id	sid	tid	token	lemma	pos
eurjchem-2654	1	1	computational	computational	ADJ
eurjchem-2654	1	2	insights	insight	NOUN
eurjchem-2654	1	3	into	into	ADP
eurjchem-2654	1	4	anti	anti	ADJ
eurjchem-2654	1	5	-	-	ADJ
eurjchem-2654	1	6	zika	zika	ADJ
eurjchem-2654	1	7	quinazoline	quinazoline	NOUN
eurjchem-2654	1	8	compounds	compound	NOUN
eurjchem-2654	1	9	:	:	PUNCT
eurjchem-2654	1	10	density	density	NOUN
eurjchem-2654	1	11	functional	functional	ADJ
eurjchem-2654	1	12	theory	theory	NOUN
eurjchem-2654	1	13	analysis	analysis	NOUN
eurjchem-2654	1	14	,	,	PUNCT
eurjchem-2654	1	15	spectral	spectral	ADJ
eurjchem-2654	1	16	properties	property	NOUN
eurjchem-2654	1	17	,	,	PUNCT
eurjchem-2654	1	18	and	and	CCONJ
eurjchem-2654	1	19	molecular	molecular	ADJ
eurjchem-2654	1	20	dynamics	dynamic	NOUN
eurjchem-2654	1	21	simulations	simulation	NOUN
eurjchem-2654	1	22	european	european	PROPN
eurjchem-2654	1	23	journal	journal	PROPN
eurjchem-2654	1	24	of	of	ADP
eurjchem-2654	1	25	chemistry	chemistry	NOUN
eurjchem-2654	1	26	16	16	NUM
eurjchem-2654	1	27	(	(	PUNCT
eurjchem-2654	1	28	2	2	NUM
eurjchem-2654	1	29	)	)	PUNCT
eurjchem-2654	1	30	(	(	PUNCT
eurjchem-2654	1	31	2025	2025	NUM
eurjchem-2654	1	32	)	)	PUNCT
eurjchem-2654	1	33	207	207	NUM
eurjchem-2654	1	34	-	-	SYM
eurjchem-2654	1	35	221	221	NUM
eurjchem-2654	1	36	european	european	ADJ
eurjchem-2654	1	37	journal	journal	NOUN
eurjchem-2654	1	38	of	of	ADP
eurjchem-2654	1	39	chemistry	chemistry	NOUN
eurjchem-2654	1	40	issn	issn	VERB
eurjchem-2654	1	41	2153	2153	NUM
eurjchem-2654	1	42	-	-	SYM
eurjchem-2654	1	43	2249	2249	NUM
eurjchem-2654	1	44	(	(	PUNCT
eurjchem-2654	1	45	print	print	NOUN
eurjchem-2654	1	46	)	)	PUNCT
eurjchem-2654	1	47	/	/	PUNCT
eurjchem-2654	1	48	issn	issn	PROPN
eurjchem-2654	1	49	2153	2153	NUM
eurjchem-2654	1	50	-	-	SYM
eurjchem-2654	1	51	2257	2257	NUM
eurjchem-2654	1	52	(	(	PUNCT
eurjchem-2654	1	53	online	online	ADJ
eurjchem-2654	1	54	)	)	PUNCT
eurjchem-2654	1	55	–	–	PUNCT
eurjchem-2654	2	1	copyright	copyright	NOUN
eurjchem-2654	2	2	©	©	PROPN
eurjchem-2654	2	3	2025	2025	NUM
eurjchem-2654	2	4	the	the	DET
eurjchem-2654	2	5	authors	author	NOUN
eurjchem-2654	2	6	–	–	PUNCT
eurjchem-2654	2	7	atlanta	atlanta	PROPN
eurjchem-2654	2	8	publishing	publishing	PROPN
eurjchem-2654	2	9	house	house	PROPN
eurjchem-2654	2	10	llc	llc	PROPN
eurjchem-2654	2	11	–	–	PUNCT
eurjchem-2654	2	12	printed	print	VERB
eurjchem-2654	2	13	in	in	ADP
eurjchem-2654	2	14	the	the	DET
eurjchem-2654	2	15	usa	usa	PROPN
eurjchem-2654	2	16	.	.	PUNCT
eurjchem-2654	3	1	this	this	DET
eurjchem-2654	3	2	work	work	NOUN
eurjchem-2654	3	3	is	be	AUX
eurjchem-2654	3	4	published	publish	VERB
eurjchem-2654	3	5	and	and	CCONJ
eurjchem-2654	3	6	licensed	license	VERB
eurjchem-2654	3	7	by	by	ADP
eurjchem-2654	3	8	atlanta	atlanta	PROPN
eurjchem-2654	3	9	publishing	publishing	PROPN
eurjchem-2654	3	10	house	house	PROPN
eurjchem-2654	3	11	llc	llc	PROPN
eurjchem-2654	3	12	–	–	PUNCT
eurjchem-2654	3	13	cc	cc	PROPN
eurjchem-2654	3	14	by	by	ADP
eurjchem-2654	3	15	nc	nc	PROPN
eurjchem-2654	3	16	–	–	PUNCT
eurjchem-2654	4	1	some	some	DET
eurjchem-2654	4	2	rights	right	NOUN
eurjchem-2654	4	3	reserved	reserve	VERB
eurjchem-2654	4	4	.	.	PUNCT
eurjchem-2654	5	1	https://dx.doi.org/10.5155/eurjchem.16.2.207-221.2654	https://dx.doi.org/10.5155/eurjchem.16.2.207-221.2654	ADJ
eurjchem-2654	5	2	european	european	ADJ
eurjchem-2654	5	3	journal	journal	NOUN
eurjchem-2654	5	4	of	of	ADP
eurjchem-2654	5	5	chemistry	chemistry	NOUN
eurjchem-2654	5	6	view	view	NOUN
eurjchem-2654	5	7	journal	journal	PROPN
eurjchem-2654	5	8	online	online	PROPN
eurjchem-2654	5	9	view	view	NOUN
eurjchem-2654	5	10	article	article	NOUN
eurjchem-2654	5	11	online	online	ADJ
eurjchem-2654	5	12	computational	computational	ADJ
eurjchem-2654	5	13	insights	insight	NOUN
eurjchem-2654	5	14	into	into	ADP
eurjchem-2654	5	15	anti	anti	ADJ
eurjchem-2654	5	16	-	-	ADJ
eurjchem-2654	5	17	zika	zika	ADJ
eurjchem-2654	5	18	quinazoline	quinazoline	NOUN
eurjchem-2654	5	19	compounds	compound	NOUN
eurjchem-2654	5	20	:	:	PUNCT
eurjchem-2654	5	21	density	density	NOUN
eurjchem-2654	5	22	functional	functional	ADJ
eurjchem-2654	5	23	theory	theory	NOUN
eurjchem-2654	5	24	analysis	analysis	NOUN
eurjchem-2654	5	25	,	,	PUNCT
eurjchem-2654	5	26	spectral	spectral	ADJ
eurjchem-2654	5	27	properties	property	NOUN
eurjchem-2654	5	28	,	,	PUNCT
eurjchem-2654	5	29	and	and	CCONJ
eurjchem-2654	5	30	molecular	molecular	ADJ
eurjchem-2654	5	31	dynamics	dynamic	NOUN
eurjchem-2654	5	32	simulations	simulation	VERB
eurjchem-2654	5	33	akhilesh	akhilesh	PROPN
eurjchem-2654	5	34	kumar	kumar	PROPN
eurjchem-2654	5	35	rao	rao	PROPN
eurjchem-2654	5	36	and	and	CCONJ
eurjchem-2654	5	37	umesh	umesh	PROPN
eurjchem-2654	5	38	yadava	yadava	PROPN
eurjchem-2654	6	1	*	*	PUNCT
eurjchem-2654	6	2	department	department	PROPN
eurjchem-2654	6	3	of	of	ADP
eurjchem-2654	6	4	physics	physics	PROPN
eurjchem-2654	6	5	,	,	PUNCT
eurjchem-2654	6	6	deen	deen	PROPN
eurjchem-2654	6	7	dayal	dayal	PROPN
eurjchem-2654	6	8	upadhyaya	upadhyaya	PROPN
eurjchem-2654	6	9	gorakhpur	gorakhpur	PROPN
eurjchem-2654	6	10	university	university	PROPN
eurjchem-2654	6	11	,	,	PUNCT
eurjchem-2654	6	12	gorakhpur	gorakhpur	PROPN
eurjchem-2654	6	13	,	,	PUNCT
eurjchem-2654	6	14	uttar	uttar	PROPN
eurjchem-2654	6	15	pradesh	pradesh	PROPN
eurjchem-2654	6	16	273009	273009	NUM
eurjchem-2654	6	17	,	,	PUNCT
eurjchem-2654	6	18	india	india	PROPN
eurjchem-2654	6	19	*	*	PUNCT
eurjchem-2654	6	20	corresponding	correspond	VERB
eurjchem-2654	6	21	author	author	NOUN
eurjchem-2654	6	22	at	at	ADP
eurjchem-2654	6	23	:	:	PUNCT
eurjchem-2654	6	24	department	department	NOUN
eurjchem-2654	6	25	of	of	ADP
eurjchem-2654	6	26	physics	physics	PROPN
eurjchem-2654	6	27	,	,	PUNCT
eurjchem-2654	6	28	deen	deen	PROPN
eurjchem-2654	6	29	dayal	dayal	PROPN
eurjchem-2654	6	30	upadhyaya	upadhyaya	PROPN
eurjchem-2654	6	31	gorakhpur	gorakhpur	PROPN
eurjchem-2654	6	32	university	university	PROPN
eurjchem-2654	6	33	,	,	PUNCT
eurjchem-2654	6	34	gorakhpur	gorakhpur	PROPN
eurjchem-2654	6	35	,	,	PUNCT
eurjchem-2654	6	36	uttar	uttar	PROPN
eurjchem-2654	6	37	pradesh	pradesh	PROPN
eurjchem-2654	6	38	273009	273009	NUM
eurjchem-2654	6	39	,	,	PUNCT
eurjchem-2654	6	40	india	india	PROPN
