchem-2106	6	12	de	de	PROPN
eurjchem-2106	6	13	são	são	PROPN
eurjchem-2106	6	14	paulo	paulo	PROPN
eurjchem-2106	6	15	,	,	PUNCT
eurjchem-2106	6	16	são	são	PROPN
eurjchem-2106	6	17	paulo	paulo	PROPN
eurjchem-2106	6	18	-	-	PUNCT
eurjchem-2106	6	19	sp	sp	NOUN
eurjchem-2106	6	20	,	,	PUNCT
eurjchem-2106	6	21	13560	13560	NUM
eurjchem-2106	6	22	-	-	SYM
eurjchem-2106	6	23	970	970	NUM
eurjchem-2106	6	24	,	,	PUNCT
eurjchem-2106	6	25	brazil	brazil	PROPN
eurjchem-2106	6	26	jackelinne_lima@hotmail.com	jackelinne_lima@hotmail.com	NOUN
eurjchem-2106	6	27	(	(	PUNCT
eurjchem-2106	6	28	j.c.l	j.c.l	PROPN
eurjchem-2106	6	29	.	.	PUNCT
eurjchem-2106	6	30	)	)	PUNCT
eurjchem-2106	6	31	,	,	PUNCT
eurjchem-2106	6	32	deflon@iqsc.usp.br	deflon@iqsc.usp.br	NOUN
eurjchem-2106	6	33	(	(	PUNCT
eurjchem-2106	6	34	v.m.d	v.m.d	NOUN
eurjchem-2106	6	35	.	.	PUNCT
eurjchem-2106	6	36	)	)	PUNCT
eurjchem-2106	7	1	*	*	PUNCT
eurjchem-2106	7	2	corresponding	correspond	VERB
eurjchem-2106	7	3	author	author	NOUN
eurjchem-2106	7	4	at	at	ADP
eurjchem-2106	7	5	:	:	PUNCT
eurjchem-2106	7	6	núcleo	núcleo	PROPN
eurjchem-2106	7	7	de	de	PROPN
eurjchem-2106	7	8	desenvolvimento	desenvolvimento	PROPN
eurjchem-2106	7	9	de	de	PROPN
eurjchem-2106	7	10	compostos	compostos	PROPN
eurjchem-2106	7	11	bioativos	bioativos	NOUN
eurjchem-2106	7	12	,	,	PUNCT
eurjchem-2106	7	13	universidade	universidade	PROPN
eurjchem-2106	7	14	federal	federal	PROPN
eurjchem-2106	7	15	do	do	VERB
eurjchem-2106	7	16	triângulo	triângulo	PROPN
eurjchem-2106	7	17	mineiro	mineiro	PROPN
eurjchem-2106	7	18	,	,	PUNCT
eurjchem-2106	7	19	uberaba	uberaba	PROPN
eurjchem-2106	7	20	-	-	PUNCT
eurjchem-2106	7	21	mg	mg	PROPN
eurjchem-2106	7	22	,	,	PUNCT
eurjchem-2106	7	23	38064	38064	NUM
eurjchem-2106	7	24	-	-	SYM
eurjchem-2106	7	25	200	200	NUM
eurjchem-2106	7	26	,	,	PUNCT
eurjchem-2106	7	27	brazil	brazil	PROPN
eurjchem-2106	7	28	.	.	PUNCT
eurjchem-2106	8	1	e	e	X
eurjchem-2106	8	2	-	-	NOUN
eurjchem-2106	8	3	mail	mail	NOUN
eurjchem-2106	8	4	:	:	PUNCT
eurjchem-2106	9	1	pedro.maia@uftm.edu.br	pedro.maia@uftm.edu.br	ADJ
eurjchem-2106	9	2	(	(	PUNCT
eurjchem-2106	9	3	p.i.s	p.i.s	ADJ
eurjchem-2106	9	4	.	.	PUNCT
eurjchem-2106	9	5	maia	maia	PROPN
eurjchem-2106	9	6	)	)	PUNCT
eurjchem-2106	9	7	.	.	PUNCT
eurjchem-2106	10	1	10.5155	10.5155	NUM
eurjchem-2106	10	2	/	/	SYM
eurjchem-2106	10	3	eurjchem.12.3.235	eurjchem.12.3.235	VERB
eurjchem-2106	10	4	-	-	SYM
eurjchem-2106	10	5	241.2106	241.2106	NUM
eurjchem-2106	10	6	received	receive	VERB
eurjchem-2106	10	7	:	:	PUNCT
eurjchem-2106	10	8	31	31	NUM
eurjchem-2106	10	9	january	january	NOUN
eurjchem-2106	10	10	2021	2021	NUM
eurjchem-2106	10	11	received	receive	VERB
eurjchem-2106	10	12	in	in	ADP
eurjchem-2106	10	13	revised	revise	VERB
eurjchem-2106	10	14	form	form	NOUN
eurjchem-2106	10	15	:	:	PUNCT
eurjchem-2106	10	16	26	26	NUM
eurjchem-2106	10	17	march	march	NOUN
eurjchem-2106	10	18	2021	2021	NUM
eurjchem-2106	10	19	accepted	accept	VERB
eurjchem-2106	10	20	:	:	PUNCT
eurjchem-2106	10	21	02	02	NUM
eurjchem-2106	10	22	april	april	PROPN
eurjchem-2106	10	23	2021	2021	NUM
eurjchem-2106	10	24	published	publish	VERB
eurjchem-2106	10	25	online	online	ADV
eurjchem-2106	10	26	:	:	PUNCT
eurjchem-2106	10	27	30	30	NUM
eurjchem-2106	10	28	september	september	PROPN
eurjchem-2106	10	29	2021	2021	NUM
eurjchem-2106	10	30	printed	print	VERB
eurjchem-2106	10	31	:	:	PUNCT
eurjchem-2106	10	32	30	30	NUM
eurjchem-2106	10	33	september	september	PROPN
eurjchem-2106	10	34	2021	2021	NUM
eurjchem-2106	10	35	the	the	DET
eurjchem-2106	10	36	reaction	reaction	NOUN
eurjchem-2106	10	37	between	between	ADP
eurjchem-2106	10	38	5	5	NUM
eurjchem-2106	10	39	-	-	PUNCT
eurjchem-2106	10	40	nitroisatin	nitroisatin	NOUN
eurjchem-2106	10	41	with	with	ADP
eurjchem-2106	10	42	s	s	NOUN
eurjchem-2106	10	43	-	-	PUNCT
eurjchem-2106	10	44	benzyl	benzyl	ADJ
eurjchem-2106	10	45	dithiocarbazate	dithiocarbazate	NOUN
eurjchem-2106	10	46	affords	afford	VERB
eurjchem-2106	10	47	a	a	DET
eurjchem-2106	10	48	new	new	ADJ
eurjchem-2106	10	49	isatindithio	isatindithio	NOUN
eurjchem-2106	10	50	carbazate	carbazate	NOUN
eurjchem-2106	10	51	so	so	ADV
eurjchem-2106	10	52	-	-	PUNCT
eurjchem-2106	10	53	called	call	VERB
eurjchem-2106	10	54	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	10	55	(	(	PUNCT
eurjchem-2106	10	56	benzyl	benzyl	NOUN
eurjchem-2106	10	57	2-(5	2-(5	NOUN
eurjchem-2106	10	58	-	-	PUNCT
eurjchem-2106	10	59	nitro-2	nitro-2	NUM
eurjchem-2106	10	60	-	-	PUNCT
eurjchem-2106	10	61	oxoindolin-3	oxoindolin-3	NUM
eurjchem-2106	10	62	-	-	PUNCT
eurjchem-2106	10	63	ylidene)hydrazinecarbodi	ylidene)hydrazinecarbodi	NOUN
eurjchem-2106	10	64	thioate	thioate	NOUN
eurjchem-2106	10	65	)	)	PUNCT
eurjchem-2106	10	66	which	which	PRON
eurjchem-2106	10	67	was	be	AUX
eurjchem-2106	10	68	characterized	characterize	VERB
eurjchem-2106	10	69	by	by	ADP
eurjchem-2106	10	70	means	mean	NOUN
eurjchem-2106	10	71	of	of	ADP
eurjchem-2106	10	72	1h	1h	NUM
eurjchem-2106	10	73	nmr	nmr	NOUN
eurjchem-2106	10	74	,	,	PUNCT
eurjchem-2106	10	75	ft	ft	PROPN
eurjchem-2106	10	76	-	-	PUNCT
eurjchem-2106	10	77	ir	ir	NOUN
eurjchem-2106	10	78	,	,	PUNCT
eurjchem-2106	10	79	uv	uv	NOUN
eurjchem-2106	10	80	-	-	PUNCT
eurjchem-2106	10	81	visible	visible	ADJ
eurjchem-2106	10	82	and	and	CCONJ
eurjchem-2106	10	83	single	single	ADJ
eurjchem-2106	10	84	crystal	crystal	NOUN
eurjchem-2106	10	85	x	x	PROPN
eurjchem-2106	10	86	-	-	NOUN
eurjchem-2106	10	87	ray	ray	NOUN
eurjchem-2106	10	88	diffraction	diffraction	NOUN
eurjchem-2106	10	89	crystal	crystal	NOUN
eurjchem-2106	10	90	data	datum	NOUN
eurjchem-2106	10	91	for	for	ADP
eurjchem-2106	10	92	c16h12n4o3s2	c16h12n4o3s2	NOUN
eurjchem-2106	10	93	(	(	PUNCT
eurjchem-2106	10	94	m	m	NOUN
eurjchem-2106	10	95	=	=	NOUN
eurjchem-2106	10	96	372.42	372.42	NUM
eurjchem-2106	10	97	g	g	NOUN
eurjchem-2106	10	98	/	/	SYM
eurjchem-2106	10	99	mol	mol	NOUN
eurjchem-2106	10	100	):	):	PUNCT
eurjchem-2106	10	101	triclinic	triclinic	ADJ
eurjchem-2106	10	102	space	space	NOUN
eurjchem-2106	10	103	group	group	NOUN
eurjchem-2106	10	104	p-1	p-1	NOUN
eurjchem-2106	10	105	,	,	PUNCT
eurjchem-2106	10	106	(	(	PUNCT
eurjchem-2106	10	107	n	n	CCONJ
eurjchem-2106	10	108	°	°	PROPN
eurjchem-2106	10	109	.	.	PROPN
eurjchem-2106	10	110	02	02	NUM
eurjchem-2106	10	111	)	)	PUNCT
eurjchem-2106	10	112	,	,	PUNCT
eurjchem-2106	10	113	a	a	PRON
eurjchem-2106	10	114	=	=	SYM
eurjchem-2106	10	115	6.640	6.640	NUM
eurjchem-2106	10	116	å	å	PROPN
eurjchem-2106	10	117	,	,	PUNCT
eurjchem-2106	10	118	b	b	X
eurjchem-2106	10	119	=	=	SYM
eurjchem-2106	10	120	8.256	8.256	NUM
eurjchem-2106	10	121	å	å	NOUN
eurjchem-2106	10	122	,	,	PUNCT
eurjchem-2106	10	123	c	c	X
eurjchem-2106	10	124	=	=	SYM
eurjchem-2106	10	125	15.908	15.908	NUM
eurjchem-2106	10	126	å	å	NOUN
eurjchem-2106	10	127	,	,	PUNCT
eurjchem-2106	10	128	v	v	NOUN
eurjchem-2106	10	129	=	=	SYM
eurjchem-2106	10	130	849.6	849.6	NUM
eurjchem-2106	10	131	å3	å3	NOUN
eurjchem-2106	10	132	,	,	PUNCT
eurjchem-2106	10	133	z	z	NOUN
eurjchem-2106	10	134	=	=	SYM
eurjchem-2106	10	135	2	2	NUM
eurjchem-2106	10	136	,	,	PUNCT
eurjchem-2106	10	137	t	t	NOUN
eurjchem-2106	10	138	=	=	SYM
eurjchem-2106	10	139	293	293	NUM
eurjchem-2106	10	140	k	k	NOUN
eurjchem-2106	10	141	,	,	PUNCT
eurjchem-2106	10	142	μ(mokα	μ(mokα	NOUN
eurjchem-2106	10	143	)	)	PUNCT
eurjchem-2106	10	144	=	=	NOUN
eurjchem-2106	10	145	0.337	0.337	NUM
eurjchem-2106	10	146	mm-1	mm-1	NOUN
eurjchem-2106	10	147	,	,	PUNCT
eurjchem-2106	10	148	dcalc	dcalc	NOUN
eurjchem-2106	10	149	=	=	NOUN
eurjchem-2106	10	150	1.456	1.456	NUM
eurjchem-2106	10	151	g	g	NOUN
eurjchem-2106	10	152	/	/	SYM
eurjchem-2106	10	153	cm3	cm3	NOUN
eurjchem-2106	10	154	,	,	PUNCT
eurjchem-2106	10	155	27515	27515	NUM
eurjchem-2106	10	156	reflections	reflection	NOUN
eurjchem-2106	10	157	measured	measure	VERB
eurjchem-2106	10	158	(	(	PUNCT
eurjchem-2106	10	159	2.499	2.499	NUM
eurjchem-2106	10	160	°	°	NOUN
eurjchem-2106	10	161	≤	≤	NUM
eurjchem-2106	10	162	2θ	2θ	NUM
eurjchem-2106	10	163	≤	≤	NUM
eurjchem-2106	10	164	26.524	26.524	NUM
eurjchem-2106	10	165	°	°	NOUN
eurjchem-2106	10	166	)	)	PUNCT
eurjchem-2106	10	167	,	,	PUNCT
eurjchem-2106	10	168	3518	3518	NUM
eurjchem-2106	10	169	unique	unique	ADJ
eurjchem-2106	10	170	(	(	PUNCT
eurjchem-2106	10	171	rint	rint	NOUN
eurjchem-2106	10	172	=	=	SYM
eurjchem-2106	10	173	0.0533	0.0533	NUM
eurjchem-2106	10	174	,	,	PUNCT
eurjchem-2106	10	175	rsigma	rsigma	ADJ
eurjchem-2106	10	176	=	=	NOUN
eurjchem-2106	10	177	0.0222	0.0222	NUM
eurjchem-2106	10	178	)	)	PUNCT
eurjchem-2106	10	179	which	which	PRON
eurjchem-2106	10	180	were	be	AUX
eurjchem-2106	10	181	used	use	VERB
eurjchem-2106	10	182	in	in	ADP
eurjchem-2106	10	183	all	all	DET
eurjchem-2106	10	184	calculations	calculation	NOUN
eurjchem-2106	10	185	.	.	PUNCT
eurjchem-2106	11	1	the	the	DET
eurjchem-2106	11	2	final	final	ADJ
eurjchem-2106	11	3	r1	r1	NOUN
eurjchem-2106	11	4	was	be	AUX
eurjchem-2106	11	5	0.0367	0.0367	NUM
eurjchem-2106	11	6	(	(	PUNCT
eurjchem-2106	11	7	i	i	X
eurjchem-2106	11	8	>	>	X
eurjchem-2106	11	9	2σ(i	2σ(i	NUM
eurjchem-2106	11	10	)	)	PUNCT
eurjchem-2106	11	11	)	)	PUNCT
eurjchem-2106	12	1	and	and	CCONJ
eurjchem-2106	12	2	wr2	wr2	PROPN
eurjchem-2106	12	3	was	be	AUX
eurjchem-2106	12	4	0.1045	0.1045	NUM
eurjchem-2106	12	5	(	(	PUNCT
eurjchem-2106	12	6	all	all	DET
eurjchem-2106	12	7	data	datum	NOUN
eurjchem-2106	12	8	)	)	PUNCT
eurjchem-2106	12	9	.	.	PUNCT
eurjchem-2106	13	1	computational	computational	ADJ
eurjchem-2106	13	2	methods	method	NOUN
eurjchem-2106	13	3	were	be	AUX
eurjchem-2106	13	4	applied	apply	VERB
eurjchem-2106	13	5	to	to	ADP
eurjchem-2106	13	6	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	13	7	and	and	CCONJ
eurjchem-2106	13	8	its	its	PRON
eurjchem-2106	13	9	nonsubstituted	nonsubstituted	ADJ
eurjchem-2106	13	10	parent	parent	NOUN
eurjchem-2106	13	11	compound	compound	NOUN
eurjchem-2106	13	12	isadtc	isadtc	NOUN
eurjchem-2106	13	13	for	for	ADP
eurjchem-2106	13	14	structure	structure	NOUN
eurjchem-2106	13	15	optimization	optimization	NOUN
eurjchem-2106	13	16	,	,	PUNCT
eurjchem-2106	13	17	electronic	electronic	ADJ
eurjchem-2106	13	18	distribution	distribution	NOUN
eurjchem-2106	13	19	,	,	PUNCT
eurjchem-2106	13	20	and	and	CCONJ
eurjchem-2106	13	21	infrared	infrared	ADJ
eurjchem-2106	13	22	calculations	calculation	NOUN
eurjchem-2106	13	23	using	use	VERB
eurjchem-2106	13	24	b3lyp	b3lyp	NOUN
eurjchem-2106	13	25	functional	functional	ADJ
eurjchem-2106	13	26	with	with	ADP
eurjchem-2106	13	27	6	6	NUM
eurjchem-2106	13	28	-	-	SYM
eurjchem-2106	13	29	31g(d	31g(d	NUM
eurjchem-2106	13	30	,	,	PUNCT
eurjchem-2106	13	31	p	p	NOUN
eurjchem-2106	13	32	)	)	PUNCT
eurjchem-2106	13	33	basis	basis	NOUN
eurjchem-2106	13	34	set	set	VERB
eurjchem-2106	13	35	in	in	ADP
eurjchem-2106	13	36	ethanol	ethanol	NOUN
eurjchem-2106	13	37	as	as	ADP
eurjchem-2106	13	38	a	a	DET
eurjchem-2106	13	39	polarizable	polarizable	ADJ
eurjchem-2106	13	40	continuum	continuum	ADJ
eurjchem-2106	13	41	model	model	NOUN
eurjchem-2106	13	42	.	.	PUNCT
eurjchem-2106	14	1	furthermore	furthermore	ADV
eurjchem-2106	14	2	,	,	PUNCT
eurjchem-2106	14	3	docking	dock	VERB
eurjchem-2106	14	4	studies	study	NOUN
eurjchem-2106	14	5	using	use	VERB
eurjchem-2106	14	6	human	human	ADJ
eurjchem-2106	14	7	thioredoxin	thioredoxin	PROPN
eurjchem-2106	14	8	reductase	reductase	NOUN
eurjchem-2106	14	9	1	1	NUM
eurjchem-2106	14	10	(	(	PUNCT
eurjchem-2106	14	11	trxr	trxr	NOUN
eurjchem-2106	14	12	)	)	PUNCT
eurjchem-2106	14	13	as	as	SCONJ
eurjchem-2106	14	14	enzyme	enzyme	NOUN
eurjchem-2106	14	15	target	target	NOUN
eurjchem-2106	14	16	also	also	ADV
eurjchem-2106	14	17	were	be	AUX
eurjchem-2106	14	18	performed	perform	VERB
eurjchem-2106	14	19	using	use	VERB
eurjchem-2106	14	20	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	14	21	and	and	CCONJ
eurjchem-2106	14	22	the	the	DET
eurjchem-2106	14	23	optimized	optimize	VERB
eurjchem-2106	14	24	structure	structure	NOUN
eurjchem-2106	14	25	of	of	ADP
eurjchem-2106	14	26	isadtc	isadtc	NOUN
eurjchem-2106	14	27	.	.	PUNCT
eurjchem-2106	15	1	the	the	DET
eurjchem-2106	15	2	results	result	NOUN
eurjchem-2106	15	3	demonstrated	demonstrate	VERB
eurjchem-2106	15	4	that	that	SCONJ
eurjchem-2106	15	5	both	both	PRON
eurjchem-2106	15	6	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	15	7	and	and	CCONJ
eurjchem-2106	15	8	isadtc	isadtc	NOUN
eurjchem-2106	15	9	may	may	AUX
eurjchem-2106	15	10	act	act	VERB
eurjchem-2106	15	11	as	as	ADP
eurjchem-2106	15	12	inhibitors	inhibitor	NOUN
eurjchem-2106	15	13	of	of	ADP
eurjchem-2106	15	14	trxr	trxr	NOUN
eurjchem-2106	15	15	,	,	PUNCT
eurjchem-2106	15	16	having	have	VERB
eurjchem-2106	15	17	different	different	ADJ
eurjchem-2106	15	18	interactions	interaction	NOUN
eurjchem-2106	15	19	detected	detect	VERB
eurjchem-2106	15	20	,	,	PUNCT
eurjchem-2106	15	21	highlighting	highlight	VERB
eurjchem-2106	15	22	the	the	DET
eurjchem-2106	15	23	contact	contact	NOUN
eurjchem-2106	15	24	between	between	ADP
eurjchem-2106	15	25	the	the	DET
eurjchem-2106	15	26	no2	no2	NOUN
eurjchem-2106	15	27	group	group	NOUN
eurjchem-2106	15	28	and	and	CCONJ
eurjchem-2106	15	29	the	the	DET
eurjchem-2106	15	30	s111	s111	PROPN
eurjchem-2106	15	31	at	at	ADP
eurjchem-2106	15	32	the	the	DET
eurjchem-2106	15	33	helix	helix	NOUN
eurjchem-2106	15	34	which	which	PRON
eurjchem-2106	15	35	is	be	AUX
eurjchem-2106	15	36	found	find	VERB
eurjchem-2106	15	37	for	for	ADP
eurjchem-2106	15	38	no2isadtc	no2isadtc	PRON
eurjchem-2106	15	39	.	.	PUNCT
eurjchem-2106	16	1	dft	dft	PROPN
eurjchem-2106	16	2	isatins	isatins	PROPN
eurjchem-2106	16	3	dithiocarbazates	dithiocarbazate	VERB
eurjchem-2106	16	4	antitumor	antitumor	PROPN
eurjchem-2106	16	5	agents	agent	NOUN
eurjchem-2106	16	6	molecular	molecular	ADJ
eurjchem-2106	16	7	docking	docking	NOUN
eurjchem-2106	16	8	thioredoxin	thioredoxin	PROPN
eurjchem-2106	16	9	reductase	reductase	NOUN
eurjchem-2106	16	10	cite	cite	VERB
eurjchem-2106	16	11	this	this	PRON
eurjchem-2106	16	12	:	:	PUNCT
eurjchem-2106	17	1	eur	eur	PROPN
eurjchem-2106	17	2	.	.	PUNCT
eurjchem-2106	18	1	j.	j.	PROPN
eurjchem-2106	18	2	chem	chem	PROPN
eurjchem-2106	18	3	.	.	PUNCT
eurjchem-2106	19	1	2021	2021	NUM
eurjchem-2106	19	2	,	,	PUNCT
eurjchem-2106	19	3	12(3	12(3	NUM
eurjchem-2106	19	4	)	)	PUNCT
eurjchem-2106	19	5	,	,	PUNCT
eurjchem-2106	19	6	235	235	NUM
eurjchem-2106	19	7	-	-	SYM
eurjchem-2106	19	8	241	241	NUM
eurjchem-2106	19	9	journal	journal	NOUN
eurjchem-2106	19	10	website	website	NOUN
eurjchem-2106	19	11	:	:	PUNCT
eurjchem-2106	19	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2106	19	13	1	1	X
eurjchem-2106	19	14	.	.	PUNCT
eurjchem-2106	19	15	introduction	introduction	NOUN
eurjchem-2106	19	16	isatin	isatin	PROPN
eurjchem-2106	19	17	(	(	PUNCT
eurjchem-2106	19	18	figure	figure	NOUN
eurjchem-2106	19	19	1a	1a	NOUN
eurjchem-2106	19	20	)	)	PUNCT
eurjchem-2106	19	21	is	be	AUX
eurjchem-2106	19	22	a	a	DET
eurjchem-2106	19	23	heterocyclic	heterocyclic	ADJ
eurjchem-2106	19	24	compound	compound	NOUN
eurjchem-2106	19	25	which	which	PRON
eurjchem-2106	19	26	presents	present	VERB
eurjchem-2106	19	27	an	an	DET
eurjchem-2106	19	28	aromatic	aromatic	ADJ
eurjchem-2106	19	29	ring	ring	NOUN
eurjchem-2106	19	30	joined	join	VERB
eurjchem-2106	19	31	to	to	ADP
eurjchem-2106	19	32	a	a	DET
eurjchem-2106	19	33	second	second	ADJ
eurjchem-2106	19	34	ring	ring	NOUN
eurjchem-2106	19	35	formed	form	VERB
eurjchem-2106	19	36	by	by	ADP
eurjchem-2106	19	37	ketonic	ketonic	ADJ
eurjchem-2106	19	38	and	and	CCONJ
eurjchem-2106	19	39	amidic	amidic	ADJ
eurjchem-2106	19	40	groups	group	NOUN
eurjchem-2106	19	41	.	.	PUNCT
eurjchem-2106	20	1	this	this	DET
eurjchem-2106	20	2	configuration	configuration	NOUN
eurjchem-2106	20	3	allows	allow	VERB
eurjchem-2106	20	4	many	many	ADJ
eurjchem-2106	20	5	modifications	modification	NOUN
eurjchem-2106	20	6	in	in	ADP
eurjchem-2106	20	7	its	its	PRON
eurjchem-2106	20	8	structure	structure	NOUN
eurjchem-2106	20	9	,	,	PUNCT
eurjchem-2106	20	10	such	such	ADJ
eurjchem-2106	20	11	as	as	ADP
eurjchem-2106	20	12	addition	addition	NOUN
eurjchem-2106	20	13	of	of	ADP
eurjchem-2106	20	14	halogen	halogen	NOUN
eurjchem-2106	20	15	atoms	atom	NOUN
eurjchem-2106	20	16	at	at	ADP
eurjchem-2106	20	17	c5	c5	PROPN
eurjchem-2106	20	18	and	and	CCONJ
eurjchem-2106	20	19	c7	c7	PROPN
eurjchem-2106	20	20	positions	position	NOUN
eurjchem-2106	20	21	of	of	ADP
eurjchem-2106	20	22	the	the	DET
eurjchem-2106	20	23	aromatic	aromatic	ADJ
eurjchem-2106	20	24	ring	ring	NOUN
eurjchem-2106	20	25	and	and	CCONJ
eurjchem-2106	20	26	alkylation/	alkylation/	NUM
eurjchem-2106	20	27	acylation	acylation	NOUN
eurjchem-2106	20	28	at	at	ADP
eurjchem-2106	20	29	n	n	CCONJ
eurjchem-2106	20	30	-	-	PUNCT
eurjchem-2106	20	31	h	h	NOUN
eurjchem-2106	20	32	group	group	NOUN
eurjchem-2106	20	33	which	which	PRON
eurjchem-2106	20	34	may	may	AUX
eurjchem-2106	20	35	lead	lead	VERB
eurjchem-2106	20	36	to	to	ADP
eurjchem-2106	20	37	modifications	modification	NOUN
eurjchem-2106	20	38	of	of	ADP
eurjchem-2106	20	39	its	its	PRON
eurjchem-2106	20	40	chemical	chemical	NOUN
eurjchem-2106	20	41	properties	property	NOUN
eurjchem-2106	20	42	[	[	X
eurjchem-2106	20	43	1	1	NUM
eurjchem-2106	20	44	]	]	PUNCT
eurjchem-2106	20	45	.	.	PUNCT
eurjchem-2106	21	1	isatins	isatin	NOUN
eurjchem-2106	21	2	and	and	CCONJ
eurjchem-2106	21	3	their	their	PRON
eurjchem-2106	21	4	derivatives	derivative	NOUN
eurjchem-2106	21	5	are	be	AUX
eurjchem-2106	21	6	known	know	VERB
eurjchem-2106	21	7	to	to	PART
eurjchem-2106	21	8	have	have	VERB
eurjchem-2106	21	9	a	a	DET
eurjchem-2106	21	10	broad	broad	ADJ
eurjchem-2106	21	11	spectrum	spectrum	NOUN
eurjchem-2106	21	12	of	of	ADP
eurjchem-2106	21	13	pharmacological	pharmacological	ADJ
eurjchem-2106	21	14	applications	application	NOUN
eurjchem-2106	21	15	such	such	ADJ
eurjchem-2106	21	16	as	as	ADP
eurjchem-2106	21	17	antifungal	antifungal	ADJ
eurjchem-2106	21	18	,	,	PUNCT
eurjchem-2106	21	19	antibacterial	antibacterial	ADJ
eurjchem-2106	21	20	,	,	PUNCT
eurjchem-2106	21	21	antiviral	antiviral	NOUN
eurjchem-2106	21	22	,	,	PUNCT
eurjchem-2106	21	23	antitumor	antitumor	PROPN
eurjchem-2106	21	24	,	,	PUNCT
eurjchem-2106	21	25	and	and	CCONJ
eurjchem-2106	21	26	antiprotozoal	antiprotozoal	NOUN
eurjchem-2106	22	1	[	[	X
eurjchem-2106	22	2	2	2	NUM
eurjchem-2106	22	3	-	-	SYM
eurjchem-2106	22	4	4	4	NUM
eurjchem-2106	22	5	]	]	PUNCT
eurjchem-2106	22	6	.	.	PUNCT
eurjchem-2106	23	1	besides	besides	ADV
eurjchem-2106	23	2	,	,	PUNCT
eurjchem-2106	23	3	isatin	isatin	PROPN
eurjchem-2106	23	4	is	be	AUX
eurjchem-2106	23	5	a	a	DET
eurjchem-2106	23	6	biologically	biologically	ADV
eurjchem-2106	23	7	validated	validate	VERB
eurjchem-2106	23	8	as	as	ADP
eurjchem-2106	23	9	an	an	DET
eurjchem-2106	23	10	inhibitor	inhibitor	NOUN
eurjchem-2106	23	11	of	of	ADP
eurjchem-2106	23	12	cysteine	cysteine	NOUN
eurjchem-2106	23	13	and	and	CCONJ
eurjchem-2106	23	14	serine	serine	NOUN
eurjchem-2106	23	15	proteases	protease	NOUN
eurjchem-2106	23	16	[	[	X
eurjchem-2106	23	17	5	5	NUM
eurjchem-2106	23	18	]	]	PUNCT
eurjchem-2106	23	19	,	,	PUNCT
eurjchem-2106	23	20	being	be	AUX
eurjchem-2106	23	21	an	an	DET
eurjchem-2106	23	22	interesting	interesting	ADJ
eurjchem-2106	23	23	starting	starting	NOUN
eurjchem-2106	23	24	point	point	NOUN
eurjchem-2106	23	25	for	for	ADP
eurjchem-2106	23	26	the	the	DET
eurjchem-2106	23	27	design	design	NOUN
eurjchem-2106	23	28	and	and	CCONJ
eurjchem-2106	23	29	synthesis	synthesis	NOUN
eurjchem-2106	23	30	of	of	ADP
eurjchem-2106	23	31	new	new	ADJ
eurjchem-2106	23	32	compounds	compound	NOUN
eurjchem-2106	23	33	with	with	ADP
eurjchem-2106	23	34	potential	potential	NOUN
eurjchem-2106	23	35	for	for	ADP
eurjchem-2106	23	36	applications	application	NOUN
eurjchem-2106	23	37	in	in	ADP
eurjchem-2106	23	38	medicine	medicine	NOUN
eurjchem-2106	23	39	,	,	PUNCT
eurjchem-2106	23	40	mainly	mainly	ADV
eurjchem-2106	23	41	schiff	schiff	NOUN
eurjchem-2106	23	42	bases	basis	NOUN
eurjchem-2106	23	43	such	such	ADJ
eurjchem-2106	23	44	as	as	ADP
eurjchem-2106	23	45	hydrazones	hydrazone	NOUN
eurjchem-2106	23	46	,	,	PUNCT
eurjchem-2106	23	47	thiosemicarbazones	thiosemicarbazone	NOUN
eurjchem-2106	23	48	,	,	PUNCT
eurjchem-2106	23	49	dithiocarbazates	dithiocarbazate	NOUN
eurjchem-2106	23	50	(	(	PUNCT
eurjchem-2106	23	51	figure	figure	NOUN
eurjchem-2106	23	52	1b	1b	NUM
eurjchem-2106	23	53	,	,	PUNCT
eurjchem-2106	23	54	1c	1c	NUM
eurjchem-2106	23	55	and	and	CCONJ
eurjchem-2106	23	56	1d	1d	NUM
eurjchem-2106	23	57	,	,	PUNCT
eurjchem-2106	23	58	respectively	respectively	ADV
eurjchem-2106	23	59	)	)	PUNCT
eurjchem-2106	23	60	and	and	CCONJ
eurjchem-2106	23	61	also	also	ADV
eurjchem-2106	23	62	some	some	PRON
eurjchem-2106	23	63	of	of	ADP
eurjchem-2106	23	64	their	their	PRON
eurjchem-2106	23	65	metal	metal	NOUN
eurjchem-2106	23	66	complexes	complex	NOUN
eurjchem-2106	23	67	.	.	PUNCT
eurjchem-2106	24	1	despite	despite	SCONJ
eurjchem-2106	24	2	of	of	ADP
eurjchem-2106	24	3	the	the	DET
eurjchem-2106	24	4	chemical	chemical	ADJ
eurjchem-2106	24	5	similarities	similarity	NOUN
eurjchem-2106	24	6	of	of	ADP
eurjchem-2106	24	7	thiosemicarbazones	thiosemicarbazone	NOUN
eurjchem-2106	24	8	and	and	CCONJ
eurjchem-2106	24	9	dithiocarbazates	dithiocarbazate	NOUN
eurjchem-2106	24	10	[	[	X
eurjchem-2106	24	11	6	6	NUM
eurjchem-2106	24	12	]	]	PUNCT
eurjchem-2106	24	13	,	,	PUNCT
eurjchem-2106	24	14	few	few	ADJ
eurjchem-2106	24	15	studies	study	NOUN
eurjchem-2106	24	16	involving	involve	VERB
eurjchem-2106	24	17	isatin	isatin	ADJ
eurjchem-2106	24	18	dithiocarbazates	dithiocarbazate	NOUN
eurjchem-2106	24	19	are	be	AUX
eurjchem-2106	24	20	available	available	ADJ
eurjchem-2106	24	21	in	in	ADP
eurjchem-2106	24	22	the	the	DET
eurjchem-2106	24	23	literature	literature	NOUN
eurjchem-2106	24	24	[	[	X
eurjchem-2106	24	25	7	7	NUM
eurjchem-2106	24	26	-	-	SYM
eurjchem-2106	24	27	10	10	NUM
eurjchem-2106	24	28	]	]	PUNCT
eurjchem-2106	24	29	.	.	PUNCT
eurjchem-2106	25	1	interestingly	interestingly	ADV
eurjchem-2106	25	2	,	,	PUNCT
eurjchem-2106	25	3	isatin	isatin	PROPN
eurjchem-2106	25	4	derived	derive	VERB
eurjchem-2106	25	5	thiosemicarbazones	thiosemicarbazone	NOUN
eurjchem-2106	25	6	were	be	AUX
eurjchem-2106	25	7	investigated	investigate	VERB
eurjchem-2106	25	8	as	as	ADP
eurjchem-2106	25	9	inhibitors	inhibitor	NOUN
eurjchem-2106	25	10	of	of	ADP
eurjchem-2106	25	11	parasitic	parasitic	ADJ
eurjchem-2106	25	12	cysteine	cysteine	NOUN
eurjchem-2106	25	13	proteases	protease	NOUN
eurjchem-2106	25	14	identified	identify	VERB
eurjchem-2106	25	15	in	in	ADP
eurjchem-2106	25	16	trypanosomes	trypanosome	NOUN
eurjchem-2106	25	17	(	(	PUNCT
eurjchem-2106	25	18	cruzain	cruzain	NOUN
eurjchem-2106	25	19	and	and	CCONJ
eurjchem-2106	25	20	rhodesain	rhodesain	NOUN
eurjchem-2106	25	21	)	)	PUNCT
eurjchem-2106	25	22	and	and	CCONJ
eurjchem-2106	25	23	malaria	malaria	NOUN
eurjchem-2106	25	24	parasites	parasite	NOUN
eurjchem-2106	25	25	(	(	PUNCT
eurjchem-2106	25	26	falcipain-2	falcipain-2	NOUN
eurjchem-2106	25	27	)	)	PUNCT
eurjchem-2106	25	28	,	,	PUNCT
eurjchem-2106	25	29	presenting	present	VERB
eurjchem-2106	25	30	a	a	DET
eurjchem-2106	25	31	higher	high	ADJ
eurjchem-2106	25	32	activity	activity	NOUN
eurjchem-2106	25	33	than	than	ADP
eurjchem-2106	25	34	their	their	PRON
eurjchem-2106	25	35	isatin	isatin	ADJ
eurjchem-2106	25	36	precursors	precursor	NOUN
eurjchem-2106	25	37	[	[	X
eurjchem-2106	25	38	2	2	NUM