eurjchem-2654	6	41	.	.	PUNCT
eurjchem-2654	7	1	e	e	X
eurjchem-2654	7	2	-	-	NOUN
eurjchem-2654	7	3	mail	mail	NOUN
eurjchem-2654	7	4	:	:	PUNCT
eurjchem-2654	8	1	umesh.phy@ddugu.ac.in	umesh.phy@ddugu.ac.in	PROPN
eurjchem-2654	8	2	(	(	PUNCT
eurjchem-2654	8	3	u.	u.	PROPN
eurjchem-2654	8	4	yadava	yadava	NUM
eurjchem-2654	8	5	)	)	PUNCT
eurjchem-2654	8	6	.	.	PUNCT
eurjchem-2654	9	1	10.5155	10.5155	NUM
eurjchem-2654	9	2	/	/	SYM
eurjchem-2654	9	3	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	9	4	-	-	PUNCT
eurjchem-2654	9	5	221.2654	221.2654	NUM
eurjchem-2654	9	6	received	receive	VERB
eurjchem-2654	9	7	:	:	PUNCT
eurjchem-2654	9	8	29	29	NUM
eurjchem-2654	9	9	january	january	NOUN
eurjchem-2654	9	10	2025	2025	NUM
eurjchem-2654	9	11	received	receive	VERB
eurjchem-2654	9	12	in	in	ADP
eurjchem-2654	9	13	revised	revise	VERB
eurjchem-2654	9	14	form	form	NOUN
eurjchem-2654	9	15	:	:	PUNCT
eurjchem-2654	9	16	15	15	NUM
eurjchem-2654	9	17	march	march	NOUN
eurjchem-2654	9	18	2025	2025	NUM
eurjchem-2654	9	19	accepted	accept	VERB
eurjchem-2654	9	20	:	:	PUNCT
eurjchem-2654	9	21	9	9	NUM
eurjchem-2654	9	22	april	april	PROPN
eurjchem-2654	9	23	2025	2025	NUM
eurjchem-2654	9	24	published	publish	VERB
eurjchem-2654	9	25	online	online	ADV
eurjchem-2654	9	26	:	:	PUNCT
eurjchem-2654	9	27	30	30	NUM
eurjchem-2654	9	28	june	june	PROPN
eurjchem-2654	9	29	2025	2025	NUM
eurjchem-2654	9	30	printed	print	VERB
eurjchem-2654	9	31	:	:	PUNCT
eurjchem-2654	9	32	30	30	NUM
eurjchem-2654	9	33	june	june	PROPN
eurjchem-2654	9	34	2025	2025	NUM
eurjchem-2654	9	35	zika	zika	NOUN
eurjchem-2654	9	36	disease	disease	NOUN
eurjchem-2654	9	37	,	,	PUNCT
eurjchem-2654	9	38	caused	cause	VERB
eurjchem-2654	9	39	by	by	ADP
eurjchem-2654	9	40	the	the	DET
eurjchem-2654	9	41	zika	zika	PROPN
eurjchem-2654	9	42	virus	virus	NOUN
eurjchem-2654	9	43	(	(	PUNCT
eurjchem-2654	9	44	zikv	zikv	PROPN
eurjchem-2654	9	45	)	)	PUNCT
eurjchem-2654	9	46	,	,	PUNCT
eurjchem-2654	9	47	a	a	DET
eurjchem-2654	9	48	mosquito	mosquito	NOUN
eurjchem-2654	9	49	-	-	PUNCT
eurjchem-2654	9	50	borne	bear	VERB
eurjchem-2654	9	51	flavivirus	flaviviru	NOUN
eurjchem-2654	9	52	,	,	PUNCT
eurjchem-2654	9	53	is	be	AUX
eurjchem-2654	9	54	a	a	DET
eurjchem-2654	9	55	leading	lead	VERB
eurjchem-2654	9	56	factor	factor	NOUN
eurjchem-2654	9	57	in	in	ADP
eurjchem-2654	9	58	the	the	DET
eurjchem-2654	9	59	emergence	emergence	NOUN
eurjchem-2654	9	60	and	and	CCONJ
eurjchem-2654	9	61	reemergence	reemergence	NOUN
eurjchem-2654	9	62	of	of	ADP
eurjchem-2654	9	63	serious	serious	ADJ
eurjchem-2654	9	64	illnesses	illness	NOUN
eurjchem-2654	9	65	.	.	PUNCT
eurjchem-2654	10	1	the	the	DET
eurjchem-2654	10	2	compounds	compound	NOUN
eurjchem-2654	10	3	n-[4-((3	n-[4-((3	NOUN
eurjchem-2654	10	4	-	-	PUNCT
eurjchem-2654	10	5	bromo-4fluorophenyl)amino]-7	bromo-4fluorophenyl)amino]-7	VERB
eurjchem-2654	10	6	-	-	PUNCT
eurjchem-2654	10	7	methoxyquinazolin-6	methoxyquinazolin-6	NUM
eurjchem-2654	10	8	-	-	PUNCT
eurjchem-2654	10	9	yl)-2	yl)-2	NOUN
eurjchem-2654	10	10	-	-	PUNCT
eurjchem-2654	10	11	butynamide	butynamide	NOUN
eurjchem-2654	10	12	(	(	PUNCT
eurjchem-2654	10	13	1	1	NUM
eurjchem-2654	10	14	)	)	PUNCT
eurjchem-2654	10	15	,	,	PUNCT
eurjchem-2654	10	16	n-[4-((4'-6	n-[4-((4'-6	NOUN
eurjchem-2654	10	17	-	-	PUNCT
eurjchem-2654	10	18	difluoro[1,1'-biphenyl]-3	difluoro[1,1'-biphenyl]-3	VERB
eurjchem-2654	10	19	-	-	PUNCT
eurjchem-2654	10	20	yl)amino)quinazolin-6	yl)amino)quinazolin-6	NOUN
eurjchem-2654	10	21	-	-	PUNCT
eurjchem-2654	10	22	yl]-2	yl]-2	PROPN
eurjchem-2654	10	23	-	-	PUNCT
eurjchem-2654	10	24	butynamide	butynamide	NOUN
eurjchem-2654	10	25	(	(	PUNCT
eurjchem-2654	10	26	2	2	NUM
eurjchem-2654	10	27	)	)	PUNCT
eurjchem-2654	10	28	,	,	PUNCT
eurjchem-2654	10	29	and	and	CCONJ
eurjchem-2654	10	30	n-[4-((3	n-[4-((3	NOUN
eurjchem-2654	10	31	-	-	PUNCT
eurjchem-2654	10	32	fluorophenyl	fluorophenyl	NOUN
eurjchem-2654	10	33	)	)	PUNCT
eurjchem-2654	10	34	amino)-7	amino)-7	PROPN
eurjchem-2654	10	35	-	-	PUNCT
eurjchem-2654	10	36	methoxyquinazolin-6	methoxyquinazolin-6	PROPN
eurjchem-2654	10	37	-	-	PUNCT
eurjchem-2654	10	38	yl]but-2	yl]but-2	NOUN
eurjchem-2654	10	39	-	-	PUNCT
eurjchem-2654	10	40	ynamide	ynamide	NOUN
eurjchem-2654	10	41	(	(	PUNCT
eurjchem-2654	10	42	3	3	X
eurjchem-2654	10	43	)	)	PUNCT
eurjchem-2654	10	44	have	have	AUX
eurjchem-2654	10	45	been	be	AUX
eurjchem-2654	10	46	reported	report	VERB
eurjchem-2654	10	47	to	to	PART
eurjchem-2654	10	48	exhibit	exhibit	VERB
eurjchem-2654	10	49	antizikv	antizikv	ADJ
eurjchem-2654	10	50	activity	activity	NOUN
eurjchem-2654	10	51	.	.	PUNCT
eurjchem-2654	11	1	in	in	ADP
eurjchem-2654	11	2	this	this	DET
eurjchem-2654	11	3	study	study	NOUN
eurjchem-2654	11	4	,	,	PUNCT
eurjchem-2654	11	5	we	we	PRON
eurjchem-2654	11	6	performed	perform	VERB
eurjchem-2654	11	7	geometry	geometry	NOUN
eurjchem-2654	11	8	optimizations	optimization	NOUN
eurjchem-2654	11	9	and	and	CCONJ
eurjchem-2654	11	10	structural	structural	ADJ
eurjchem-2654	11	11	analysis	analysis	NOUN
eurjchem-2654	11	12	of	of	ADP
eurjchem-2654	11	13	these	these	DET
eurjchem-2654	11	14	compounds	compound	NOUN
eurjchem-2654	11	15	using	use	VERB
eurjchem-2654	11	16	the	the	DET
eurjchem-2654	11	17	b3lyp/6	b3lyp/6	NOUN
eurjchem-2654	11	18	-	-	PUNCT
eurjchem-2654	11	19	31	31	NUM
eurjchem-2654	11	20	g	g	NOUN
eurjchem-2654	11	21	*	*	NOUN
eurjchem-2654	11	22	*	*	NOUN
eurjchem-2654	11	23	method	method	NOUN
eurjchem-2654	11	24	.	.	PUNCT
eurjchem-2654	12	1	on	on	ADP
eurjchem-2654	12	2	the	the	DET
eurjchem-2654	12	3	basis	basis	NOUN
eurjchem-2654	12	4	of	of	ADP
eurjchem-2654	12	5	the	the	DET
eurjchem-2654	12	6	optimized	optimize	VERB
eurjchem-2654	12	7	geometries	geometry	NOUN
eurjchem-2654	12	8	,	,	PUNCT
eurjchem-2654	12	9	the	the	DET
eurjchem-2654	12	10	electronic	electronic	ADJ
eurjchem-2654	12	11	properties	property	NOUN
eurjchem-2654	12	12	,	,	PUNCT
eurjchem-2654	12	13	infrared	infrare	VERB
eurjchem-2654	12	14	(	(	PUNCT
eurjchem-2654	12	15	ir	ir	NOUN
eurjchem-2654	12	16	)	)	PUNCT
eurjchem-2654	12	17	assignments	assignment	NOUN
eurjchem-2654	12	18	,	,	PUNCT
eurjchem-2654	12	19	and	and	CCONJ
eurjchem-2654	12	20	thermodynamic	thermodynamic	ADJ
eurjchem-2654	12	21	parameters	parameter	NOUN
eurjchem-2654	12	22	were	be	AUX
eurjchem-2654	12	23	evaluated	evaluate	VERB
eurjchem-2654	12	24	.	.	PUNCT
eurjchem-2654	13	1	the	the	DET
eurjchem-2654	13	2	results	result	NOUN
eurjchem-2654	13	3	indicate	indicate	VERB
eurjchem-2654	13	4	that	that	SCONJ
eurjchem-2654	13	5	these	these	DET
eurjchem-2654	13	6	molecules	molecule	NOUN
eurjchem-2654	13	7	maintain	maintain	VERB
eurjchem-2654	13	8	robust	robust	ADJ
eurjchem-2654	13	9	conformations	conformation	NOUN
eurjchem-2654	13	10	in	in	ADP
eurjchem-2654	13	11	their	their	PRON
eurjchem-2654	13	12	core	core	NOUN
eurjchem-2654	13	13	rings	ring	NOUN
eurjchem-2654	13	14	,	,	PUNCT
eurjchem-2654	13	15	with	with	ADP
eurjchem-2654	13	16	notable	notable	ADJ
eurjchem-2654	13	17	variations	variation	NOUN
eurjchem-2654	13	18	in	in	ADP
eurjchem-2654	13	19	the	the	DET
eurjchem-2654	13	20	conformations	conformation	NOUN
eurjchem-2654	13	21	of	of	ADP
eurjchem-2654	13	22	their	their	PRON
eurjchem-2654	13	23	side	side	NOUN
eurjchem-2654	13	24	chains	chain	NOUN
eurjchem-2654	13	25	and	and	CCONJ
eurjchem-2654	13	26	functional	functional	ADJ
eurjchem-2654	13	27	groups	group	NOUN
eurjchem-2654	13	28	.	.	PUNCT
eurjchem-2654	14	1	it	it	PRON
eurjchem-2654	14	2	was	be	AUX
eurjchem-2654	14	3	also	also	ADV
eurjchem-2654	14	4	observed	observe	VERB
eurjchem-2654	14	5	that	that	SCONJ
eurjchem-2654	14	6	the	the	DET
eurjchem-2654	14	7	rotational	rotational	ADJ
eurjchem-2654	14	8	temperatures	temperature	NOUN
eurjchem-2654	14	9	increase	increase	VERB
eurjchem-2654	14	10	as	as	ADP
eurjchem-2654	14	11	the	the	DET
eurjchem-2654	14	12	rotational	rotational	ADJ
eurjchem-2654	14	13	constants	constant	NOUN
eurjchem-2654	14	14	decrease	decrease	NOUN
eurjchem-2654	14	15	.	.	PUNCT
eurjchem-2654	15	1	the	the	DET
eurjchem-2654	15	2	evaluated	evaluate	VERB
eurjchem-2654	15	3	small	small	ADJ
eurjchem-2654	15	4	homo	homo	NOUN
eurjchem-2654	15	5	-	-	PUNCT
eurjchem-2654	15	6	lumo	lumo	NOUN
eurjchem-2654	15	7	energy	energy	NOUN
eurjchem-2654	15	8	gaps	gap	NOUN
eurjchem-2654	15	9	and	and	CCONJ
eurjchem-2654	15	10	molecular	molecular	ADJ
eurjchem-2654	15	11	electrostatic	electrostatic	ADJ
eurjchem-2654	15	12	potential	potential	ADJ
eurjchem-2654	15	13	maps	map	NOUN
eurjchem-2654	15	14	suggest	suggest	VERB
eurjchem-2654	15	15	high	high	ADJ
eurjchem-2654	15	16	chemical	chemical	NOUN
eurjchem-2654	15	17	reactivity	reactivity	NOUN
eurjchem-2654	15	18	,	,	PUNCT
eurjchem-2654	15	19	indicating	indicate	VERB
eurjchem-2654	15	20	ease	ease	NOUN
eurjchem-2654	15	21	of	of	ADP
eurjchem-2654	15	22	intramolecular	intramolecular	ADJ
eurjchem-2654	15	23	charge	charge	NOUN
eurjchem-2654	15	24	transfer	transfer	NOUN
eurjchem-2654	15	25	within	within	ADP
eurjchem-2654	15	26	the	the	DET
eurjchem-2654	15	27	molecules	molecule	NOUN
eurjchem-2654	15	28	.	.	PUNCT
eurjchem-2654	16	1	infrared	infrared	ADJ
eurjchem-2654	16	2	assignments	assignment	NOUN
eurjchem-2654	16	3	for	for	ADP
eurjchem-2654	16	4	normal	normal	ADJ
eurjchem-2654	16	5	mode	mode	NOUN
eurjchem-2654	16	6	vibrations	vibration	NOUN
eurjchem-2654	16	7	in	in	ADP
eurjchem-2654	16	8	the	the	DET
eurjchem-2654	16	9	range	range	NOUN
eurjchem-2654	16	10	of	of	ADP
eurjchem-2654	16	11	400	400	NUM
eurjchem-2654	16	12	to	to	ADP
eurjchem-2654	16	13	3800	3800	NUM
eurjchem-2654	16	14	cm-1	cm-1	VERB
eurjchem-2654	16	15	were	be	AUX
eurjchem-2654	16	16	carried	carry	VERB
eurjchem-2654	16	17	out	out	ADP
eurjchem-2654	16	18	successfully	successfully	ADV
eurjchem-2654	16	19	and	and	CCONJ
eurjchem-2654	16	20	compared	compare	VERB
eurjchem-2654	16	21	for	for	ADP
eurjchem-2654	16	22	all	all	DET
eurjchem-2654	16	23	three	three	NUM
eurjchem-2654	16	24	compounds	compound	NOUN
eurjchem-2654	16	25	.	.	PUNCT
eurjchem-2654	17	1	in	in	ADP
eurjchem-2654	17	2	addition	addition	NOUN
eurjchem-2654	17	3	,	,	PUNCT
eurjchem-2654	17	4	to	to	PART
eurjchem-2654	17	5	study	study	VERB
eurjchem-2654	17	6	the	the	DET
eurjchem-2654	17	7	structure	structure	NOUN
eurjchem-2654	17	8	function	function	NOUN
eurjchem-2654	17	9	,	,	PUNCT
eurjchem-2654	17	10	the	the	DET
eurjchem-2654	17	11	docking	docking	NOUN
eurjchem-2654	17	12	of	of	ADP
eurjchem-2654	17	13	these	these	DET
eurjchem-2654	17	14	molecules	molecule	NOUN
eurjchem-2654	17	15	along	along	ADP
eurjchem-2654	17	16	with	with	ADP
eurjchem-2654	17	17	the	the	DET
eurjchem-2654	17	18	control	control	NOUN
eurjchem-2654	17	19	molecule	molecule	NOUN
eurjchem-2654	17	20	afatinib	afatinib	NOUN
eurjchem-2654	17	21	was	be	AUX
eurjchem-2654	17	22	performed	perform	VERB
eurjchem-2654	17	23	with	with	ADP
eurjchem-2654	17	24	the	the	DET
eurjchem-2654	17	25	methyltransferase	methyltransferase	NOUN
eurjchem-2654	17	26	enzyme	enzyme	NOUN
eurjchem-2654	17	27	of	of	ADP
eurjchem-2654	17	28	the	the	DET
eurjchem-2654	17	29	zika	zika	X
eurjchem-2654	17	30	virus	virus	NOUN
eurjchem-2654	17	31	.	.	PUNCT
eurjchem-2654	18	1	the	the	DET
eurjchem-2654	18	2	top	top	ADV
eurjchem-2654	18	3	-	-	PUNCT
eurjchem-2654	18	4	ranked	rank	VERB
eurjchem-2654	18	5	docked	docked	ADJ
eurjchem-2654	18	6	complexes	complex	NOUN
eurjchem-2654	18	7	were	be	AUX
eurjchem-2654	18	8	subjected	subject	VERB
eurjchem-2654	18	9	to	to	ADP
eurjchem-2654	18	10	a	a	DET
eurjchem-2654	18	11	molecular	molecular	ADJ
eurjchem-2654	18	12	dynamics	dynamic	NOUN
eurjchem-2654	18	13	simulation	simulation	NOUN
eurjchem-2654	18	14	run	run	NOUN
eurjchem-2654	18	15	of	of	ADP
eurjchem-2654	18	16	200	200	NUM
eurjchem-2654	18	17	ns	ns	NUM
eurjchem-2654	18	18	duration	duration	NOUN
eurjchem-2654	18	19	.	.	PUNCT
eurjchem-2654	19	1	these	these	DET
eurjchem-2654	19	2	theoretical	theoretical	ADJ
eurjchem-2654	19	3	calculations	calculation	NOUN
eurjchem-2654	19	4	help	help	VERB
eurjchem-2654	19	5	us	we	PRON
eurjchem-2654	19	6	to	to	PART
eurjchem-2654	19	7	understand	understand	VERB
eurjchem-2654	19	8	how	how	SCONJ
eurjchem-2654	19	9	these	these	DET
eurjchem-2654	19	10	compounds	compound	NOUN
eurjchem-2654	19	11	can	can	AUX
eurjchem-2654	19	12	interact	interact	VERB
eurjchem-2654	19	13	with	with	ADP
eurjchem-2654	19	14	enzymes	enzyme	NOUN
eurjchem-2654	19	15	that	that	PRON
eurjchem-2654	19	16	are	be	AUX
eurjchem-2654	19	17	involved	involve	VERB
eurjchem-2654	19	18	in	in	ADP