eurjchem-2106	25	39	]	]	PUNCT
eurjchem-2106	25	40	.	.	PUNCT
eurjchem-2106	26	1	on	on	ADP
eurjchem-2106	26	2	the	the	DET
eurjchem-2106	26	3	other	other	ADJ
eurjchem-2106	26	4	hand	hand	NOUN
eurjchem-2106	26	5	,	,	PUNCT
eurjchem-2106	26	6	dithiocarbazates	dithiocarbazate	NOUN
eurjchem-2106	26	7	have	have	AUX
eurjchem-2106	26	8	been	be	AUX
eurjchem-2106	26	9	mainly	mainly	ADV
eurjchem-2106	26	10	studied	study	VERB
eurjchem-2106	26	11	as	as	ADP
eurjchem-2106	26	12	antitumor	antitumor	PROPN
eurjchem-2106	26	13	agents	agent	NOUN
eurjchem-2106	26	14	,	,	PUNCT
eurjchem-2106	26	15	however	however	ADV
eurjchem-2106	26	16	,	,	PUNCT
eurjchem-2106	26	17	to	to	ADP
eurjchem-2106	26	18	our	our	PRON
eurjchem-2106	26	19	knowledge	knowledge	NOUN
eurjchem-2106	26	20	,	,	PUNCT
eurjchem-2106	26	21	no	no	DET
eurjchem-2106	26	22	studies	study	NOUN
eurjchem-2106	26	23	involving	involve	VERB
eurjchem-2106	26	24	their	their	PRON
eurjchem-2106	26	25	biological	biological	ADJ
eurjchem-2106	26	26	targets	target	NOUN
eurjchem-2106	26	27	have	have	AUX
eurjchem-2106	26	28	been	be	AUX
eurjchem-2106	26	29	reported	report	VERB
eurjchem-2106	26	30	so	so	ADV
eurjchem-2106	26	31	far	far	ADV
eurjchem-2106	26	32	.	.	PUNCT
eurjchem-2106	27	1	in	in	ADP
eurjchem-2106	27	2	this	this	DET
eurjchem-2106	27	3	context	context	NOUN
eurjchem-2106	27	4	,	,	PUNCT
eurjchem-2106	27	5	the	the	DET
eurjchem-2106	27	6	goal	goal	NOUN
eurjchem-2106	27	7	of	of	ADP
eurjchem-2106	27	8	this	this	DET
eurjchem-2106	27	9	work	work	NOUN
eurjchem-2106	27	10	was	be	AUX
eurjchem-2106	27	11	the	the	DET
eurjchem-2106	27	12	synthesis	synthesis	NOUN
eurjchem-2106	27	13	and	and	CCONJ
eurjchem-2106	27	14	structural	structural	ADJ
eurjchem-2106	27	15	characterization	characterization	NOUN
eurjchem-2106	27	16	of	of	ADP
eurjchem-2106	27	17	a	a	DET
eurjchem-2106	27	18	new	new	ADJ
eurjchem-2106	27	19	isatin	isatin	NOUN
eurjchem-2106	27	20	dithiocarbazate	dithiocarbazate	NOUN
eurjchem-2106	27	21	derived	derive	VERB
eurjchem-2106	27	22	from	from	ADP
eurjchem-2106	27	23	5	5	NUM
eurjchem-2106	27	24	-	-	PUNCT
eurjchem-2106	27	25	nitroisatin	nitroisatin	NOUN
eurjchem-2106	27	26	(	(	PUNCT
eurjchem-2106	27	27	no2isadtc	no2isadtc	NOUN
eurjchem-2106	27	28	)	)	PUNCT
eurjchem-2106	27	29	.	.	PUNCT
eurjchem-2106	28	1	dft	dft	PROPN
eurjchem-2106	28	2	calculations	calculation	NOUN
eurjchem-2106	28	3	were	be	AUX
eurjchem-2106	28	4	also	also	ADV
eurjchem-2106	28	5	applied	apply	VERB
eurjchem-2106	28	6	to	to	ADP
eurjchem-2106	28	7	both	both	PRON
eurjchem-2106	28	8	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	28	9	and	and	CCONJ
eurjchem-2106	28	10	isadtc	isadtc	VERB
eurjchem-2106	28	11	to	to	PART
eurjchem-2106	28	12	understand	understand	VERB
eurjchem-2106	28	13	the	the	DET
eurjchem-2106	28	14	influence	influence	NOUN
eurjchem-2106	28	15	of	of	ADP
eurjchem-2106	28	16	the	the	DET
eurjchem-2106	28	17	no2	no2	NOUN
eurjchem-2106	28	18	group	group	NOUN
eurjchem-2106	28	19	on	on	ADP
eurjchem-2106	28	20	the	the	DET
eurjchem-2106	28	21	electronic	electronic	ADJ
eurjchem-2106	28	22	distribution	distribution	NOUN
eurjchem-2106	28	23	.	.	PUNCT
eurjchem-2106	29	1	finally	finally	ADV
eurjchem-2106	29	2	,	,	PUNCT
eurjchem-2106	29	3	docking	dock	VERB
eurjchem-2106	29	4	studies	study	NOUN
eurjchem-2106	29	5	with	with	ADP
eurjchem-2106	29	6	human	human	ADJ
eurjchem-2106	29	7	thioredoxin	thioredoxin	PROPN
eurjchem-2106	29	8	reductase	reductase	NOUN
eurjchem-2106	29	9	(	(	PUNCT
eurjchem-2106	29	10	trxr	trxr	NOUN
eurjchem-2106	29	11	)	)	PUNCT
eurjchem-2106	29	12	were	be	AUX
eurjchem-2106	29	13	applied	apply	VERB
eurjchem-2106	29	14	aiming	aim	VERB
eurjchem-2106	29	15	to	to	PART
eurjchem-2106	29	16	validate	validate	VERB
eurjchem-2106	29	17	this	this	DET
eurjchem-2106	29	18	enzyme	enzyme	NOUN
eurjchem-2106	29	19	as	as	SCONJ
eurjchem-2106	29	20	the	the	DET
eurjchem-2106	29	21	target	target	NOUN
eurjchem-2106	29	22	abstract	abstract	ADJ
eurjchem-2106	29	23	research	research	NOUN
eurjchem-2106	29	24	article	article	NOUN
eurjchem-2106	29	25	keywords	keyword	VERB
eurjchem-2106	29	26	https://dx.doi.org/10.5155/eurjchem.12.3.235-241.2106	https://dx.doi.org/10.5155/eurjchem.12.3.235-241.2106	PROPN
eurjchem-2106	29	27	https://www.eurjchem.com/	https://www.eurjchem.com/	ADJ
eurjchem-2106	29	28	https://dx.doi.org/10.5155/eurjchem.12.3.235-241.2106	https://dx.doi.org/10.5155/eurjchem.12.3.235-241.2106	PROPN
eurjchem-2106	29	29	mailto:pedrohenriquenasc@hotmail.com	mailto:pedrohenriquenasc@hotmail.com	PROPN
eurjchem-2106	29	30	mailto:geoffroy.malpassuftm@gmail.com	mailto:geoffroy.malpassuftm@gmail.com	X
eurjchem-2106	30	1	mailto:ronaldo.oliveira@uftm.edu.br	mailto:ronaldo.oliveira@uftm.edu.br	PROPN
eurjchem-2106	30	2	mailto:pedro.maia@uftm.edu.br	mailto:pedro.maia@uftm.edu.br	PROPN
eurjchem-2106	30	3	mailto:jackelinne_lima@hotmail.com	mailto:jackelinne_lima@hotmail.com	X
eurjchem-2106	30	4	mailto:deflon@iqsc.usp.br	mailto:deflon@iqsc.usp.br	NOUN
eurjchem-2106	30	5	mailto:pedro.maia@uftm.edu.br	mailto:pedro.maia@uftm.edu.br	PROPN
eurjchem-2106	30	6	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2106	30	7	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.12.3.235-241.2106&domain=pdf&date_stamp=2021-09-30	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.12.3.235-241.2106&domain=pdf&date_stamp=2021-09-30	PROPN
eurjchem-2106	30	8	236	236	NUM
eurjchem-2106	30	9	pereira	pereira	PROPN
eurjchem-2106	30	10	et	et	PROPN
eurjchem-2106	30	11	al	al	PROPN
eurjchem-2106	30	12	.	.	PUNCT
eurjchem-2106	30	13	/	/	SYM
eurjchem-2106	30	14	european	european	PROPN
eurjchem-2106	30	15	journal	journal	PROPN
eurjchem-2106	30	16	of	of	ADP
eurjchem-2106	30	17	chemistry	chemistry	NOUN
eurjchem-2106	30	18	12	12	NUM
eurjchem-2106	30	19	(	(	PUNCT
eurjchem-2106	30	20	3	3	NUM
eurjchem-2106	30	21	)	)	PUNCT
eurjchem-2106	30	22	(	(	PUNCT
eurjchem-2106	30	23	2021	2021	NUM
eurjchem-2106	30	24	)	)	PUNCT
eurjchem-2106	30	25	235	235	NUM
eurjchem-2106	30	26	-	-	SYM
eurjchem-2106	30	27	241	241	NUM
eurjchem-2106	30	28	2021	2021	NUM
eurjchem-2106	30	29	–	–	PUNCT
eurjchem-2106	30	30	european	european	ADJ
eurjchem-2106	30	31	journal	journal	NOUN
eurjchem-2106	30	32	of	of	ADP
eurjchem-2106	30	33	chemistry	chemistry	NOUN
eurjchem-2106	30	34	–	–	PUNCT
eurjchem-2106	30	35	cc	cc	NOUN
eurjchem-2106	30	36	by	by	ADP
eurjchem-2106	30	37	nc	nc	PROPN
eurjchem-2106	30	38	–	–	PUNCT
eurjchem-2106	30	39	doi	doi	PROPN
eurjchem-2106	30	40	:	:	PUNCT
eurjchem-2106	30	41	10.5155	10.5155	NUM
eurjchem-2106	30	42	/	/	SYM
eurjchem-2106	30	43	eurjchem.12.3.235	eurjchem.12.3.235	VERB
eurjchem-2106	30	44	-	-	SYM
eurjchem-2106	30	45	241.2106	241.2106	NUM
eurjchem-2106	30	46	n	n	NOUN
eurjchem-2106	30	47	h	h	NOUN
eurjchem-2106	30	48	o	o	NOUN
eurjchem-2106	30	49	o	o	NOUN
eurjchem-2106	30	50	n	n	CCONJ
eurjchem-2106	30	51	h	h	NOUN
eurjchem-2106	30	52	n	n	ADP
eurjchem-2106	30	53	o	o	X
eurjchem-2106	30	54	nh	nh	PROPN
eurjchem-2106	30	55	s	s	PROPN
eurjchem-2106	30	56	s	s	PROPN
eurjchem-2106	30	57	r2	r2	PROPN
eurjchem-2106	30	58	r1	r1	PROPN
eurjchem-2106	30	59	c5	c5	PROPN
eurjchem-2106	30	60	c7	c7	PROPN
eurjchem-2106	30	61	n	n	PROPN
eurjchem-2106	30	62	h	h	NOUN
eurjchem-2106	30	63	n	n	ADV
eurjchem-2106	30	64	o	o	X
eurjchem-2106	30	65	nh	nh	NOUN
eurjchem-2106	30	66	o	o	NOUN
eurjchem-2106	30	67	r2	r2	PROPN
eurjchem-2106	30	68	r1	r1	PROPN
eurjchem-2106	30	69	n	n	CCONJ
eurjchem-2106	30	70	h	h	NOUN
eurjchem-2106	30	71	n	n	ADP
eurjchem-2106	30	72	o	o	PROPN
eurjchem-2106	30	73	nh	nh	PROPN
eurjchem-2106	30	74	s	s	PROPN
eurjchem-2106	30	75	nh	nh	PROPN
eurjchem-2106	30	76	r1	r1	PROPN
eurjchem-2106	30	77	r2	r2	PROPN
eurjchem-2106	30	78	(	(	PUNCT
eurjchem-2106	30	79	a	a	NOUN
eurjchem-2106	30	80	)	)	PUNCT
eurjchem-2106	30	81	(	(	PUNCT
eurjchem-2106	30	82	b	b	X
eurjchem-2106	30	83	)	)	PUNCT
eurjchem-2106	30	84	(	(	PUNCT
eurjchem-2106	30	85	c	c	X
eurjchem-2106	30	86	)	)	PUNCT
eurjchem-2106	30	87	(	(	PUNCT
eurjchem-2106	30	88	d	d	X
eurjchem-2106	30	89	)	)	PUNCT
eurjchem-2106	30	90	figure	figure	NOUN
eurjchem-2106	30	91	1	1	NUM
eurjchem-2106	30	92	.	.	PUNCT
eurjchem-2106	30	93	molecular	molecular	ADJ
eurjchem-2106	30	94	structure	structure	NOUN
eurjchem-2106	30	95	of	of	ADP
eurjchem-2106	30	96	isatin	isatin	NOUN
eurjchem-2106	30	97	(	(	PUNCT
eurjchem-2106	30	98	a	a	NOUN
eurjchem-2106	30	99	)	)	PUNCT
eurjchem-2106	30	100	and	and	CCONJ
eurjchem-2106	30	101	its	its	PRON
eurjchem-2106	30	102	hydrazone	hydrazone	NOUN
eurjchem-2106	30	103	(	(	PUNCT
eurjchem-2106	30	104	b	b	NOUN
eurjchem-2106	30	105	)	)	PUNCT
eurjchem-2106	30	106	,	,	PUNCT
eurjchem-2106	30	107	thiosemicarbazone	thiosemicarbazone	NOUN
eurjchem-2106	30	108	(	(	PUNCT
eurjchem-2106	30	109	c	c	NOUN
eurjchem-2106	30	110	)	)	PUNCT
eurjchem-2106	30	111	and	and	CCONJ
eurjchem-2106	30	112	dithiocarbazate	dithiocarbazate	VERB
eurjchem-2106	30	113	(	(	PUNCT
eurjchem-2106	30	114	d	d	NOUN
eurjchem-2106	30	115	)	)	PUNCT
eurjchem-2106	30	116	derivatives	derivative	NOUN
eurjchem-2106	30	117	.	.	PUNCT
eurjchem-2106	31	1	n	n	PRON
eurjchem-2106	32	1	h	h	NOUN
eurjchem-2106	33	1	o	o	X
eurjchem-2106	33	2	o	o	X
eurjchem-2106	33	3	s	s	X
eurjchem-2106	33	4	sn	sn	INTJ
eurjchem-2106	33	5	h	h	NOUN
eurjchem-2106	33	6	h2n+	h2n+	INTJ
eurjchem-2106	33	7	etoh	etoh	PROPN
eurjchem-2106	33	8	reflux	reflux	VERB
eurjchem-2106	33	9	2	2	NUM
eurjchem-2106	33	10	h	h	NOUN
eurjchem-2106	33	11	n	n	ADP
eurjchem-2106	33	12	h	h	NOUN
eurjchem-2106	33	13	n	n	ADP
eurjchem-2106	33	14	o	o	X
eurjchem-2106	33	15	nh	nh	PROPN
eurjchem-2106	33	16	s	s	PROPN
eurjchem-2106	33	17	s	s	X
eurjchem-2106	33	18	o2n	o2n	PROPN
eurjchem-2106	33	19	o2n	o2n	PROPN
eurjchem-2106	33	20	-h2o	-h2o	NOUN
eurjchem-2106	33	21	no2isadtc	no2isadtc	NOUN
eurjchem-2106	33	22	scheme	scheme	NOUN
eurjchem-2106	33	23	1	1	NUM
eurjchem-2106	33	24	.	.	PUNCT
eurjchem-2106	33	25	synthesis	synthesis	NOUN
eurjchem-2106	33	26	of	of	ADP
eurjchem-2106	33	27	no2isadtc	no2isadtc	NOUN
eurjchem-2106	33	28	.	.	PUNCT
eurjchem-2106	34	1	for	for	ADP
eurjchem-2106	34	2	this	this	DET
eurjchem-2106	34	3	class	class	NOUN
eurjchem-2106	34	4	of	of	ADP
eurjchem-2106	34	5	compounds	compound	NOUN
eurjchem-2106	34	6	since	since	SCONJ
eurjchem-2106	34	7	it	it	PRON
eurjchem-2106	34	8	is	be	AUX
eurjchem-2106	34	9	known	know	VERB
eurjchem-2106	34	10	to	to	PART
eurjchem-2106	34	11	be	be	AUX
eurjchem-2106	34	12	a	a	DET
eurjchem-2106	34	13	representtative	representtative	ADJ
eurjchem-2106	34	14	target	target	NOUN
eurjchem-2106	34	15	for	for	ADP
eurjchem-2106	34	16	antitumor	antitumor	PROPN
eurjchem-2106	34	17	drug	drug	NOUN
eurjchem-2106	34	18	development	development	NOUN
eurjchem-2106	34	19	[	[	X
eurjchem-2106	34	20	9	9	NUM
eurjchem-2106	34	21	]	]	SYM
eurjchem-2106	34	22	.	.	PUNCT
eurjchem-2106	35	1	2	2	X
eurjchem-2106	35	2	.	.	X
eurjchem-2106	35	3	experimental	experimental	ADJ
eurjchem-2106	35	4	2.1	2.1	NUM
eurjchem-2106	35	5	.	.	PUNCT
eurjchem-2106	36	1	materials	material	NOUN
eurjchem-2106	36	2	and	and	CCONJ
eurjchem-2106	36	3	physical	physical	ADJ
eurjchem-2106	36	4	methods	method	NOUN
eurjchem-2106	36	5	5	5	NUM
eurjchem-2106	36	6	-	-	PUNCT
eurjchem-2106	36	7	nitroisatin	nitroisatin	NOUN
eurjchem-2106	36	8	(	(	PUNCT
eurjchem-2106	36	9	sigma	sigma	PROPN
eurjchem-2106	36	10	-	-	PUNCT
eurjchem-2106	36	11	aldrich	aldrich	NOUN
eurjchem-2106	36	12	)	)	PUNCT
eurjchem-2106	36	13	and	and	CCONJ
eurjchem-2106	36	14	all	all	DET
eurjchem-2106	36	15	solvents	solvent	NOUN
eurjchem-2106	36	16	were	be	AUX
eurjchem-2106	36	17	obtained	obtain	VERB
eurjchem-2106	36	18	commercially	commercially	ADV
eurjchem-2106	36	19	and	and	CCONJ
eurjchem-2106	36	20	used	use	VERB
eurjchem-2106	36	21	without	without	ADP
eurjchem-2106	36	22	further	further	ADJ
eurjchem-2106	36	23	purification	purification	NOUN
eurjchem-2106	36	24	.	.	PUNCT
eurjchem-2106	37	1	sbenzyl	sbenzyl	PROPN
eurjchem-2106	37	2	dithiocarbazate	dithiocarbazate	PROPN
eurjchem-2106	37	3	was	be	AUX
eurjchem-2106	37	4	synthesized	synthesize	VERB
eurjchem-2106	37	5	according	accord	VERB
eurjchem-2106	37	6	to	to	ADP
eurjchem-2106	37	7	a	a	DET
eurjchem-2106	37	8	literature	literature	NOUN
eurjchem-2106	37	9	procedure	procedure	NOUN
eurjchem-2106	37	10	[	[	X
eurjchem-2106	37	11	10	10	NUM
eurjchem-2106	37	12	]	]	PUNCT
eurjchem-2106	37	13	.	.	PUNCT
eurjchem-2106	38	1	the	the	DET
eurjchem-2106	38	2	melting	melting	NOUN
eurjchem-2106	38	3	point	point	NOUN
eurjchem-2106	38	4	was	be	AUX
eurjchem-2106	38	5	determined	determine	VERB
eurjchem-2106	38	6	with	with	ADP
eurjchem-2106	38	7	a	a	DET
eurjchem-2106	38	8	pf1500	pf1500	PROPN
eurjchem-2106	38	9	farma	farma	NOUN
eurjchem-2106	38	10	-	-	PUNCT
eurjchem-2106	38	11	gehaka	gehaka	NOUN
eurjchem-2106	38	12	instrument	instrument	NOUN
eurjchem-2106	38	13	.	.	PUNCT
eurjchem-2106	39	1	infrared	infrared	PROPN
eurjchem-2106	39	2	spectra	spectra	PROPN
eurjchem-2106	39	3	were	be	AUX
eurjchem-2106	39	4	measured	measure	VERB
eurjchem-2106	39	5	on	on	ADP
eurjchem-2106	39	6	a	a	DET
eurjchem-2106	39	7	frontier	frontier	NOUN
eurjchem-2106	39	8	single	single	ADJ
eurjchem-2106	39	9	range	range	NOUN
eurjchem-2106	39	10	-	-	PUNCT
eurjchem-2106	39	11	mir	mir	NOUN
eurjchem-2106	39	12	perkinelmer	perkinelmer	NOUN
eurjchem-2106	39	13	ft	ft	PROPN
eurjchem-2106	39	14	-	-	PUNCT
eurjchem-2106	39	15	ir	ir	NOUN
eurjchem-2106	39	16	spectrophotometer	spectrophotometer	NOUN
eurjchem-2106	39	17	in	in	ADP
eurjchem-2106	39	18	the	the	DET
eurjchem-2106	39	19	region	region	NOUN
eurjchem-2106	39	20	between	between	ADP
eurjchem-2106	39	21	220	220	NUM
eurjchem-2106	39	22	and	and	CCONJ
eurjchem-2106	39	23	4000	4000	NUM
eurjchem-2106	39	24	cm-1	cm-1	NOUN
eurjchem-2106	39	25	.	.	PUNCT
eurjchem-2106	40	1	samples	sample	NOUN
eurjchem-2106	40	2	were	be	AUX
eurjchem-2106	40	3	analyzed	analyze	VERB
eurjchem-2106	40	4	in	in	ADP
eurjchem-2106	40	5	the	the	DET
eurjchem-2106	40	6	solid	solid	ADJ
eurjchem-2106	40	7	state	state	NOUN
eurjchem-2106	40	8	using	use	VERB
eurjchem-2106	40	9	the	the	DET
eurjchem-2106	40	10	attenuated	attenuated	ADJ
eurjchem-2106	40	11	total	total	ADJ
eurjchem-2106	40	12	reflectance	reflectance	NOUN
eurjchem-2106	40	13	(	(	PUNCT
eurjchem-2106	40	14	atr	atr	NOUN
eurjchem-2106	40	15	)	)	PUNCT
eurjchem-2106	40	16	accessory	accessory	NOUN
eurjchem-2106	40	17	with	with	ADP
eurjchem-2106	40	18	diamond	diamond	NOUN
eurjchem-2106	40	19	crystal	crystal	NOUN
eurjchem-2106	40	20	.	.	PUNCT
eurjchem-2106	41	1	1h	1h	NUM
eurjchem-2106	41	2	spectra	spectra	PROPN
eurjchem-2106	41	3	were	be	AUX
eurjchem-2106	41	4	acquired	acquire	VERB
eurjchem-2106	41	5	in	in	ADP
eurjchem-2106	41	6	5	5	NUM
eurjchem-2106	41	7	mm	mm	PROPN
eurjchem-2106	41	8	nmr	nmr	NOUN
eurjchem-2106	41	9	tubes	tube	NOUN
eurjchem-2106	41	10	at	at	ADP
eurjchem-2106	41	11	298	298	NUM
eurjchem-2106	41	12	k	k	NOUN
eurjchem-2106	41	13	on	on	ADP
eurjchem-2106	41	14	a	a	DET
eurjchem-2106	41	15	bruker	bruker	NOUN
eurjchem-2106	41	16	dpx	dpx	PROPN
eurjchem-2106	41	17	400	400	NUM
eurjchem-2106	41	18	(	(	PUNCT
eurjchem-2106	41	19	1h	1h	NUM
eurjchem-2106	41	20	=	=	SYM
eurjchem-2106	41	21	400.00	400.00	NUM
eurjchem-2106	41	22	mhz	mhz	NOUN
eurjchem-2106	41	23	)	)	PUNCT
eurjchem-2106	41	24	spectrometer	spectrometer	NOUN
eurjchem-2106	41	25	.	.	PUNCT
eurjchem-2106	42	1	1h	1h	NUM
eurjchem-2106	42	2	nmr	nmr	ADJ
eurjchem-2106	42	3	chemical	chemical	NOUN
eurjchem-2106	42	4	shifts	shift	NOUN
eurjchem-2106	42	5	were	be	AUX
eurjchem-2106	42	6	internally	internally	ADV
eurjchem-2106	42	7	referenced	reference	VERB
eurjchem-2106	42	8	to	to	ADP
eurjchem-2106	42	9	dmso	dmso	NOUN
eurjchem-2106	42	10	-	-	ADJ
eurjchem-2106	42	11	d6	d6	NOUN
eurjchem-2106	42	12	(	(	PUNCT
eurjchem-2106	42	13	ppm	ppm	NOUN
eurjchem-2106	42	14	)	)	PUNCT
eurjchem-2106	42	15	.	.	PUNCT
eurjchem-2106	43	1	the	the	DET
eurjchem-2106	43	2	electronic	electronic	ADJ
eurjchem-2106	43	3	spectra	spectra	NOUN
eurjchem-2106	43	4	were	be	AUX
eurjchem-2106	43	5	measured	measure	VERB
eurjchem-2106	43	6	in	in	ADP
eurjchem-2106	43	7	a	a	DET
eurjchem-2106	43	8	shimadzu	shimadzu	ADJ
eurjchem-2106	43	9	uv-1800	uv-1800	NOUN
eurjchem-2106	43	10	spectrophotometer	spectrophotometer	NOUN
eurjchem-2106	43	11	at	at	ADP
eurjchem-2106	43	12	25	25	NUM
eurjchem-2106	43	13	°	°	NOUN
eurjchem-2106	43	14	c	c	NOUN
eurjchem-2106	43	15	using	use	VERB
eurjchem-2106	43	16	a	a	DET
eurjchem-2106	43	17	quartz	quartz	NOUN
eurjchem-2106	43	18	cuvette	cuvette	NOUN
eurjchem-2106	43	19	of	of	ADP
eurjchem-2106	43	20	1	1	NUM
eurjchem-2106	43	21	cm	cm	NOUN
eurjchem-2106	43	22	optical	optical	ADJ
eurjchem-2106	43	23	path	path	NOUN
eurjchem-2106	43	24	.	.	PUNCT
eurjchem-2106	44	1	2.2	2.2	NUM
eurjchem-2106	44	2	.	.	PUNCT
eurjchem-2106	44	3	synthesis	synthesis	NOUN
eurjchem-2106	44	4	of	of	ADP
eurjchem-2106	44	5	no2isadtc	no2isadtc	PROPN
eurjchem-2106	44	6	1.5	1.5	NUM
eurjchem-2106	44	7	mmol	mmol	NOUN
eurjchem-2106	44	8	of	of	ADP
eurjchem-2106	44	9	5	5	NUM
eurjchem-2106	44	10	-	-	PUNCT
eurjchem-2106	44	11	nitroisatin	nitroisatin	NOUN
eurjchem-2106	44	12	(	(	PUNCT
eurjchem-2106	44	13	221	221	NUM
eurjchem-2106	44	14	mg	mg	NOUN
eurjchem-2106	44	15	)	)	PUNCT
eurjchem-2106	44	16	and	and	CCONJ
eurjchem-2106	44	17	1.5	1.5	NUM
eurjchem-2106	44	18	mmol	mmol	NOUN
eurjchem-2106	44	19	of	of	ADP
eurjchem-2106	44	20	sbenzyl	sbenzyl	PROPN
eurjchem-2106	44	21	dithiocarbazate	dithiocarbazate	NOUN
eurjchem-2106	44	22	(	(	PUNCT
eurjchem-2106	44	23	297	297	NUM
eurjchem-2106	44	24	mg	mg	NOUN
eurjchem-2106	44	25	)	)	PUNCT
eurjchem-2106	44	26	were	be	AUX
eurjchem-2106	44	27	dissolved	dissolve	VERB
eurjchem-2106	44	28	in	in	ADP
eurjchem-2106	44	29	15	15	NUM
eurjchem-2106	44	30	ml	ml	NOUN
eurjchem-2106	44	31	of	of	ADP
eurjchem-2106	44	32	ethanol	ethanol	NOUN
eurjchem-2106	44	33	in	in	ADP
eurjchem-2106	44	34	a	a	DET
eurjchem-2106	44	35	round	round	ADV
eurjchem-2106	44	36	-	-	PUNCT
eurjchem-2106	44	37	bottomed	bottom	VERB
eurjchem-2106	44	38	flask	flask	NOUN
eurjchem-2106	44	39	.	.	PUNCT
eurjchem-2106	45	1	the	the	DET
eurjchem-2106	45	2	system	system	NOUN
eurjchem-2106	45	3	was	be	AUX
eurjchem-2106	45	4	warmed	warm	VERB
eurjchem-2106	45	5	under	under	ADP
eurjchem-2106	45	6	reflux	reflux	NOUN
eurjchem-2106	45	7	for	for	ADP
eurjchem-2106	45	8	2h	2h	NUM
eurjchem-2106	45	9	and	and	CCONJ
eurjchem-2106	45	10	a	a	DET
eurjchem-2106	45	11	yellow	yellow	ADJ
eurjchem-2106	45	12	precipitate	precipitate	NOUN
eurjchem-2106	45	13	was	be	AUX
eurjchem-2106	45	14	formed	form	VERB
eurjchem-2106	45	15	after	after	ADP
eurjchem-2106	45	16	cooling	cool	VERB
eurjchem-2106	45	17	to	to	ADP
eurjchem-2106	45	18	room	room	NOUN
eurjchem-2106	45	19	temperature	temperature	NOUN
eurjchem-2106	45	20	.	.	PUNCT
eurjchem-2106	46	1	the	the	DET
eurjchem-2106	46	2	precipitate	precipitate	NOUN
eurjchem-2106	46	3	was	be	AUX
eurjchem-2106	46	4	filtered	filter	VERB
eurjchem-2106	46	5	off	off	ADP
eurjchem-2106	46	6	,	,	PUNCT
eurjchem-2106	46	7	washed	wash	VERB
eurjchem-2106	46	8	with	with	ADP
eurjchem-2106	46	9	n	n	NOUN
eurjchem-2106	46	10	-	-	PUNCT
eurjchem-2106	46	11	hexane	hexane	NOUN
eurjchem-2106	46	12	and	and	CCONJ
eurjchem-2106	46	13	dried	dry	VERB
eurjchem-2106	46	14	under	under	ADP
eurjchem-2106	46	15	vacuum	vacuum	NOUN
eurjchem-2106	46	16	(	(	PUNCT
eurjchem-2106	46	17	scheme	scheme	NOUN
eurjchem-2106	46	18	1	1	NUM
eurjchem-2106	46	19	)	)	PUNCT
eurjchem-2106	46	20	.	.	PUNCT
eurjchem-2106	47	1	(	(	PUNCT
eurjchem-2106	47	2	z)-benzyl	z)-benzyl	NOUN
eurjchem-2106	47	3	2-(5	2-(5	X
eurjchem-2106	47	4	-	-	PUNCT
eurjchem-2106	47	5	nitro-2	nitro-2	NUM
eurjchem-2106	47	6	-	-	PUNCT
eurjchem-2106	47	7	oxoindolin-3	oxoindolin-3	NUM
eurjchem-2106	47	8	-	-	PUNCT
eurjchem-2106	47	9	ylidene)hydrazinecarbo	ylidene)hydrazinecarbo	PRON
eurjchem-2106	47	10	dithioate	dithioate	NOUN
eurjchem-2106	47	11	:	:	PUNCT
eurjchem-2106	47	12	color	color	NOUN
eurjchem-2106	47	13	:	:	PUNCT
eurjchem-2106	47	14	bright	bright	ADJ
eurjchem-2106	47	15	yellow	yellow	ADJ
eurjchem-2106	47	16	.	.	PUNCT
eurjchem-2106	48	1	yield	yield	NOUN
eurjchem-2106	48	2	:	:	PUNCT
eurjchem-2106	48	3	69	69	NUM
eurjchem-2106	48	4	%	%	NOUN
eurjchem-2106	48	5	.	.	PUNCT
eurjchem-2106	49	1	m.p	m.p	PROPN
eurjchem-2106	49	2	.	.	PROPN
eurjchem-2106	49	3	:	:	PUNCT
eurjchem-2106	50	1	210	210	NUM
eurjchem-2106	50	2	-	-	SYM
eurjchem-2106	50	3	211	211	NUM
eurjchem-2106	50	4	°	°	NOUN
eurjchem-2106	50	5	c	c	X
eurjchem-2106	50	6	.	.	PUNCT
eurjchem-2106	50	7	ftir	ftir	PROPN
eurjchem-2106	50	8	(	(	PUNCT
eurjchem-2106	50	9	kbr	kbr	PROPN
eurjchem-2106	50	10	,	,	PUNCT
eurjchem-2106	50	11	ν	ν	PROPN
eurjchem-2106	50	12	,	,	PUNCT
eurjchem-2106	50	13	atr	atr	PROPN
eurjchem-2106	50	14	,	,	PUNCT
eurjchem-2106	50	15	cm-1	cm-1	PROPN
eurjchem-2106	50	16	):	):	PUNCT
eurjchem-2106	50	17	3595	3595	NUM
eurjchem-2106	50	18	,	,	PUNCT
eurjchem-2106	50	19	3592	3592	NUM
eurjchem-2106	50	20	ν(n	ν(n	NUM
eurjchem-2106	50	21	-	-	PUNCT
eurjchem-2106	50	22	h	h	NOUN
eurjchem-2106	50	23	)	)	PUNCT
eurjchem-2106	50	24	,	,	PUNCT
eurjchem-2106	50	25	1715	1715	NUM
eurjchem-2106	50	26	ν(c	ν(c	PROPN
eurjchem-2106	50	27	=	=	SYM
eurjchem-2106	50	28	o	o	NOUN
eurjchem-2106	50	29	)	)	PUNCT
eurjchem-2106	50	30	,	,	PUNCT
eurjchem-2106	50	31	1615	1615	NUM
eurjchem-2106	50	32	ν(c	ν(c	NOUN
eurjchem-2106	50	33	=	=	SYM
eurjchem-2106	50	34	n	n	NUM
eurjchem-2106	50	35	)	)	PUNCT
eurjchem-2106	50	36	,	,	PUNCT
eurjchem-2106	50	37	1529	1529	NUM
eurjchem-2106	50	38	ν(c	ν(c	PROPN
eurjchem-2106	50	39	=	=	SYM
eurjchem-2106	50	40	c	c	NOUN
eurjchem-2106	50	41	)	)	PUNCT
eurjchem-2106	50	42	,	,	PUNCT
eurjchem-2106	50	43	1336	1336	NUM
eurjchem-2106	50	44	ν(no2	ν(no2	PROPN
eurjchem-2106	50	45	)	)	PUNCT
eurjchem-2106	50	46	,	,	PUNCT
eurjchem-2106	50	47	1064	1064	NUM
eurjchem-2106	50	48	ν(n	ν(n	NOUN
eurjchem-2106	50	49	-	-	PUNCT
eurjchem-2106	50	50	n	n	CCONJ
eurjchem-2106	50	51	)	)	PUNCT
eurjchem-2106	50	52	,	,	PUNCT
eurjchem-2106	50	53	1030	1030	NUM
eurjchem-2106	50	54	ν(css	ν(css	ADJ
eurjchem-2106	50	55	)	)	PUNCT
eurjchem-2106	50	56	.	.	PUNCT
eurjchem-2106	51	1	1h	1h	NUM
eurjchem-2106	51	2	rmn	rmn	PROPN
eurjchem-2106	51	3	(	(	PUNCT
eurjchem-2106	51	4	400	400	NUM
eurjchem-2106	51	5	mhz	mhz	NOUN
eurjchem-2106	51	6	,	,	PUNCT
eurjchem-2106	51	7	dmso	dmso	NOUN
eurjchem-2106	51	8	-	-	NOUN
eurjchem-2106	51	9	d6	d6	NOUN
eurjchem-2106	51	10	,	,	PUNCT
eurjchem-2106	51	11	δ	δ	PROPN
eurjchem-2106	51	12	,	,	PUNCT
eurjchem-2106	51	13	ppm	ppm	NUM
eurjchem-2106	51	14	):	):	PUNCT
eurjchem-2106	51	15	4.58	4.58	NUM
eurjchem-2106	51	16	(	(	PUNCT
eurjchem-2106	51	17	s	s	PROPN
eurjchem-2106	51	18	,	,	PUNCT
eurjchem-2106	51	19	2h	2h	NUM
eurjchem-2106	51	20	,	,	PUNCT
eurjchem-2106	51	21	ch2	ch2	PROPN
eurjchem-2106	51	22	)	)	PUNCT
eurjchem-2106	51	23	,	,	PUNCT
eurjchem-2106	51	24	7.14	7.14	NUM
eurjchem-2106	51	25	(	(	PUNCT
eurjchem-2106	51	26	d	d	PROPN
eurjchem-2106	51	27	,	,	PUNCT
eurjchem-2106	51	28	j	j	PROPN
eurjchem-2106	51	29	=	=	SYM
eurjchem-2106	51	30	8.8	8.8	NUM
eurjchem-2106	51	31	hz	hz	NOUN
eurjchem-2106	51	32	,	,	PUNCT
eurjchem-2106	51	33	1h	1h	NUM
eurjchem-2106	51	34	,	,	PUNCT
eurjchem-2106	51	35	isa	isa	NOUN
eurjchem-2106	51	36	)	)	PUNCT
eurjchem-2106	51	37	,	,	PUNCT
eurjchem-2106	51	38	7.31	7.31	NUM
eurjchem-2106	51	39	(	(	PUNCT
eurjchem-2106	51	40	t	t	PROPN
eurjchem-2106	51	41	,	,	PUNCT
eurjchem-2106	51	42	j	j	PROPN
eurjchem-2106	52	1	=	=	SYM
eurjchem-2106	52	2	7.1	7.1	NUM
eurjchem-2106	52	3	hz	hz	NOUN