eurjchem-2654	19	19	the	the	DET
eurjchem-2654	19	20	metabolic	metabolic	NOUN
eurjchem-2654	19	21	pathways	pathway	NOUN
eurjchem-2654	19	22	of	of	ADP
eurjchem-2654	19	23	the	the	DET
eurjchem-2654	19	24	zika	zika	PROPN
eurjchem-2654	19	25	virus	virus	NOUN
eurjchem-2654	19	26	.	.	PUNCT
eurjchem-2654	20	1	dft	dft	PROPN
eurjchem-2654	20	2	flavones	flavones	PROPN
eurjchem-2654	20	3	anti	anti	ADJ
eurjchem-2654	20	4	-	-	ADJ
eurjchem-2654	20	5	zikv	zikv	ADJ
eurjchem-2654	20	6	homo	homo	ADJ
eurjchem-2654	20	7	-	-	PUNCT
eurjchem-2654	20	8	lumo	lumo	NOUN
eurjchem-2654	20	9	md	md	PROPN
eurjchem-2654	20	10	simulation	simulation	PROPN
eurjchem-2654	20	11	molecular	molecular	ADJ
eurjchem-2654	20	12	docking	docking	NOUN
eurjchem-2654	20	13	cite	cite	VERB
eurjchem-2654	20	14	this	this	PRON
eurjchem-2654	20	15	:	:	PUNCT
eurjchem-2654	20	16	eur	eur	PROPN
eurjchem-2654	20	17	.	.	PUNCT
eurjchem-2654	21	1	j.	j.	PROPN
eurjchem-2654	21	2	chem	chem	PROPN
eurjchem-2654	21	3	.	.	PUNCT
eurjchem-2654	22	1	2025	2025	NUM
eurjchem-2654	22	2	,	,	PUNCT
eurjchem-2654	22	3	16(2	16(2	NUM
eurjchem-2654	22	4	)	)	PUNCT
eurjchem-2654	22	5	,	,	PUNCT
eurjchem-2654	22	6	207	207	NUM
eurjchem-2654	22	7	-	-	SYM
eurjchem-2654	22	8	221	221	NUM
eurjchem-2654	22	9	journal	journal	NOUN
eurjchem-2654	22	10	website	website	NOUN
eurjchem-2654	22	11	:	:	PUNCT
eurjchem-2654	22	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2654	22	13	1	1	X
eurjchem-2654	22	14	.	.	PUNCT
eurjchem-2654	22	15	introduction	introduction	NOUN
eurjchem-2654	22	16	zika	zika	X
eurjchem-2654	22	17	virus	virus	NOUN
eurjchem-2654	22	18	(	(	PUNCT
eurjchem-2654	22	19	zikv	zikv	PROPN
eurjchem-2654	22	20	)	)	PUNCT
eurjchem-2654	22	21	,	,	PUNCT
eurjchem-2654	22	22	a	a	DET
eurjchem-2654	22	23	member	member	NOUN
eurjchem-2654	22	24	of	of	ADP
eurjchem-2654	22	25	the	the	DET
eurjchem-2654	22	26	flavivirus	flavivirus	PROPN
eurjchem-2654	22	27	genus	genus	PROPN
eurjchem-2654	22	28	,	,	PUNCT
eurjchem-2654	22	29	is	be	AUX
eurjchem-2654	22	30	transmitted	transmit	VERB
eurjchem-2654	22	31	through	through	ADP
eurjchem-2654	22	32	the	the	DET
eurjchem-2654	22	33	bites	bite	NOUN
eurjchem-2654	22	34	of	of	ADP
eurjchem-2654	22	35	specific	specific	ADJ
eurjchem-2654	22	36	aedes	aedes	PROPN
eurjchem-2654	22	37	mosquito	mosquito	PROPN
eurjchem-2654	22	38	species	specie	NOUN
eurjchem-2654	22	39	,	,	PUNCT
eurjchem-2654	22	40	including	include	VERB
eurjchem-2654	22	41	aedes	aedes	PROPN
eurjchem-2654	22	42	luteocephalus	luteocephalus	PROPN
eurjchem-2654	22	43	,	,	PUNCT
eurjchem-2654	22	44	aedes	aedes	PROPN
eurjchem-2654	22	45	africanus	africanus	PROPN
eurjchem-2654	22	46	,	,	PUNCT
eurjchem-2654	22	47	aedes	aedes	PROPN
eurjchem-2654	22	48	aegypti	aegypti	PROPN
eurjchem-2654	22	49	,	,	PUNCT
eurjchem-2654	22	50	and	and	CCONJ
eurjchem-2654	22	51	aedes	aedes	PROPN
eurjchem-2654	22	52	hensilli	hensilli	VERB
eurjchem-2654	23	1	[	[	X
eurjchem-2654	23	2	1	1	NUM
eurjchem-2654	23	3	]	]	PUNCT
eurjchem-2654	23	4	.	.	PUNCT
eurjchem-2654	24	1	zikv	zikv	PROPN
eurjchem-2654	24	2	is	be	AUX
eurjchem-2654	24	3	the	the	DET
eurjchem-2654	24	4	main	main	ADJ
eurjchem-2654	24	5	cause	cause	NOUN
eurjchem-2654	24	6	of	of	ADP
eurjchem-2654	24	7	new	new	ADJ
eurjchem-2654	24	8	and	and	CCONJ
eurjchem-2654	24	9	re	re	ADJ
eurjchem-2654	24	10	-	-	ADJ
eurjchem-2654	24	11	emerging	emerge	VERB
eurjchem-2654	24	12	serious	serious	ADJ
eurjchem-2654	24	13	diseases	disease	NOUN
eurjchem-2654	24	14	that	that	PRON
eurjchem-2654	24	15	affect	affect	VERB
eurjchem-2654	24	16	people	people	NOUN
eurjchem-2654	24	17	all	all	ADV
eurjchem-2654	24	18	over	over	ADP
eurjchem-2654	24	19	the	the	DET
eurjchem-2654	24	20	world	world	NOUN
eurjchem-2654	25	1	[	[	X
eurjchem-2654	25	2	2	2	NUM
eurjchem-2654	25	3	]	]	PUNCT
eurjchem-2654	25	4	.	.	PUNCT
eurjchem-2654	26	1	it	it	PRON
eurjchem-2654	26	2	was	be	AUX
eurjchem-2654	26	3	first	first	ADV
eurjchem-2654	26	4	isolated	isolate	VERB
eurjchem-2654	26	5	from	from	ADP
eurjchem-2654	26	6	rhesus	rhesus	NOUN
eurjchem-2654	26	7	monkeys	monkey	NOUN
eurjchem-2654	26	8	in	in	ADP
eurjchem-2654	26	9	1947	1947	NUM
eurjchem-2654	26	10	[	[	X
eurjchem-2654	26	11	3	3	NUM
eurjchem-2654	26	12	]	]	PUNCT
eurjchem-2654	26	13	.	.	PUNCT
eurjchem-2654	27	1	subsequently	subsequently	ADV
eurjchem-2654	27	2	,	,	PUNCT
eurjchem-2654	27	3	serological	serological	ADJ
eurjchem-2654	27	4	evaluations	evaluation	NOUN
eurjchem-2654	27	5	were	be	AUX
eurjchem-2654	27	6	performed	perform	VERB
eurjchem-2654	27	7	on	on	ADP
eurjchem-2654	27	8	human	human	ADJ
eurjchem-2654	27	9	serum	serum	NOUN
eurjchem-2654	27	10	samples	sample	NOUN
eurjchem-2654	27	11	in	in	ADP
eurjchem-2654	27	12	uganda	uganda	PROPN
eurjchem-2654	27	13	,	,	PUNCT
eurjchem-2654	27	14	revealing	reveal	VERB
eurjchem-2654	27	15	the	the	DET
eurjchem-2654	27	16	presence	presence	NOUN
eurjchem-2654	27	17	of	of	ADP
eurjchem-2654	27	18	virus	virus	NOUN
eurjchem-2654	27	19	-	-	PUNCT
eurjchem-2654	27	20	neutralizing	neutralize	VERB
eurjchem-2654	27	21	antibodies	antibody	NOUN
eurjchem-2654	27	22	.	.	PUNCT
eurjchem-2654	28	1	it	it	PRON
eurjchem-2654	28	2	was	be	AUX
eurjchem-2654	28	3	the	the	DET
eurjchem-2654	28	4	first	first	ADJ
eurjchem-2654	28	5	instance	instance	NOUN
eurjchem-2654	28	6	of	of	ADP
eurjchem-2654	28	7	evidence	evidence	NOUN
eurjchem-2654	28	8	to	to	PART
eurjchem-2654	28	9	point	point	VERB
eurjchem-2654	28	10	to	to	ADP
eurjchem-2654	28	11	human	human	ADJ
eurjchem-2654	28	12	infection	infection	NOUN
eurjchem-2654	28	13	with	with	ADP
eurjchem-2654	28	14	the	the	DET
eurjchem-2654	28	15	zika	zika	X
eurjchem-2654	28	16	virus	virus	NOUN
eurjchem-2654	28	17	[	[	X
eurjchem-2654	28	18	4	4	NUM
eurjchem-2654	28	19	]	]	PUNCT
eurjchem-2654	28	20	.	.	PUNCT
eurjchem-2654	29	1	symptoms	symptom	NOUN
eurjchem-2654	29	2	of	of	ADP
eurjchem-2654	29	3	a	a	DET
eurjchem-2654	29	4	zikv	zikv	NOUN
eurjchem-2654	29	5	infection	infection	NOUN
eurjchem-2654	29	6	often	often	ADV
eurjchem-2654	29	7	include	include	VERB
eurjchem-2654	29	8	mild	mild	ADJ
eurjchem-2654	29	9	fever	fever	NOUN
eurjchem-2654	29	10	,	,	PUNCT
eurjchem-2654	29	11	conjunctivitis	conjunctivitis	NOUN
eurjchem-2654	29	12	(	(	PUNCT
eurjchem-2654	29	13	red	red	ADJ