eurjchem-2106	52	4	,	,	PUNCT
eurjchem-2106	52	5	1h	1h	NUM
eurjchem-2106	52	6	,	,	PUNCT
eurjchem-2106	52	7	ph	ph	NOUN
eurjchem-2106	52	8	)	)	PUNCT
eurjchem-2106	52	9	,	,	PUNCT
eurjchem-2106	52	10	7.36	7.36	NUM
eurjchem-2106	52	11	(	(	PUNCT
eurjchem-2106	52	12	t	t	PROPN
eurjchem-2106	52	13	,	,	PUNCT
eurjchem-2106	52	14	j	j	PROPN
eurjchem-2106	52	15	=	=	SYM
eurjchem-2106	52	16	7.1	7.1	NUM
eurjchem-2106	52	17	hz	hz	NOUN
eurjchem-2106	52	18	,	,	PUNCT
eurjchem-2106	52	19	2h	2h	NUM
eurjchem-2106	52	20	,	,	PUNCT
eurjchem-2106	52	21	ph	ph	NOUN
eurjchem-2106	52	22	)	)	PUNCT
eurjchem-2106	52	23	,	,	PUNCT
eurjchem-2106	52	24	7.47	7.47	NUM
eurjchem-2106	52	25	(	(	PUNCT
eurjchem-2106	52	26	d	d	PROPN
eurjchem-2106	52	27	,	,	PUNCT
eurjchem-2106	52	28	j	j	PROPN
eurjchem-2106	52	29	=	=	SYM
eurjchem-2106	52	30	7.1	7.1	NUM
eurjchem-2106	52	31	hz	hz	NOUN
eurjchem-2106	52	32	,	,	PUNCT
eurjchem-2106	52	33	2h	2h	NUM
eurjchem-2106	52	34	,	,	PUNCT
eurjchem-2106	52	35	ph	ph	NOUN
eurjchem-2106	52	36	)	)	PUNCT
eurjchem-2106	52	37	,	,	PUNCT
eurjchem-2106	52	38	8.21	8.21	NUM
eurjchem-2106	52	39	(	(	PUNCT
eurjchem-2106	52	40	d	d	PROPN
eurjchem-2106	52	41	,	,	PUNCT
eurjchem-2106	52	42	j	j	PROPN
eurjchem-2106	53	1	=	=	PROPN
eurjchem-2106	53	2	2.2	2.2	NUM
eurjchem-2106	53	3	hz	hz	NOUN
eurjchem-2106	53	4	,	,	PUNCT
eurjchem-2106	53	5	1h	1h	NUM
eurjchem-2106	53	6	,	,	PUNCT
eurjchem-2106	53	7	isa	isa	NOUN
eurjchem-2106	53	8	)	)	PUNCT
eurjchem-2106	53	9	,	,	PUNCT
eurjchem-2106	53	10	8.31	8.31	NUM
eurjchem-2106	53	11	(	(	PUNCT
eurjchem-2106	53	12	dd	dd	NOUN
eurjchem-2106	53	13	,	,	PUNCT
eurjchem-2106	53	14	3j	3j	NOUN
eurjchem-2106	53	15	=	=	SYM
eurjchem-2106	53	16	8.6	8.6	NUM
eurjchem-2106	53	17	,	,	PUNCT
eurjchem-2106	53	18	4j	4j	NUM
eurjchem-2106	53	19	=	=	SYM
eurjchem-2106	53	20	2.2	2.2	NUM
eurjchem-2106	53	21	hz	hz	NOUN
eurjchem-2106	53	22	,	,	PUNCT
eurjchem-2106	53	23	1h	1h	NUM
eurjchem-2106	53	24	,	,	PUNCT
eurjchem-2106	53	25	isa	isa	NOUN
eurjchem-2106	53	26	)	)	PUNCT
eurjchem-2106	53	27	,	,	PUNCT
eurjchem-2106	53	28	11.97	11.97	NUM
eurjchem-2106	53	29	(	(	PUNCT
eurjchem-2106	53	30	s	s	PROPN
eurjchem-2106	53	31	,	,	PUNCT
eurjchem-2106	53	32	1h	1h	NUM
eurjchem-2106	53	33	,	,	PUNCT
eurjchem-2106	53	34	nh	nh	PROPN
eurjchem-2106	53	35	)	)	PUNCT
eurjchem-2106	53	36	,	,	PUNCT
eurjchem-2106	53	37	13.72	13.72	NUM
eurjchem-2106	53	38	(	(	PUNCT
eurjchem-2106	53	39	s	s	PROPN
eurjchem-2106	53	40	,	,	PUNCT
eurjchem-2106	53	41	1h	1h	NUM
eurjchem-2106	53	42	,	,	PUNCT
eurjchem-2106	53	43	nh	nh	PROPN
eurjchem-2106	53	44	)	)	PUNCT
eurjchem-2106	53	45	.	.	PUNCT
eurjchem-2106	54	1	uv	uv	NOUN
eurjchem-2106	54	2	/	/	SYM
eurjchem-2106	54	3	vis	vis	X
eurjchem-2106	54	4	(	(	PUNCT
eurjchem-2106	54	5	meoh	meoh	PROPN
eurjchem-2106	54	6	,	,	PUNCT
eurjchem-2106	54	7	λmax	λmax	NOUN
eurjchem-2106	54	8	,	,	PUNCT
eurjchem-2106	54	9	nm	nm	NOUN
eurjchem-2106	54	10	,	,	PUNCT
eurjchem-2106	54	11	(	(	PUNCT
eurjchem-2106	54	12	ε	ε	PROPN
eurjchem-2106	54	13	)	)	PUNCT
eurjchem-2106	54	14	):	):	PUNCT
eurjchem-2106	54	15	241	241	NUM
eurjchem-2106	54	16	(	(	PUNCT
eurjchem-2106	54	17	0.093	0.093	NUM
eurjchem-2106	54	18	)	)	PUNCT
eurjchem-2106	54	19	,	,	PUNCT
eurjchem-2106	54	20	376	376	NUM
eurjchem-2106	54	21	(	(	PUNCT
eurjchem-2106	54	22	0.558	0.558	NUM
eurjchem-2106	54	23	)	)	PUNCT
eurjchem-2106	54	24	.	.	PUNCT
eurjchem-2106	55	1	2.3	2.3	NUM
eurjchem-2106	55	2	.	.	PUNCT
eurjchem-2106	56	1	xrd	xrd	PROPN
eurjchem-2106	56	2	analysis	analysis	NOUN
eurjchem-2106	56	3	the	the	DET
eurjchem-2106	56	4	x	x	NOUN
eurjchem-2106	56	5	-	-	NOUN
eurjchem-2106	56	6	ray	ray	NOUN
eurjchem-2106	56	7	diffraction	diffraction	NOUN
eurjchem-2106	56	8	data	datum	NOUN
eurjchem-2106	56	9	were	be	AUX
eurjchem-2106	56	10	collected	collect	VERB
eurjchem-2106	56	11	on	on	ADP
eurjchem-2106	56	12	a	a	DET
eurjchem-2106	56	13	bruker	bruker	NOUN
eurjchem-2106	56	14	apexii	apexii	NOUN
eurjchem-2106	56	15	ccd	ccd	PROPN
eurjchem-2106	56	16	x	x	PROPN
eurjchem-2106	56	17	-	-	NOUN
eurjchem-2106	56	18	ray	ray	NOUN
eurjchem-2106	56	19	diffractometer	diffractometer	NOUN
eurjchem-2106	56	20	with	with	ADP
eurjchem-2106	56	21	mo	mo	PROPN
eurjchem-2106	56	22	kα	kα	PROPN
eurjchem-2106	56	23	(	(	PUNCT
eurjchem-2106	56	24	λ	λ	X
eurjchem-2106	56	25	=	=	SYM
eurjchem-2106	56	26	0.71073	0.71073	NUM
eurjchem-2106	56	27	å	å	NOUN
eurjchem-2106	56	28	)	)	PUNCT
eurjchem-2106	56	29	radiation	radiation	NOUN
eurjchem-2106	56	30	.	.	PUNCT
eurjchem-2106	57	1	the	the	DET
eurjchem-2106	57	2	structure	structure	NOUN
eurjchem-2106	57	3	was	be	AUX
eurjchem-2106	57	4	solved	solve	VERB
eurjchem-2106	57	5	using	use	VERB
eurjchem-2106	57	6	sir92	sir92	NOUN
eurjchem-2106	57	7	[	[	X
eurjchem-2106	57	8	11	11	NUM
eurjchem-2106	57	9	]	]	PUNCT
eurjchem-2106	57	10	and	and	CCONJ
eurjchem-2106	57	11	refined	refine	VERB
eurjchem-2106	57	12	by	by	ADP
eurjchem-2106	57	13	full	full	ADJ
eurjchem-2106	57	14	-	-	PUNCT
eurjchem-2106	57	15	matrix	matrix	NOUN
eurjchem-2106	57	16	least	least	ADJ
eurjchem-2106	57	17	-	-	PUNCT
eurjchem-2106	57	18	square	square	NOUN
eurjchem-2106	57	19	methods	method	NOUN
eurjchem-2106	57	20	against	against	ADP
eurjchem-2106	57	21	f2	f2	PROPN
eurjchem-2106	57	22	with	with	ADP
eurjchem-2106	57	23	shelxl2016	shelxl2016	PROPN
eurjchem-2106	58	1	[	[	X
eurjchem-2106	58	2	12	12	NUM
eurjchem-2106	58	3	]	]	PUNCT
eurjchem-2106	58	4	.	.	PUNCT
eurjchem-2106	59	1	all	all	DET
eurjchem-2106	59	2	non	non	ADJ
eurjchem-2106	59	3	-	-	ADJ
eurjchem-2106	59	4	hydrogen	hydrogen	ADJ
eurjchem-2106	59	5	atoms	atom	NOUN
eurjchem-2106	59	6	were	be	AUX
eurjchem-2106	59	7	refined	refine	VERB
eurjchem-2106	59	8	with	with	ADP
eurjchem-2106	59	9	anisotropic	anisotropic	NOUN
eurjchem-2106	59	10	displacement	displacement	ADJ
eurjchem-2106	59	11	parameters	parameter	NOUN
eurjchem-2106	59	12	with	with	ADP
eurjchem-2106	59	13	shelxl2016	shelxl2016	PROPN
eurjchem-2106	59	14	.	.	PUNCT
eurjchem-2106	60	1	the	the	DET
eurjchem-2106	60	2	hydrogen	hydrogen	NOUN
eurjchem-2106	60	3	atoms	atom	NOUN
eurjchem-2106	60	4	’	'	PUNCT
eurjchem-2106	60	5	positions	position	NOUN
eurjchem-2106	60	6	were	be	AUX
eurjchem-2106	60	7	calculated	calculate	VERB
eurjchem-2106	60	8	at	at	ADP
eurjchem-2106	60	9	idealized	idealized	ADJ
eurjchem-2106	60	10	positions	position	NOUN
eurjchem-2106	60	11	with	with	ADP
eurjchem-2106	60	12	the	the	DET
eurjchem-2106	60	13	“	"	PUNCT
eurjchem-2106	60	14	riding	ride	VERB
eurjchem-2106	60	15	model	model	NOUN
eurjchem-2106	60	16	”	"	PUNCT
eurjchem-2106	60	17	option	option	NOUN
eurjchem-2106	60	18	of	of	ADP
eurjchem-2106	60	19	shelxl2016	shelxl2016	PROPN
eurjchem-2106	60	20	.	.	PUNCT
eurjchem-2106	61	1	details	detail	NOUN
eurjchem-2106	61	2	of	of	ADP
eurjchem-2106	61	3	the	the	DET
eurjchem-2106	61	4	structure	structure	NOUN
eurjchem-2106	61	5	refinement	refinement	NOUN
eurjchem-2106	61	6	and	and	CCONJ
eurjchem-2106	61	7	experimental	experimental	ADJ
eurjchem-2106	61	8	details	detail	NOUN
eurjchem-2106	61	9	can	can	AUX
eurjchem-2106	61	10	be	be	AUX
eurjchem-2106	61	11	found	find	VERB
eurjchem-2106	61	12	in	in	ADP
eurjchem-2106	61	13	table	table	NOUN
eurjchem-2106	61	14	1	1	NUM
eurjchem-2106	61	15	.	.	X
eurjchem-2106	61	16	2.4	2.4	NUM
eurjchem-2106	61	17	.	.	PUNCT
eurjchem-2106	62	1	computational	computational	ADJ
eurjchem-2106	62	2	methods	method	NOUN
eurjchem-2106	62	3	2.4.1	2.4.1	NUM
eurjchem-2106	62	4	.	.	PUNCT
eurjchem-2106	63	1	dft	dft	PROPN
eurjchem-2106	63	2	calculations	calculation	NOUN
eurjchem-2106	63	3	the	the	DET
eurjchem-2106	63	4	refined	refined	ADJ
eurjchem-2106	63	5	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	63	6	and	and	CCONJ
eurjchem-2106	63	7	isadtc	isadtc	NOUN
eurjchem-2106	63	8	structure	structure	NOUN
eurjchem-2106	63	9	reported	report	VERB
eurjchem-2106	63	10	in	in	ADP
eurjchem-2106	63	11	the	the	DET
eurjchem-2106	63	12	literature	literature	NOUN
eurjchem-2106	63	13	[	[	X
eurjchem-2106	63	14	15	15	NUM
eurjchem-2106	63	15	-	-	SYM
eurjchem-2106	63	16	17	17	NUM
eurjchem-2106	63	17	]	]	PUNCT
eurjchem-2106	63	18	were	be	AUX
eurjchem-2106	63	19	optimized	optimize	VERB
eurjchem-2106	63	20	using	use	VERB
eurjchem-2106	63	21	gaussian	gaussian	NOUN
eurjchem-2106	63	22	09w	09w	NOUN
eurjchem-2106	64	1	v9.5	v9.5	NOUN
eurjchem-2106	65	1	[	[	X
eurjchem-2106	65	2	18	18	NUM
eurjchem-2106	65	3	]	]	PUNCT
eurjchem-2106	65	4	with	with	ADP
eurjchem-2106	65	5	density	density	NOUN
eurjchem-2106	65	6	functional	functional	ADJ
eurjchem-2106	65	7	theory	theory	NOUN
eurjchem-2106	65	8	(	(	PUNCT
eurjchem-2106	65	9	dft	dft	NOUN
eurjchem-2106	65	10	)	)	PUNCT
eurjchem-2106	65	11	using	use	VERB
eurjchem-2106	65	12	becke	becke	NOUN
eurjchem-2106	65	13	3parameter	3parameter	NUM
eurjchem-2106	65	14	(	(	PUNCT
eurjchem-2106	65	15	exchange	exchange	PROPN
eurjchem-2106	65	16	)	)	PUNCT
eurjchem-2106	65	17	lee	lee	PROPN
eurjchem-2106	65	18	,	,	PUNCT
eurjchem-2106	65	19	yang	yang	PROPN
eurjchem-2106	65	20	and	and	CCONJ
eurjchem-2106	65	21	parr	parr	PROPN
eurjchem-2106	65	22	(	(	PUNCT
eurjchem-2106	65	23	correlation	correlation	NOUN
eurjchem-2106	65	24	)	)	PUNCT
eurjchem-2106	65	25	hybrid	hybrid	ADJ
eurjchem-2106	65	26	functional	functional	ADJ
eurjchem-2106	65	27	(	(	PUNCT
eurjchem-2106	65	28	b3lyp	b3lyp	NUM
eurjchem-2106	65	29	)	)	PUNCT
eurjchem-2106	65	30	and	and	CCONJ
eurjchem-2106	65	31	6	6	NUM
eurjchem-2106	65	32	-	-	SYM
eurjchem-2106	65	33	31g(d	31g(d	NUM
eurjchem-2106	65	34	,	,	PUNCT
eurjchem-2106	65	35	p	p	NOUN
eurjchem-2106	65	36	)	)	PUNCT
eurjchem-2106	65	37	basis	basis	NOUN
eurjchem-2106	65	38	set	set	VERB
eurjchem-2106	65	39	in	in	ADP
eurjchem-2106	65	40	ethanol	ethanol	NOUN
eurjchem-2106	65	41	(	(	PUNCT
eurjchem-2106	65	42	solvent	solvent	NOUN
eurjchem-2106	65	43	)	)	PUNCT
eurjchem-2106	65	44	as	as	ADP
eurjchem-2106	65	45	polarizable	polarizable	ADJ
eurjchem-2106	65	46	continuum	continuum	ADJ
eurjchem-2106	65	47	model	model	NOUN
eurjchem-2106	65	48	(	(	PUNCT
eurjchem-2106	65	49	pcm	pcm	NOUN
eurjchem-2106	65	50	)	)	PUNCT
eurjchem-2106	65	51	.	.	PUNCT
eurjchem-2106	66	1	the	the	DET
eurjchem-2106	66	2	optimized	optimize	VERB
eurjchem-2106	66	3	no2isadtc	no2isadtc	NOUN
eurjchem-2106	66	4	and	and	CCONJ
eurjchem-2106	66	5	isadtc	isadtc	NOUN
eurjchem-2106	66	6	structures	structure	NOUN
eurjchem-2106	66	7	were	be	AUX
eurjchem-2106	66	8	used	use	VERB
eurjchem-2106	66	9	for	for	ADP
eurjchem-2106	66	10	infrared	infrared	ADJ
eurjchem-2106	66	11	calculations	calculation	NOUN
eurjchem-2106	66	12	using	use	VERB
eurjchem-2106	66	13	the	the	DET
eurjchem-2106	66	14	same	same	ADJ
eurjchem-2106	66	15	level	level	NOUN
eurjchem-2106	66	16	of	of	ADP
eurjchem-2106	66	17	theory	theory	NOUN
eurjchem-2106	66	18	,	,	PUNCT
eurjchem-2106	66	19	solvent	solvent	NOUN
eurjchem-2106	66	20	and	and	CCONJ
eurjchem-2106	66	21	basis	basis	NOUN
eurjchem-2106	66	22	set	set	VERB
eurjchem-2106	66	23	from	from	ADP
eurjchem-2106	66	24	optimization	optimization	NOUN
eurjchem-2106	66	25	step	step	NOUN
eurjchem-2106	66	26	without	without	ADP
eurjchem-2106	66	27	anharmonic	anharmonic	ADJ
eurjchem-2106	66	28	corrections	correction	NOUN
eurjchem-2106	66	29	.	.	PUNCT
eurjchem-2106	67	1	2.4.2	2.4.2	NUM
eurjchem-2106	67	2	.	.	PUNCT
eurjchem-2106	68	1	docking	dock	VERB
eurjchem-2106	68	2	calculations	calculation	NOUN
eurjchem-2106	68	3	compound	compound	NOUN
eurjchem-2106	68	4	receptor	receptor	NOUN
eurjchem-2106	68	5	protocol	protocol	NOUN
eurjchem-2106	68	6	in	in	ADP
eurjchem-2106	68	7	order	order	NOUN
eurjchem-2106	68	8	to	to	PART
eurjchem-2106	68	9	have	have	AUX
eurjchem-2106	68	10	some	some	DET
eurjchem-2106	68	11	insights	insight	NOUN
eurjchem-2106	68	12	on	on	ADP
eurjchem-2106	68	13	the	the	DET
eurjchem-2106	68	14	drug	drug	NOUN
eurjchem-2106	68	15	-	-	PUNCT
eurjchem-2106	68	16	receptor	receptor	NOUN
eurjchem-2106	68	17	binding	bind	VERB
eurjchem-2106	68	18	mode	mode	NOUN
eurjchem-2106	68	19	,	,	PUNCT
eurjchem-2106	68	20	the	the	DET
eurjchem-2106	68	21	molecular	molecular	ADJ
eurjchem-2106	68	22	docking	docking	NOUN
eurjchem-2106	68	23	technique	technique	NOUN
eurjchem-2106	68	24	was	be	AUX
eurjchem-2106	68	25	performed	perform	VERB
eurjchem-2106	68	26	.	.	PUNCT
eurjchem-2106	69	1	human	human	ADJ
eurjchem-2106	69	2	thioredoxin	thioredoxin	PROPN
eurjchem-2106	69	3	reductase	reductase	NOUN
eurjchem-2106	69	4	1	1	NUM
eurjchem-2106	69	5	(	(	PUNCT
eurjchem-2106	69	6	trxr	trxr	NOUN
eurjchem-2106	69	7	)	)	PUNCT
eurjchem-2106	69	8	was	be	AUX
eurjchem-2106	69	9	chosen	choose	VERB
eurjchem-2106	69	10	as	as	ADP
eurjchem-2106	69	11	the	the	DET
eurjchem-2106	69	12	target	target	NOUN
eurjchem-2106	69	13	enzyme	enzyme	NOUN
eurjchem-2106	69	14	.	.	PUNCT
eurjchem-2106	70	1	trxr	trxr	NOUN
eurjchem-2106	70	2	is	be	AUX
eurjchem-2106	70	3	known	know	VERB
eurjchem-2106	70	4	to	to	PART
eurjchem-2106	70	5	be	be	AUX
eurjchem-2106	70	6	a	a	DET
eurjchem-2106	70	7	representative	representative	ADJ
eurjchem-2106	70	8	target	target	NOUN
eurjchem-2106	70	9	for	for	ADP
eurjchem-2106	70	10	antitumor	antitumor	PROPN
eurjchem-2106	70	11	drug	drug	NOUN
eurjchem-2106	70	12	development	development	NOUN
eurjchem-2106	71	1	[	[	X
eurjchem-2106	71	2	9	9	NUM
eurjchem-2106	71	3	]	]	PUNCT
eurjchem-2106	71	4	.	.	PUNCT
eurjchem-2106	72	1	trxr	trxr	NOUN
eurjchem-2106	72	2	x	x	PROPN
eurjchem-2106	72	3	-	-	NOUN
eurjchem-2106	72	4	ray	ray	NOUN
eurjchem-2106	72	5	crystallographic	crystallographic	ADJ
eurjchem-2106	72	6	structure	structure	NOUN
eurjchem-2106	72	7	was	be	AUX
eurjchem-2106	72	8	downloaded	download	VERB
eurjchem-2106	72	9	from	from	ADP
eurjchem-2106	72	10	the	the	DET
eurjchem-2106	72	11	protein	protein	NOUN
eurjchem-2106	72	12	data	datum	NOUN
eurjchem-2106	72	13	bank	bank	NOUN
eurjchem-2106	72	14	under	under	ADP
eurjchem-2106	72	15	the	the	DET
eurjchem-2106	72	16	code	code	NOUN
eurjchem-2106	72	17	2j3n	2j3n	NOUN
eurjchem-2106	73	1	[	[	X
eurjchem-2106	73	2	9	9	NUM
eurjchem-2106	73	3	]	]	PUNCT
eurjchem-2106	73	4	and	and	CCONJ
eurjchem-2106	73	5	prepared	prepare	VERB
eurjchem-2106	73	6	in	in	ADP
eurjchem-2106	73	7	pymol	pymol	PROPN
eurjchem-2106	73	8	software	software	NOUN
eurjchem-2106	73	9	(	(	PUNCT
eurjchem-2106	73	10	https://pymol.org	https://pymol.org	PROPN
eurjchem-2106	73	11	)	)	PUNCT
eurjchem-2106	73	12	.	.	PUNCT
eurjchem-2106	74	1	the	the	DET
eurjchem-2106	74	2	homodimer	homodimer	NOUN
eurjchem-2106	74	3	with	with	ADP
eurjchem-2106	74	4	chains	chain	NOUN
eurjchem-2106	74	5	c	c	NOUN
eurjchem-2106	74	6	and	and	CCONJ
eurjchem-2106	74	7	d	d	PROPN
eurjchem-2106	74	8	for	for	ADP
eurjchem-2106	74	9	the	the	DET
eurjchem-2106	74	10	docking	docking	NOUN
eurjchem-2106	74	11	study	study	NOUN
eurjchem-2106	74	12	was	be	AUX
eurjchem-2106	74	13	selected	select	VERB
eurjchem-2106	74	14	.	.	PUNCT
eurjchem-2106	75	1	all	all	DET
eurjchem-2106	75	2	water	water	NOUN
eurjchem-2106	75	3	molecules	molecule	NOUN
eurjchem-2106	75	4	were	be	AUX
eurjchem-2106	75	5	removed	remove	VERB
eurjchem-2106	75	6	and	and	CCONJ
eurjchem-2106	75	7	hydrogen	hydrogen	NOUN
eurjchem-2106	75	8	atoms	atom	NOUN
eurjchem-2106	75	9	were	be	AUX
eurjchem-2106	75	10	added	add	VERB
eurjchem-2106	75	11	to	to	ADP
eurjchem-2106	75	12	the	the	DET
eurjchem-2106	75	13	receptor	receptor	NOUN
eurjchem-2106	75	14	molecule	molecule	NOUN
eurjchem-2106	75	15	enzyme	enzyme	NOUN
eurjchem-2106	75	16	.	.	PUNCT
eurjchem-2106	76	1	subsequently	subsequently	ADV
eurjchem-2106	76	2	,	,	PUNCT
eurjchem-2106	76	3	molecular	molecular	ADJ
eurjchem-2106	76	4	docking	docking	NOUN
eurjchem-2106	76	5	simulations	simulation	NOUN
eurjchem-2106	76	6	were	be	AUX
eurjchem-2106	76	7	performed	perform	VERB
eurjchem-2106	76	8	with	with	ADP
eurjchem-2106	76	9	the	the	DET
eurjchem-2106	76	10	gold	gold	NOUN
eurjchem-2106	76	11	(	(	PUNCT
eurjchem-2106	76	12	genetic	genetic	ADJ
eurjchem-2106	76	13	optimization	optimization	NOUN
eurjchem-2106	76	14	for	for	ADP
eurjchem-2106	76	15	ligand	ligand	NOUN
eurjchem-2106	76	16	docking	docking	NOUN
eurjchem-2106	76	17	)	)	PUNCT
eurjchem-2106	76	18	suit	suit	NOUN
eurjchem-2106	76	19	version	version	NOUN
eurjchem-2106	76	20	5.5	5.5	NUM
eurjchem-2106	77	1	[	[	SYM
eurjchem-2106	77	2	19	19	NUM
eurjchem-2106	77	3	]	]	PUNCT
eurjchem-2106	77	4	using	use	VERB
eurjchem-2106	77	5	a	a	DET
eurjchem-2106	77	6	receptor	receptor	NOUN
eurjchem-2106	77	7	-	-	PUNCT
eurjchem-2106	77	8	rigid	rigid	ADJ
eurjchem-2106	77	9	method	method	NOUN
eurjchem-2106	77	10	.	.	PUNCT
eurjchem-2106	78	1	searching	search	VERB
eurjchem-2106	78	2	for	for	ADP
eurjchem-2106	78	3	the	the	DET
eurjchem-2106	78	4	best	good	ADJ
eurjchem-2106	78	5	complex	complex	ADJ
eurjchem-2106	78	6	poses	pose	NOUN
eurjchem-2106	78	7	was	be	AUX
eurjchem-2106	78	8	simulated	simulate	VERB
eurjchem-2106	78	9	using	use	VERB
eurjchem-2106	78	10	10	10	NUM
eurjchem-2106	78	11	å	å	NOUN
eurjchem-2106	78	12	of	of	ADP
eurjchem-2106	78	13	radius	radius	NOUN
eurjchem-2106	78	14	centered	center	VERB
eurjchem-2106	78	15	at	at	ADP
eurjchem-2106	78	16	c498	c498	PROPN
eurjchem-2106	78	17	residue	residue	NOUN
eurjchem-2106	78	18	of	of	ADP
eurjchem-2106	78	19	chain	chain	NOUN
eurjchem-2106	78	20	d	d	PROPN
eurjchem-2106	78	21	,	,	PUNCT
eurjchem-2106	78	22	which	which	PRON
eurjchem-2106	78	23	was	be	AUX
eurjchem-2106	78	24	sufficient	sufficient	ADJ
eurjchem-2106	78	25	to	to	PART
eurjchem-2106	78	26	cover	cover	VERB
eurjchem-2106	78	27	all	all	DET
eurjchem-2106	78	28	binding	bind	VERB
eurjchem-2106	78	29	cavity	cavity	NOUN
eurjchem-2106	78	30	.	.	PUNCT
eurjchem-2106	79	1	a	a	DET
eurjchem-2106	79	2	sequence	sequence	NOUN
eurjchem-2106	79	3	of	of	ADP
eurjchem-2106	79	4	100	100	NUM
eurjchem-2106	79	5	genetic	genetic	ADJ
eurjchem-2106	79	6	algorithm	algorithm	NOUN
eurjchem-2106	79	7	(	(	PUNCT
eurjchem-2106	79	8	ga	ga	NOUN
eurjchem-2106	79	9	)	)	PUNCT
eurjchem-2106	79	10	runs	run	NOUN
eurjchem-2106	79	11	were	be	AUX
eurjchem-2106	79	12	carried	carry	VERB
eurjchem-2106	79	13	out	out	ADP
eurjchem-2106	79	14	with	with	ADP
eurjchem-2106	79	15	200	200	NUM
eurjchem-2106	79	16	%	%	NOUN
eurjchem-2106	79	17	of	of	ADP
eurjchem-2106	79	18	efficiency	efficiency	NOUN
eurjchem-2106	79	19	that	that	PRON
eurjchem-2106	79	20	generated	generate	VERB
eurjchem-2106	79	21	100	100	NUM
eurjchem-2106	79	22	poses	pose	NOUN
eurjchem-2106	79	23	for	for	ADP
eurjchem-2106	79	24	each	each	PRON
eurjchem-2106	79	25	of	of	ADP
eurjchem-2106	79	26	the	the	DET
eurjchem-2106	79	27	two	two	NUM
eurjchem-2106	79	28	compounds	compound	NOUN
eurjchem-2106	79	29	(	(	PUNCT
eurjchem-2106	79	30	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	79	31	and	and	CCONJ
eurjchem-2106	79	32	isadtc	isadtc	NOUN
eurjchem-2106	79	33	)	)	PUNCT
eurjchem-2106	79	34	complexed	complexe	VERB
eurjchem-2106	79	35	with	with	ADP
eurjchem-2106	79	36	trxr	trxr	NOUN
eurjchem-2106	79	37	.	.	PUNCT
eurjchem-2106	80	1	pereira	pereira	PROPN
eurjchem-2106	80	2	et	et	PROPN
eurjchem-2106	80	3	al	al	PROPN
eurjchem-2106	80	4	.	.	PUNCT
eurjchem-2106	80	5	/	/	SYM
eurjchem-2106	80	6	european	european	PROPN
eurjchem-2106	80	7	journal	journal	PROPN
eurjchem-2106	80	8	of	of	ADP
eurjchem-2106	80	9	chemistry	chemistry	NOUN
eurjchem-2106	80	10	12	12	NUM
eurjchem-2106	80	11	(	(	PUNCT
eurjchem-2106	80	12	3	3	NUM
eurjchem-2106	80	13	)	)	PUNCT
eurjchem-2106	80	14	(	(	PUNCT
eurjchem-2106	80	15	2021	2021	NUM
eurjchem-2106	80	16	)	)	PUNCT
eurjchem-2106	80	17	235	235	NUM
eurjchem-2106	80	18	-	-	SYM
eurjchem-2106	80	19	241	241	NUM
eurjchem-2106	80	20	237	237	NUM
eurjchem-2106	80	21	2021	2021	NUM
eurjchem-2106	80	22	–	–	PUNCT
eurjchem-2106	80	23	european	european	ADJ
eurjchem-2106	80	24	journal	journal	NOUN
eurjchem-2106	80	25	of	of	ADP
eurjchem-2106	80	26	chemistry	chemistry	NOUN
eurjchem-2106	80	27	–	–	PUNCT
eurjchem-2106	80	28	cc	cc	NOUN
eurjchem-2106	80	29	by	by	ADP
eurjchem-2106	80	30	nc	nc	PROPN
eurjchem-2106	80	31	–	–	PUNCT
eurjchem-2106	80	32	doi	doi	PROPN
eurjchem-2106	80	33	:	:	PUNCT
eurjchem-2106	80	34	10.5155	10.5155	NUM
eurjchem-2106	80	35	/	/	SYM
eurjchem-2106	80	36	eurjchem.12.3.235	eurjchem.12.3.235	VERB
eurjchem-2106	80	37	-	-	PUNCT
eurjchem-2106	80	38	241.2106	241.2106	NUM
eurjchem-2106	80	39	table	table	NOUN
eurjchem-2106	80	40	1	1	NUM
eurjchem-2106	80	41	.	.	PUNCT
eurjchem-2106	81	1	crystal	crystal	NOUN
eurjchem-2106	81	2	data	datum	NOUN
eurjchem-2106	81	3	and	and	CCONJ
eurjchem-2106	81	4	details	detail	NOUN
eurjchem-2106	81	5	of	of	ADP
eurjchem-2106	81	6	the	the	DET
eurjchem-2106	81	7	structure	structure	NOUN
eurjchem-2106	81	8	refinement	refinement	NOUN
eurjchem-2106	81	9	for	for	ADP
eurjchem-2106	81	10	no2isadtc	no2isadtc	NOUN
eurjchem-2106	81	11	.	.	PUNCT
eurjchem-2106	82	1	parameters	parameter	NOUN
eurjchem-2106	82	2	no2isadtc	no2isadtc	VERB
eurjchem-2106	82	3	empirical	empirical	ADJ
eurjchem-2106	82	4	formula	formula	NOUN
eurjchem-2106	82	5	c16h12n4o3s2	c16h12n4o3s2	NOUN
eurjchem-2106	82	6	formula	formula	NOUN
eurjchem-2106	82	7	weight	weight	NOUN
eurjchem-2106	82	8	372.42	372.42	NUM
eurjchem-2106	82	9	temperature	temperature	NOUN
eurjchem-2106	82	10	(	(	PUNCT
eurjchem-2106	82	11	k	k	NOUN
eurjchem-2106	82	12	)	)	PUNCT
eurjchem-2106	82	13	293	293	NUM
eurjchem-2106	82	14	crystal	crystal	NOUN
eurjchem-2106	82	15	system	system	NOUN
eurjchem-2106	82	16	triclinic	triclinic	ADJ
eurjchem-2106	82	17	space	space	NOUN
eurjchem-2106	82	18	group	group	NOUN
eurjchem-2106	82	19	p1	p1	PROPN
eurjchem-2106	82	20	�	�	PROPN
eurjchem-2106	82	21	a	a	PRON
eurjchem-2106	82	22	,	,	PUNCT
eurjchem-2106	82	23	(	(	PUNCT
eurjchem-2106	82	24	aå	aå	ADP
eurjchem-2106	82	25	)	)	PUNCT
eurjchem-2106	82	26	6.640	6.640	NUM
eurjchem-2106	82	27	b	b	NOUN
eurjchem-2106	82	28	,	,	PUNCT
eurjchem-2106	82	29	(	(	PUNCT
eurjchem-2106	82	30	aå	aå	ADP
eurjchem-2106	82	31	)	)	PUNCT
eurjchem-2106	82	32	8.256	8.256	NUM
eurjchem-2106	82	33	c	c	NOUN
eurjchem-2106	82	34	,	,	PUNCT
eurjchem-2106	82	35	(	(	PUNCT
eurjchem-2106	82	36	aå	aå	ADP
eurjchem-2106	82	37	)	)	PUNCT
eurjchem-2106	82	38	15.908	15.908	NUM
eurjchem-2106	82	39	α	α	NOUN
eurjchem-2106	82	40	(	(	PUNCT
eurjchem-2106	82	41	°	°	PROPN
eurjchem-2106	82	42	)	)	PUNCT
eurjchem-2106	82	43	80.80	80.80	NUM
eurjchem-2106	82	44	β	β	X
eurjchem-2106	82	45	(	(	PUNCT
eurjchem-2106	82	46	°	°	ADP
eurjchem-2106	82	47	)	)	PUNCT
eurjchem-2106	82	48	80.71	80.71	NUM
eurjchem-2106	82	49	γ	γ	X
eurjchem-2106	82	50	(	(	PUNCT
eurjchem-2106	82	51	°	°	PROPN
eurjchem-2106	82	52	)	)	PUNCT
eurjchem-2106	82	53	87.91	87.91	NUM
eurjchem-2106	82	54	volume	volume	NOUN
eurjchem-2106	82	55	(	(	PUNCT
eurjchem-2106	82	56	å3	å3	PROPN
eurjchem-2106	82	57	)	)	PUNCT
eurjchem-2106	82	58	849.6	849.6	NUM
eurjchem-2106	82	59	z	z	SYM
eurjchem-2106	82	60	2	2	NUM
eurjchem-2106	82	61	ρcalc	ρcalc	NOUN
eurjchem-2106	82	62	(	(	PUNCT
eurjchem-2106	82	63	g	g	NOUN
eurjchem-2106	82	64	/	/	SYM
eurjchem-2106	82	65	cm3	cm3	NOUN
eurjchem-2106	82	66	)	)	PUNCT
eurjchem-2106	82	67	1.456	1.456	NUM
eurjchem-2106	82	68	μ	μ	NOUN
eurjchem-2106	82	69	(	(	PUNCT
eurjchem-2106	82	70	mm-1	mm-1	PROPN
eurjchem-2106	82	71	)	)	PUNCT
eurjchem-2106	82	72	0.337	0.337	NUM
eurjchem-2106	82	73	f(000	f(000	PROPN
eurjchem-2106	82	74	)	)	PUNCT
eurjchem-2106	82	75	384	384	NUM
eurjchem-2106	82	76	crystal	crystal	NOUN
eurjchem-2106	82	77	size	size	NOUN
eurjchem-2106	82	78	(	(	PUNCT
eurjchem-2106	82	79	mm3	mm3	PROPN
eurjchem-2106	82	80	)	)	PUNCT
eurjchem-2106	82	81	0.12	0.12	NUM
eurjchem-2106	82	82	×	×	NOUN
eurjchem-2106	82	83	0.59	0.59	NUM
eurjchem-2106	82	84	×	×	NOUN
eurjchem-2106	82	85	0.74	0.74	NUM
eurjchem-2106	82	86	radiation	radiation	NOUN
eurjchem-2106	82	87	mokα	mokα	NOUN
eurjchem-2106	82	88	(	(	PUNCT
eurjchem-2106	82	89	λ	λ	X
eurjchem-2106	82	90	=	=	SYM
eurjchem-2106	82	91	0.71073	0.71073	NUM
eurjchem-2106	82	92	)	)	PUNCT
eurjchem-2106	82	93	2θ	2θ	NUM
eurjchem-2106	82	94	range	range	VERB
eurjchem-2106	82	95	for	for	ADP
eurjchem-2106	82	96	data	data	NOUN
eurjchem-2106	82	97	collection	collection	NOUN
eurjchem-2106	82	98	(	(	PUNCT
eurjchem-2106	82	99	°	°	PROPN
eurjchem-2106	82	100	)	)	PUNCT
eurjchem-2106	82	101	2.499	2.499	NUM
eurjchem-2106	82	102	to	to	ADP
eurjchem-2106	82	103	26.524	26.524	NUM
eurjchem-2106	82	104	index	index	NOUN
eurjchem-2106	82	105	ranges	range	VERB
eurjchem-2106	82	106	-8	-8	ADJ
eurjchem-2106	82	107	≤	≤	NUM
eurjchem-2106	82	108	h	h	NOUN
eurjchem-2106	82	109	≤	≤	NOUN
eurjchem-2106	82	110	8	8	NUM
eurjchem-2106	82	111	,	,	PUNCT
eurjchem-2106	82	112	-10	-10	PUNCT
eurjchem-2106	82	113	≤	≤	NUM
eurjchem-2106	83	1	k	k	X
eurjchem-2106	83	2	≤	≤	NUM
eurjchem-2106	83	3	10	10	NUM
eurjchem-2106	83	4	,	,	PUNCT
eurjchem-2106	83	5	-19	-19	PROPN
eurjchem-2106	83	6	≤	≤	NUM
eurjchem-2106	83	7	l	l	NOUN
eurjchem-2106	83	8	≤	≤	NUM
eurjchem-2106	83	9	19	19	NUM
eurjchem-2106	83	10	reflections	reflection	NOUN
eurjchem-2106	83	11	collected	collect	VERB
eurjchem-2106	83	12	27515	27515	NUM
eurjchem-2106	83	13	independent	independent	ADJ
eurjchem-2106	83	14	reflections	reflection	NOUN
eurjchem-2106	83	15	3518	3518	NUM
eurjchem-2106	83	16	[	[	X
eurjchem-2106	83	17	rint	rint	X
eurjchem-2106	83	18	=	=	SYM
eurjchem-2106	83	19	0.0533	0.0533	NUM
eurjchem-2106	83	20	]	]	PUNCT
eurjchem-2106	83	21	data	data	NOUN
eurjchem-2106	83	22	/	/	SYM
eurjchem-2106	83	23	restraints	restraint	NOUN
eurjchem-2106	83	24	/	/	SYM
eurjchem-2106	83	25	parameters	parameter	NOUN
eurjchem-2106	83	26	3518/0/226	3518/0/226	NUM
eurjchem-2106	83	27	goodness	goodness	NOUN
eurjchem-2106	83	28	-	-	PUNCT
eurjchem-2106	83	29	of	of	ADP
eurjchem-2106	83	30	-	-	PUNCT
eurjchem-2106	83	31	fit	fit	NOUN
eurjchem-2106	83	32	on	on	ADP
eurjchem-2106	83	33	f2	f2	PROPN
eurjchem-2106	83	34	1.044	1.044	NUM
eurjchem-2106	83	35	final	final	ADJ
eurjchem-2106	83	36	r	r	NOUN
eurjchem-2106	83	37	indexes	index	NOUN
eurjchem-2106	84	1	[	[	X
eurjchem-2106	84	2	i≥2σ	i≥2σ	X
eurjchem-2106	84	3	(	(	PUNCT
eurjchem-2106	84	4	i	i	NOUN
eurjchem-2106	84	5	)	)	PUNCT
eurjchem-2106	84	6	]	]	PUNCT
eurjchem-2106	85	1	r1	r1	NOUN
eurjchem-2106	85	2	=	=	SYM
eurjchem-2106	85	3	0.0367	0.0367	NUM
eurjchem-2106	85	4	,	,	PUNCT
eurjchem-2106	85	5	wr2	wr2	PROPN
eurjchem-2106	85	6	=	=	NOUN
eurjchem-2106	85	7	0.1006	0.1006	NUM
eurjchem-2106	85	8	final	final	ADJ
eurjchem-2106	85	9	r	r	NOUN
eurjchem-2106	85	10	indexes	index	NOUN
eurjchem-2106	85	11	[	[	X
eurjchem-2106	85	12	all	all	DET
eurjchem-2106	85	13	data	datum	NOUN
eurjchem-2106	85	14	]	]	PUNCT
eurjchem-2106	85	15	r1	r1	PROPN
eurjchem-2106	85	16	=	=	SYM
eurjchem-2106	85	17	0.0398	0.0398	PROPN
eurjchem-2106	85	18	,	,	PUNCT
eurjchem-2106	85	19	wr2	wr2	PROPN
eurjchem-2106	85	20	=	=	NOUN
eurjchem-2106	85	21	0.1045	0.1045	NUM
eurjchem-2106	85	22	largest	large	ADJ
eurjchem-2106	85	23	diff	diff	NOUN
eurjchem-2106	85	24	.	.	PUNCT
eurjchem-2106	85	25	peak	peak	PROPN
eurjchem-2106	85	26	/	/	SYM
eurjchem-2106	85	27	hole	hole	NOUN
eurjchem-2106	85	28	(	(	PUNCT
eurjchem-2106	85	29	e	e	NOUN
eurjchem-2106	85	30	å-3	å-3	NUM
eurjchem-2106	85	31	)	)	PUNCT
eurjchem-2106	85	32	0.361/-0.285	0.361/-0.285	NUM
eurjchem-2106	85	33	table	table	NOUN
eurjchem-2106	85	34	2	2	NUM
eurjchem-2106	85	35	.	.	PUNCT
eurjchem-2106	85	36	infrared	infrared	ADJ
eurjchem-2106	85	37	attributions	attribution	NOUN
eurjchem-2106	85	38	for	for	ADP
eurjchem-2106	85	39	experimental	experimental	ADJ
eurjchem-2106	85	40	and	and	CCONJ
eurjchem-2106	85	41	calculated	calculate	VERB
eurjchem-2106	85	42	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	85	43	and	and	CCONJ
eurjchem-2106	85	44	isadtc	isadtc	NOUN
eurjchem-2106	85	45	.	.	PUNCT
eurjchem-2106	86	1	vibration	vibration	NOUN
eurjchem-2106	86	2	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	86	3	isadtc	isadtc	NOUN
eurjchem-2106	86	4	calculated	calculate	VERB
eurjchem-2106	86	5	(	(	PUNCT
eurjchem-2106	86	6	cm-1	cm-1	NOUN
eurjchem-2106	86	7	)	)	PUNCT
eurjchem-2106	86	8	experimental	experimental	ADJ
eurjchem-2106	86	9	(	(	PUNCT
eurjchem-2106	86	10	cm-1	cm-1	NOUN
eurjchem-2106	86	11	)	)	PUNCT
eurjchem-2106	86	12	calculated	calculate	VERB
eurjchem-2106	86	13	(	(	PUNCT
eurjchem-2106	86	14	cm-1	cm-1	NOUN
eurjchem-2106	86	15	)	)	PUNCT
eurjchem-2106	86	16	experimental	experimental	ADJ
eurjchem-2106	86	17	(	(	PUNCT
eurjchem-2106	86	18	cm-1	cm-1	PROPN
eurjchem-2106	86	19	)	)	PUNCT
eurjchem-2106	86	20	ν1a	ν1a	X
eurjchem-2106	86	21	(	(	PUNCT
eurjchem-2106	86	22	n	n	CCONJ
eurjchem-2106	86	23	-	-	PUNCT
eurjchem-2106	86	24	h	h	NOUN
eurjchem-2106	86	25	)	)	PUNCT
eurjchem-2106	86	26	3639	3639	NUM
eurjchem-2106	86	27	,	,	PUNCT
eurjchem-2106	86	28	3401	3401	NUM
eurjchem-2106	86	29	3595	3595	NUM
eurjchem-2106	86	30	,	,	PUNCT
eurjchem-2106	86	31	3592	3592	NUM
eurjchem-2106	86	32	3645	3645	NUM
eurjchem-2106	86	33	,	,	PUNCT
eurjchem-2106	86	34	3385	3385	NUM
eurjchem-2106	86	35	3572	3572	NUM
eurjchem-2106	86	36	,	,	PUNCT
eurjchem-2106	86	37	3489	3489	NUM
eurjchem-2106	86	38	ν2a	ν2a	ADV
eurjchem-2106	86	39	(	(	PUNCT
eurjchem-2106	86	40	c	c	X
eurjchem-2106	86	41	=	=	NOUN
eurjchem-2106	86	42	o	o	NOUN
eurjchem-2106	86	43	)	)	PUNCT
eurjchem-2106	86	44	1776	1776	NUM
eurjchem-2106	86	45	1715	1715	NUM
eurjchem-2106	86	46	1766	1766	NUM
eurjchem-2106	86	47	1690	1690	NUM
eurjchem-2106	86	48	ν3a	ν3a	PROPN
eurjchem-2106	86	49	(	(	PUNCT
eurjchem-2106	86	50	c	c	NOUN
eurjchem-2106	86	51	=	=	SYM
eurjchem-2106	86	52	n	n	CCONJ
eurjchem-2106	86	53	)	)	PUNCT
eurjchem-2106	86	54	1645	1645	NUM
eurjchem-2106	86	55	1615	1615	NUM
eurjchem-2106	86	56	1673	1673	NUM
eurjchem-2106	86	57	1616	1616	NUM
eurjchem-2106	87	1	ν4a	ν4a	PROPN
eurjchem-2106	87	2	(	(	PUNCT
eurjchem-2106	87	3	c	c	X
eurjchem-2106	87	4	=	=	SYM
eurjchem-2106	87	5	c	c	NOUN
eurjchem-2106	87	6	)	)	PUNCT
eurjchem-2106	87	7	1503	1503	NUM
eurjchem-2106	87	8	1529	1529	NUM
eurjchem-2106	87	9	1649	1649	NUM
eurjchem-2106	87	10	1492	1492	NUM
eurjchem-2106	87	11	ν5a	ν5a	PROPN
eurjchem-2106	87	12	(	(	PUNCT
eurjchem-2106	87	13	no2	no2	PROPN
eurjchem-2106	87	14	)	)	PUNCT
eurjchem-2106	87	15	1377	1377	NUM
eurjchem-2106	87	16	1336	1336	NUM
eurjchem-2106	87	17	ν6a	ν6a	PROPN
eurjchem-2106	87	18	(	(	PUNCT
eurjchem-2106	87	19	n	n	CCONJ
eurjchem-2106	87	20	-	-	PUNCT
eurjchem-2106	87	21	n	n	CCONJ
eurjchem-2106	87	22	)	)	PUNCT
eurjchem-2106	87	23	1179	1179	NUM
eurjchem-2106	87	24	1064	1064	NUM
eurjchem-2106	87	25	1172	1172	NUM
eurjchem-2106	87	26	1072	1072	NUM
eurjchem-2106	87	27	ν7a	ν7a	PROPN
eurjchem-2106	87	28	(	(	PUNCT
eurjchem-2106	87	29	css	css	PROPN
eurjchem-2106	87	30	)	)	PUNCT
eurjchem-2106	87	31	1061	1061	NUM
eurjchem-2106	87	32	1030	1030	NUM
eurjchem-2106	87	33	1055	1055	NUM
eurjchem-2106	87	34	978	978	NUM
eurjchem-2106	87	35	full	full	ADJ
eurjchem-2106	87	36	flexibility	flexibility	NOUN
eurjchem-2106	87	37	of	of	ADP
eurjchem-2106	87	38	the	the	DET
eurjchem-2106	87	39	ligand	ligand	NOUN
eurjchem-2106	87	40	was	be	AUX
eurjchem-2106	87	41	permitted	permit	VERB
eurjchem-2106	87	42	and	and	CCONJ
eurjchem-2106	87	43	partial	partial	ADJ
eurjchem-2106	87	44	flexibility	flexibility	NOUN
eurjchem-2106	87	45	of	of	ADP
eurjchem-2106	87	46	the	the	DET
eurjchem-2106	87	47	protein	protein	NOUN
eurjchem-2106	87	48	with	with	ADP
eurjchem-2106	87	49	diverse	diverse	ADJ
eurjchem-2106	87	50	solutions	solution	NOUN
eurjchem-2106	87	51	generated	generate	VERB
eurjchem-2106	87	52	,	,	PUNCT
eurjchem-2106	87	53	ring	ring	NOUN
eurjchem-2106	87	54	corners	corner	NOUN
eurjchem-2106	87	55	were	be	AUX
eurjchem-2106	87	56	allowed	allow	VERB
eurjchem-2106	87	57	to	to	PART
eurjchem-2106	87	58	flip	flip	VERB
eurjchem-2106	87	59	,	,	PUNCT
eurjchem-2106	87	60	conformations	conformation	NOUN
eurjchem-2106	87	61	were	be	AUX
eurjchem-2106	87	62	explored	explore	VERB
eurjchem-2106	87	63	,	,	PUNCT
eurjchem-2106	87	64	and	and	CCONJ
eurjchem-2106	87	65	no	no	DET
eurjchem-2106	87	66	constraint	constraint	NOUN
eurjchem-2106	87	67	applied	apply	VERB
eurjchem-2106	87	68	.	.	PUNCT
eurjchem-2106	88	1	chemscore	chemscore	PROPN
eurjchem-2106	88	2	followed	follow	VERB
eurjchem-2106	88	3	by	by	ADP
eurjchem-2106	88	4	goldscore	goldscore	NOUN
eurjchem-2106	88	5	were	be	AUX
eurjchem-2106	88	6	chosen	choose	VERB
eurjchem-2106	88	7	as	as	ADP
eurjchem-2106	88	8	the	the	DET
eurjchem-2106	88	9	scoring	scoring	NOUN
eurjchem-2106	88	10	functions	function	NOUN
eurjchem-2106	88	11	of	of	ADP
eurjchem-2106	88	12	generated	generate	VERB
eurjchem-2106	88	13	poses	pose	NOUN
eurjchem-2106	88	14	,	,	PUNCT
eurjchem-2106	88	15	as	as	SCONJ
eurjchem-2106	88	16	previously	previously	ADV
eurjchem-2106	88	17	described	describe	VERB
eurjchem-2106	88	18	for	for	ADP
eurjchem-2106	88	19	a	a	DET
eurjchem-2106	88	20	metal	metal	NOUN
eurjchem-2106	88	21	-	-	PUNCT
eurjchem-2106	88	22	based	base	VERB
eurjchem-2106	88	23	compound	compound	NOUN
eurjchem-2106	88	24	bound	bind	VERB
eurjchem-2106	88	25	to	to	ADP
eurjchem-2106	88	26	trxr	trxr	NOUN
eurjchem-2106	88	27	[	[	X
eurjchem-2106	88	28	20	20	NUM
eurjchem-2106	88	29	]	]	PUNCT
eurjchem-2106	88	30	.	.	PUNCT
eurjchem-2106	89	1	chemscore	chemscore	ADV
eurjchem-2106	89	2	and	and	CCONJ
eurjchem-2106	89	3	goldscore	goldscore	NOUN
eurjchem-2106	89	4	are	be	AUX
eurjchem-2106	89	5	scoring	score	VERB
eurjchem-2106	89	6	functions	function	NOUN
eurjchem-2106	89	7	estimated	estimate	VERB
eurjchem-2106	89	8	from	from	ADP
eurjchem-2106	89	9	empirical	empirical	ADJ
eurjchem-2106	89	10	regression	regression	NOUN
eurjchem-2106	89	11	functions	function	NOUN
eurjchem-2106	89	12	with	with	ADP
eurjchem-2106	89	13	coefficients	coefficient	NOUN
eurjchem-2106	89	14	adjusted	adjust	VERB
eurjchem-2106	89	15	to	to	PART
eurjchem-2106	89	16	better	well	ADV
eurjchem-2106	89	17	reproduce	reproduce	VERB
eurjchem-2106	89	18	the	the	DET
eurjchem-2106	89	19	binding	bind	VERB
eurjchem-2106	89	20	energy	energy	NOUN
eurjchem-2106	89	21	and	and	CCONJ
eurjchem-2106	89	22	binding	bind	VERB
eurjchem-2106	89	23	poses	pose	NOUN
eurjchem-2106	89	24	for	for	ADP
eurjchem-2106	89	25	a	a	DET
eurjchem-2106	89	26	set	set	NOUN
eurjchem-2106	89	27	of	of	ADP
eurjchem-2106	89	28	known	know	VERB
eurjchem-2106	89	29	testing	testing	NOUN
eurjchem-2106	89	30	drug	drug	NOUN
eurjchem-2106	89	31	-	-	PUNCT
eurjchem-2106	89	32	receptor	receptor	NOUN
eurjchem-2106	89	33	complexes	complex	NOUN
eurjchem-2106	89	34	[	[	X
eurjchem-2106	89	35	21	21	NUM
eurjchem-2106	89	36	]	]	PUNCT
eurjchem-2106	89	37	.	.	PUNCT
eurjchem-2106	90	1	the	the	DET
eurjchem-2106	90	2	scoring	scoring	NOUN
eurjchem-2106	90	3	terms	term	NOUN
eurjchem-2106	90	4	are	be	AUX
eurjchem-2106	90	5	often	often	ADV
eurjchem-2106	90	6	energy	energy	NOUN
eurjchem-2106	90	7	-	-	PUNCT
eurjchem-2106	90	8	based	base	VERB
eurjchem-2106	90	9	,	,	PUNCT
eurjchem-2106	90	10	taken	take	VERB
eurjchem-2106	90	11	as	as	ADP
eurjchem-2106	90	12	the	the	DET
eurjchem-2106	90	13	negative	negative	NOUN
eurjchem-2106	90	14	of	of	ADP
eurjchem-2106	90	15	the	the	DET
eurjchem-2106	90	16	sum	sum	NOUN
eurjchem-2106	90	17	of	of	ADP
eurjchem-2106	90	18	the	the	DET
eurjchem-2106	90	19	energy	energy	NOUN
eurjchem-2106	90	20	terms	term	NOUN
eurjchem-2106	90	21	.	.	PUNCT
eurjchem-2106	91	1	thus	thus	ADV
eurjchem-2106	91	2	,	,	PUNCT
eurjchem-2106	91	3	the	the	DET
eurjchem-2106	91	4	fitness	fitness	NOUN
eurjchem-2106	91	5	score	score	NOUN
eurjchem-2106	91	6	is	be	AUX
eurjchem-2106	91	7	the	the	DET
eurjchem-2106	91	8	quantity	quantity	NOUN
eurjchem-2106	91	9	of	of	ADP
eurjchem-2106	91	10	interest	interest	NOUN
eurjchem-2106	91	11	and	and	CCONJ
eurjchem-2106	91	12	the	the	DET
eurjchem-2106	91	13	larger	large	ADJ
eurjchem-2106	91	14	the	the	DET
eurjchem-2106	91	15	score	score	NOUN
eurjchem-2106	91	16	,	,	PUNCT
eurjchem-2106	91	17	the	the	PRON
eurjchem-2106	91	18	better	well	ADJ
eurjchem-2106	91	19	the	the	DET
eurjchem-2106	91	20	compound	compound	NOUN
eurjchem-2106	91	21	enzyme	enzyme	NOUN
eurjchem-2106	91	22	pose	pose	VERB
eurjchem-2106	91	23	[	[	X
eurjchem-2106	91	24	22	22	NUM
eurjchem-2106	91	25	]	]	PUNCT
eurjchem-2106	91	26	.	.	PUNCT
eurjchem-2106	92	1	the	the	DET
eurjchem-2106	92	2	best	good	ADJ
eurjchem-2106	92	3	fitness	fitness	NOUN
eurjchem-2106	92	4	score	score	NOUN
eurjchem-2106	92	5	pose	pose	VERB
eurjchem-2106	92	6	of	of	ADP
eurjchem-2106	92	7	the	the	DET
eurjchem-2106	92	8	highest	highest	ADV
eurjchem-2106	92	9	-	-	PUNCT
eurjchem-2106	92	10	ranking	rank	VERB
eurjchem-2106	92	11	structure	structure	NOUN
eurjchem-2106	92	12	of	of	ADP
eurjchem-2106	92	13	each	each	DET
eurjchem-2106	92	14	compound	compound	NOUN
eurjchem-2106	92	15	for	for	ADP
eurjchem-2106	92	16	analysis	analysis	NOUN
eurjchem-2106	92	17	was	be	AUX
eurjchem-2106	92	18	chosen	choose	VERB
eurjchem-2106	92	19	.	.	PUNCT
eurjchem-2106	93	1	intermolecular	intermolecular	ADJ
eurjchem-2106	93	2	interactions	interaction	NOUN
eurjchem-2106	93	3	of	of	ADP
eurjchem-2106	93	4	the	the	DET
eurjchem-2106	93	5	best	good	ADJ
eurjchem-2106	93	6	poses	pose	NOUN
eurjchem-2106	93	7	were	be	AUX
eurjchem-2106	93	8	analyzed	analyze	VERB
eurjchem-2106	93	9	by	by	ADP
eurjchem-2106	93	10	using	use	VERB
eurjchem-2106	93	11	the	the	DET
eurjchem-2106	93	12	ligplot	ligplot	NOUN
eurjchem-2106	93	13	software	software	NOUN
eurjchem-2106	94	1	[	[	X
eurjchem-2106	94	2	23	23	NUM
eurjchem-2106	94	3	]	]	PUNCT
eurjchem-2106	94	4	with	with	ADP
eurjchem-2106	94	5	the	the	DET
eurjchem-2106	94	6	conformational	conformational	ADJ
eurjchem-2106	94	7	structures	structure	NOUN
eurjchem-2106	94	8	presented	present	VERB
eurjchem-2106	94	9	with	with	ADP
eurjchem-2106	94	10	pymol	pymol	PROPN
eurjchem-2106	94	11	.	.	PUNCT
eurjchem-2106	95	1	the	the	DET
eurjchem-2106	95	2	methodologies	methodology	NOUN
eurjchem-2106	95	3	of	of	ADP
eurjchem-2106	95	4	the	the	DET
eurjchem-2106	95	5	theoretical	theoretical	ADJ
eurjchem-2106	95	6	studies	study	NOUN
eurjchem-2106	95	7	of	of	ADP
eurjchem-2106	95	8	molecular	molecular	ADJ
eurjchem-2106	95	9	modeling	modeling	NOUN
eurjchem-2106	95	10	performed	perform	VERB
eurjchem-2106	95	11	here	here	ADV
eurjchem-2106	95	12	are	be	AUX
eurjchem-2106	95	13	similar	similar	ADJ
eurjchem-2106	95	14	in	in	ADP
eurjchem-2106	95	15	manner	manner	NOUN
eurjchem-2106	95	16	to	to	ADP
eurjchem-2106	95	17	previous	previous	ADJ
eurjchem-2106	95	18	works	work	NOUN
eurjchem-2106	95	19	[	[	X
eurjchem-2106	95	20	2427	2427	NUM
eurjchem-2106	95	21	]	]	PUNCT
eurjchem-2106	95	22	.	.	PUNCT
eurjchem-2106	96	1	3	3	X
eurjchem-2106	96	2	.	.	NOUN
eurjchem-2106	96	3	results	result	NOUN
eurjchem-2106	96	4	and	and	CCONJ
eurjchem-2106	96	5	discussion	discussion	NOUN
eurjchem-2106	96	6	3.1	3.1	NUM
eurjchem-2106	96	7	.	.	PUNCT
eurjchem-2106	97	1	synthesis	synthesis	NOUN
eurjchem-2106	97	2	and	and	CCONJ
eurjchem-2106	97	3	spectroscopic	spectroscopic	NOUN
eurjchem-2106	97	4	in	in	ADP
eurjchem-2106	97	5	scheme	scheme	NOUN
eurjchem-2106	97	6	1	1	NUM
eurjchem-2106	97	7	,	,	PUNCT
eurjchem-2106	97	8	the	the	DET
eurjchem-2106	97	9	simplified	simplified	ADJ
eurjchem-2106	97	10	scheme	scheme	NOUN
eurjchem-2106	97	11	of	of	ADP
eurjchem-2106	97	12	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	97	13	preparation	preparation	NOUN
eurjchem-2106	97	14	is	be	AUX
eurjchem-2106	97	15	presented	present	VERB
eurjchem-2106	97	16	.	.	PUNCT
eurjchem-2106	98	1	the	the	DET
eurjchem-2106	98	2	primary	primary	ADJ
eurjchem-2106	98	3	amine	amine	ADJ
eurjchem-2106	98	4	group	group	NOUN
eurjchem-2106	98	5	(	(	PUNCT
eurjchem-2106	98	6	nh2	nh2	PROPN
eurjchem-2106	98	7	)	)	PUNCT
eurjchem-2106	98	8	of	of	ADP
eurjchem-2106	98	9	s	s	NOUN
eurjchem-2106	98	10	-	-	PUNCT
eurjchem-2106	98	11	benzyl	benzyl	ADJ
eurjchem-2106	98	12	dithiocarbazate	dithiocarbazate	NOUN
eurjchem-2106	98	13	reacts	react	VERB
eurjchem-2106	98	14	with	with	ADP
eurjchem-2106	98	15	the	the	DET
eurjchem-2106	98	16	non	non	ADJ
eurjchem-2106	98	17	-	-	ADJ
eurjchem-2106	98	18	amidic	amidic	ADJ
eurjchem-2106	98	19	ketone	ketone	NOUN
eurjchem-2106	98	20	moiety	moiety	NOUN
eurjchem-2106	98	21	of	of	ADP
eurjchem-2106	98	22	5nitroisatin	5nitroisatin	NUM
eurjchem-2106	98	23	,	,	PUNCT
eurjchem-2106	98	24	forming	form	VERB
eurjchem-2106	98	25	the	the	DET
eurjchem-2106	98	26	imine	imine	ADJ
eurjchem-2106	98	27	bond	bond	NOUN
eurjchem-2106	98	28	upon	upon	SCONJ
eurjchem-2106	98	29	release	release	NOUN
eurjchem-2106	98	30	of	of	ADP
eurjchem-2106	98	31	a	a	DET
eurjchem-2106	98	32	water	water	NOUN
eurjchem-2106	98	33	molecule	molecule	NOUN
eurjchem-2106	98	34	.	.	PUNCT
eurjchem-2106	99	1	the	the	DET
eurjchem-2106	99	2	main	main	ADJ
eurjchem-2106	99	3	ir	ir	NOUN
eurjchem-2106	99	4	calculated	calculate	VERB
eurjchem-2106	99	5	and	and	CCONJ
eurjchem-2106	99	6	experimental	experimental	ADJ
eurjchem-2106	99	7	attributions	attribution	NOUN
eurjchem-2106	99	8	of	of	ADP
eurjchem-2106	99	9	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	99	10	and	and	CCONJ
eurjchem-2106	99	11	isadtc	isadtc	NOUN
eurjchem-2106	99	12	are	be	AUX
eurjchem-2106	99	13	compared	compare	VERB
eurjchem-2106	99	14	in	in	ADP
eurjchem-2106	99	15	table	table	NOUN
eurjchem-2106	99	16	2	2	NUM
eurjchem-2106	99	17	.	.	PUNCT
eurjchem-2106	100	1	in	in	ADP
eurjchem-2106	100	2	general	general	ADJ
eurjchem-2106	100	3	,	,	PUNCT
eurjchem-2106	100	4	a	a	DET
eurjchem-2106	100	5	low	low	ADJ
eurjchem-2106	100	6	difference	difference	NOUN
eurjchem-2106	100	7	between	between	ADP
eurjchem-2106	100	8	the	the	DET
eurjchem-2106	100	9	experimental	experimental	ADJ
eurjchem-2106	100	10	and	and	CCONJ
eurjchem-2106	100	11	calculated	calculated	ADJ
eurjchem-2106	100	12	vibrations	vibration	NOUN
eurjchem-2106	100	13	is	be	AUX
eurjchem-2106	100	14	observed	observe	VERB
eurjchem-2106	100	15	.	.	PUNCT
eurjchem-2106	101	1	these	these	DET
eurjchem-2106	101	2	variations	variation	NOUN
eurjchem-2106	101	3	can	can	AUX
eurjchem-2106	101	4	be	be	AUX
eurjchem-2106	101	5	attributed	attribute	VERB
eurjchem-2106	101	6	to	to	ADP
eurjchem-2106	101	7	the	the	DET
eurjchem-2106	101	8	difference	difference	NOUN
eurjchem-2106	101	9	of	of	ADP
eurjchem-2106	101	10	some	some	DET
eurjchem-2106	101	11	bond	bond	NOUN
eurjchem-2106	101	12	lengths	length	NOUN
eurjchem-2106	101	13	and	and	CCONJ
eurjchem-2106	101	14	angles	angle	NOUN
eurjchem-2106	101	15	between	between	ADP
eurjchem-2106	101	16	both	both	DET
eurjchem-2106	101	17	structures	structure	NOUN
eurjchem-2106	101	18	,	,	PUNCT
eurjchem-2106	101	19	as	as	ADV
eurjchem-2106	101	20	experimentally	experimentally	ADV
eurjchem-2106	101	21	,	,	PUNCT
eurjchem-2106	101	22	the	the	DET
eurjchem-2106	101	23	structure	structure	NOUN
eurjchem-2106	101	24	is	be	AUX
eurjchem-2106	101	25	a	a	DET
eurjchem-2106	101	26	solid	solid	ADJ
eurjchem-2106	101	27	and	and	CCONJ
eurjchem-2106	101	28	the	the	DET
eurjchem-2106	101	29	theoretical	theoretical	ADJ
eurjchem-2106	101	30	calculations	calculation	NOUN
eurjchem-2106	101	31	are	be	AUX
eurjchem-2106	101	32	performed	perform	VERB
eurjchem-2106	101	33	in	in	ADP
eurjchem-2106	101	34	a	a	DET
eurjchem-2106	101	35	solvent	solvent	NOUN
eurjchem-2106	101	36	as	as	SCONJ
eurjchem-2106	101	37	demonstrated	demonstrate	VERB
eurjchem-2106	101	38	previously	previously	ADV
eurjchem-2106	101	39	and	and	CCONJ
eurjchem-2106	101	40	,	,	PUNCT
eurjchem-2106	101	41	of	of	ADP
eurjchem-2106	101	42	course	course	NOUN
eurjchem-2106	101	43	,	,	PUNCT
eurjchem-2106	101	44	by	by	ADP
eurjchem-2106	101	45	the	the	DET
eurjchem-2106	101	46	influence	influence	NOUN
eurjchem-2106	101	47	of	of	ADP
eurjchem-2106	101	48	dft	dft	PROPN
eurjchem-2106	101	49	functional	functional	ADJ
eurjchem-2106	101	50	and	and	CCONJ
eurjchem-2106	101	51	basis	basis	NOUN
eurjchem-2106	101	52	set	set	NOUN
eurjchem-2106	101	53	type	type	NOUN
eurjchem-2106	101	54	.	.	PUNCT
eurjchem-2106	102	1	confirmation	confirmation	NOUN
eurjchem-2106	102	2	of	of	ADP
eurjchem-2106	102	3	the	the	DET
eurjchem-2106	102	4	formation	formation	NOUN
eurjchem-2106	102	5	of	of	ADP
eurjchem-2106	102	6	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	102	7	and	and	CCONJ
eurjchem-2106	102	8	isadtc	isadtc	NOUN
eurjchem-2106	102	9	peaks	peak	NOUN
eurjchem-2106	102	10	related	relate	VERB
eurjchem-2106	102	11	to	to	ADP
eurjchem-2106	102	12	ν(c	ν(c	PROPN
eurjchem-2106	102	13	=	=	SYM
eurjchem-2106	102	14	n	n	CCONJ
eurjchem-2106	102	15	)	)	PUNCT
eurjchem-2106	102	16	stretching	stretch	VERB
eurjchem-2106	102	17	at	at	ADP
eurjchem-2106	102	18	1615	1615	NUM
eurjchem-2106	102	19	cm-1	cm-1	NOUN
eurjchem-2106	102	20	are	be	AUX
eurjchem-2106	102	21	observed	observe	VERB
eurjchem-2106	102	22	in	in	ADP
eurjchem-2106	102	23	both	both	DET
eurjchem-2106	102	24	structures	structure	NOUN
eurjchem-2106	102	25	,	,	PUNCT
eurjchem-2106	102	26	which	which	PRON
eurjchem-2106	102	27	indicates	indicate	VERB
eurjchem-2106	102	28	the	the	DET
eurjchem-2106	102	29	combination	combination	NOUN
eurjchem-2106	102	30	between	between	ADP
eurjchem-2106	102	31	s	s	NOUN
eurjchem-2106	102	32	-	-	PUNCT
eurjchem-2106	102	33	benzyl	benzyl	NOUN
eurjchem-2106	102	34	dithiocarbazide	dithiocarbazide	NOUN
eurjchem-2106	102	35	and	and	CCONJ
eurjchem-2106	102	36	isatin	isatin	NOUN
eurjchem-2106	102	37	or	or	CCONJ
eurjchem-2106	102	38	5	5	NUM
eurjchem-2106	102	39	-	-	PUNCT
eurjchem-2106	102	40	nitroisatin	nitroisatin	NOUN
eurjchem-2106	102	41	.	.	PUNCT
eurjchem-2106	103	1	peaks	peak	NOUN
eurjchem-2106	103	2	related	relate	VERB
eurjchem-2106	103	3	to	to	ADP
eurjchem-2106	103	4	the	the	DET
eurjchem-2106	103	5	ν(n	ν(n	NUM
eurjchem-2106	103	6	-	-	PUNCT
eurjchem-2106	103	7	h	h	NOUN
eurjchem-2106	103	8	)	)	PUNCT
eurjchem-2106	103	9	,	,	PUNCT
eurjchem-2106	103	10	ν(c	ν(c	PROPN
eurjchem-2106	103	11	=	=	SYM
eurjchem-2106	103	12	c	c	NOUN
eurjchem-2106	103	13	)	)	PUNCT
eurjchem-2106	103	14	,	,	PUNCT
eurjchem-2106	103	15	ν(c	ν(c	PROPN
eurjchem-2106	103	16	=	=	SYM
eurjchem-2106	103	17	o	o	NOUN
eurjchem-2106	103	18	)	)	PUNCT
eurjchem-2106	103	19	,	,	PUNCT
eurjchem-2106	103	20	ν(n	ν(n	NOUN
eurjchem-2106	103	21	-	-	PUNCT
eurjchem-2106	103	22	n	n	CCONJ
eurjchem-2106	103	23	)	)	PUNCT
eurjchem-2106	103	24	,	,	PUNCT
eurjchem-2106	103	25	and	and	CCONJ
eurjchem-2106	103	26	ν(cs	ν(c	NOUN
eurjchem-2106	103	27	)	)	PUNCT
eurjchem-2106	103	28	stretching	stretching	NOUN
eurjchem-2106	103	29	are	be	AUX
eurjchem-2106	103	30	also	also	ADV
eurjchem-2106	103	31	observed	observe	VERB
eurjchem-2106	103	32	having	have	VERB
eurjchem-2106	103	33	the	the	DET
eurjchem-2106	103	34	correspondent	correspondent	NOUN
eurjchem-2106	103	35	value	value	NOUN
eurjchem-2106	103	36	also	also	ADV
eurjchem-2106	103	37	showed	show	VERB
eurjchem-2106	103	38	in	in	ADP
eurjchem-2106	103	39	table	table	NOUN
eurjchem-2106	103	40	2	2	NUM
eurjchem-2106	103	41	.	.	NOUN
eurjchem-2106	103	42	3.2	3.2	NUM
eurjchem-2106	103	43	.	.	PUNCT
eurjchem-2106	104	1	structure	structure	NOUN
eurjchem-2106	104	2	analysis	analysis	NOUN
eurjchem-2106	104	3	in	in	ADP
eurjchem-2106	104	4	figure	figure	NOUN
eurjchem-2106	104	5	2	2	NUM
eurjchem-2106	104	6	,	,	PUNCT
eurjchem-2106	104	7	it	it	PRON
eurjchem-2106	104	8	can	can	AUX