eurjchem-2654	29	14	eyes	eye	NOUN
eurjchem-2654	29	15	)	)	PUNCT
eurjchem-2654	29	16	,	,	PUNCT
eurjchem-2654	29	17	muscle	muscle	NOUN
eurjchem-2654	29	18	and	and	CCONJ
eurjchem-2654	29	19	joint	joint	ADJ
eurjchem-2654	29	20	problems	problem	NOUN
eurjchem-2654	29	21	,	,	PUNCT
eurjchem-2654	29	22	low	low	ADJ
eurjchem-2654	29	23	white	white	ADJ
eurjchem-2654	29	24	blood	blood	NOUN
eurjchem-2654	29	25	cell	cell	NOUN
eurjchem-2654	29	26	counts	count	NOUN
eurjchem-2654	29	27	,	,	PUNCT
eurjchem-2654	29	28	etc	etc	X
eurjchem-2654	29	29	.	.	X
eurjchem-2654	30	1	[	[	X
eurjchem-2654	30	2	5	5	NUM
eurjchem-2654	30	3	]	]	PUNCT
eurjchem-2654	30	4	,	,	PUNCT
eurjchem-2654	30	5	but	but	CCONJ
eurjchem-2654	30	6	a	a	DET
eurjchem-2654	30	7	sizable	sizable	ADJ
eurjchem-2654	30	8	proportion	proportion	NOUN
eurjchem-2654	30	9	of	of	ADP
eurjchem-2654	30	10	persons	person	NOUN
eurjchem-2654	30	11	infected	infect	VERB
eurjchem-2654	30	12	with	with	ADP
eurjchem-2654	30	13	the	the	DET
eurjchem-2654	30	14	virus	virus	NOUN
eurjchem-2654	30	15	do	do	AUX
eurjchem-2654	30	16	not	not	PART
eurjchem-2654	30	17	show	show	VERB
eurjchem-2654	30	18	any	any	DET
eurjchem-2654	30	19	signs	sign	NOUN
eurjchem-2654	30	20	of	of	ADP
eurjchem-2654	30	21	disease	disease	NOUN
eurjchem-2654	30	22	[	[	X
eurjchem-2654	30	23	6,7	6,7	NUM
eurjchem-2654	30	24	]	]	PUNCT
eurjchem-2654	30	25	.	.	PUNCT
eurjchem-2654	31	1	serological	serological	ADJ
eurjchem-2654	31	2	evidence	evidence	NOUN
eurjchem-2654	31	3	of	of	ADP
eurjchem-2654	31	4	the	the	DET
eurjchem-2654	31	5	human	human	PROPN
eurjchem-2654	31	6	zika	zika	PROPN
eurjchem-2654	31	7	virus	virus	NOUN
eurjchem-2654	31	8	was	be	AUX
eurjchem-2654	31	9	found	find	VERB
eurjchem-2654	31	10	in	in	ADP
eurjchem-2654	31	11	thailand	thailand	PROPN
eurjchem-2654	31	12	,	,	PUNCT
eurjchem-2654	31	13	malaysia	malaysia	PROPN
eurjchem-2654	31	14	,	,	PUNCT
eurjchem-2654	31	15	philippines	philippine	NOUN
eurjchem-2654	31	16	,	,	PUNCT
eurjchem-2654	31	17	tanzania	tanzania	PROPN
eurjchem-2654	31	18	,	,	PUNCT
eurjchem-2654	31	19	egypt	egypt	PROPN
eurjchem-2654	31	20	and	and	CCONJ
eurjchem-2654	31	21	south	south	PROPN
eurjchem-2654	31	22	asia	asia	PROPN
eurjchem-2654	31	23	including	include	VERB
eurjchem-2654	31	24	india	india	PROPN
eurjchem-2654	31	25	,	,	PUNCT
eurjchem-2654	31	26	bangladesh	bangladesh	PROPN
eurjchem-2654	31	27	,	,	PUNCT
eurjchem-2654	31	28	pakistan	pakistan	PROPN
eurjchem-2654	31	29	,	,	PUNCT
eurjchem-2654	31	30	vietnam	vietnam	PROPN
eurjchem-2654	31	31	and	and	CCONJ
eurjchem-2654	31	32	indonesia	indonesia	PROPN
eurjchem-2654	32	1	[	[	X
eurjchem-2654	32	2	8,9	8,9	NUM
eurjchem-2654	32	3	]	]	PUNCT
eurjchem-2654	32	4	.	.	PUNCT
eurjchem-2654	33	1	the	the	DET
eurjchem-2654	33	2	world	world	PROPN
eurjchem-2654	33	3	health	health	PROPN
eurjchem-2654	33	4	organization	organization	NOUN
eurjchem-2654	33	5	declared	declare	VERB
eurjchem-2654	33	6	zikv	zikv	NOUN
eurjchem-2654	33	7	a	a	DET
eurjchem-2654	33	8	global	global	ADJ
eurjchem-2654	33	9	health	health	NOUN
eurjchem-2654	33	10	emergency	emergency	NOUN
eurjchem-2654	33	11	in	in	ADP
eurjchem-2654	33	12	2016	2016	NUM
eurjchem-2654	33	13	due	due	ADP
eurjchem-2654	33	14	to	to	ADP
eurjchem-2654	33	15	its	its	PRON
eurjchem-2654	33	16	rapid	rapid	ADJ
eurjchem-2654	33	17	spread	spread	NOUN
eurjchem-2654	33	18	and	and	CCONJ
eurjchem-2654	33	19	its	its	PRON
eurjchem-2654	33	20	connection	connection	NOUN
eurjchem-2654	33	21	to	to	ADP
eurjchem-2654	33	22	neurological	neurological	ADJ
eurjchem-2654	33	23	diseases	disease	NOUN
eurjchem-2654	33	24	[	[	X
eurjchem-2654	33	25	10	10	NUM
eurjchem-2654	33	26	]	]	PUNCT
eurjchem-2654	33	27	.	.	PUNCT
eurjchem-2654	34	1	many	many	ADJ
eurjchem-2654	34	2	body	body	NOUN
eurjchem-2654	34	3	fluids	fluid	NOUN
eurjchem-2654	34	4	,	,	PUNCT
eurjchem-2654	34	5	including	include	VERB
eurjchem-2654	34	6	the	the	DET
eurjchem-2654	34	7	brain	brain	NOUN
eurjchem-2654	34	8	and	and	CCONJ
eurjchem-2654	34	9	placental	placental	NOUN
eurjchem-2654	34	10	tissues	tissue	NOUN
eurjchem-2654	34	11	of	of	ADP
eurjchem-2654	34	12	congenitally	congenitally	ADV
eurjchem-2654	34	13	infected	infected	ADJ
eurjchem-2654	34	14	fetuses	fetus	NOUN
eurjchem-2654	34	15	,	,	PUNCT
eurjchem-2654	34	16	contain	contain	VERB
eurjchem-2654	34	17	zika	zika	X
eurjchem-2654	34	18	virus	virus	NOUN
eurjchem-2654	34	19	rna	rna	NOUN
eurjchem-2654	35	1	[	[	X
eurjchem-2654	35	2	11	11	NUM
eurjchem-2654	35	3	]	]	PUNCT
eurjchem-2654	35	4	.	.	PUNCT
eurjchem-2654	36	1	reverse	reverse	VERB
eurjchem-2654	36	2	transcriptase	transcriptase	NOUN
eurjchem-2654	36	3	pcr	pcr	PROPN
eurjchem-2654	36	4	is	be	AUX
eurjchem-2654	36	5	a	a	DET
eurjchem-2654	36	6	very	very	ADV
eurjchem-2654	36	7	thorough	thorough	ADJ
eurjchem-2654	36	8	and	and	CCONJ
eurjchem-2654	36	9	explicit	explicit	ADJ
eurjchem-2654	36	10	approach	approach	NOUN
eurjchem-2654	36	11	to	to	ADP
eurjchem-2654	36	12	zika	zika	NOUN
eurjchem-2654	36	13	virus	virus	NOUN
eurjchem-2654	36	14	diagnosis	diagnosis	NOUN
eurjchem-2654	36	15	[	[	X
eurjchem-2654	36	16	12	12	NUM
eurjchem-2654	36	17	]	]	PUNCT
eurjchem-2654	36	18	.	.	PUNCT
eurjchem-2654	37	1	for	for	ADP
eurjchem-2654	37	2	zika	zika	X
eurjchem-2654	37	3	virus	virus	NOUN
eurjchem-2654	37	4	-	-	PUNCT
eurjchem-2654	37	5	specific	specific	ADJ
eurjchem-2654	37	6	rt	rt	NOUN
eurjchem-2654	37	7	-	-	PUNCT
eurjchem-2654	37	8	pcr	pcr	ADJ
eurjchem-2654	37	9	,	,	PUNCT
eurjchem-2654	37	10	several	several	ADJ
eurjchem-2654	37	11	conventional	conventional	ADJ
eurjchem-2654	37	12	and	and	CCONJ
eurjchem-2654	37	13	real	real	ADJ
eurjchem-2654	37	14	-	-	PUNCT
eurjchem-2654	37	15	time	time	NOUN
eurjchem-2654	37	16	assays	assay	NOUN
eurjchem-2654	37	17	concentrating	concentrate	VERB
eurjchem-2654	37	18	on	on	ADP
eurjchem-2654	37	19	the	the	DET
eurjchem-2654	37	20	structural	structural	ADJ
eurjchem-2654	37	21	genes	gene	NOUN
eurjchem-2654	37	22	prm	prm	PROPN
eurjchem-2654	37	23	,	,	PUNCT
eurjchem-2654	37	24	e	e	NOUN
eurjchem-2654	37	25	,	,	PUNCT
eurjchem-2654	37	26	etc	etc	X
eurjchem-2654	37	27	.	.	X
eurjchem-2654	37	28	,	,	PUNCT
eurjchem-2654	37	29	and	and	CCONJ
eurjchem-2654	37	30	nonstructural	nonstructural	ADJ
eurjchem-2654	37	31	genes	gene	NOUN