eurjchem-2106	104	9	be	be	AUX
eurjchem-2106	104	10	seen	see	VERB
eurjchem-2106	104	11	that	that	SCONJ
eurjchem-2106	104	12	the	the	DET
eurjchem-2106	104	13	asymmetric	asymmetric	ADJ
eurjchem-2106	104	14	unit	unit	NOUN
eurjchem-2106	104	15	of	of	ADP
eurjchem-2106	104	16	no2isadtc	no2isadtc	PROPN
eurjchem-2106	104	17	is	be	AUX
eurjchem-2106	104	18	generated	generate	VERB
eurjchem-2106	104	19	with	with	ADP
eurjchem-2106	104	20	ortep-3	ortep-3	NUM
eurjchem-2106	105	1	[	[	X
eurjchem-2106	105	2	28	28	NUM
eurjchem-2106	105	3	]	]	PUNCT
eurjchem-2106	105	4	which	which	PRON
eurjchem-2106	105	5	is	be	AUX
eurjchem-2106	105	6	the	the	DET
eurjchem-2106	105	7	complete	complete	ADJ
eurjchem-2106	105	8	molecule	molecule	NOUN
eurjchem-2106	105	9	with	with	ADP
eurjchem-2106	105	10	none	none	NOUN
eurjchem-2106	105	11	symmetry	symmetry	NOUN
eurjchem-2106	105	12	operation	operation	NOUN
eurjchem-2106	105	13	.	.	PUNCT
eurjchem-2106	106	1	according	accord	VERB
eurjchem-2106	106	2	to	to	ADP
eurjchem-2106	106	3	the	the	DET
eurjchem-2106	106	4	crystal	crystal	NOUN
eurjchem-2106	106	5	data	datum	NOUN
eurjchem-2106	106	6	given	give	VERB
eurjchem-2106	106	7	in	in	ADP
eurjchem-2106	106	8	table	table	NOUN
eurjchem-2106	106	9	1	1	NUM
eurjchem-2106	106	10	,	,	PUNCT
eurjchem-2106	106	11	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	106	12	crystalizes	crystalize	VERB
eurjchem-2106	106	13	in	in	ADP
eurjchem-2106	106	14	the	the	DET
eurjchem-2106	106	15	triclinic	triclinic	ADJ
eurjchem-2106	106	16	𝑃𝑃1	𝑃𝑃1	PROPN
eurjchem-2106	106	17	�	�	PROPN
eurjchem-2106	106	18	space	space	NOUN
eurjchem-2106	106	19	group	group	NOUN
eurjchem-2106	106	20	,	,	PUNCT
eurjchem-2106	106	21	with	with	ADP
eurjchem-2106	106	22	a	a	DET
eurjchem-2106	106	23	unit	unit	NOUN
eurjchem-2106	106	24	cell	cell	NOUN
eurjchem-2106	106	25	volume	volume	NOUN
eurjchem-2106	106	26	of	of	ADP
eurjchem-2106	106	27	849.6	849.6	NUM
eurjchem-2106	106	28	å3	å3	PROPN
eurjchem-2106	106	29	and	and	CCONJ
eurjchem-2106	106	30	calculated	calculate	VERB
eurjchem-2106	106	31	density	density	NOUN
eurjchem-2106	106	32	of	of	ADP
eurjchem-2106	106	33	1.456	1.456	NUM
eurjchem-2106	106	34	g	g	NOUN
eurjchem-2106	106	35	/	/	SYM
eurjchem-2106	106	36	cm3	cm3	NOUN
eurjchem-2106	106	37	.	.	PUNCT
eurjchem-2106	107	1	the	the	DET
eurjchem-2106	107	2	refinement	refinement	NOUN
eurjchem-2106	107	3	quality	quality	NOUN
eurjchem-2106	107	4	was	be	AUX
eurjchem-2106	107	5	acceptable	acceptable	ADJ
eurjchem-2106	107	6	with	with	ADP
eurjchem-2106	107	7	wr2	wr2	PROPN
eurjchem-2106	107	8	<	<	X
eurjchem-2106	107	9	0.12	0.12	NUM
eurjchem-2106	107	10	,	,	PUNCT
eurjchem-2106	107	11	r1	r1	NOUN
eurjchem-2106	107	12	<	<	X
eurjchem-2106	107	13	0.05	0.05	NUM
eurjchem-2106	107	14	,	,	PUNCT
eurjchem-2106	107	15	and	and	CCONJ
eurjchem-2106	107	16	f2	f2	PROPN
eurjchem-2106	107	17	(	(	PUNCT
eurjchem-2106	107	18	goodness	goodness	NOUN
eurjchem-2106	107	19	of	of	ADP
eurjchem-2106	107	20	fit	fit	NOUN
eurjchem-2106	107	21	)	)	PUNCT
eurjchem-2106	107	22	between	between	ADP
eurjchem-2106	107	23	0.9	0.9	NUM
eurjchem-2106	107	24	and	and	CCONJ
eurjchem-2106	107	25	1.2	1.2	NUM
eurjchem-2106	107	26	as	as	SCONJ
eurjchem-2106	107	27	demonstrated	demonstrate	VERB
eurjchem-2106	107	28	in	in	ADP
eurjchem-2106	107	29	table	table	NOUN
eurjchem-2106	107	30	1	1	NUM
eurjchem-2106	107	31	.	.	PUNCT
eurjchem-2106	108	1	the	the	DET
eurjchem-2106	108	2	bond	bond	NOUN
eurjchem-2106	108	3	length	length	NOUN
eurjchem-2106	108	4	and	and	CCONJ
eurjchem-2106	108	5	angle	angle	NOUN
eurjchem-2106	108	6	differences	difference	NOUN
eurjchem-2106	108	7	between	between	ADP
eurjchem-2106	108	8	the	the	DET
eurjchem-2106	108	9	calculated	calculated	ADJ
eurjchem-2106	108	10	and	and	CCONJ
eurjchem-2106	108	11	experimental	experimental	ADJ
eurjchem-2106	108	12	data	datum	NOUN
eurjchem-2106	108	13	for	for	ADP
eurjchem-2106	108	14	no2isadtc	no2isadtc	NOUN
eurjchem-2106	108	15	are	be	AUX
eurjchem-2106	108	16	found	find	VERB
eurjchem-2106	108	17	in	in	ADP
eurjchem-2106	108	18	table	table	NOUN
eurjchem-2106	108	19	3	3	NUM
eurjchem-2106	108	20	and	and	CCONJ
eurjchem-2106	108	21	a	a	DET
eurjchem-2106	108	22	detailed	detailed	ADJ
eurjchem-2106	108	23	comparison	comparison	NOUN
eurjchem-2106	108	24	for	for	ADP
eurjchem-2106	108	25	no2isatc	no2isatc	NOUN
eurjchem-2106	108	26	and	and	CCONJ
eurjchem-2106	108	27	for	for	ADP
eurjchem-2106	108	28	isadtc	isadtc	NOUN
eurjchem-2106	108	29	is	be	AUX
eurjchem-2106	108	30	found	find	VERB
eurjchem-2106	108	31	in	in	ADP
eurjchem-2106	108	32	the	the	DET
eurjchem-2106	108	33	supplementary	supplementary	ADJ
eurjchem-2106	108	34	material	material	NOUN
eurjchem-2106	108	35	.	.	PUNCT
eurjchem-2106	109	1	the	the	DET
eurjchem-2106	109	2	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	109	3	has	have	VERB
eurjchem-2106	109	4	the	the	DET
eurjchem-2106	109	5	bond	bond	NOUN
eurjchem-2106	109	6	length	length	NOUN
eurjchem-2106	109	7	medium	medium	ADJ
eurjchem-2106	109	8	difference	difference	NOUN
eurjchem-2106	109	9	of	of	ADP
eurjchem-2106	109	10	0.012	0.012	NUM
eurjchem-2106	109	11	å	å	X
eurjchem-2106	109	12	(	(	PUNCT
eurjchem-2106	109	13	standard	standard	ADJ
eurjchem-2106	109	14	deviation	deviation	NOUN
eurjchem-2106	109	15	of	of	ADP
eurjchem-2106	109	16	0.012	0.012	NUM
eurjchem-2106	109	17	å	å	NOUN
eurjchem-2106	109	18	)	)	PUNCT
eurjchem-2106	109	19	and	and	CCONJ
eurjchem-2106	109	20	angles	angle	VERB
eurjchem-2106	109	21	a	a	DET
eurjchem-2106	109	22	medium	medium	NOUN
eurjchem-2106	109	23	of	of	ADP
eurjchem-2106	109	24	0.102	0.102	NUM
eurjchem-2106	109	25	°	°	NOUN
eurjchem-2106	109	26	(	(	PUNCT
eurjchem-2106	109	27	standard	standard	ADJ
eurjchem-2106	109	28	deviation	deviation	NOUN
eurjchem-2106	109	29	of	of	ADP
eurjchem-2106	109	30	0.525	0.525	NUM
eurjchem-2106	109	31	°	°	NOUN
eurjchem-2106	109	32	)	)	PUNCT
eurjchem-2106	109	33	for	for	ADP
eurjchem-2106	109	34	all	all	DET
eurjchem-2106	109	35	non	non	ADJ
eurjchem-2106	109	36	-	-	ADJ
eurjchem-2106	109	37	hydrogen	hydrogen	ADJ
eurjchem-2106	109	38	bonds	bond	NOUN
eurjchem-2106	109	39	which	which	PRON
eurjchem-2106	109	40	indicates	indicate	VERB
eurjchem-2106	109	41	good	good	ADJ
eurjchem-2106	109	42	correlation	correlation	NOUN
eurjchem-2106	109	43	between	between	ADP
eurjchem-2106	109	44	experimental	experimental	ADJ
eurjchem-2106	109	45	and	and	CCONJ
eurjchem-2106	109	46	theoretical	theoretical	ADJ
eurjchem-2106	109	47	structures	structure	NOUN
eurjchem-2106	109	48	.	.	PUNCT
eurjchem-2106	110	1	isadtc	isadtc	NOUN
eurjchem-2106	110	2	bond	bond	NOUN
eurjchem-2106	110	3	lengths	length	NOUN
eurjchem-2106	110	4	and	and	CCONJ
eurjchem-2106	110	5	angles	angle	NOUN
eurjchem-2106	110	6	present	present	VERB
eurjchem-2106	110	7	similar	similar	ADJ
eurjchem-2106	110	8	results	result	NOUN
eurjchem-2106	110	9	as	as	ADP
eurjchem-2106	110	10	no2isadtc	no2isadtc	PROPN
eurjchem-2106	110	11	,	,	PUNCT
eurjchem-2106	110	12	presenting	present	VERB
eurjchem-2106	110	13	an	an	DET
eurjchem-2106	110	14	average	average	ADJ
eurjchem-2106	110	15	bond	bond	NOUN
eurjchem-2106	110	16	length	length	NOUN
eurjchem-2106	110	17	difference	difference	NOUN
eurjchem-2106	110	18	of	of	ADP
eurjchem-2106	110	19	0.013	0.013	NUM
eurjchem-2106	110	20	å	å	X
eurjchem-2106	110	21	(	(	PUNCT
eurjchem-2106	110	22	standard	standard	ADJ
eurjchem-2106	110	23	deviation	deviation	NOUN
eurjchem-2106	110	24	of	of	ADP
eurjchem-2106	110	25	0.033	0.033	NUM
eurjchem-2106	110	26	å	å	NOUN
eurjchem-2106	110	27	)	)	PUNCT
eurjchem-2106	110	28	and	and	CCONJ
eurjchem-2106	110	29	angle	angle	NOUN
eurjchem-2106	110	30	difference	difference	NOUN
eurjchem-2106	110	31	medium	medium	NOUN
eurjchem-2106	110	32	of	of	ADP
eurjchem-2106	110	33	0.219	0.219	NUM
eurjchem-2106	110	34	°	°	NOUN
eurjchem-2106	110	35	with	with	ADP
eurjchem-2106	110	36	a	a	DET
eurjchem-2106	110	37	standard	standard	ADJ
eurjchem-2106	110	38	deviation	deviation	NOUN
eurjchem-2106	110	39	of	of	ADP
eurjchem-2106	110	40	1.416	1.416	NUM
eurjchem-2106	110	41	°	°	NOUN
eurjchem-2106	110	42	.	.	PUNCT
eurjchem-2106	111	1	238	238	NUM
eurjchem-2106	111	2	pereira	pereira	PROPN
eurjchem-2106	111	3	et	et	PROPN
eurjchem-2106	111	4	al	al	PROPN
eurjchem-2106	111	5	.	.	PUNCT
eurjchem-2106	111	6	/	/	SYM
eurjchem-2106	111	7	european	european	PROPN
eurjchem-2106	111	8	journal	journal	PROPN
eurjchem-2106	111	9	of	of	ADP
eurjchem-2106	111	10	chemistry	chemistry	NOUN
eurjchem-2106	111	11	12	12	NUM
eurjchem-2106	111	12	(	(	PUNCT
eurjchem-2106	111	13	3	3	NUM
eurjchem-2106	111	14	)	)	PUNCT
eurjchem-2106	111	15	(	(	PUNCT
eurjchem-2106	111	16	2021	2021	NUM
eurjchem-2106	111	17	)	)	PUNCT
eurjchem-2106	111	18	235	235	NUM
eurjchem-2106	111	19	-	-	SYM
eurjchem-2106	111	20	241	241	NUM
eurjchem-2106	111	21	2021	2021	NUM
eurjchem-2106	111	22	–	–	PUNCT
eurjchem-2106	111	23	european	european	ADJ
eurjchem-2106	111	24	journal	journal	NOUN
eurjchem-2106	111	25	of	of	ADP
eurjchem-2106	111	26	chemistry	chemistry	NOUN
eurjchem-2106	111	27	–	–	PUNCT
eurjchem-2106	111	28	cc	cc	NOUN
eurjchem-2106	111	29	by	by	ADP
eurjchem-2106	111	30	nc	nc	PROPN
eurjchem-2106	111	31	–	–	PUNCT
eurjchem-2106	111	32	doi	doi	PROPN
eurjchem-2106	111	33	:	:	PUNCT
eurjchem-2106	111	34	10.5155	10.5155	NUM
eurjchem-2106	111	35	/	/	SYM
eurjchem-2106	111	36	eurjchem.12.3.235	eurjchem.12.3.235	VERB
eurjchem-2106	111	37	-	-	PUNCT
eurjchem-2106	111	38	241.2106	241.2106	NUM
eurjchem-2106	111	39	table	table	NOUN
eurjchem-2106	111	40	3	3	NUM
eurjchem-2106	111	41	.	.	PUNCT
eurjchem-2106	111	42	selected	select	VERB
eurjchem-2106	111	43	experimental	experimental	ADJ
eurjchem-2106	111	44	and	and	CCONJ
eurjchem-2106	111	45	calculated	calculated	ADJ
eurjchem-2106	111	46	bond	bond	NOUN
eurjchem-2106	111	47	lengths	length	NOUN
eurjchem-2106	111	48	(	(	PUNCT
eurjchem-2106	111	49	å	å	NOUN
eurjchem-2106	111	50	)	)	PUNCT
eurjchem-2106	111	51	and	and	CCONJ
eurjchem-2106	111	52	angles	angle	NOUN
eurjchem-2106	111	53	(	(	PUNCT
eurjchem-2106	111	54	°	°	NOUN
eurjchem-2106	111	55	)	)	PUNCT
eurjchem-2106	111	56	for	for	ADP
eurjchem-2106	111	57	no2isadtc	no2isadtc	NOUN
eurjchem-2106	111	58	.	.	PUNCT
eurjchem-2106	112	1	bond	bond	NOUN
eurjchem-2106	112	2	distance	distance	NOUN
eurjchem-2106	112	3	(	(	PUNCT
eurjchem-2106	112	4	å	å	NOUN
eurjchem-2106	112	5	)	)	PUNCT
eurjchem-2106	112	6	atoms	atom	NOUN
eurjchem-2106	112	7	angle	angle	NOUN
eurjchem-2106	112	8	(	(	PUNCT
eurjchem-2106	112	9	°	°	PRON
eurjchem-2106	112	10	)	)	PUNCT
eurjchem-2106	112	11	experimental	experimental	ADJ
eurjchem-2106	112	12	calculated	calculate	VERB
eurjchem-2106	112	13	experimental	experimental	ADJ
eurjchem-2106	112	14	calculated	calculate	VERB
eurjchem-2106	112	15	c7	c7	PROPN
eurjchem-2106	112	16	-	-	PUNCT
eurjchem-2106	112	17	n3	n3	VERB
eurjchem-2106	112	18	1.290	1.290	NUM
eurjchem-2106	112	19	1.295	1.295	NUM
eurjchem-2106	112	20	c7	c7	PROPN
eurjchem-2106	112	21	-	-	PUNCT
eurjchem-2106	112	22	n3	n3	PROPN
eurjchem-2106	112	23	-	-	PUNCT
eurjchem-2106	112	24	n4	n4	PROPN
eurjchem-2106	112	25	118.000	118.000	NUM
eurjchem-2106	112	26	117.950	117.950	NUM
eurjchem-2106	112	27	n3	n3	PROPN
eurjchem-2106	112	28	-	-	PUNCT
eurjchem-2106	112	29	n4	n4	PROPN
eurjchem-2106	112	30	1.342	1.342	NUM
eurjchem-2106	112	31	1.342	1.342	NUM
eurjchem-2106	112	32	n3	n3	PROPN
eurjchem-2106	112	33	-	-	PUNCT
eurjchem-2106	112	34	n4	n4	PROPN
eurjchem-2106	112	35	-	-	PUNCT
eurjchem-2106	112	36	c9	c9	NOUN
eurjchem-2106	112	37	119.900	119.900	NUM
eurjchem-2106	112	38	121.440	121.440	NUM
eurjchem-2106	112	39	n4	n4	PROPN
eurjchem-2106	112	40	-	-	PUNCT
eurjchem-2106	112	41	c9	c9	PROPN
eurjchem-2106	112	42	1.372	1.372	NUM
eurjchem-2106	112	43	1.369	1.369	NUM
eurjchem-2106	112	44	n4	n4	PROPN
eurjchem-2106	112	45	-	-	PUNCT
eurjchem-2106	112	46	c9	c9	NOUN
eurjchem-2106	112	47	-	-	PUNCT
eurjchem-2106	112	48	s1	s1	NOUN
eurjchem-2106	112	49	119.000	119.000	NUM
eurjchem-2106	112	50	118.840	118.840	NUM
eurjchem-2106	112	51	c9	c9	NOUN
eurjchem-2106	112	52	-	-	PUNCT
eurjchem-2106	112	53	s1	s1	NOUN
eurjchem-2106	112	54	1.643	1.643	NUM
eurjchem-2106	112	55	1.669	1.669	NUM
eurjchem-2106	112	56	n4	n4	PROPN
eurjchem-2106	112	57	-	-	PUNCT
eurjchem-2106	112	58	c9	c9	NOUN
eurjchem-2106	112	59	-	-	PUNCT
eurjchem-2106	112	60	s2	s2	NOUN
eurjchem-2106	112	61	111.900	111.900	NUM
eurjchem-2106	112	62	112.850	112.850	NUM
eurjchem-2106	112	63	c9	c9	NOUN
eurjchem-2106	112	64	-	-	PUNCT
eurjchem-2106	112	65	s2	s2	NOUN
eurjchem-2106	112	66	1.742	1.742	NUM
eurjchem-2106	112	67	1.773	1.773	NUM
eurjchem-2106	112	68	s1	s1	NOUN
eurjchem-2106	112	69	-	-	PUNCT
eurjchem-2106	112	70	c9	c9	NOUN
eurjchem-2106	112	71	-	-	PUNCT
eurjchem-2106	112	72	s2	s2	NOUN
eurjchem-2106	112	73	129.090	129.090	NUM
eurjchem-2106	112	74	128.310	128.310	NUM
eurjchem-2106	112	75	c1	c1	NOUN
eurjchem-2106	112	76	-	-	PUNCT
eurjchem-2106	112	77	n1	n1	PROPN
eurjchem-2106	112	78	1.466	1.466	NUM
eurjchem-2106	112	79	1.459	1.459	NUM
eurjchem-2106	112	80	o3	o3	PROPN
eurjchem-2106	112	81	-	-	PUNCT
eurjchem-2106	112	82	c8	c8	PROPN
eurjchem-2106	112	83	-	-	PUNCT
eurjchem-2106	112	84	c7	c7	PROPN
eurjchem-2106	112	85	126.500	126.500	NUM
eurjchem-2106	112	86	127.270	127.270	NUM
eurjchem-2106	112	87	figure	figure	NOUN
eurjchem-2106	112	88	2	2	NUM
eurjchem-2106	112	89	.	.	PUNCT
eurjchem-2106	112	90	ortep	ortep	NOUN
eurjchem-2106	112	91	plot	plot	NOUN
eurjchem-2106	112	92	of	of	ADP
eurjchem-2106	112	93	the	the	DET
eurjchem-2106	112	94	molecular	molecular	ADJ
eurjchem-2106	112	95	structure	structure	NOUN
eurjchem-2106	112	96	of	of	ADP
eurjchem-2106	112	97	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	112	98	showing	show	VERB
eurjchem-2106	112	99	thermal	thermal	ADJ
eurjchem-2106	112	100	ellipsoids	ellipsoid	NOUN
eurjchem-2106	112	101	at	at	ADP
eurjchem-2106	112	102	50	50	NUM
eurjchem-2106	112	103	%	%	NOUN
eurjchem-2106	112	104	of	of	ADP
eurjchem-2106	112	105	probability	probability	NOUN
eurjchem-2106	112	106	.	.	PUNCT
eurjchem-2106	113	1	figure	figure	NOUN
eurjchem-2106	113	2	3	3	NUM
eurjchem-2106	113	3	.	.	PUNCT
eurjchem-2106	113	4	intra	intra	ADJ
eurjchem-2106	113	5	and	and	CCONJ
eurjchem-2106	113	6	intermolecular	intermolecular	ADJ
eurjchem-2106	113	7	hydrogen	hydrogen	NOUN
eurjchem-2106	113	8	bonds	bond	NOUN
eurjchem-2106	113	9	in	in	ADP
eurjchem-2106	113	10	no2isadtc	no2isadtc	PROPN
eurjchem-2106	113	11	.	.	PUNCT
eurjchem-2106	113	12	figure	figure	NOUN
eurjchem-2106	113	13	4	4	NUM
eurjchem-2106	113	14	.	.	PUNCT
eurjchem-2106	113	15	intra	intra	ADJ
eurjchem-2106	113	16	and	and	CCONJ
eurjchem-2106	113	17	intermolecular	intermolecular	ADJ
eurjchem-2106	113	18	hydrogen	hydrogen	NOUN
eurjchem-2106	113	19	bonds	bond	NOUN
eurjchem-2106	113	20	in	in	ADP
eurjchem-2106	113	21	isadtc	isadtc	NOUN
eurjchem-2106	113	22	.	.	PUNCT
eurjchem-2106	114	1	the	the	DET
eurjchem-2106	114	2	cs	cs	PROPN
eurjchem-2106	114	3	bond	bond	PROPN
eurjchem-2106	114	4	distances	distance	NOUN
eurjchem-2106	114	5	c9	c9	NOUN
eurjchem-2106	114	6	-	-	PUNCT
eurjchem-2106	114	7	s1	s1	PROPN
eurjchem-2106	114	8	and	and	CCONJ
eurjchem-2106	114	9	c9	c9	NOUN
eurjchem-2106	114	10	-	-	PUNCT
eurjchem-2106	114	11	s2	s2	PROPN
eurjchem-2106	114	12	,	,	PUNCT
eurjchem-2106	114	13	correspond	correspond	VERB
eurjchem-2106	114	14	to	to	PART
eurjchem-2106	114	15	double	double	VERB
eurjchem-2106	114	16	and	and	CCONJ
eurjchem-2106	114	17	single	single	ADJ
eurjchem-2106	114	18	bonds	bond	NOUN
eurjchem-2106	114	19	,	,	PUNCT
eurjchem-2106	114	20	respectively	respectively	ADV
eurjchem-2106	114	21	,	,	PUNCT
eurjchem-2106	114	22	being	be	AUX
eurjchem-2106	114	23	in	in	ADP
eurjchem-2106	114	24	the	the	DET
eurjchem-2106	114	25	normal	normal	ADJ
eurjchem-2106	114	26	range	range	NOUN
eurjchem-2106	114	27	for	for	ADP
eurjchem-2106	114	28	other	other	ADJ
eurjchem-2106	114	29	dithiocarbazates	dithiocarbazate	NOUN
eurjchem-2106	114	30	[	[	X
eurjchem-2106	114	31	29	29	NUM
eurjchem-2106	114	32	]	]	PUNCT
eurjchem-2106	114	33	.	.	PUNCT
eurjchem-2106	115	1	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	115	2	(	(	PUNCT
eurjchem-2106	115	3	figure	figure	NOUN
eurjchem-2106	115	4	3	3	NUM
eurjchem-2106	115	5	)	)	PUNCT
eurjchem-2106	115	6	and	and	CCONJ
eurjchem-2106	115	7	isadtc	isadtc	NOUN
eurjchem-2106	115	8	(	(	PUNCT
eurjchem-2106	115	9	figure	figure	NOUN
eurjchem-2106	115	10	4	4	NUM
eurjchem-2106	115	11	)	)	PUNCT
eurjchem-2106	115	12	present	present	VERB
eurjchem-2106	115	13	both	both	DET
eurjchem-2106	115	14	intramolecular	intramolecular	ADJ
eurjchem-2106	115	15	hydrogen	hydrogen	NOUN
eurjchem-2106	115	16	bonds	bond	NOUN
eurjchem-2106	115	17	between	between	ADP
eurjchem-2106	115	18	n	n	CCONJ
eurjchem-2106	115	19	-	-	PUNCT
eurjchem-2106	115	20	h∙∙∙o	h∙∙∙o	PROPN
eurjchem-2106	115	21	atoms	atom	NOUN
eurjchem-2106	115	22	with	with	ADP
eurjchem-2106	115	23	a	a	DET
eurjchem-2106	115	24	distance	distance	NOUN
eurjchem-2106	115	25	between	between	ADP
eurjchem-2106	115	26	n4	n4	PROPN
eurjchem-2106	115	27	and	and	CCONJ
eurjchem-2106	115	28	o3	o3	PROPN
eurjchem-2106	115	29	of	of	ADP
eurjchem-2106	115	30	2.786	2.786	NUM
eurjchem-2106	115	31	å	å	PROPN
eurjchem-2106	115	32	(	(	PUNCT
eurjchem-2106	115	33	angle	angle	NOUN
eurjchem-2106	115	34	of	of	ADP
eurjchem-2106	115	35	133.6	133.6	NUM
eurjchem-2106	115	36	°	°	NOUN
eurjchem-2106	115	37	n4h1∙∙∙o3	n4h1∙∙∙o3	NOUN
eurjchem-2106	115	38	)	)	PUNCT
eurjchem-2106	115	39	and	and	CCONJ
eurjchem-2106	115	40	2.788	2.788	NUM
eurjchem-2106	115	41	å	å	X
eurjchem-2106	115	42	(	(	PUNCT
eurjchem-2106	115	43	angle	angle	NOUN
eurjchem-2106	115	44	of	of	ADP
eurjchem-2106	115	45	133.0	133.0	NUM
eurjchem-2106	115	46	°	°	ADP
eurjchem-2106	115	47	n4	n4	PROPN
eurjchem-2106	115	48	-	-	PUNCT
eurjchem-2106	115	49	h1∙∙∙o3	h1∙∙∙o3	PROPN
eurjchem-2106	115	50	)	)	PUNCT
eurjchem-2106	115	51	for	for	ADP
eurjchem-2106	115	52	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	115	53	and	and	CCONJ
eurjchem-2106	115	54	isadtc	isadtc	NOUN
eurjchem-2106	115	55	,	,	PUNCT
eurjchem-2106	115	56	respectively	respectively	ADV
eurjchem-2106	115	57	.	.	PUNCT
eurjchem-2106	116	1	intermolecular	intermolecular	ADJ
eurjchem-2106	116	2	h	h	NOUN
eurjchem-2106	116	3	-	-	PUNCT
eurjchem-2106	116	4	bonds	bond	NOUN
eurjchem-2106	116	5	also	also	ADV
eurjchem-2106	116	6	occur	occur	VERB
eurjchem-2106	116	7	with	with	ADP
eurjchem-2106	116	8	n	n	CCONJ
eurjchem-2106	116	9	-	-	PUNCT
eurjchem-2106	116	10	h∙∙∙o	h∙∙∙o	NOUN
eurjchem-2106	116	11	atoms	atom	NOUN
eurjchem-2106	116	12	with	with	ADP
eurjchem-2106	116	13	a	a	DET
eurjchem-2106	116	14	distance	distance	NOUN
eurjchem-2106	116	15	between	between	ADP
eurjchem-2106	116	16	n2	n2	NOUN
eurjchem-2106	116	17	and	and	CCONJ
eurjchem-2106	116	18	o3	o3	PROPN
eurjchem-2106	116	19	of	of	ADP
eurjchem-2106	116	20	2.818	2.818	NUM
eurjchem-2106	116	21	å	å	PROPN
eurjchem-2106	116	22	(	(	PUNCT
eurjchem-2106	116	23	angle	angle	NOUN
eurjchem-2106	116	24	of	of	ADP
eurjchem-2106	116	25	165.3	165.3	NUM
eurjchem-2106	116	26	°	°	NOUN
eurjchem-2106	116	27	n2	n2	PROPN
eurjchem-2106	116	28	-	-	PUNCT
eurjchem-2106	116	29	h2∙∙∙o3	h2∙∙∙o3	PROPN
eurjchem-2106	116	30	)	)	PUNCT
eurjchem-2106	116	31	in	in	ADP
eurjchem-2106	116	32	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	116	33	and	and	CCONJ
eurjchem-2106	116	34	2.865	2.865	NUM
eurjchem-2106	116	35	å	å	PROPN
eurjchem-2106	116	36	(	(	PUNCT
eurjchem-2106	116	37	angle	angle	NOUN
eurjchem-2106	116	38	of	of	ADP
eurjchem-2106	116	39	164.4	164.4	NUM
eurjchem-2106	116	40	°	°	NOUN
eurjchem-2106	116	41	n2	n2	PROPN
eurjchem-2106	116	42	-	-	PUNCT
eurjchem-2106	116	43	h2∙∙∙o3	h2∙∙∙o3	PROPN
eurjchem-2106	116	44	)	)	PUNCT
eurjchem-2106	116	45	in	in	ADP
eurjchem-2106	116	46	isadtc	isadtc	NOUN
eurjchem-2106	116	47	due	due	ADP
eurjchem-2106	116	48	the	the	DET
eurjchem-2106	116	49	structure	structure	NOUN
eurjchem-2106	116	50	similarity	similarity	NOUN
eurjchem-2106	116	51	.	.	PUNCT
eurjchem-2106	117	1	pereira	pereira	PROPN
eurjchem-2106	117	2	et	et	PROPN
eurjchem-2106	117	3	al	al	PROPN
eurjchem-2106	117	4	.	.	PUNCT
eurjchem-2106	117	5	/	/	SYM
eurjchem-2106	117	6	european	european	PROPN
eurjchem-2106	117	7	journal	journal	PROPN
eurjchem-2106	117	8	of	of	ADP
eurjchem-2106	117	9	chemistry	chemistry	NOUN
eurjchem-2106	117	10	12	12	NUM
eurjchem-2106	117	11	(	(	PUNCT
eurjchem-2106	117	12	3	3	NUM
eurjchem-2106	117	13	)	)	PUNCT
eurjchem-2106	117	14	(	(	PUNCT
eurjchem-2106	117	15	2021	2021	NUM
eurjchem-2106	117	16	)	)	PUNCT
eurjchem-2106	117	17	235	235	NUM
eurjchem-2106	117	18	-	-	SYM
eurjchem-2106	117	19	241	241	NUM
eurjchem-2106	117	20	239	239	NUM
eurjchem-2106	117	21	2021	2021	NUM
eurjchem-2106	117	22	–	–	PUNCT
eurjchem-2106	117	23	european	european	ADJ
eurjchem-2106	117	24	journal	journal	NOUN
eurjchem-2106	117	25	of	of	ADP
eurjchem-2106	117	26	chemistry	chemistry	NOUN
eurjchem-2106	117	27	–	–	PUNCT
eurjchem-2106	117	28	cc	cc	NOUN
eurjchem-2106	117	29	by	by	ADP
eurjchem-2106	117	30	nc	nc	PROPN
eurjchem-2106	117	31	–	–	PUNCT
eurjchem-2106	117	32	doi	doi	PROPN
eurjchem-2106	117	33	:	:	PUNCT
eurjchem-2106	117	34	10.5155	10.5155	NUM
eurjchem-2106	117	35	/	/	SYM
eurjchem-2106	117	36	eurjchem.12.3.235	eurjchem.12.3.235	VERB
eurjchem-2106	117	37	-	-	PUNCT
eurjchem-2106	117	38	241.2106	241.2106	NUM
eurjchem-2106	117	39	figure	figure	NOUN
eurjchem-2106	117	40	5	5	NUM
eurjchem-2106	117	41	.	.	PUNCT
eurjchem-2106	117	42	electrostatic	electrostatic	ADJ
eurjchem-2106	117	43	potential	potential	NOUN
eurjchem-2106	117	44	and	and	CCONJ
eurjchem-2106	117	45	views	view	NOUN
eurjchem-2106	117	46	of	of	ADP
eurjchem-2106	117	47	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	117	48	and	and	CCONJ
eurjchem-2106	117	49	isadtc	isadtc	NOUN
eurjchem-2106	117	50	.	.	PUNCT
eurjchem-2106	118	1	figure	figure	NOUN
eurjchem-2106	118	2	6	6	NUM
eurjchem-2106	118	3	.	.	PUNCT
eurjchem-2106	118	4	predicted	predict	VERB
eurjchem-2106	118	5	poses	pose	NOUN
eurjchem-2106	118	6	by	by	ADP
eurjchem-2106	118	7	the	the	DET
eurjchem-2106	118	8	docking	docking	NOUN
eurjchem-2106	118	9	technique	technique	NOUN
eurjchem-2106	118	10	of	of	ADP
eurjchem-2106	118	11	the	the	DET
eurjchem-2106	118	12	human	human	ADJ
eurjchem-2106	118	13	thioredoxin	thioredoxin	PROPN
eurjchem-2106	118	14	reductase	reductase	NOUN
eurjchem-2106	118	15	1	1	NUM
eurjchem-2106	118	16	(	(	PUNCT
eurjchem-2106	118	17	trxr	trxr	NOUN
eurjchem-2106	118	18	)	)	PUNCT
eurjchem-2106	118	19	homodimer	homodimer	NOUN
eurjchem-2106	118	20	(	(	PUNCT
eurjchem-2106	118	21	light	light	NOUN
eurjchem-2106	118	22	and	and	CCONJ
eurjchem-2106	118	23	dark	dark	ADJ
eurjchem-2106	118	24	orange	orange	ADJ
eurjchem-2106	118	25	)	)	PUNCT
eurjchem-2106	118	26	enzyme	enzyme	NOUN
eurjchem-2106	118	27	complexed	complexe	VERB
eurjchem-2106	118	28	with	with	ADP
eurjchem-2106	118	29	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	118	30	(	(	PUNCT
eurjchem-2106	118	31	cyan	cyan	ADJ
eurjchem-2106	118	32	)	)	PUNCT
eurjchem-2106	118	33	and	and	CCONJ
eurjchem-2106	118	34	isadtc	isadtc	NOUN
eurjchem-2106	118	35	(	(	PUNCT
eurjchem-2106	118	36	yellow	yellow	ADJ
eurjchem-2106	118	37	)	)	PUNCT
eurjchem-2106	118	38	are	be	AUX
eurjchem-2106	118	39	shown	show	VERB
eurjchem-2106	118	40	in	in	ADP
eurjchem-2106	118	41	the	the	DET
eurjchem-2106	118	42	same	same	ADJ
eurjchem-2106	118	43	enzyme	enzyme	NOUN
eurjchem-2106	118	44	structure	structure	NOUN
eurjchem-2106	118	45	for	for	ADP