eurjchem-2654	37	32	ns1	ns1	NOUN
eurjchem-2654	37	33	,	,	PUNCT
eurjchem-2654	37	34	ns3	ns3	NOUN
eurjchem-2654	37	35	,	,	PUNCT
eurjchem-2654	37	36	ns4	ns4	ADV
eurjchem-2654	37	37	,	,	PUNCT
eurjchem-2654	37	38	and	and	CCONJ
eurjchem-2654	37	39	ns5	ns5	NOUN
eurjchem-2654	37	40	etc	etc	X
eurjchem-2654	37	41	.	.	X
eurjchem-2654	37	42	have	have	AUX
eurjchem-2654	37	43	been	be	AUX
eurjchem-2654	37	44	created	create	VERB
eurjchem-2654	37	45	[	[	PUNCT
eurjchem-2654	37	46	13	13	NUM
eurjchem-2654	37	47	]	]	PUNCT
eurjchem-2654	37	48	.	.	PUNCT
eurjchem-2654	38	1	to	to	ADP
eurjchem-2654	38	2	the	the	DET
eurjchem-2654	38	3	best	good	ADJ
eurjchem-2654	38	4	of	of	ADP
eurjchem-2654	38	5	our	our	PRON
eurjchem-2654	38	6	knowledge	knowledge	NOUN
eurjchem-2654	38	7	,	,	PUNCT
eurjchem-2654	38	8	the	the	DET
eurjchem-2654	38	9	fda	fda	PROPN
eurjchem-2654	38	10	has	have	AUX
eurjchem-2654	38	11	only	only	ADV
eurjchem-2654	38	12	approved	approve	VERB
eurjchem-2654	38	13	one	one	NUM
eurjchem-2654	38	14	commercial	commercial	ADJ
eurjchem-2654	38	15	assay	assay	NOUN
eurjchem-2654	38	16	,	,	PUNCT
eurjchem-2654	38	17	the	the	DET
eurjchem-2654	38	18	roche	roche	PROPN
eurjchem-2654	38	19	cobas	cobas	PROPN
eurjchem-2654	38	20	zika	zika	X
eurjchem-2654	38	21	test	test	NOUN
eurjchem-2654	38	22	[	[	X
eurjchem-2654	38	23	14	14	NUM
eurjchem-2654	38	24	]	]	PUNCT
eurjchem-2654	38	25	.	.	PUNCT
eurjchem-2654	39	1	additionally	additionally	ADV
eurjchem-2654	39	2	,	,	PUNCT
eurjchem-2654	39	3	the	the	DET
eurjchem-2654	39	4	fda	fda	PROPN
eurjchem-2654	39	5	has	have	AUX
eurjchem-2654	39	6	authorized	authorize	VERB
eurjchem-2654	39	7	the	the	DET
eurjchem-2654	39	8	use	use	NOUN
eurjchem-2654	39	9	of	of	ADP
eurjchem-2654	39	10	many	many	ADJ
eurjchem-2654	39	11	molecular	molecular	ADJ
eurjchem-2654	39	12	assays	assay	NOUN
eurjchem-2654	39	13	for	for	ADP
eurjchem-2654	39	14	emergency	emergency	NOUN
eurjchem-2654	39	15	purposes	purpose	NOUN
eurjchem-2654	39	16	(	(	PUNCT
eurjchem-2654	39	17	eua	eua	PROPN
eurjchem-2654	39	18	)	)	PUNCT
eurjchem-2654	39	19	,	,	PUNCT
eurjchem-2654	39	20	based	base	VERB
eurjchem-2654	39	21	on	on	ADP
eurjchem-2654	39	22	rt	rt	NOUN
eurjchem-2654	39	23	-	-	PUNCT
eurjchem-2654	39	24	pcr	pcr	NOUN
eurjchem-2654	40	1	[	[	X
eurjchem-2654	40	2	15	15	NUM
eurjchem-2654	40	3	]	]	PUNCT
eurjchem-2654	40	4	.	.	PUNCT
eurjchem-2654	41	1	plasma	plasma	NOUN
eurjchem-2654	41	2	or	or	CCONJ
eurjchem-2654	41	3	serum	serum	NOUN
eurjchem-2654	41	4	samples	sample	NOUN
eurjchem-2654	41	5	are	be	AUX
eurjchem-2654	41	6	commonly	commonly	ADV
eurjchem-2654	41	7	used	use	VERB
eurjchem-2654	41	8	for	for	ADP
eurjchem-2654	41	9	the	the	DET
eurjchem-2654	41	10	molecular	molecular	ADJ
eurjchem-2654	41	11	diagnosis	diagnosis	NOUN
eurjchem-2654	41	12	of	of	ADP
eurjchem-2654	41	13	zika	zika	X
eurjchem-2654	41	14	virus	virus	NOUN
eurjchem-2654	41	15	infection	infection	NOUN
eurjchem-2654	41	16	in	in	ADP
eurjchem-2654	41	17	humans	human	NOUN
eurjchem-2654	41	18	within	within	ADP
eurjchem-2654	41	19	one	one	NUM
eurjchem-2654	41	20	week	week	NOUN
eurjchem-2654	41	21	of	of	ADP
eurjchem-2654	41	22	the	the	DET
eurjchem-2654	41	23	onset	onset	NOUN
eurjchem-2654	41	24	of	of	ADP
eurjchem-2654	41	25	clinical	clinical	ADJ
eurjchem-2654	41	26	symptoms	symptom	NOUN
eurjchem-2654	41	27	[	[	X
eurjchem-2654	41	28	16	16	NUM
eurjchem-2654	41	29	]	]	PUNCT
eurjchem-2654	41	30	.	.	PUNCT
eurjchem-2654	42	1	as	as	ADP
eurjchem-2654	42	2	a	a	DET
eurjchem-2654	42	3	result	result	NOUN
eurjchem-2654	42	4	of	of	ADP
eurjchem-2654	42	5	the	the	DET
eurjchem-2654	42	6	longer	long	ADJ
eurjchem-2654	42	7	period	period	NOUN
eurjchem-2654	42	8	of	of	ADP
eurjchem-2654	42	9	viral	viral	ADJ
eurjchem-2654	42	10	shedding	shedding	NOUN
eurjchem-2654	42	11	in	in	ADP
eurjchem-2654	42	12	this	this	DET
eurjchem-2654	42	13	conveniently	conveniently	ADV
eurjchem-2654	42	14	obtained	obtain	VERB
eurjchem-2654	42	15	collection	collection	NOUN
eurjchem-2654	42	16	,	,	PUNCT
eurjchem-2654	42	17	urine	urine	NOUN
eurjchem-2654	42	18	offers	offer	VERB
eurjchem-2654	42	19	many	many	ADJ
eurjchem-2654	42	20	advantages	advantage	NOUN
eurjchem-2654	42	21	over	over	ADP
eurjchem-2654	42	22	serum	serum	NOUN
eurjchem-2654	42	23	for	for	ADP
eurjchem-2654	42	24	the	the	DET
eurjchem-2654	42	25	detection	detection	NOUN
eurjchem-2654	42	26	of	of	ADP
eurjchem-2654	42	27	zika	zika	X
eurjchem-2654	42	28	virus	virus	PROPN
eurjchem-2654	42	29	rna	rna	PROPN
eurjchem-2654	42	30	.	.	PUNCT
eurjchem-2654	43	1	however	however	ADV
eurjchem-2654	43	2	,	,	PUNCT
eurjchem-2654	43	3	exciting	exciting	ADJ
eurjchem-2654	43	4	studies	study	NOUN
eurjchem-2654	43	5	have	have	AUX
eurjchem-2654	43	6	shown	show	VERB
eurjchem-2654	43	7	that	that	SCONJ
eurjchem-2654	43	8	pee	pee	NOUN
eurjchem-2654	43	9	has	have	VERB
eurjchem-2654	43	10	a	a	DET
eurjchem-2654	43	11	shorter	short	ADJ
eurjchem-2654	43	12	persistence	persistence	NOUN
eurjchem-2654	43	13	of	of	ADP
eurjchem-2654	43	14	zikv	zikv	PROPN
eurjchem-2654	43	15	rna	rna	PROPN
eurjchem-2654	43	16	than	than	ADP
eurjchem-2654	43	17	serum	serum	NOUN
eurjchem-2654	43	18	[	[	X
eurjchem-2654	43	19	17	17	NUM
eurjchem-2654	43	20	]	]	PUNCT
eurjchem-2654	43	21	.	.	PUNCT
eurjchem-2654	44	1	currently	currently	ADV
eurjchem-2654	44	2	,	,	PUNCT
eurjchem-2654	44	3	there	there	PRON
eurjchem-2654	44	4	are	be	VERB
eurjchem-2654	44	5	no	no	DET
eurjchem-2654	44	6	particular	particular	ADJ
eurjchem-2654	44	7	anti	anti	ADJ
eurjchem-2654	44	8	-	-	ADJ
eurjchem-2654	44	9	zikv	zikv	ADJ
eurjchem-2654	44	10	drugs	drug	NOUN
eurjchem-2654	44	11	available	available	ADJ
eurjchem-2654	44	12	for	for	ADP
eurjchem-2654	44	13	the	the	DET
eurjchem-2654	44	14	treatment	treatment	NOUN
eurjchem-2654	44	15	of	of	ADP
eurjchem-2654	44	16	zikv	zikv	NOUN
eurjchem-2654	44	17	disease	disease	NOUN
eurjchem-2654	44	18	in	in	ADP
eurjchem-2654	44	19	humans	human	NOUN
eurjchem-2654	44	20	.	.	PUNCT
eurjchem-2654	45	1	however	however	ADV
eurjchem-2654	45	2	,	,	PUNCT
eurjchem-2654	45	3	there	there	PRON
eurjchem-2654	45	4	are	be	VERB
eurjchem-2654	45	5	currently	currently	ADV
eurjchem-2654	45	6	numerous	numerous	ADJ
eurjchem-2654	45	7	treatments	treatment	NOUN
eurjchem-2654	45	8	under	under	ADP
eurjchem-2654	45	9	clinical	clinical	ADJ
eurjchem-2654	45	10	trials	trial	NOUN
eurjchem-2654	45	11	[	[	X
eurjchem-2654	45	12	18	18	NUM
eurjchem-2654	45	13	]	]	PUNCT
eurjchem-2654	45	14	.	.	PUNCT
eurjchem-2654	46	1	abstract	abstract	ADJ
eurjchem-2654	46	2	research	research	NOUN
eurjchem-2654	46	3	article	article	NOUN
eurjchem-2654	46	4	keywords	keyword	VERB
eurjchem-2654	46	5	https://dx.doi.org/10.5155/eurjchem.16.2.207-221.2654	https://dx.doi.org/10.5155/eurjchem.16.2.207-221.2654	PROPN
eurjchem-2654	46	6	https://www.eurjchem.com/	https://www.eurjchem.com/	ADJ
eurjchem-2654	46	7	https://dx.doi.org/10.5155/eurjchem.16.2.207-221.2654	https://dx.doi.org/10.5155/eurjchem.16.2.207-221.2654	ADJ
eurjchem-2654	46	8	mailto:umesh.phy@ddugu.ac.in	mailto:umesh.phy@ddugu.ac.in	NOUN
eurjchem-2654	46	9	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2654	46	10	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.16.2.207-221.2654&domain=pdf&date_stamp=2025-06-30	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.16.2.207-221.2654&domain=pdf&date_stamp=2025-06-30	PROPN
eurjchem-2654	46	11	208	208	NUM
eurjchem-2654	46	12	rao	rao	NOUN
eurjchem-2654	46	13	and	and	CCONJ
eurjchem-2654	46	14	yadava	yadava	PROPN
eurjchem-2654	46	15	/	/	SYM
eurjchem-2654	46	16	european	european	PROPN
eurjchem-2654	46	17	journal	journal	PROPN
eurjchem-2654	46	18	of	of	ADP
eurjchem-2654	46	19	chemistry	chemistry	NOUN
eurjchem-2654	46	20	16	16	NUM
eurjchem-2654	46	21	(	(	PUNCT
eurjchem-2654	46	22	2	2	NUM
eurjchem-2654	46	23	)	)	PUNCT
eurjchem-2654	46	24	(	(	PUNCT
eurjchem-2654	46	25	2025	2025	NUM
eurjchem-2654	46	26	)	)	PUNCT
eurjchem-2654	46	27	207	207	NUM
eurjchem-2654	46	28	-	-	SYM
eurjchem-2654	46	29	221	221	NUM
eurjchem-2654	46	30	2025	2025	NUM
eurjchem-2654	46	31	–	–	PUNCT
eurjchem-2654	46	32	european	european	ADJ
eurjchem-2654	46	33	journal	journal	NOUN
eurjchem-2654	46	34	of	of	ADP
eurjchem-2654	46	35	chemistry	chemistry	NOUN
eurjchem-2654	46	36	–	–	PUNCT
eurjchem-2654	46	37	cc	cc	NOUN
eurjchem-2654	46	38	by	by	ADP
eurjchem-2654	46	39	nc	nc	PROPN
eurjchem-2654	46	40	–	–	PUNCT
eurjchem-2654	46	41	doi	doi	PROPN
eurjchem-2654	46	42	:	:	PUNCT
eurjchem-2654	46	43	10.5155	10.5155	NUM
eurjchem-2654	46	44	/	/	SYM
eurjchem-2654	46	45	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	46	46	-	-	PUNCT
eurjchem-2654	46	47	221.2654	221.2654	NUM
eurjchem-2654	46	48	o	o	NOUN
eurjchem-2654	46	49	h	h	NOUN
eurjchem-2654	46	50	n	n	ADP
eurjchem-2654	46	51	n	n	CCONJ
eurjchem-2654	46	52	n	n	ADV
eurjchem-2654	47	1	hn	hn	INTJ
eurjchem-2654	47	2	f	f	NOUN
eurjchem-2654	48	1	f	f	NOUN
eurjchem-2654	48	2	o	o	INTJ
eurjchem-2654	48	3	hn	hn	PROPN
eurjchem-2654	48	4	n	n	PROPN
eurjchem-2654	48	5	n	n	ADV
eurjchem-2654	49	1	o	o	NOUN
eurjchem-2654	50	1	hn	hn	INTJ
eurjchem-2654	50	2	f	f	INTJ
eurjchem-2654	51	1	br	br	INTJ
eurjchem-2654	51	2	o	o	INTJ
eurjchem-2654	52	1	hn	hn	PROPN
eurjchem-2654	52	2	n	n	PROPN
eurjchem-2654	52	3	n	n	ADV
eurjchem-2654	52	4	o	o	NOUN
eurjchem-2654	53	1	hn	hn	INTJ
eurjchem-2654	53	2	f	f	X
eurjchem-2654	53	3	o	o	INTJ
eurjchem-2654	53	4	n	n	CCONJ
eurjchem-2654	53	5	h	h	NOUN
eurjchem-2654	53	6	n	n	CCONJ
eurjchem-2654	53	7	n	n	CCONJ
eurjchem-2654	53	8	n	n	ADV
eurjchem-2654	53	9	o	o	NOUN
eurjchem-2654	53	10	o	o	X
eurjchem-2654	53	11	nh	nh	PROPN
eurjchem-2654	53	12	f	f	PROPN
eurjchem-2654	53	13	cl	cl	PROPN
eurjchem-2654	53	14	(	(	PUNCT
eurjchem-2654	53	15	a	a	NOUN
eurjchem-2654	53	16	)	)	PUNCT
eurjchem-2654	53	17	(	(	PUNCT
eurjchem-2654	53	18	b	b	X
eurjchem-2654	53	19	)	)	PUNCT
eurjchem-2654	53	20	(	(	PUNCT
eurjchem-2654	53	21	c	c	X
eurjchem-2654	53	22	)	)	PUNCT
eurjchem-2654	53	23	(	(	PUNCT
eurjchem-2654	53	24	d	d	X
eurjchem-2654	53	25	)	)	PUNCT
eurjchem-2654	53	26	scheme	scheme	NOUN
eurjchem-2654	53	27	1	1	NUM
eurjchem-2654	53	28	.	.	PUNCT
eurjchem-2654	53	29	chemical	chemical	NOUN
eurjchem-2654	53	30	structures	structure	NOUN
eurjchem-2654	53	31	of	of	ADP
eurjchem-2654	53	32	compounds	compound	NOUN
eurjchem-2654	53	33	(	(	PUNCT
eurjchem-2654	53	34	a	a	PRON
eurjchem-2654	53	35	)	)	PUNCT
eurjchem-2654	53	36	afitinib	afitinib	NOUN
eurjchem-2654	53	37	(	(	PUNCT
eurjchem-2654	53	38	n-[4-[(3	n-[4-[(3	NOUN
eurjchem-2654	53	39	-	-	PUNCT
eurjchem-2654	53	40	chloro-4	chloro-4	ADP
eurjchem-2654	53	41	-	-	PUNCT
eurjchem-2654	53	42	fluorophenyl)amino]-7-[[(3s)-tetrahydro-3	fluorophenyl)amino]-7-[[(3s)-tetrahydro-3	ADJ
eurjchem-2654	53	43	-	-	PUNCT
eurjchem-2654	53	44	furanyl]oxy]-6	furanyl]oxy]-6	NOUN
eurjchem-2654	53	45	-	-	PUNCT
eurjchem-2654	53	46	quinazolinyl]4(dimethylamino)-2	quinazolinyl]4(dimethylamino)-2	NOUN
eurjchem-2654	53	47	-	-	PUNCT
eurjchem-2654	53	48	butenamide	butenamide	NOUN
eurjchem-2654	53	49	)	)	PUNCT
eurjchem-2654	53	50	,	,	PUNCT
eurjchem-2654	53	51	(	(	PUNCT
eurjchem-2654	53	52	b	b	X
eurjchem-2654	53	53	)	)	PUNCT
eurjchem-2654	53	54	n-(4-((4',6	n-(4-((4',6	NUM
eurjchem-2654	53	55	-	-	PUNCT
eurjchem-2654	53	56	difluoro-[1,1'-biphenyl]-3	difluoro-[1,1'-biphenyl]-3	NOUN
eurjchem-2654	53	57	-	-	PUNCT
eurjchem-2654	53	58	yl)amino)quinazolin-6	yl)amino)quinazolin-6	NOUN
eurjchem-2654	53	59	-	-	PUNCT
eurjchem-2654	53	60	yl)-2	yl)-2	NOUN
eurjchem-2654	53	61	-	-	PUNCT
eurjchem-2654	53	62	butynamide	butynamide	NOUN
eurjchem-2654	53	63	(	(	PUNCT
eurjchem-2654	53	64	1	1	NUM
eurjchem-2654	53	65	)	)	PUNCT
eurjchem-2654	53	66	(	(	PUNCT
eurjchem-2654	53	67	c	c	NOUN
eurjchem-2654	53	68	)	)	PUNCT
eurjchem-2654	53	69	n-[4-[(3	n-[4-[(3	NOUN
eurjchem-2654	53	70	-	-	PUNCT
eurjchem-2654	53	71	bromo-4	bromo-4	NOUN
eurjchem-2654	53	72	-	-	PUNCT
eurjchem-2654	53	73	fluorophenyl	fluorophenyl	NOUN
eurjchem-2654	53	74	)	)	PUNCT
eurjchem-2654	53	75	amino]-7	amino]-7	PROPN
eurjchem-2654	53	76	-	-	PUNCT
eurjchem-2654	53	77	methoxyquinazolin-6	methoxyquinazolin-6	PROPN
eurjchem-2654	53	78	-	-	PUNCT
eurjchem-2654	53	79	yl]-2	yl]-2	PROPN
eurjchem-2654	53	80	-	-	PUNCT
eurjchem-2654	53	81	butynamide	butynamide	NOUN
eurjchem-2654	53	82	(	(	PUNCT
eurjchem-2654	53	83	2	2	NUM
eurjchem-2654	53	84	)	)	PUNCT
eurjchem-2654	53	85	and	and	CCONJ
eurjchem-2654	53	86	(	(	PUNCT
eurjchem-2654	53	87	d	d	NOUN
eurjchem-2654	53	88	)	)	PUNCT
eurjchem-2654	53	89	n-(4-((3	n-(4-((3	NOUN
eurjchem-2654	53	90	-	-	PUNCT