eurjchem-2106	118	46	comparison	comparison	NOUN
eurjchem-2106	118	47	of	of	ADP
eurjchem-2106	118	48	the	the	DET
eurjchem-2106	118	49	resulted	resulted	ADJ
eurjchem-2106	118	50	conformations	conformation	NOUN
eurjchem-2106	118	51	.	.	PUNCT
eurjchem-2106	119	1	the	the	DET
eurjchem-2106	119	2	trxr	trxr	NOUN
eurjchem-2106	119	3	enzyme	enzyme	NOUN
eurjchem-2106	119	4	is	be	AUX
eurjchem-2106	119	5	shown	show	VERB
eurjchem-2106	119	6	in	in	ADP
eurjchem-2106	119	7	a	a	DET
eurjchem-2106	119	8	cartoon	cartoon	NOUN
eurjchem-2106	119	9	representation	representation	NOUN
eurjchem-2106	119	10	in	in	ADP
eurjchem-2106	119	11	a	a	PRON
eurjchem-2106	119	12	)	)	PUNCT
eurjchem-2106	119	13	and	and	CCONJ
eurjchem-2106	119	14	in	in	ADP
eurjchem-2106	119	15	a	a	DET
eurjchem-2106	119	16	surface	surface	NOUN
eurjchem-2106	119	17	representation	representation	NOUN
eurjchem-2106	119	18	in	in	ADP
eurjchem-2106	119	19	c	c	PROPN
eurjchem-2106	119	20	)	)	PUNCT
eurjchem-2106	119	21	,	,	PUNCT
eurjchem-2106	119	22	and	and	CCONJ
eurjchem-2106	119	23	the	the	DET
eurjchem-2106	119	24	compounds	compound	NOUN
eurjchem-2106	119	25	are	be	AUX
eurjchem-2106	119	26	presented	present	VERB
eurjchem-2106	119	27	in	in	ADP
eurjchem-2106	119	28	sticks	stick	NOUN
eurjchem-2106	119	29	.	.	PUNCT
eurjchem-2106	120	1	in	in	ADP
eurjchem-2106	120	2	addition	addition	NOUN
eurjchem-2106	120	3	,	,	PUNCT
eurjchem-2106	120	4	the	the	DET
eurjchem-2106	120	5	native	native	ADJ
eurjchem-2106	120	6	enzyme	enzyme	NOUN
eurjchem-2106	120	7	cofactors	cofactor	NOUN
eurjchem-2106	120	8	fad	fad	NOUN
eurjchem-2106	120	9	and	and	CCONJ
eurjchem-2106	120	10	nadp+	nadp+	NOUN
eurjchem-2106	120	11	are	be	AUX
eurjchem-2106	120	12	shown	show	VERB
eurjchem-2106	120	13	in	in	ADP
eurjchem-2106	120	14	green	green	ADJ
eurjchem-2106	120	15	sticks	stick	NOUN
eurjchem-2106	120	16	.	.	PUNCT
eurjchem-2106	121	1	the	the	DET
eurjchem-2106	121	2	enzyme	enzyme	NOUN
eurjchem-2106	121	3	binding	bind	VERB
eurjchem-2106	121	4	site	site	NOUN
eurjchem-2106	121	5	were	be	AUX
eurjchem-2106	121	6	zoomed	zoom	VERB
eurjchem-2106	121	7	in	in	ADP
eurjchem-2106	121	8	with	with	ADP
eurjchem-2106	121	9	the	the	DET
eurjchem-2106	121	10	docked	dock	VERB
eurjchem-2106	121	11	molecules	molecule	NOUN
eurjchem-2106	121	12	b	b	NOUN
eurjchem-2106	121	13	)	)	PUNCT
eurjchem-2106	121	14	isadtc	isadtc	NOUN
eurjchem-2106	121	15	and	and	CCONJ
eurjchem-2106	121	16	d	d	NOUN
eurjchem-2106	121	17	)	)	PUNCT
eurjchem-2106	121	18	no2isadtc	no2isadtc	PROPN
eurjchem-2106	121	19	,	,	PUNCT
eurjchem-2106	121	20	and	and	CCONJ
eurjchem-2106	121	21	the	the	DET
eurjchem-2106	121	22	enzyme	enzyme	NOUN
eurjchem-2106	121	23	cofactors	cofactor	NOUN
eurjchem-2106	121	24	were	be	AUX
eurjchem-2106	121	25	removed	remove	VERB
eurjchem-2106	121	26	for	for	ADP
eurjchem-2106	121	27	better	well	ADJ
eurjchem-2106	121	28	visualization	visualization	NOUN
eurjchem-2106	121	29	.	.	PUNCT
eurjchem-2106	122	1	side	side	NOUN
eurjchem-2106	122	2	chain	chain	NOUN
eurjchem-2106	122	3	residues	residue	NOUN
eurjchem-2106	122	4	of	of	ADP
eurjchem-2106	122	5	the	the	DET
eurjchem-2106	122	6	enzyme	enzyme	NOUN
eurjchem-2106	122	7	mediating	mediate	VERB
eurjchem-2106	122	8	hydrophobic	hydrophobic	NOUN
eurjchem-2106	122	9	interactions	interaction	NOUN
eurjchem-2106	122	10	with	with	ADP
eurjchem-2106	122	11	isadtc	isadtc	NOUN
eurjchem-2106	122	12	in	in	ADP
eurjchem-2106	122	13	b	b	NOUN
eurjchem-2106	122	14	)	)	PUNCT
eurjchem-2106	122	15	and	and	CCONJ
eurjchem-2106	122	16	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	122	17	in	in	ADP
eurjchem-2106	122	18	d	d	NOUN
eurjchem-2106	122	19	)	)	PUNCT
eurjchem-2106	122	20	are	be	AUX
eurjchem-2106	122	21	shown	show	VERB
eurjchem-2106	122	22	in	in	ADP
eurjchem-2106	122	23	orange	orange	ADJ
eurjchem-2106	122	24	lines	line	NOUN
eurjchem-2106	122	25	.	.	PUNCT
eurjchem-2106	123	1	enzyme	enzyme	NOUN
eurjchem-2106	123	2	residues	residue	NOUN
eurjchem-2106	123	3	coordinating	coordinate	VERB
eurjchem-2106	123	4	hydrogen	hydrogen	NOUN
eurjchem-2106	123	5	bonds	bond	NOUN
eurjchem-2106	123	6	with	with	ADP
eurjchem-2106	123	7	the	the	DET
eurjchem-2106	123	8	compounds	compound	NOUN
eurjchem-2106	123	9	,	,	PUNCT
eurjchem-2106	123	10	gly499	gly499	VERB
eurjchem-2106	123	11	in	in	ADP
eurjchem-2106	123	12	b	b	NOUN
eurjchem-2106	123	13	)	)	PUNCT
eurjchem-2106	123	14	and	and	CCONJ
eurjchem-2106	123	15	ser111	ser111	PROPN
eurjchem-2106	123	16	in	in	ADP
eurjchem-2106	123	17	d	d	PROPN
eurjchem-2106	123	18	)	)	PUNCT
eurjchem-2106	123	19	,	,	PUNCT
eurjchem-2106	123	20	are	be	AUX
eurjchem-2106	123	21	displayed	display	VERB
eurjchem-2106	123	22	in	in	ADP
eurjchem-2106	123	23	cyan	cyan	ADJ
eurjchem-2106	123	24	thin	thin	ADJ
eurjchem-2106	123	25	sticks	stick	NOUN
eurjchem-2106	123	26	.	.	PUNCT
eurjchem-2106	124	1	both	both	DET
eurjchem-2106	124	2	structures	structure	NOUN
eurjchem-2106	124	3	present	present	VERB
eurjchem-2106	124	4	an	an	DET
eurjchem-2106	124	5	angle	angle	NOUN
eurjchem-2106	124	6	of	of	ADP
eurjchem-2106	124	7	approximately	approximately	ADV
eurjchem-2106	124	8	116	116	NUM
eurjchem-2106	124	9	°	°	NUM
eurjchem-2106	124	10	and	and	CCONJ
eurjchem-2106	124	11	108	108	NUM
eurjchem-2106	124	12	°	°	NOUN
eurjchem-2106	124	13	between	between	ADP
eurjchem-2106	124	14	the	the	DET
eurjchem-2106	124	15	phenyl	phenyl	NOUN
eurjchem-2106	124	16	ring	ring	NOUN
eurjchem-2106	124	17	and	and	CCONJ
eurjchem-2106	124	18	s2	s2	PROPN
eurjchem-2106	124	19	(	(	PUNCT
eurjchem-2106	124	20	figure	figure	NOUN
eurjchem-2106	124	21	5	5	NUM
eurjchem-2106	124	22	)	)	PUNCT
eurjchem-2106	124	23	due	due	ADJ
eurjchem-2106	124	24	the	the	DET
eurjchem-2106	124	25	sp3	sp3	ADJ
eurjchem-2106	124	26	carbon	carbon	NOUN
eurjchem-2106	124	27	c10	c10	PROPN
eurjchem-2106	124	28	helped	help	VERB
eurjchem-2106	124	29	by	by	ADP
eurjchem-2106	124	30	the	the	DET
eurjchem-2106	124	31	electron	electron	NOUN
eurjchem-2106	124	32	repulsion	repulsion	NOUN
eurjchem-2106	124	33	between	between	ADP
eurjchem-2106	124	34	these	these	DET
eurjchem-2106	124	35	planes	plane	NOUN
eurjchem-2106	124	36	.	.	PUNCT
eurjchem-2106	125	1	a	a	DET
eurjchem-2106	125	2	coordination	coordination	NOUN
eurjchem-2106	125	3	site	site	NOUN
eurjchem-2106	125	4	between	between	ADP
eurjchem-2106	125	5	o3	o3	PROPN
eurjchem-2106	125	6	and	and	CCONJ
eurjchem-2106	125	7	s1	s1	PROPN
eurjchem-2106	125	8	have	have	VERB
eurjchem-2106	125	9	4.657	4.657	NUM
eurjchem-2106	125	10	and	and	CCONJ
eurjchem-2106	125	11	4.673	4.673	NUM
eurjchem-2106	125	12	å	å	NOUN
eurjchem-2106	125	13	of	of	ADP
eurjchem-2106	125	14	distance	distance	NOUN
eurjchem-2106	125	15	in	in	ADP
eurjchem-2106	125	16	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	125	17	and	and	CCONJ
eurjchem-2106	125	18	isadtc	isadtc	VERB
eurjchem-2106	125	19	,	,	PUNCT
eurjchem-2106	125	20	respectively	respectively	ADV
eurjchem-2106	125	21	,	,	PUNCT
eurjchem-2106	125	22	being	be	AUX
eurjchem-2106	125	23	the	the	DET
eurjchem-2106	125	24	longest	long	ADJ
eurjchem-2106	125	25	comparing	comparing	NOUN
eurjchem-2106	125	26	with	with	ADP
eurjchem-2106	125	27	other	other	ADJ
eurjchem-2106	125	28	possible	possible	ADJ
eurjchem-2106	125	29	sites	site	NOUN
eurjchem-2106	125	30	in	in	ADP
eurjchem-2106	125	31	the	the	DET
eurjchem-2106	125	32	same	same	ADJ
eurjchem-2106	125	33	molecules	molecule	NOUN
eurjchem-2106	125	34	,	,	PUNCT
eurjchem-2106	125	35	so	so	SCONJ
eurjchem-2106	125	36	the	the	DET
eurjchem-2106	125	37	probability	probability	NOUN
eurjchem-2106	125	38	of	of	ADP
eurjchem-2106	125	39	a	a	DET
eurjchem-2106	125	40	metal	metal	NOUN
eurjchem-2106	125	41	complexation	complexation	NOUN
eurjchem-2106	125	42	at	at	ADP
eurjchem-2106	125	43	this	this	DET
eurjchem-2106	125	44	site	site	NOUN
eurjchem-2106	125	45	is	be	AUX
eurjchem-2106	125	46	greater	great	ADJ
eurjchem-2106	125	47	due	due	ADJ
eurjchem-2106	125	48	to	to	ADP
eurjchem-2106	125	49	the	the	DET
eurjchem-2106	125	50	space	space	NOUN
eurjchem-2106	125	51	accommodation	accommodation	NOUN
eurjchem-2106	125	52	and	and	CCONJ
eurjchem-2106	125	53	electron	electron	NOUN
eurjchem-2106	125	54	density	density	NOUN
eurjchem-2106	125	55	as	as	SCONJ
eurjchem-2106	125	56	also	also	ADV
eurjchem-2106	125	57	demonstrated	demonstrate	VERB
eurjchem-2106	125	58	in	in	ADP
eurjchem-2106	125	59	figure	figure	NOUN
eurjchem-2106	125	60	5	5	NUM
eurjchem-2106	125	61	.	.	PUNCT
eurjchem-2106	126	1	it	it	PRON
eurjchem-2106	126	2	also	also	ADV
eurjchem-2106	126	3	can	can	AUX
eurjchem-2106	126	4	be	be	AUX
eurjchem-2106	126	5	seen	see	VERB
eurjchem-2106	126	6	that	that	SCONJ
eurjchem-2106	126	7	the	the	DET
eurjchem-2106	126	8	no2	no2	PROPN
eurjchem-2106	126	9	group	group	NOUN
eurjchem-2106	126	10	induces	induce	VERB
eurjchem-2106	126	11	a	a	DET
eurjchem-2106	126	12	distortion	distortion	NOUN
eurjchem-2106	126	13	on	on	ADP
eurjchem-2106	126	14	the	the	DET
eurjchem-2106	126	15	molecule	molecule	NOUN
eurjchem-2106	126	16	when	when	SCONJ
eurjchem-2106	126	17	compared	compare	VERB
eurjchem-2106	126	18	with	with	ADP
eurjchem-2106	126	19	isadtc	isadtc	NOUN
eurjchem-2106	126	20	,	,	PUNCT
eurjchem-2106	126	21	causing	cause	VERB
eurjchem-2106	126	22	a	a	DET
eurjchem-2106	126	23	rotation	rotation	NOUN
eurjchem-2106	126	24	of	of	ADP
eurjchem-2106	126	25	approximately	approximately	ADV
eurjchem-2106	126	26	106	106	NUM
eurjchem-2106	126	27	°	°	NOUN
eurjchem-2106	126	28	on	on	ADP
eurjchem-2106	126	29	the	the	DET
eurjchem-2106	126	30	plane	plane	NOUN
eurjchem-2106	126	31	formed	form	VERB
eurjchem-2106	126	32	by	by	ADP
eurjchem-2106	126	33	the	the	DET
eurjchem-2106	126	34	isatin	isatin	PROPN
eurjchem-2106	126	35	ring	ring	NOUN
eurjchem-2106	126	36	.	.	PUNCT
eurjchem-2106	127	1	3.3	3.3	NUM
eurjchem-2106	127	2	.	.	PUNCT
eurjchem-2106	128	1	docking	dock	VERB
eurjchem-2106	128	2	analysis	analysis	NOUN
eurjchem-2106	128	3	an	an	PRON
eurjchem-2106	128	4	in	in	ADP
eurjchem-2106	128	5	silico	silico	NOUN
eurjchem-2106	128	6	analysis	analysis	NOUN
eurjchem-2106	128	7	was	be	AUX
eurjchem-2106	128	8	performed	perform	VERB
eurjchem-2106	128	9	to	to	PART
eurjchem-2106	128	10	better	well	ADV
eurjchem-2106	128	11	understand	understand	VERB
eurjchem-2106	128	12	the	the	DET
eurjchem-2106	128	13	compound	compound	NOUN
eurjchem-2106	128	14	receptor	receptor	NOUN
eurjchem-2106	128	15	binding	bind	VERB
eurjchem-2106	128	16	mode	mode	NOUN
eurjchem-2106	128	17	with	with	ADP
eurjchem-2106	128	18	the	the	DET
eurjchem-2106	128	19	human	human	ADJ
eurjchem-2106	128	20	thioredoxin	thioredoxin	PROPN
eurjchem-2106	128	21	reductase	reductase	NOUN
eurjchem-2106	128	22	1	1	NUM
eurjchem-2106	128	23	(	(	PUNCT
eurjchem-2106	128	24	trxr	trxr	NOUN
eurjchem-2106	128	25	)	)	PUNCT
eurjchem-2106	128	26	homodimer	homodimer	NOUN
eurjchem-2106	128	27	selected	select	VERB
eurjchem-2106	128	28	as	as	ADP
eurjchem-2106	128	29	the	the	DET
eurjchem-2106	128	30	target	target	NOUN
eurjchem-2106	128	31	enzyme	enzyme	NOUN
eurjchem-2106	128	32	.	.	PUNCT
eurjchem-2106	129	1	the	the	DET
eurjchem-2106	129	2	molecular	molecular	ADJ
eurjchem-2106	129	3	docking	docking	NOUN
eurjchem-2106	129	4	technique	technique	NOUN
eurjchem-2106	129	5	was	be	AUX
eurjchem-2106	129	6	used	use	VERB
eurjchem-2106	129	7	to	to	PART
eurjchem-2106	129	8	obtain	obtain	VERB
eurjchem-2106	129	9	the	the	DET
eurjchem-2106	129	10	geometry	geometry	NOUN
eurjchem-2106	129	11	of	of	ADP
eurjchem-2106	129	12	trxr	trxr	NOUN
eurjchem-2106	129	13	complexed	complexe	VERB
eurjchem-2106	129	14	with	with	ADP
eurjchem-2106	129	15	the	the	DET
eurjchem-2106	129	16	two	two	NUM
eurjchem-2106	129	17	compounds	compound	NOUN
eurjchem-2106	129	18	of	of	ADP
eurjchem-2106	129	19	this	this	DET
eurjchem-2106	129	20	study	study	NOUN
eurjchem-2106	129	21	,	,	PUNCT
eurjchem-2106	129	22	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	129	23	and	and	CCONJ
eurjchem-2106	129	24	isadtc	isadtc	NOUN
eurjchem-2106	129	25	.	.	PUNCT
eurjchem-2106	130	1	the	the	DET
eurjchem-2106	130	2	docked	dock	VERB
eurjchem-2106	130	3	poses	pose	NOUN
eurjchem-2106	130	4	are	be	AUX
eurjchem-2106	130	5	presented	present	VERB
eurjchem-2106	130	6	in	in	ADP
eurjchem-2106	130	7	figure	figure	NOUN
eurjchem-2106	130	8	6	6	NUM
eurjchem-2106	130	9	,	,	PUNCT
eurjchem-2106	130	10	in	in	ADP
eurjchem-2106	130	11	which	which	PRON
eurjchem-2106	130	12	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	130	13	and	and	CCONJ
eurjchem-2106	130	14	isadtc	isadtc	NOUN
eurjchem-2106	130	15	are	be	AUX
eurjchem-2106	130	16	successfully	successfully	ADV
eurjchem-2106	130	17	bound	bind	VERB
eurjchem-2106	130	18	at	at	ADP
eurjchem-2106	130	19	the	the	DET
eurjchem-2106	130	20	active	active	ADJ
eurjchem-2106	130	21	redox	redox	ADJ
eurjchem-2106	130	22	binding	bind	VERB
eurjchem-2106	130	23	site	site	NOUN
eurjchem-2106	130	24	of	of	ADP
eurjchem-2106	130	25	trxr	trxr	NOUN
eurjchem-2106	130	26	.	.	PUNCT
eurjchem-2106	131	1	it	it	PRON
eurjchem-2106	131	2	is	be	AUX
eurjchem-2106	131	3	known	know	VERB
eurjchem-2106	131	4	that	that	SCONJ
eurjchem-2106	131	5	trxr	trxr	NOUN
eurjchem-2106	131	6	inhibitors	inhibitor	NOUN
eurjchem-2106	131	7	might	might	AUX
eurjchem-2106	131	8	act	act	VERB
eurjchem-2106	131	9	by	by	ADP
eurjchem-2106	131	10	coordinating	coordinate	VERB
eurjchem-2106	131	11	to	to	ADP
eurjchem-2106	131	12	cys	cys	PROPN
eurjchem-2106	131	13	and	and	CCONJ
eurjchem-2106	131	14	sec	sec	PROPN
eurjchem-2106	131	15	residues	residue	NOUN
eurjchem-2106	131	16	at	at	ADP
eurjchem-2106	131	17	the	the	DET
eurjchem-2106	131	18	c	c	NOUN
eurjchem-2106	131	19	-	-	PUNCT
eurjchem-2106	131	20	terminal	terminal	ADJ
eurjchem-2106	131	21	active	active	ADJ
eurjchem-2106	131	22	site	site	NOUN
eurjchem-2106	131	23	that	that	PRON
eurjchem-2106	131	24	is	be	AUX
eurjchem-2106	131	25	essential	essential	ADJ
eurjchem-2106	131	26	for	for	ADP
eurjchem-2106	131	27	catalysis	catalysis	NOUN
eurjchem-2106	131	28	[	[	X
eurjchem-2106	131	29	20,30,31	20,30,31	NUM
eurjchem-2106	131	30	]	]	PUNCT
eurjchem-2106	131	31	.	.	PUNCT
eurjchem-2106	132	1	isadtc	isadtc	PROPN
eurjchem-2106	132	2	resulted	result	VERB
eurjchem-2106	132	3	in	in	ADP
eurjchem-2106	132	4	a	a	DET
eurjchem-2106	132	5	more	more	ADV
eurjchem-2106	132	6	buried	bury	VERB
eurjchem-2106	132	7	pose	pose	NOUN
eurjchem-2106	132	8	than	than	ADP
eurjchem-2106	132	9	240	240	NUM
eurjchem-2106	132	10	pereira	pereira	PROPN
eurjchem-2106	132	11	et	et	PROPN
eurjchem-2106	132	12	al	al	PROPN
eurjchem-2106	132	13	.	.	PUNCT
eurjchem-2106	132	14	/	/	SYM
eurjchem-2106	132	15	european	european	PROPN
eurjchem-2106	132	16	journal	journal	PROPN
eurjchem-2106	132	17	of	of	ADP
eurjchem-2106	132	18	chemistry	chemistry	NOUN
eurjchem-2106	132	19	12	12	NUM
eurjchem-2106	132	20	(	(	PUNCT
eurjchem-2106	132	21	3	3	NUM
eurjchem-2106	132	22	)	)	PUNCT
eurjchem-2106	132	23	(	(	PUNCT
eurjchem-2106	132	24	2021	2021	NUM
eurjchem-2106	132	25	)	)	PUNCT
eurjchem-2106	132	26	235	235	NUM
eurjchem-2106	132	27	-	-	SYM
eurjchem-2106	132	28	241	241	NUM
eurjchem-2106	132	29	2021	2021	NUM
eurjchem-2106	132	30	–	–	PUNCT
eurjchem-2106	132	31	european	european	ADJ
eurjchem-2106	132	32	journal	journal	NOUN
eurjchem-2106	132	33	of	of	ADP
eurjchem-2106	132	34	chemistry	chemistry	NOUN
eurjchem-2106	132	35	–	–	PUNCT
eurjchem-2106	132	36	cc	cc	NOUN
eurjchem-2106	132	37	by	by	ADP
eurjchem-2106	132	38	nc	nc	PROPN
eurjchem-2106	132	39	–	–	PUNCT
eurjchem-2106	132	40	doi	doi	PROPN
eurjchem-2106	132	41	:	:	PUNCT
eurjchem-2106	132	42	10.5155	10.5155	NUM
eurjchem-2106	132	43	/	/	SYM
eurjchem-2106	132	44	eurjchem.12.3.235	eurjchem.12.3.235	VERB
eurjchem-2106	132	45	-	-	PUNCT
eurjchem-2106	132	46	241.2106	241.2106	NUM
eurjchem-2106	132	47	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	132	48	that	that	PRON
eurjchem-2106	132	49	was	be	AUX
eurjchem-2106	132	50	predicted	predict	VERB
eurjchem-2106	132	51	to	to	PART
eurjchem-2106	132	52	be	be	AUX
eurjchem-2106	132	53	located	locate	VERB
eurjchem-2106	132	54	on	on	ADP
eurjchem-2106	132	55	the	the	DET
eurjchem-2106	132	56	enzyme	enzyme	NOUN
eurjchem-2106	132	57	binding	bind	VERB
eurjchem-2106	132	58	site	site	NOUN
eurjchem-2106	132	59	surface	surface	NOUN
eurjchem-2106	132	60	(	(	PUNCT
eurjchem-2106	132	61	figure	figure	NOUN
eurjchem-2106	132	62	6c	6c	PROPN
eurjchem-2106	132	63	)	)	PUNCT
eurjchem-2106	132	64	.	.	PUNCT
eurjchem-2106	133	1	figure	figure	VERB
eurjchem-2106	133	2	6	6	NUM
eurjchem-2106	133	3	shows	show	VERB
eurjchem-2106	133	4	that	that	SCONJ
eurjchem-2106	133	5	the	the	DET
eurjchem-2106	133	6	enzyme	enzyme	NOUN
eurjchem-2106	133	7	compound	compound	NOUN
eurjchem-2106	133	8	geometry	geometry	NOUN
eurjchem-2106	133	9	is	be	AUX
eurjchem-2106	133	10	stabilized	stabilize	VERB
eurjchem-2106	133	11	by	by	ADP
eurjchem-2106	133	12	hydrophobic	hydrophobic	NOUN
eurjchem-2106	133	13	interactions	interaction	NOUN
eurjchem-2106	133	14	mediated	mediate	VERB
eurjchem-2106	133	15	by	by	ADP
eurjchem-2106	133	16	residues	residue	NOUN
eurjchem-2106	133	17	located	locate	VERB
eurjchem-2106	133	18	in	in	ADP
eurjchem-2106	133	19	the	the	DET
eurjchem-2106	133	20	flexible	flexible	ADJ
eurjchem-2106	133	21	c	c	NOUN
eurjchem-2106	133	22	-	-	PUNCT
eurjchem-2106	133	23	terminal	terminal	ADJ
eurjchem-2106	133	24	part	part	NOUN
eurjchem-2106	133	25	of	of	ADP
eurjchem-2106	133	26	one	one	NUM
eurjchem-2106	133	27	subunit	subunit	NOUN
eurjchem-2106	133	28	(	(	PUNCT
eurjchem-2106	133	29	light	light	ADJ
eurjchem-2106	133	30	orange	orange	PROPN
eurjchem-2106	133	31	cartoon	cartoon	PROPN
eurjchem-2106	133	32	)	)	PUNCT
eurjchem-2106	133	33	in	in	ADP
eurjchem-2106	133	34	contact	contact	NOUN
eurjchem-2106	133	35	with	with	ADP
eurjchem-2106	133	36	the	the	DET
eurjchem-2106	133	37	other	other	ADJ
eurjchem-2106	133	38	rigid	rigid	ADJ
eurjchem-2106	133	39	subunit	subunit	NOUN
eurjchem-2106	133	40	helix	helix	NOUN
eurjchem-2106	133	41	(	(	PUNCT
eurjchem-2106	133	42	dark	dark	PROPN
eurjchem-2106	133	43	orange	orange	PROPN
eurjchem-2106	133	44	cartoon	cartoon	PROPN
eurjchem-2106	133	45	)	)	PUNCT
eurjchem-2106	133	46	.	.	PUNCT
eurjchem-2106	134	1	also	also	ADV
eurjchem-2106	134	2	,	,	PUNCT
eurjchem-2106	134	3	one	one	NUM
eurjchem-2106	134	4	residue	residue	NOUN
eurjchem-2106	134	5	coordinates	coordinate	VERB
eurjchem-2106	134	6	the	the	DET
eurjchem-2106	134	7	hydrogen	hydrogen	NOUN
eurjchem-2106	134	8	bond	bond	NOUN
eurjchem-2106	134	9	interaction	interaction	NOUN
eurjchem-2106	134	10	with	with	ADP
eurjchem-2106	134	11	each	each	DET
eurjchem-2106	134	12	compound	compound	NOUN
eurjchem-2106	134	13	:	:	PUNCT
eurjchem-2106	134	14	g499	g499	PROPN
eurjchem-2106	134	15	at	at	ADP
eurjchem-2106	134	16	the	the	DET
eurjchem-2106	134	17	cterminal	cterminal	ADJ
eurjchem-2106	134	18	arm	arm	NOUN
eurjchem-2106	134	19	with	with	ADP
eurjchem-2106	134	20	isadtc	isadtc	NOUN
eurjchem-2106	134	21	(	(	PUNCT
eurjchem-2106	134	22	figure	figure	NOUN
eurjchem-2106	134	23	6b	6b	NOUN
eurjchem-2106	134	24	)	)	PUNCT
eurjchem-2106	134	25	and	and	CCONJ
eurjchem-2106	134	26	s111	s111	PROPN
eurjchem-2106	134	27	at	at	ADP
eurjchem-2106	134	28	the	the	DET
eurjchem-2106	134	29	helix	helix	ADJ
eurjchem-2106	134	30	content	content	NOUN
eurjchem-2106	134	31	with	with	ADP
eurjchem-2106	134	32	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	134	33	(	(	PUNCT
eurjchem-2106	134	34	figure	figure	NOUN
eurjchem-2106	134	35	6d	6d	NUM
eurjchem-2106	134	36	)	)	PUNCT
eurjchem-2106	134	37	.	.	PUNCT
eurjchem-2106	135	1	the	the	DET
eurjchem-2106	135	2	binding	bind	VERB
eurjchem-2106	135	3	free	free	ADJ
eurjchem-2106	135	4	energy	energy	NOUN
eurjchem-2106	135	5	(	(	PUNCT
eurjchem-2106	135	6	∆g	∆g	PROPN
eurjchem-2106	135	7	)	)	PUNCT
eurjchem-2106	135	8	for	for	ADP
eurjchem-2106	135	9	the	the	DET
eurjchem-2106	135	10	two	two	NUM
eurjchem-2106	135	11	studied	study	VERB
eurjchem-2106	135	12	compounds	compound	NOUN
eurjchem-2106	135	13	and	and	CCONJ
eurjchem-2106	135	14	the	the	DET
eurjchem-2106	135	15	enzyme	enzyme	NOUN
eurjchem-2106	135	16	was	be	AUX
eurjchem-2106	135	17	estimated	estimate	VERB
eurjchem-2106	135	18	.	.	PUNCT
eurjchem-2106	136	1	∆g	∆g	PROPN
eurjchem-2106	136	2	values	value	NOUN
eurjchem-2106	136	3	of	of	ADP
eurjchem-2106	136	4	-23.2	-23.2	X
eurjchem-2106	136	5	and	and	CCONJ
eurjchem-2106	136	6	-24.1	-24.1	ADJ
eurjchem-2106	136	7	kcal	kcal	NOUN
eurjchem-2106	136	8	/	/	SYM
eurjchem-2106	136	9	mol	mol	PROPN
eurjchem-2106	136	10	were	be	AUX
eurjchem-2106	136	11	obtained	obtain	VERB
eurjchem-2106	136	12	for	for	ADP
eurjchem-2106	136	13	isadtc	isadtc	NOUN
eurjchem-2106	136	14	and	and	CCONJ
eurjchem-2106	136	15	no2isadtc	no2isadtc	CCONJ
eurjchem-2106	136	16	,	,	PUNCT
eurjchem-2106	136	17	respectively	respectively	ADV
eurjchem-2106	136	18	,	,	PUNCT
eurjchem-2106	136	19	estimated	estimate	VERB
eurjchem-2106	136	20	by	by	ADP
eurjchem-2106	136	21	the	the	DET
eurjchem-2106	136	22	binding	bind	VERB
eurjchem-2106	136	23	energy	energy	NOUN
eurjchem-2106	136	24	function	function	NOUN
eurjchem-2106	136	25	of	of	ADP
eurjchem-2106	136	26	chemscore	chemscore	NOUN
eurjchem-2106	136	27	.	.	PUNCT
eurjchem-2106	137	1	similar	similar	ADJ
eurjchem-2106	137	2	values	value	NOUN
eurjchem-2106	137	3	for	for	ADP
eurjchem-2106	137	4	binding	bind	VERB
eurjchem-2106	137	5	∆g	∆g	PROPN
eurjchem-2106	137	6	were	be	AUX
eurjchem-2106	137	7	verified	verify	VERB
eurjchem-2106	137	8	in	in	ADP
eurjchem-2106	137	9	molecular	molecular	ADJ
eurjchem-2106	137	10	docking	docking	NOUN
eurjchem-2106	137	11	simulations	simulation	NOUN
eurjchem-2106	137	12	of	of	ADP
eurjchem-2106	137	13	natural	natural	ADJ
eurjchem-2106	137	14	and	and	CCONJ
eurjchem-2106	137	15	semisynthetic	semisynthetic	ADJ
eurjchem-2106	137	16	compounds	compound	NOUN
eurjchem-2106	137	17	used	use	VERB
eurjchem-2106	137	18	in	in	ADP
eurjchem-2106	137	19	leishmanicidal	leishmanicidal	ADJ
eurjchem-2106	137	20	activity	activity	NOUN
eurjchem-2106	137	21	studies	study	NOUN
eurjchem-2106	137	22	[	[	X
eurjchem-2106	137	23	25	25	NUM
eurjchem-2106	137	24	]	]	PUNCT
eurjchem-2106	137	25	.	.	PUNCT
eurjchem-2106	138	1	these	these	DET
eurjchem-2106	138	2	analyses	analysis	NOUN
eurjchem-2106	138	3	in	in	ADP
eurjchem-2106	138	4	the	the	DET
eurjchem-2106	138	5	molecular	molecular	ADJ
eurjchem-2106	138	6	level	level	NOUN
eurjchem-2106	138	7	could	could	AUX
eurjchem-2106	138	8	bring	bring	VERB
eurjchem-2106	138	9	some	some	DET
eurjchem-2106	138	10	insights	insight	NOUN
eurjchem-2106	138	11	to	to	ADP
eurjchem-2106	138	12	future	future	ADJ
eurjchem-2106	138	13	structure	structure	NOUN
eurjchem-2106	138	14	-	-	PUNCT
eurjchem-2106	138	15	based	base	VERB
eurjchem-2106	138	16	inhibitor	inhibitor	NOUN
eurjchem-2106	138	17	development	development	NOUN
eurjchem-2106	138	18	of	of	ADP
eurjchem-2106	138	19	antitumor	antitumor	PROPN
eurjchem-2106	138	20	drugs	drug	NOUN
eurjchem-2106	138	21	.	.	PUNCT
eurjchem-2106	139	1	4	4	X
eurjchem-2106	139	2	.	.	X
eurjchem-2106	139	3	conclusion	conclusion	NOUN
eurjchem-2106	139	4	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	139	5	was	be	AUX
eurjchem-2106	139	6	successfully	successfully	ADV
eurjchem-2106	139	7	synthesized	synthesize	VERB
eurjchem-2106	139	8	with	with	ADP
eurjchem-2106	139	9	high	high	ADJ
eurjchem-2106	139	10	yield	yield	NOUN
eurjchem-2106	139	11	and	and	CCONJ
eurjchem-2106	139	12	had	have	VERB
eurjchem-2106	139	13	its	its	PRON
eurjchem-2106	139	14	structure	structure	NOUN
eurjchem-2106	139	15	confirmed	confirm	VERB
eurjchem-2106	139	16	by	by	ADP
eurjchem-2106	139	17	ir	ir	PROPN
eurjchem-2106	139	18	,	,	PUNCT
eurjchem-2106	139	19	nmr	nmr	NOUN
eurjchem-2106	139	20	and	and	CCONJ
eurjchem-2106	139	21	single	single	ADJ
eurjchem-2106	139	22	crystal	crystal	NOUN
eurjchem-2106	139	23	xrd	xrd	NOUN
eurjchem-2106	139	24	analysis	analysis	NOUN
eurjchem-2106	139	25	.	.	PUNCT
eurjchem-2106	140	1	quantum	quantum	ADJ
eurjchem-2106	140	2	calculations	calculation	NOUN
eurjchem-2106	140	3	demonstrated	demonstrate	VERB
eurjchem-2106	140	4	that	that	SCONJ
eurjchem-2106	140	5	although	although	SCONJ
eurjchem-2106	140	6	no2isadtc	no2isadtc	PRON
eurjchem-2106	140	7	and	and	CCONJ
eurjchem-2106	140	8	isadtc	isadtc	NOUN
eurjchem-2106	140	9	have	have	VERB
eurjchem-2106	140	10	similar	similar	ADJ
eurjchem-2106	140	11	structures	structure	NOUN
eurjchem-2106	140	12	,	,	PUNCT
eurjchem-2106	140	13	the	the	DET
eurjchem-2106	140	14	first	first	ADJ
eurjchem-2106	140	15	presents	present	VERB
eurjchem-2106	140	16	an	an	DET
eurjchem-2106	140	17	electron	electron	NOUN
eurjchem-2106	140	18	density	density	NOUN
eurjchem-2106	140	19	at	at	ADP
eurjchem-2106	140	20	no2	no2	PROPN
eurjchem-2106	140	21	group	group	NOUN
eurjchem-2106	140	22	comparable	comparable	ADJ
eurjchem-2106	140	23	with	with	ADP
eurjchem-2106	140	24	the	the	DET
eurjchem-2106	140	25	o	o	NOUN
eurjchem-2106	140	26	-	-	PUNCT
eurjchem-2106	140	27	n	n	CCONJ
eurjchem-2106	140	28	-	-	PUNCT
eurjchem-2106	140	29	s	s	NOUN
eurjchem-2106	140	30	region	region	NOUN
eurjchem-2106	140	31	,	,	PUNCT
eurjchem-2106	140	32	which	which	PRON
eurjchem-2106	140	33	is	be	AUX
eurjchem-2106	140	34	responsible	responsible	ADJ
eurjchem-2106	140	35	for	for	ADP
eurjchem-2106	140	36	the	the	DET
eurjchem-2106	140	37	torsion	torsion	NOUN
eurjchem-2106	140	38	occurred	occur	VERB
eurjchem-2106	140	39	in	in	ADP
eurjchem-2106	140	40	the	the	DET
eurjchem-2106	140	41	plane	plane	NOUN
eurjchem-2106	140	42	formed	form	VERB
eurjchem-2106	140	43	by	by	ADP
eurjchem-2106	140	44	the	the	DET
eurjchem-2106	140	45	isatin	isatin	PROPN
eurjchem-2106	140	46	ring	ring	PROPN
eurjchem-2106	140	47	.	.	PUNCT
eurjchem-2106	141	1	the	the	DET
eurjchem-2106	141	2	influence	influence	NOUN
eurjchem-2106	141	3	of	of	ADP
eurjchem-2106	141	4	the	the	DET
eurjchem-2106	141	5	electron	electron	NOUN
eurjchem-2106	141	6	withdrawing	withdraw	VERB
eurjchem-2106	141	7	no2	no2	PROPN
eurjchem-2106	141	8	group	group	NOUN
eurjchem-2106	141	9	was	be	AUX
eurjchem-2106	141	10	also	also	ADV
eurjchem-2106	141	11	verified	verify	VERB
eurjchem-2106	141	12	by	by	ADP
eurjchem-2106	141	13	docking	dock	VERB
eurjchem-2106	141	14	studies	study	NOUN
eurjchem-2106	141	15	since	since	SCONJ
eurjchem-2106	141	16	both	both	PRON
eurjchem-2106	141	17	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	141	18	and	and	CCONJ
eurjchem-2106	141	19	isadtc	isadtc	NOUN
eurjchem-2106	141	20	can	can	AUX
eurjchem-2106	141	21	attach	attach	VERB
eurjchem-2106	141	22	to	to	ADP
eurjchem-2106	141	23	the	the	DET
eurjchem-2106	141	24	trxr	trxr	NOUN
eurjchem-2106	141	25	enzyme	enzyme	NOUN
eurjchem-2106	141	26	redox	redox	NOUN
eurjchem-2106	141	27	site	site	NOUN
eurjchem-2106	141	28	,	,	PUNCT
eurjchem-2106	141	29	but	but	CCONJ
eurjchem-2106	141	30	isadtc	isadtc	NOUN
eurjchem-2106	141	31	presents	present	VERB
eurjchem-2106	141	32	a	a	DET
eurjchem-2106	141	33	deeper	deep	ADJ
eurjchem-2106	141	34	bind	bind	NOUN
eurjchem-2106	141	35	on	on	ADP
eurjchem-2106	141	36	the	the	DET
eurjchem-2106	141	37	enzyme	enzyme	NOUN
eurjchem-2106	141	38	than	than	ADP
eurjchem-2106	141	39	no2isadtc	no2isadtc	PUNCT
eurjchem-2106	141	40	since	since	SCONJ
eurjchem-2106	141	41	the	the	DET
eurjchem-2106	141	42	presence	presence	NOUN
eurjchem-2106	141	43	of	of	ADP
eurjchem-2106	141	44	the	the	DET
eurjchem-2106	141	45	no2	no2	NOUN
eurjchem-2106	141	46	group	group	NOUN
eurjchem-2106	141	47	leads	lead	VERB
eurjchem-2106	141	48	to	to	ADP
eurjchem-2106	141	49	an	an	DET
eurjchem-2106	141	50	interaction	interaction	NOUN
eurjchem-2106	141	51	with	with	ADP
eurjchem-2106	141	52	s111	s111	PROPN
eurjchem-2106	141	53	at	at	ADP
eurjchem-2106	141	54	the	the	DET
eurjchem-2106	141	55	helix	helix	ADJ
eurjchem-2106	141	56	content	content	NOUN
eurjchem-2106	141	57	.	.	PUNCT
eurjchem-2106	142	1	finally	finally	ADV
eurjchem-2106	142	2	,	,	PUNCT
eurjchem-2106	142	3	these	these	DET
eurjchem-2106	142	4	results	result	NOUN
eurjchem-2106	142	5	indicate	indicate	VERB
eurjchem-2106	142	6	that	that	SCONJ
eurjchem-2106	142	7	the	the	DET
eurjchem-2106	142	8	insertion	insertion	NOUN
eurjchem-2106	142	9	of	of	ADP
eurjchem-2106	142	10	the	the	DET
eurjchem-2106	142	11	no2	no2	NOUN
eurjchem-2106	142	12	group	group	NOUN
eurjchem-2106	142	13	to	to	ADP
eurjchem-2106	142	14	the	the	DET
eurjchem-2106	142	15	isatin	isatin	ADJ
eurjchem-2106	142	16	moiety	moiety	PROPN
eurjchem-2106	142	17	may	may	AUX
eurjchem-2106	142	18	play	play	VERB
eurjchem-2106	142	19	a	a	DET
eurjchem-2106	142	20	role	role	NOUN
eurjchem-2106	142	21	on	on	ADP
eurjchem-2106	142	22	the	the	DET
eurjchem-2106	142	23	biological	biological	ADJ
eurjchem-2106	142	24	activity	activity	NOUN
eurjchem-2106	142	25	of	of	ADP
eurjchem-2106	142	26	isatin	isatin	ADJ
eurjchem-2106	142	27	derivatives	derivative	NOUN
eurjchem-2106	142	28	.	.	PUNCT
eurjchem-2106	143	1	acknowledgements	acknowledgement	NOUN
eurjchem-2106	143	2	this	this	DET
eurjchem-2106	143	3	work	work	NOUN
eurjchem-2106	143	4	was	be	AUX
eurjchem-2106	143	5	supported	support	VERB
eurjchem-2106	143	6	by	by	ADP
eurjchem-2106	143	7	conselho	conselho	NOUN
eurjchem-2106	143	8	nacional	nacional	PROPN
eurjchem-2106	143	9	de	de	X
eurjchem-2106	143	10	desenvolvimento	desenvolvimento	PROPN
eurjchem-2106	143	11	cientifico	cientifico	PROPN
eurjchem-2106	143	12	e	e	X
eurjchem-2106	143	13	tecnologico	tecnologico	NOUN
eurjchem-2106	143	14	(	(	PUNCT
eurjchem-2106	143	15	grants	grant	NOUN
eurjchem-2106	143	16	:	:	PUNCT
eurjchem-2106	143	17	438316/	438316/	NUM
eurjchem-2106	143	18	2018	2018	NUM
eurjchem-2106	143	19	-	-	SYM
eurjchem-2106	143	20	5	5	NUM
eurjchem-2106	143	21	,	,	PUNCT
eurjchem-2106	143	22	309145/2020	309145/2020	NUM
eurjchem-2106	143	23	-	-	SYM
eurjchem-2106	143	24	1	1	NUM
eurjchem-2106	143	25	,	,	PUNCT
eurjchem-2106	143	26	424095/2018	424095/2018	NUM
eurjchem-2106	143	27	-	-	SYM
eurjchem-2106	143	28	1	1	NUM
eurjchem-2106	143	29	,	,	PUNCT
eurjchem-2106	143	30	307443/2015	307443/2015	NUM
eurjchem-2106	143	31	-	-	SYM
eurjchem-2106	143	32	9	9	NUM
eurjchem-2106	143	33	,	,	PUNCT
eurjchem-2106	143	34	307836/2018	307836/2018	NUM
eurjchem-2106	143	35	-	-	SYM
eurjchem-2106	143	36	5	5	NUM
eurjchem-2106	143	37	and	and	CCONJ
eurjchem-2106	143	38	140219/2020	140219/2020	NUM
eurjchem-2106	143	39	-	-	SYM
eurjchem-2106	143	40	0	0	NUM
eurjchem-2106	143	41	)	)	PUNCT
eurjchem-2106	143	42	,	,	PUNCT
eurjchem-2106	143	43	fundacao	fundacao	PROPN
eurjchem-2106	143	44	de	de	PROPN
eurjchem-2106	143	45	amparo	amparo	PROPN
eurjchem-2106	143	46	a	a	DET
eurjchem-2106	143	47	pesquisa	pesquisa	PROPN
eurjchem-2106	143	48	de	de	PROPN
eurjchem-2106	143	49	sao	sao	PROPN
eurjchem-2106	143	50	paulo	paulo	PROPN
eurjchem-2106	143	51	(	(	PUNCT
eurjchem-2106	143	52	grant	grant	PROPN
eurjchem-2106	143	53	2009/54011	2009/54011	NUM
eurjchem-2106	143	54	-	-	SYM
eurjchem-2106	143	55	8)	8)	NUM
eurjchem-2106	143	56	and	and	CCONJ
eurjchem-2106	143	57	fundacao	fundacao	PROPN
eurjchem-2106	143	58	de	de	PROPN
eurjchem-2106	143	59	amparo	amparo	PROPN
eurjchem-2106	143	60	a	a	DET
eurjchem-2106	143	61	pesquisa	pesquisa	NOUN
eurjchem-2106	143	62	do	do	AUX
eurjchem-2106	143	63	estado	estado	VERB
eurjchem-2106	143	64	de	de	PROPN
eurjchem-2106	143	65	minas	minas	PROPN
eurjchem-2106	143	66	gerais	gerais	PROPN
eurjchem-2106	143	67	(	(	PUNCT
eurjchem-2106	143	68	grants	grant	NOUN
eurjchem-2106	143	69	:	:	PUNCT
eurjchem-2106	143	70	apq00941	apq00941	NOUN
eurjchem-2106	143	71	-	-	PUNCT
eurjchem-2106	143	72	14	14	NUM
eurjchem-2106	143	73	,	,	PUNCT
eurjchem-2106	143	74	apq-03174	apq-03174	ADJ
eurjchem-2106	143	75	-	-	PUNCT
eurjchem-2106	143	76	18	18	NUM
eurjchem-2106	143	77	,	,	PUNCT
eurjchem-2106	143	78	apq-01988	apq-01988	NOUN
eurjchem-2106	143	79	-	-	PUNCT
eurjchem-2106	143	80	14	14	NUM
eurjchem-2106	143	81	,	,	PUNCT
eurjchem-2106	143	82	apq-00583	apq-00583	NOUN
eurjchem-2106	143	83	-	-	PUNCT
eurjchem-2106	143	84	13	13	NUM
eurjchem-2106	143	85	and	and	CCONJ
eurjchem-2106	143	86	apq-03017	apq-03017	NOUN
eurjchem-2106	143	87	-	-	PUNCT
eurjchem-2106	143	88	16	16	NUM
eurjchem-2106	143	89	)	)	PUNCT
eurjchem-2106	143	90	.	.	PUNCT
eurjchem-2106	144	1	this	this	DET
eurjchem-2106	144	2	work	work	NOUN
eurjchem-2106	144	3	is	be	AUX
eurjchem-2106	144	4	also	also	ADV
eurjchem-2106	144	5	a	a	DET
eurjchem-2106	144	6	collaboration	collaboration	NOUN
eurjchem-2106	144	7	research	research	NOUN
eurjchem-2106	144	8	project	project	NOUN
eurjchem-2106	144	9	of	of	ADP
eurjchem-2106	144	10	members	member	NOUN
eurjchem-2106	144	11	of	of	ADP
eurjchem-2106	144	12	the	the	DET
eurjchem-2106	144	13	rede	rede	PROPN
eurjchem-2106	144	14	mineira	mineira	PROPN
eurjchem-2106	144	15	de	de	PROPN
eurjchem-2106	144	16	quimica	quimica	PROPN
eurjchem-2106	144	17	and	and	CCONJ
eurjchem-2106	144	18	of	of	ADP
eurjchem-2106	144	19	the	the	DET
eurjchem-2106	144	20	grupo	grupo	PROPN
eurjchem-2106	144	21	de	de	PROPN
eurjchem-2106	144	22	materiais	materiais	PROPN
eurjchem-2106	144	23	inorganicos	inorganico	NOUN
eurjchem-2106	144	24	do	do	VERB
eurjchem-2106	144	25	triangulo	triangulo	NOUN
eurjchem-2106	144	26	-	-	PUNCT
eurjchem-2106	144	27	gmit	gmit	NOUN
eurjchem-2106	144	28	,	,	PUNCT
eurjchem-2106	144	29	research	research	NOUN
eurjchem-2106	144	30	groups	group	NOUN
eurjchem-2106	144	31	supported	support	VERB
eurjchem-2106	144	32	by	by	ADP
eurjchem-2106	144	33	fundacao	fundacao	PROPN
eurjchem-2106	144	34	de	de	PROPN
eurjchem-2106	144	35	amparo	amparo	PROPN
eurjchem-2106	144	36	a	a	DET
eurjchem-2106	144	37	pesquisa	pesquisa	NOUN
eurjchem-2106	144	38	do	do	AUX
eurjchem-2106	144	39	estado	estado	VERB
eurjchem-2106	144	40	de	de	PROPN
eurjchem-2106	144	41	minas	minas	PROPN
eurjchem-2106	144	42	gerais	gerais	PROPN
eurjchem-2106	144	43	(	(	PUNCT
eurjchem-2106	144	44	grants	grant	NOUN
eurjchem-2106	144	45	:	:	PUNCT
eurjchem-2106	144	46	cex	cex	NOUN
eurjchem-2106	144	47	-	-	NOUN
eurjchem-2106	144	48	red-00010	red-00010	NOUN
eurjchem-2106	144	49	-	-	PUNCT
eurjchem-2106	144	50	14	14	NUM
eurjchem-2106	144	51	and	and	CCONJ
eurjchem-2106	144	52	apq-0033014	apq-0033014	NOUN
eurjchem-2106	144	53	)	)	PUNCT
eurjchem-2106	144	54	.	.	PUNCT
eurjchem-2106	145	1	computational	computational	ADJ
eurjchem-2106	145	2	resources	resource	NOUN
eurjchem-2106	145	3	were	be	AUX
eurjchem-2106	145	4	provided	provide	VERB
eurjchem-2106	145	5	by	by	ADP
eurjchem-2106	145	6	gridunesp	gridunesp	NOUN
eurjchem-2106	145	7	and	and	CCONJ
eurjchem-2106	145	8	cenapad	cenapad	PROPN
eurjchem-2106	145	9	-	-	PUNCT
eurjchem-2106	145	10	sp	sp	NOUN
eurjchem-2106	145	11	.	.	NOUN
eurjchem-2106	145	12	supporting	support	VERB
eurjchem-2106	145	13	information	information	NOUN
eurjchem-2106	145	14	ccdc-2060140	ccdc-2060140	ADJ
eurjchem-2106	145	15	contains	contain	VERB
eurjchem-2106	145	16	the	the	DET
eurjchem-2106	145	17	supplementary	supplementary	ADJ
eurjchem-2106	145	18	crystallographic	crystallographic	ADJ
eurjchem-2106	145	19	data	datum	NOUN
eurjchem-2106	145	20	for	for	ADP
eurjchem-2106	145	21	this	this	DET
eurjchem-2106	145	22	paper	paper	NOUN
eurjchem-2106	145	23	.	.	PUNCT
eurjchem-2106	146	1	these	these	DET
eurjchem-2106	146	2	data	datum	NOUN
eurjchem-2106	146	3	can	can	AUX
eurjchem-2106	146	4	be	be	AUX
eurjchem-2106	146	5	obtained	obtain	VERB
eurjchem-2106	146	6	free	free	ADJ
eurjchem-2106	146	7	of	of	ADP
eurjchem-2106	146	8	charge	charge	NOUN
eurjchem-2106	146	9	via	via	ADP
eurjchem-2106	146	10	https://www.ccdc.cam.ac.uk/structures/	https://www.ccdc.cam.ac.uk/structures/	PROPN
eurjchem-2106	146	11	,	,	PUNCT
eurjchem-2106	146	12	or	or	CCONJ
eurjchem-2106	146	13	by	by	ADP
eurjchem-2106	146	14	emailing	email	VERB
eurjchem-2106	146	15	data_request@ccdc.cam.ac.uk	data_request@ccdc.cam.ac.uk	PROPN
eurjchem-2106	146	16	,	,	PUNCT
eurjchem-2106	146	17	or	or	CCONJ
eurjchem-2106	146	18	by	by	ADP
eurjchem-2106	146	19	contacting	contact	VERB
eurjchem-2106	146	20	the	the	DET
eurjchem-2106	146	21	cambridge	cambridge	PROPN
eurjchem-2106	146	22	crystallographic	crystallographic	PROPN
eurjchem-2106	146	23	data	data	PROPN
eurjchem-2106	146	24	centre	centre	NOUN
eurjchem-2106	146	25	,	,	PUNCT
eurjchem-2106	146	26	12	12	NUM
eurjchem-2106	146	27	union	union	NOUN
eurjchem-2106	146	28	road	road	NOUN
eurjchem-2106	146	29	,	,	PUNCT
eurjchem-2106	146	30	cambridge	cambridge	PROPN
eurjchem-2106	146	31	cb2	cb2	PROPN
eurjchem-2106	146	32	1ez	1ez	PROPN
eurjchem-2106	146	33	,	,	PUNCT
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eurjchem-2106	146	35	;	;	PUNCT
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eurjchem-2106	147	13	no	no	DET
eurjchem-2106	147	14	conflict	conflict	NOUN
eurjchem-2106	147	15	of	of	ADP
eurjchem-2106	147	16	interest	interest	NOUN
eurjchem-2106	147	17	.	.	PUNCT
eurjchem-2106	148	1	author	author	NOUN
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eurjchem-2106	148	3	:	:	PUNCT
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eurjchem-2106	148	7	equally	equally	ADV
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eurjchem-2106	148	11	.	.	PUNCT
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eurjchem-2106	149	3	:	:	PUNCT
eurjchem-2106	150	1	all	all	DET
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eurjchem-2106	150	4	have	have	AUX
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eurjchem-2106	150	7	.	.	PUNCT
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eurjchem-2106	151	3	:	:	PUNCT
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eurjchem-2106	151	10	from	from	ADP
eurjchem-2106	151	11	the	the	DET
eurjchem-2106	151	12	author	author	NOUN
eurjchem-2106	151	13	.	.	PUNCT
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eurjchem-2106	152	2	conselho	conselho	PROPN
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eurjchem-2106	152	7	e	e	NOUN
eurjchem-2106	152	8	tecnológico	tecnológico	PROPN
eurjchem-2106	152	9	(	(	PUNCT
eurjchem-2106	152	10	cnpq	cnpq	PROPN
eurjchem-2106	152	11	)	)	PUNCT
eurjchem-2106	152	12	http://www.cnpq.br	http://www.cnpq.br	NOUN
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eurjchem-2106	153	2	estado	estado	VERB
eurjchem-2106	153	3	de	de	PROPN
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eurjchem-2106	153	6	(	(	PUNCT
eurjchem-2106	153	7	fapemig	fapemig	PROPN
eurjchem-2106	153	8	)	)	PUNCT
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eurjchem-2106	153	10	fundação	fundação	PROPN
eurjchem-2106	153	11	de	de	PROPN
eurjchem-2106	153	12	amparo	amparo	PROPN
eurjchem-2106	153	13	a	a	DET
eurjchem-2106	153	14	pesquisa	pesquisa	PROPN
eurjchem-2106	153	15	de	de	PROPN
eurjchem-2106	153	16	são	são	PROPN
eurjchem-2106	153	17	paulo	paulo	PROPN
eurjchem-2106	153	18	(	(	PUNCT
eurjchem-2106	153	19	fapesp	fapesp	PROPN
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eurjchem-2106	153	22	orcid	orcid	NOUN
eurjchem-2106	153	23	pedro	pedro	PROPN
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eurjchem-2106	153	26	nascimento	nascimento	PROPN
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eurjchem-2106	153	30	camargo	camargo	PROPN
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eurjchem-2106	153	37	geoffroy	geoffroy	PROPN
eurjchem-2106	153	38	roger	roger	PROPN
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eurjchem-2106	153	47	pedro	pedro	PROPN
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eurjchem-2106	153	54	[	[	X
eurjchem-2106	153	55	1	1	NUM
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eurjchem-2106	153	57	.	.	PUNCT
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eurjchem-2106	154	7	;	;	PUNCT
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eurjchem-2106	154	12	;	;	PUNCT
eurjchem-2106	154	13	silva	silva	PROPN
eurjchem-2106	154	14	,	,	PUNCT
eurjchem-2106	154	15	b.	b.	PROPN
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eurjchem-2106	155	2	;	;	PUNCT
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eurjchem-2106	155	5	a.	a.	NOUN
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eurjchem-2106	155	8	.	.	PUNCT
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eurjchem-2106	156	3	,	,	PUNCT
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eurjchem-2106	156	5	,	,	PUNCT
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eurjchem-2106	156	7	.	.	PUNCT
eurjchem-2106	157	1	[	[	X
eurjchem-2106	157	2	2	2	NUM
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eurjchem-2106	157	4	.	.	PUNCT
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eurjchem-2106	158	2	,	,	PUNCT
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eurjchem-2106	158	4	;	;	PUNCT
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eurjchem-2106	158	22	;	;	PUNCT
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eurjchem-2106	158	27	.	.	PUNCT
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eurjchem-2106	160	8	.	.	PUNCT
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eurjchem-2106	180	2	,	,	PUNCT
eurjchem-2106	180	3	r.	r.	PROPN
eurjchem-2106	180	4	;	;	PUNCT
eurjchem-2106	180	5	kaushik	kaushik	PROPN
eurjchem-2106	180	6	,	,	PUNCT
eurjchem-2106	180	7	n.	n.	PROPN
eurjchem-2106	180	8	k.	k.	PROPN
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eurjchem-2106	180	12	.	.	PUNCT
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eurjchem-2106	181	2	.	.	PUNCT
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eurjchem-2106	182	2	,	,	PUNCT
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eurjchem-2106	182	4	(	(	PUNCT
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eurjchem-2106	182	6	)	)	PUNCT
eurjchem-2106	182	7	,	,	PUNCT
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eurjchem-2106	182	9	–	–	PUNCT
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eurjchem-2106	182	11	.	.	PUNCT
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eurjchem-2106	183	4	.	.	PUNCT
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eurjchem-2106	184	4	,	,	PUNCT
eurjchem-2106	184	5	z.	z.	PROPN
eurjchem-2106	184	6	;	;	PUNCT
eurjchem-2106	184	7	takjoo	takjoo	ADV
eurjchem-2106	184	8	,	,	PUNCT
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eurjchem-2106	184	10	;	;	PUNCT
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eurjchem-2106	184	25	,	,	PUNCT
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eurjchem-2106	184	27	.	.	PUNCT
eurjchem-2106	185	1	[	[	X
eurjchem-2106	185	2	9	9	NUM
eurjchem-2106	185	3	]	]	PUNCT
eurjchem-2106	185	4	.	.	PUNCT
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eurjchem-2106	186	4	,	,	PUNCT
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eurjchem-2106	186	6	;	;	PUNCT
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eurjchem-2106	186	8	,	,	PUNCT
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eurjchem-2106	186	10	;	;	PUNCT
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eurjchem-2106	186	14	;	;	PUNCT
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eurjchem-2106	186	30	,	,	PUNCT
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eurjchem-2106	189	5	z.	z.	PROPN
eurjchem-2106	189	6	;	;	PUNCT
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eurjchem-2106	189	22	.	.	PUNCT
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eurjchem-2106	190	2	,	,	PUNCT
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eurjchem-2106	191	4	.	.	PUNCT
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eurjchem-2106	192	4	,	,	PUNCT
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eurjchem-2106	192	6	;	;	PUNCT
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eurjchem-2106	192	8	,	,	PUNCT
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eurjchem-2106	192	10	;	;	PUNCT
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eurjchem-2106	193	2	.	.	PUNCT
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eurjchem-2106	194	2	,	,	PUNCT
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eurjchem-2106	194	4	,	,	PUNCT
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eurjchem-2106	194	6	.	.	PUNCT
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eurjchem-2106	195	4	.	.	PUNCT
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eurjchem-2106	196	2	,	,	PUNCT
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eurjchem-2106	196	7	;	;	PUNCT
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eurjchem-2106	196	39	;	;	PUNCT
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eurjchem-2106	197	2	.	.	PUNCT
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eurjchem-2106	198	2	,	,	PUNCT
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eurjchem-2106	198	6	.	.	PUNCT
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eurjchem-2106	199	4	.	.	PUNCT
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eurjchem-2106	200	2	,	,	PUNCT
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eurjchem-2106	200	4	;	;	PUNCT
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eurjchem-2106	201	2	.	.	PUNCT
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eurjchem-2106	202	2	,	,	PUNCT
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eurjchem-2106	205	4	.	.	PUNCT
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eurjchem-2106	212	25	30	30	NUM
eurjchem-2106	212	26	,	,	PUNCT
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eurjchem-2106	213	1	[	[	X
eurjchem-2106	213	2	17	17	NUM
eurjchem-2106	213	3	]	]	PUNCT
eurjchem-2106	213	4	.	.	PUNCT
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eurjchem-2106	214	2	,	,	PUNCT
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eurjchem-2106	215	1	j.	j.	PROPN
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eurjchem-2106	215	3	.	.	PUNCT
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eurjchem-2106	217	2	,	,	PUNCT
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eurjchem-2106	217	5	130–133	130–133	NUM
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eurjchem-2106	218	1	[	[	X
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eurjchem-2106	218	3	]	]	PUNCT
eurjchem-2106	218	4	.	.	PUNCT
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eurjchem-2106	218	13	;	;	PUNCT
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eurjchem-2106	218	37	;	;	PUNCT
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eurjchem-2106	218	41	;	;	PUNCT
eurjchem-2106	218	42	mennucci	mennucci	PROPN
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eurjchem-2106	218	45	;	;	PUNCT
eurjchem-2106	218	46	petersson	petersson	PROPN
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eurjchem-2106	218	52	,	,	PUNCT
eurjchem-2106	218	53	h.	h.	PROPN
eurjchem-2106	218	54	;	;	PUNCT
eurjchem-2106	218	55	caricato	caricato	PROPN
eurjchem-2106	218	56	,	,	PUNCT
eurjchem-2106	218	57	m.	m.	NOUN
eurjchem-2106	218	58	;	;	PUNCT
eurjchem-2106	218	59	li	li	PROPN
eurjchem-2106	218	60	,	,	PUNCT
eurjchem-2106	218	61	x.	x.	PROPN
eurjchem-2106	218	62	;	;	PUNCT
eurjchem-2106	218	63	hratchian	hratchian	PROPN
eurjchem-2106	218	64	,	,	PUNCT
eurjchem-2106	218	65	h.	h.	PROPN
eurjchem-2106	218	66	p.	p.	PROPN
eurjchem-2106	218	67	;	;	PUNCT
eurjchem-2106	218	68	izmaylov	izmaylov	ADV
eurjchem-2106	218	69	,	,	PUNCT
eurjchem-2106	218	70	a.	a.	PROPN
eurjchem-2106	218	71	f.	f.	PROPN
eurjchem-2106	218	72	;	;	PUNCT
eurjchem-2106	218	73	bloino	bloino	PROPN
eurjchem-2106	218	74	,	,	PUNCT
eurjchem-2106	218	75	j.	j.	PROPN
eurjchem-2106	218	76	;	;	PUNCT
eurjchem-2106	218	77	zheng	zheng	PROPN
eurjchem-2106	218	78	,	,	PUNCT
eurjchem-2106	218	79	g.	g.	PROPN
eurjchem-2106	218	80	;	;	PUNCT
eurjchem-2106	218	81	sonnenberg	sonnenberg	PROPN
eurjchem-2106	218	82	,	,	PUNCT
eurjchem-2106	218	83	j.	j.	PROPN
eurjchem-2106	218	84	l.	l.	PROPN
eurjchem-2106	218	85	;	;	PUNCT
eurjchem-2106	218	86	hada	hada	PROPN
eurjchem-2106	218	87	,	,	PUNCT
eurjchem-2106	218	88	m.	m.	NOUN
eurjchem-2106	218	89	;	;	PUNCT
eurjchem-2106	218	90	ehara	ehara	PROPN
eurjchem-2106	218	91	,	,	PUNCT
eurjchem-2106	218	92	m.	m.	NOUN
eurjchem-2106	218	93	;	;	PUNCT
eurjchem-2106	218	94	toyota	toyota	PROPN
eurjchem-2106	218	95	,	,	PUNCT
eurjchem-2106	218	96	k.	k.	PROPN
eurjchem-2106	218	97	;	;	PUNCT
eurjchem-2106	218	98	fukuda	fukuda	PROPN
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eurjchem-2106	218	100	r.	r.	PROPN
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eurjchem-2106	218	102	hasegawa	hasegawa	PROPN
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eurjchem-2106	218	104	j.	j.	PROPN
eurjchem-2106	218	105	;	;	PUNCT
eurjchem-2106	218	106	ishida	ishida	PROPN
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eurjchem-2106	218	108	m.	m.	NOUN
eurjchem-2106	218	109	;	;	PUNCT
eurjchem-2106	218	110	nakajima	nakajima	PROPN
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eurjchem-2106	218	112	t.	t.	PROPN
eurjchem-2106	218	113	;	;	PUNCT
eurjchem-2106	218	114	honda	honda	NOUN
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eurjchem-2106	218	116	y.	y.	PROPN
eurjchem-2106	218	117	;	;	PUNCT
eurjchem-2106	218	118	kitao	kitao	PROPN
eurjchem-2106	218	119	,	,	PUNCT
eurjchem-2106	218	120	o.	o.	PROPN
eurjchem-2106	218	121	;	;	PUNCT
eurjchem-2106	218	122	nakai	nakai	PROPN
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eurjchem-2106	218	126	vreven	vreven	VERB
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eurjchem-2106	218	129	;	;	PUNCT
eurjchem-2106	218	130	montgomery	montgomery	PROPN
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eurjchem-2106	218	134	;	;	PUNCT
eurjchem-2106	218	135	peralta	peralta	PROPN
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eurjchem-2106	218	137	j.	j.	PROPN
eurjchem-2106	218	138	e.	e.	PROPN
eurjchem-2106	218	139	;	;	PUNCT
eurjchem-2106	218	140	ogliaro	ogliaro	PROPN
eurjchem-2106	218	141	,	,	PUNCT
eurjchem-2106	218	142	f.	f.	PROPN
eurjchem-2106	218	143	;	;	PUNCT
eurjchem-2106	218	144	bearpark	bearpark	PROPN
eurjchem-2106	218	145	,	,	PUNCT
eurjchem-2106	218	146	m.	m.	NOUN
eurjchem-2106	218	147	;	;	PUNCT
eurjchem-2106	218	148	heyd	heyd	PROPN
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eurjchem-2106	218	150	j.	j.	PROPN
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eurjchem-2106	218	152	;	;	PUNCT
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eurjchem-2106	218	154	,	,	PUNCT
eurjchem-2106	218	155	e.	e.	PROPN
eurjchem-2106	218	156	;	;	PUNCT
eurjchem-2106	218	157	kudin	kudin	PROPN
eurjchem-2106	218	158	,	,	PUNCT
eurjchem-2106	218	159	k.	k.	PROPN
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eurjchem-2106	218	161	;	;	PUNCT
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eurjchem-2106	218	166	;	;	PUNCT
eurjchem-2106	218	167	kobayashi	kobayashi	PROPN
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eurjchem-2106	218	169	r.	r.	PROPN
eurjchem-2106	218	170	;	;	PUNCT
eurjchem-2106	218	171	normand	normand	PROPN
eurjchem-2106	218	172	,	,	PUNCT
eurjchem-2106	218	173	j.	j.	PROPN
eurjchem-2106	218	174	;	;	PUNCT
eurjchem-2106	218	175	raghavachari	raghavachari	PROPN
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eurjchem-2106	218	177	k.	k.	PROPN
eurjchem-2106	218	178	;	;	PUNCT
eurjchem-2106	218	179	rendell	rendell	PROPN
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eurjchem-2106	218	182	;	;	PUNCT
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eurjchem-2106	218	187	;	;	PUNCT
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eurjchem-2106	218	192	;	;	PUNCT
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eurjchem-2106	218	197	cossi	cossi	PROPN
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eurjchem-2106	218	200	;	;	PUNCT
eurjchem-2106	218	201	rega	rega	PROPN
eurjchem-2106	218	202	,	,	PUNCT
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eurjchem-2106	218	204	;	;	PUNCT
eurjchem-2106	218	205	millam	millam	PROPN
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eurjchem-2106	218	209	;	;	PUNCT
eurjchem-2106	218	210	klene	klene	PROPN
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eurjchem-2106	218	214	https://www.ccdc.cam.ac.uk/structures/	https://www.ccdc.cam.ac.uk/structures/	ADJ
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eurjchem-2106	218	217	https://fapemig.br/pt/	https://fapemig.br/pt/	PROPN
eurjchem-2106	218	218	http://www.fapesp.br/	http://www.fapesp.br/	PRON
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eurjchem-2106	218	220	https://orcid.org/0000-0002-2334-5509	https://orcid.org/0000-0002-2334-5509	NOUN
eurjchem-2106	218	221	https://orcid.org/0000-0002-5368-6486	https://orcid.org/0000-0002-5368-6486	NOUN
eurjchem-2106	218	222	https://orcid.org/0000-0002-0036-5750	https://orcid.org/0000-0002-0036-5750	NOUN
eurjchem-2106	218	223	https://orcid.org/0000-0003-4860-309x	https://orcid.org/0000-0003-4860-309x	VERB
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eurjchem-2106	218	239	(	(	PUNCT
eurjchem-2106	218	240	2021	2021	NUM
eurjchem-2106	218	241	)	)	PUNCT
eurjchem-2106	218	242	235	235	NUM
eurjchem-2106	218	243	-	-	SYM
eurjchem-2106	218	244	241	241	NUM
eurjchem-2106	218	245	241	241	NUM
eurjchem-2106	218	246	2021	2021	NUM
eurjchem-2106	218	247	–	–	PUNCT
eurjchem-2106	218	248	european	european	ADJ
eurjchem-2106	218	249	journal	journal	NOUN
eurjchem-2106	218	250	of	of	ADP
eurjchem-2106	218	251	chemistry	chemistry	NOUN
eurjchem-2106	218	252	–	–	PUNCT
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eurjchem-2106	218	267	e.	e.	PROPN
eurjchem-2106	218	268	;	;	PUNCT
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eurjchem-2106	218	273	;	;	PUNCT
eurjchem-2106	218	274	bakken	bakken	PROPN
eurjchem-2106	218	275	,	,	PUNCT
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eurjchem-2106	218	277	;	;	PUNCT
eurjchem-2106	218	278	adamo	adamo	PROPN
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eurjchem-2106	218	281	;	;	PUNCT
eurjchem-2106	218	282	jaramillo	jaramillo	PROPN
eurjchem-2106	218	283	,	,	PUNCT
eurjchem-2106	218	284	j.	j.	PROPN
eurjchem-2106	218	285	;	;	PUNCT
eurjchem-2106	218	286	gomperts	gomperts	PROPN
eurjchem-2106	218	287	,	,	PUNCT
eurjchem-2106	218	288	r.	r.	PROPN
eurjchem-2106	218	289	;	;	PUNCT
eurjchem-2106	218	290	stratmann	stratmann	PROPN
eurjchem-2106	218	291	,	,	PUNCT
eurjchem-2106	218	292	r.	r.	PROPN
eurjchem-2106	218	293	e.	e.	PROPN
eurjchem-2106	218	294	;	;	PUNCT
eurjchem-2106	218	295	yazyev	yazyev	PROPN
eurjchem-2106	218	296	,	,	PUNCT
eurjchem-2106	218	297	o.	o.	PROPN
eurjchem-2106	218	298	;	;	PUNCT
eurjchem-2106	218	299	a.	a.	PROPN
eurjchem-2106	218	300	j.	j.	PROPN
eurjchem-2106	218	301	austin	austin	PROPN
eurjchem-2106	218	302	,	,	PUNCT
eurjchem-2106	218	303	a.	a.	PROPN
eurjchem-2106	218	304	j.	j.	PROPN
eurjchem-2106	218	305	;	;	PUNCT
eurjchem-2106	218	306	cammi	cammi	PROPN
eurjchem-2106	218	307	,	,	PUNCT
eurjchem-2106	218	308	r.	r.	PROPN
eurjchem-2106	218	309	;	;	PUNCT
eurjchem-2106	218	310	pomelli	pomelli	PROPN
eurjchem-2106	218	311	,	,	PUNCT
eurjchem-2106	218	312	c.	c.	NOUN
eurjchem-2106	218	313	;	;	PUNCT
eurjchem-2106	218	314	ochterski	ochterski	PROPN
eurjchem-2106	218	315	,	,	PUNCT
eurjchem-2106	218	316	j.	j.	PROPN
eurjchem-2106	218	317	w.	w.	PROPN
eurjchem-2106	218	318	;	;	PUNCT
eurjchem-2106	218	319	martin	martin	PROPN
eurjchem-2106	218	320	,	,	PUNCT
eurjchem-2106	218	321	r.	r.	PROPN
eurjchem-2106	218	322	l.	l.	PROPN
eurjchem-2106	218	323	;	;	PUNCT
eurjchem-2106	218	324	morokuma	morokuma	PROPN
eurjchem-2106	218	325	,	,	PUNCT
eurjchem-2106	218	326	k.	k.	PROPN
eurjchem-2106	218	327	;	;	PUNCT
eurjchem-2106	218	328	zakrzewski	zakrzewski	PROPN
eurjchem-2106	218	329	,	,	PUNCT
eurjchem-2106	218	330	v.	v.	ADP
eurjchem-2106	218	331	g	g	NOUN
eurjchem-2106	218	332	;	;	PUNCT
eurjchem-2106	218	333	voth	voth	PROPN
eurjchem-2106	218	334	,	,	PUNCT
eurjchem-2106	218	335	g.	g.	PROPN
eurjchem-2106	218	336	a.	a.	PROPN
eurjchem-2106	218	337	;	;	PUNCT
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eurjchem-2106	219	3	]	]	PUNCT
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eurjchem-2106	220	4	;	;	PUNCT
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eurjchem-2106	220	8	;	;	PUNCT
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eurjchem-2106	220	13	;	;	PUNCT
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eurjchem-2106	222	4	,	,	PUNCT
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eurjchem-2106	223	2	20	20	NUM
eurjchem-2106	223	3	]	]	PUNCT
eurjchem-2106	223	4	.	.	PUNCT
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eurjchem-2106	224	5	;	;	PUNCT
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eurjchem-2106	224	19	;	;	PUNCT
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eurjchem-2106	224	46	,	,	PUNCT
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eurjchem-2106	225	9	;	;	PUNCT
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eurjchem-2106	225	14	;	;	PUNCT
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eurjchem-2106	225	24	;	;	PUNCT
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eurjchem-2106	225	26	,	,	PUNCT
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eurjchem-2106	231	5	;	;	PUNCT
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eurjchem-2106	235	6	;	;	PUNCT
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eurjchem-2106	239	52	a.	a.	NOUN
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eurjchem-2106	241	4	,	,	PUNCT
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eurjchem-2106	241	6	.	.	PUNCT
eurjchem-2106	242	1	[	[	X
eurjchem-2106	242	2	26	26	NUM
eurjchem-2106	242	3	]	]	PUNCT
eurjchem-2106	242	4	.	.	PUNCT
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eurjchem-2106	242	6	,	,	PUNCT
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eurjchem-2106	242	62	de	de	X
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eurjchem-2106	242	65	s.	s.	PROPN
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eurjchem-2106	244	2	,	,	PUNCT
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eurjchem-2106	244	4	,	,	PUNCT
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eurjchem-2106	244	6	.	.	PUNCT
eurjchem-2106	245	1	[	[	X
eurjchem-2106	245	2	27	27	NUM
eurjchem-2106	245	3	]	]	PUNCT
eurjchem-2106	245	4	.	.	PUNCT
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eurjchem-2106	246	2	,	,	PUNCT
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eurjchem-2106	246	5	;	;	PUNCT
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eurjchem-2106	246	10	;	;	PUNCT
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eurjchem-2106	246	12	,	,	PUNCT
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eurjchem-2106	246	15	;	;	PUNCT
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eurjchem-2106	246	30	;	;	PUNCT
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eurjchem-2106	246	35	;	;	PUNCT
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eurjchem-2106	249	1	[	[	X
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eurjchem-2106	249	4	.	.	PUNCT
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eurjchem-2106	252	1	[	[	X
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eurjchem-2106	252	4	.	.	PUNCT
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eurjchem-2106	253	5	;	;	PUNCT
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eurjchem-2106	253	10	;	;	PUNCT
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eurjchem-2106	253	12	,	,	PUNCT
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eurjchem-2106	255	6	.	.	PUNCT
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eurjchem-2106	256	4	.	.	PUNCT
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eurjchem-2106	259	29	chem	chem	NOUN
eurjchem-2106	259	30	.	.	PUNCT
eurjchem-2106	260	1	commun	commun	PROPN
eurjchem-2106	260	2	.	.	PUNCT
eurjchem-2106	261	1	(	(	PUNCT
eurjchem-2106	261	2	camb	camb	PROPN
eurjchem-2106	261	3	.	.	PUNCT
eurjchem-2106	261	4	)	)	PUNCT
eurjchem-2106	262	1	2013	2013	NUM
eurjchem-2106	262	2	,	,	PUNCT
eurjchem-2106	262	3	49	49	NUM
eurjchem-2106	262	4	,	,	PUNCT
eurjchem-2106	262	5	10100–10102	10100–10102	NUM
eurjchem-2106	262	6	.	.	PUNCT
eurjchem-2106	263	1	copyright	copyright	NOUN
eurjchem-2106	263	2	©	©	PROPN
eurjchem-2106	263	3	2021	2021	NUM
eurjchem-2106	263	4	by	by	ADP
eurjchem-2106	263	5	authors	author	NOUN
eurjchem-2106	263	6	.	.	PUNCT
eurjchem-2106	264	1	this	this	DET
eurjchem-2106	264	2	work	work	NOUN
eurjchem-2106	264	3	is	be	AUX
eurjchem-2106	264	4	published	publish	VERB
eurjchem-2106	264	5	and	and	CCONJ
eurjchem-2106	264	6	licensed	license	VERB
eurjchem-2106	264	7	by	by	ADP
eurjchem-2106	264	8	atlanta	atlanta	PROPN
eurjchem-2106	264	9	publishing	publishing	PROPN
eurjchem-2106	264	10	house	house	PROPN
eurjchem-2106	264	11	llc	llc	PROPN
eurjchem-2106	264	12	,	,	PUNCT
eurjchem-2106	264	13	atlanta	atlanta	PROPN
eurjchem-2106	264	14	,	,	PUNCT
eurjchem-2106	264	15	ga	ga	PROPN
eurjchem-2106	264	16	,	,	PUNCT
eurjchem-2106	264	17	usa	usa	PROPN
eurjchem-2106	264	18	.	.	PUNCT
eurjchem-2106	265	1	the	the	DET
eurjchem-2106	265	2	full	full	ADJ
eurjchem-2106	265	3	terms	term	NOUN
eurjchem-2106	265	4	of	of	ADP
eurjchem-2106	265	5	this	this	DET
eurjchem-2106	265	6	license	license	NOUN
eurjchem-2106	265	7	are	be	AUX
eurjchem-2106	265	8	available	available	ADJ
eurjchem-2106	265	9	at	at	ADP
eurjchem-2106	265	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2106	265	11	and	and	CCONJ
eurjchem-2106	265	12	incorporate	incorporate	VERB
eurjchem-2106	265	13	the	the	DET
eurjchem-2106	265	14	creative	creative	ADJ
eurjchem-2106	265	15	commons	common	NOUN
eurjchem-2106	265	16	attribution	attribution	NOUN
eurjchem-2106	265	17	-	-	PUNCT
eurjchem-2106	265	18	non	non	ADJ
eurjchem-2106	265	19	commercial	commercial	NOUN
eurjchem-2106	265	20	(	(	PUNCT
eurjchem-2106	265	21	cc	cc	NOUN
eurjchem-2106	265	22	by	by	ADP
eurjchem-2106	265	23	nc	nc	PROPN
eurjchem-2106	265	24	)	)	PUNCT
eurjchem-2106	265	25	(	(	PUNCT
eurjchem-2106	265	26	international	international	ADJ
eurjchem-2106	265	27	,	,	PUNCT
eurjchem-2106	265	28	v4.0	v4.0	NOUN
eurjchem-2106	265	29	)	)	PUNCT
eurjchem-2106	265	30	license	license	NOUN
eurjchem-2106	265	31	(	(	PUNCT
eurjchem-2106	265	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2106	265	33	)	)	PUNCT
eurjchem-2106	265	34	.	.	PUNCT
eurjchem-2106	266	1	by	by	ADP
eurjchem-2106	266	2	accessing	access	VERB
eurjchem-2106	266	3	the	the	DET
eurjchem-2106	266	4	work	work	NOUN
eurjchem-2106	266	5	,	,	PUNCT
eurjchem-2106	266	6	you	you	PRON
eurjchem-2106	266	7	hereby	hereby	ADV
eurjchem-2106	266	8	accept	accept	VERB
eurjchem-2106	266	9	the	the	DET
eurjchem-2106	266	10	terms	term	NOUN
eurjchem-2106	266	11	.	.	PUNCT
eurjchem-2106	267	1	this	this	PRON
eurjchem-2106	267	2	is	be	AUX
eurjchem-2106	267	3	an	an	DET
eurjchem-2106	267	4	open	open	ADJ
eurjchem-2106	267	5	access	access	NOUN
eurjchem-2106	267	6	article	article	NOUN
eurjchem-2106	267	7	distributed	distribute	VERB
eurjchem-2106	267	8	under	under	ADP
eurjchem-2106	267	9	the	the	DET
eurjchem-2106	267	10	terms	term	NOUN
eurjchem-2106	267	11	and	and	CCONJ
eurjchem-2106	267	12	conditions	condition	NOUN
eurjchem-2106	267	13	of	of	ADP
eurjchem-2106	267	14	the	the	DET
eurjchem-2106	267	15	cc	cc	PROPN
eurjchem-2106	267	16	by	by	ADP
eurjchem-2106	267	17	nc	nc	PROPN
eurjchem-2106	267	18	license	license	PROPN
eurjchem-2106	267	19	,	,	PUNCT
eurjchem-2106	267	20	which	which	PRON
eurjchem-2106	267	21	permits	permit	VERB
eurjchem-2106	267	22	unrestricted	unrestricted	ADJ
eurjchem-2106	267	23	non	non	ADJ
eurjchem-2106	267	24	-	-	ADJ
eurjchem-2106	267	25	commercial	commercial	ADJ
eurjchem-2106	267	26	use	use	NOUN
eurjchem-2106	267	27	,	,	PUNCT
eurjchem-2106	267	28	distribution	distribution	NOUN
eurjchem-2106	267	29	,	,	PUNCT
eurjchem-2106	267	30	and	and	CCONJ
eurjchem-2106	267	31	reproduction	reproduction	NOUN
eurjchem-2106	267	32	in	in	ADP
eurjchem-2106	267	33	any	any	DET
eurjchem-2106	267	34	medium	medium	NOUN
eurjchem-2106	267	35	,	,	PUNCT
eurjchem-2106	267	36	provided	provide	VERB
eurjchem-2106	267	37	the	the	DET
eurjchem-2106	267	38	original	original	ADJ
eurjchem-2106	267	39	work	work	NOUN
eurjchem-2106	267	40	is	be	AUX
eurjchem-2106	267	41	properly	properly	ADV
eurjchem-2106	267	42	cited	cite	VERB
eurjchem-2106	267	43	without	without	ADP
eurjchem-2106	267	44	any	any	DET
eurjchem-2106	267	45	further	further	ADJ
eurjchem-2106	267	46	permission	permission	NOUN
eurjchem-2106	267	47	from	from	ADP
eurjchem-2106	267	48	atlanta	atlanta	PROPN
eurjchem-2106	267	49	publishing	publishing	PROPN
eurjchem-2106	267	50	house	house	PROPN
eurjchem-2106	267	51	llc	llc	PROPN
eurjchem-2106	267	52	(	(	PUNCT
eurjchem-2106	267	53	european	european	PROPN
eurjchem-2106	267	54	journal	journal	PROPN
eurjchem-2106	267	55	of	of	ADP
eurjchem-2106	267	56	chemistry	chemistry	NOUN
eurjchem-2106	267	57	)	)	PUNCT
eurjchem-2106	267	58	.	.	PUNCT
eurjchem-2106	268	1	no	no	DET
eurjchem-2106	268	2	use	use	NOUN
eurjchem-2106	268	3	,	,	PUNCT
eurjchem-2106	268	4	distribution	distribution	NOUN
eurjchem-2106	268	5	or	or	CCONJ
eurjchem-2106	268	6	reproduction	reproduction	NOUN
eurjchem-2106	268	7	is	be	AUX
eurjchem-2106	268	8	permitted	permit	VERB
eurjchem-2106	268	9	which	which	PRON
eurjchem-2106	268	10	does	do	AUX
eurjchem-2106	268	11	not	not	PART
eurjchem-2106	268	12	comply	comply	VERB
eurjchem-2106	268	13	with	with	ADP
eurjchem-2106	268	14	these	these	DET
eurjchem-2106	268	15	terms	term	NOUN
eurjchem-2106	268	16	.	.	PUNCT
eurjchem-2106	269	1	permissions	permission	NOUN
eurjchem-2106	269	2	for	for	ADP
eurjchem-2106	269	3	commercial	commercial	ADJ
eurjchem-2106	269	4	use	use	NOUN
eurjchem-2106	269	5	of	of	ADP
eurjchem-2106	269	6	this	this	DET
eurjchem-2106	269	7	work	work	NOUN
eurjchem-2106	269	8	beyond	beyond	ADP
eurjchem-2106	269	9	the	the	DET
eurjchem-2106	269	10	scope	scope	NOUN
eurjchem-2106	269	11	of	of	ADP
eurjchem-2106	269	12	the	the	DET
eurjchem-2106	269	13	license	license	NOUN
eurjchem-2106	269	14	(	(	PUNCT
eurjchem-2106	269	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2106	269	16	)	)	PUNCT
eurjchem-2106	269	17	are	be	AUX
eurjchem-2106	269	18	administered	administer	VERB
eurjchem-2106	269	19	by	by	ADP
eurjchem-2106	269	20	atlanta	atlanta	PROPN
eurjchem-2106	269	21	publishing	publishing	PROPN
eurjchem-2106	269	22	house	house	PROPN
eurjchem-2106	269	23	llc	llc	PROPN
eurjchem-2106	269	24	(	(	PUNCT
eurjchem-2106	269	25	european	european	PROPN
eurjchem-2106	269	26	journal	journal	PROPN
eurjchem-2106	269	27	of	of	ADP
eurjchem-2106	269	28	chemistry	chemistry	NOUN
eurjchem-2106	269	29	)	)	PUNCT
eurjchem-2106	269	30	.	.	PUNCT
eurjchem-2106	270	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2106	270	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2106	270	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2106	270	4	1	1	NUM
eurjchem-2106	270	5	.	.	PUNCT
eurjchem-2106	270	6	introduction	introduction	NOUN
eurjchem-2106	270	7	2	2	NUM
eurjchem-2106	270	8	.	.	PUNCT
eurjchem-2106	270	9	experimental	experimental	ADJ
eurjchem-2106	270	10	2.1	2.1	NUM
eurjchem-2106	270	11	.	.	PUNCT
eurjchem-2106	271	1	materials	material	NOUN
eurjchem-2106	271	2	and	and	CCONJ
eurjchem-2106	271	3	physical	physical	ADJ
eurjchem-2106	271	4	methods	method	NOUN
eurjchem-2106	271	5	2.2	2.2	NUM
eurjchem-2106	271	6	.	.	PUNCT
eurjchem-2106	271	7	synthesis	synthesis	NOUN
eurjchem-2106	271	8	of	of	ADP
eurjchem-2106	271	9	no2isadtc	no2isadtc	NUM
eurjchem-2106	271	10	2.3	2.3	NUM
eurjchem-2106	271	11	.	.	PUNCT
eurjchem-2106	272	1	xrd	xrd	PROPN
eurjchem-2106	272	2	analysis	analysis	NOUN
eurjchem-2106	272	3	2.4	2.4	NUM
eurjchem-2106	272	4	.	.	PUNCT
eurjchem-2106	273	1	computational	computational	ADJ
eurjchem-2106	273	2	methods	method	NOUN
eurjchem-2106	273	3	2.4.1	2.4.1	NUM
eurjchem-2106	273	4	.	.	PUNCT
eurjchem-2106	274	1	dft	dft	PROPN
eurjchem-2106	274	2	calculations	calculation	NOUN
eurjchem-2106	274	3	2.4.2	2.4.2	NUM
eurjchem-2106	274	4	.	.	PUNCT
eurjchem-2106	275	1	docking	dock	VERB
eurjchem-2106	275	2	calculations	calculation	NOUN
eurjchem-2106	275	3	compound	compound	NOUN
eurjchem-2106	275	4	receptor	receptor	NOUN
eurjchem-2106	275	5	protocol	protocol	NOUN
eurjchem-2106	275	6	3	3	X
eurjchem-2106	276	1	.	.	NOUN
eurjchem-2106	276	2	results	result	NOUN
eurjchem-2106	276	3	and	and	CCONJ
eurjchem-2106	276	4	discussion	discussion	NOUN
eurjchem-2106	276	5	3.1	3.1	NUM
eurjchem-2106	276	6	.	.	PUNCT
eurjchem-2106	277	1	synthesis	synthesis	NOUN
eurjchem-2106	277	2	and	and	CCONJ
eurjchem-2106	277	3	spectroscopic	spectroscopic	NOUN
eurjchem-2106	277	4	3.2	3.2	NUM
eurjchem-2106	277	5	.	.	PUNCT
eurjchem-2106	278	1	structure	structure	NOUN
eurjchem-2106	278	2	analysis	analysis	NOUN
eurjchem-2106	278	3	3.3	3.3	NUM
eurjchem-2106	278	4	.	.	PUNCT
eurjchem-2106	279	1	docking	dock	VERB
eurjchem-2106	279	2	analysis	analysis	NOUN
eurjchem-2106	279	3	4	4	NUM
eurjchem-2106	279	4	.	.	PUNCT
eurjchem-2106	280	1	conclusion	conclusion	NOUN
eurjchem-2106	280	2	acknowledgements	acknowledgement	NOUN
eurjchem-2106	280	3	supporting	support	VERB
eurjchem-2106	280	4	information	information	NOUN
eurjchem-2106	280	5	disclosure	disclosure	NOUN
eurjchem-2106	280	6	statement	statement	NOUN
eurjchem-2106	280	7	funding	fund	VERB
eurjchem-2106	280	8	orcid	orcid	PROPN
eurjchem-2106	280	9	references	reference	NOUN
eurjchem-2106	280	10	printfield10	printfield10	NOUN
eurjchem-2106	280	11	:	:	PUNCT
eurjchem-2106	280	12	printfield11	printfield11	NOUN
eurjchem-2106	280	13	:	:	PUNCT
eurjchem-2106	280	14	printfield12	printfield12	PROPN
eurjchem-2106	280	15	:	:	PUNCT
eurjchem-2106	280	16	printfield13	printfield13	VERB
eurjchem-2106	280	17	:	:	PUNCT
eurjchem-2106	280	18	printfield14	printfield14	NOUN
eurjchem-2106	280	19	:	:	PUNCT
eurjchem-2106	280	20	printfield15	printfield15	NOUN
eurjchem-2106	280	21	:	:	PUNCT
eurjchem-2106	280	22	printfield16	printfield16	ADJ
eurjchem-2106	280	23	:	:	PUNCT
eurjchem-2106	280	24	printfield20	printfield20	VERB
eurjchem-2106	280	25	:	:	PUNCT
eurjchem-2106	280	26	printfield21	printfield21	ADJ
eurjchem-2106	280	27	:	:	PUNCT
eurjchem-2106	280	28	printfield22	printfield22	NOUN
eurjchem-2106	280	29	:	:	PUNCT
eurjchem-2106	280	30	printfield23	printfield23	NOUN
eurjchem-2106	280	31	:	:	PUNCT
eurjchem-2106	280	32	printfield24	printfield24	NOUN
eurjchem-2106	280	33	:	:	PUNCT
eurjchem-2106	280	34	printfield25	printfield25	NOUN
eurjchem-2106	280	35	:	:	PUNCT
eurjchem-2106	280	36	printfield26	printfield26	ADJ
eurjchem-2106	280	37	:	:	PUNCT