eurjchem-2654	53	91	fluorophenyl)amino)-7	fluorophenyl)amino)-7	NOUN
eurjchem-2654	53	92	-	-	PUNCT
eurjchem-2654	53	93	methoxyquinazolin-6	methoxyquinazolin-6	NUM
eurjchem-2654	53	94	-	-	PUNCT
eurjchem-2654	53	95	yl)but-2	yl)but-2	NOUN
eurjchem-2654	53	96	-	-	PUNCT
eurjchem-2654	53	97	ynamide	ynamide	NOUN
eurjchem-2654	53	98	(	(	PUNCT
eurjchem-2654	53	99	3	3	NUM
eurjchem-2654	53	100	)	)	PUNCT
eurjchem-2654	53	101	.	.	PUNCT
eurjchem-2654	54	1	in	in	ADP
eurjchem-2654	54	2	pursuit	pursuit	NOUN
eurjchem-2654	54	3	of	of	ADP
eurjchem-2654	54	4	innovative	innovative	ADJ
eurjchem-2654	54	5	strategies	strategy	NOUN
eurjchem-2654	54	6	to	to	PART
eurjchem-2654	54	7	combat	combat	VERB
eurjchem-2654	54	8	the	the	DET
eurjchem-2654	54	9	zika	zika	X
eurjchem-2654	54	10	virus	virus	NOUN
eurjchem-2654	54	11	(	(	PUNCT
eurjchem-2654	54	12	zikv	zikv	PROPN
eurjchem-2654	54	13	)	)	PUNCT
eurjchem-2654	54	14	,	,	PUNCT
eurjchem-2654	54	15	computational	computational	ADJ
eurjchem-2654	54	16	quantum	quantum	ADJ
eurjchem-2654	54	17	mechanical	mechanical	ADJ
eurjchem-2654	54	18	studies	study	NOUN
eurjchem-2654	54	19	have	have	AUX
eurjchem-2654	54	20	emerged	emerge	VERB
eurjchem-2654	54	21	as	as	ADP
eurjchem-2654	54	22	a	a	DET
eurjchem-2654	54	23	powerful	powerful	ADJ
eurjchem-2654	54	24	tool	tool	NOUN
eurjchem-2654	54	25	that	that	PRON
eurjchem-2654	54	26	offers	offer	VERB
eurjchem-2654	54	27	unprecedented	unprecedented	ADJ
eurjchem-2654	54	28	insight	insight	NOUN
eurjchem-2654	54	29	into	into	ADP
eurjchem-2654	54	30	the	the	DET
eurjchem-2654	54	31	molecular	molecular	ADJ
eurjchem-2654	54	32	intricacies	intricacy	NOUN
eurjchem-2654	54	33	of	of	ADP
eurjchem-2654	54	34	potential	potential	ADJ
eurjchem-2654	54	35	antiviral	antiviral	ADJ
eurjchem-2654	54	36	compounds	compound	NOUN
eurjchem-2654	54	37	[	[	X
eurjchem-2654	54	38	19,20	19,20	X
eurjchem-2654	54	39	]	]	PUNCT
eurjchem-2654	54	40	.	.	PUNCT
eurjchem-2654	55	1	the	the	DET
eurjchem-2654	55	2	urgency	urgency	NOUN
eurjchem-2654	55	3	to	to	PART
eurjchem-2654	55	4	develop	develop	VERB
eurjchem-2654	55	5	effective	effective	ADJ
eurjchem-2654	55	6	therapies	therapy	NOUN
eurjchem-2654	55	7	against	against	ADP
eurjchem-2654	55	8	zikv	zikv	NOUN
eurjchem-2654	55	9	,	,	PUNCT
eurjchem-2654	55	10	known	know	VERB
eurjchem-2654	55	11	for	for	ADP
eurjchem-2654	55	12	its	its	PRON
eurjchem-2654	55	13	association	association	NOUN
eurjchem-2654	55	14	with	with	ADP
eurjchem-2654	55	15	severe	severe	ADJ
eurjchem-2654	55	16	neurological	neurological	ADJ
eurjchem-2654	55	17	disorders	disorder	NOUN
eurjchem-2654	55	18	,	,	PUNCT
eurjchem-2654	55	19	has	have	AUX
eurjchem-2654	55	20	led	lead	VERB
eurjchem-2654	55	21	researchers	researcher	NOUN
eurjchem-2654	55	22	to	to	PART
eurjchem-2654	55	23	harness	harness	NOUN
eurjchem-2654	55	24	the	the	DET
eurjchem-2654	55	25	capabilities	capability	NOUN
eurjchem-2654	55	26	of	of	ADP
eurjchem-2654	55	27	quantum	quantum	ADJ
eurjchem-2654	55	28	mechanics	mechanic	NOUN
eurjchem-2654	55	29	to	to	PART
eurjchem-2654	55	30	unravel	unravel	VERB
eurjchem-2654	55	31	the	the	DET
eurjchem-2654	55	32	behavior	behavior	NOUN
eurjchem-2654	55	33	of	of	ADP
eurjchem-2654	55	34	anti	anti	ADJ
eurjchem-2654	55	35	-	-	ADJ
eurjchem-2654	55	36	zikv	zikv	ADJ
eurjchem-2654	55	37	compounds	compound	NOUN
eurjchem-2654	55	38	at	at	ADP
eurjchem-2654	55	39	the	the	DET
eurjchem-2654	55	40	atomic	atomic	ADJ
eurjchem-2654	55	41	and	and	CCONJ
eurjchem-2654	55	42	molecular	molecular	ADJ
eurjchem-2654	55	43	levels	level	NOUN
eurjchem-2654	55	44	[	[	X
eurjchem-2654	55	45	21	21	NUM
eurjchem-2654	55	46	]	]	PUNCT
eurjchem-2654	55	47	.	.	PUNCT
eurjchem-2654	56	1	by	by	ADP
eurjchem-2654	56	2	employing	employ	VERB
eurjchem-2654	56	3	advanced	advanced	ADJ
eurjchem-2654	56	4	quantum	quantum	ADJ
eurjchem-2654	56	5	mechanical	mechanical	ADJ
eurjchem-2654	56	6	methodologies	methodology	NOUN
eurjchem-2654	56	7	,	,	PUNCT
eurjchem-2654	56	8	researchers	researcher	NOUN
eurjchem-2654	56	9	investigate	investigate	VERB
eurjchem-2654	56	10	the	the	DET
eurjchem-2654	56	11	electronic	electronic	ADJ
eurjchem-2654	56	12	structure	structure	NOUN
eurjchem-2654	56	13	,	,	PUNCT
eurjchem-2654	56	14	energetics	energetic	NOUN
eurjchem-2654	56	15	,	,	PUNCT
eurjchem-2654	56	16	and	and	CCONJ
eurjchem-2654	56	17	spectroscopic	spectroscopic	ADJ
eurjchem-2654	56	18	properties	property	NOUN
eurjchem-2654	56	19	of	of	ADP
eurjchem-2654	56	20	these	these	DET
eurjchem-2654	56	21	compounds	compound	NOUN
eurjchem-2654	56	22	,	,	PUNCT
eurjchem-2654	56	23	aiming	aim	VERB
eurjchem-2654	56	24	to	to	PART
eurjchem-2654	56	25	elucidate	elucidate	VERB
eurjchem-2654	56	26	the	the	DET
eurjchem-2654	56	27	underlying	underlying	ADJ
eurjchem-2654	56	28	mechanisms	mechanism	NOUN
eurjchem-2654	56	29	of	of	ADP
eurjchem-2654	56	30	their	their	PRON
eurjchem-2654	56	31	antiviral	antiviral	ADJ
eurjchem-2654	56	32	activity	activity	NOUN
eurjchem-2654	56	33	[	[	X
eurjchem-2654	56	34	22	22	NUM
eurjchem-2654	56	35	]	]	PUNCT
eurjchem-2654	56	36	.	.	PUNCT
eurjchem-2654	57	1	experimental	experimental	ADJ
eurjchem-2654	57	2	observations	observation	NOUN
eurjchem-2654	57	3	have	have	AUX
eurjchem-2654	57	4	demonstrated	demonstrate	VERB
eurjchem-2654	57	5	that	that	SCONJ
eurjchem-2654	57	6	tyrosine	tyrosine	NOUN
eurjchem-2654	57	7	kinase	kinase	PROPN
eurjchem-2654	57	8	inhibitors	inhibitor	NOUN
eurjchem-2654	57	9	(	(	PUNCT
eurjchem-2654	57	10	tki	tki	NOUN
eurjchem-2654	57	11	)	)	PUNCT
eurjchem-2654	57	12	exhibit	exhibit	VERB
eurjchem-2654	57	13	antiflaviviral	antiflaviviral	ADJ
eurjchem-2654	57	14	activities	activity	NOUN
eurjchem-2654	57	15	[	[	X
eurjchem-2654	57	16	23	23	NUM
eurjchem-2654	57	17	]	]	PUNCT
eurjchem-2654	57	18	.	.	PUNCT
eurjchem-2654	58	1	a	a	DET
eurjchem-2654	58	2	series	series	NOUN
eurjchem-2654	58	3	of	of	ADP
eurjchem-2654	58	4	afatinib	afatinib	PROPN
eurjchem-2654	58	5	derivative	derivative	ADJ
eurjchem-2654	58	6	tyrosine	tyrosine	NOUN
eurjchem-2654	58	7	kinase	kinase	PROPN
eurjchem-2654	58	8	inhibitor	inhibitor	PROPN
eurjchem-2654	58	9	compounds	compound	NOUN
eurjchem-2654	58	10	,	,	PUNCT
eurjchem-2654	58	11	namely	namely	ADV
eurjchem-2654	58	12	:	:	PUNCT
eurjchem-2654	58	13	n-[-4((3	n-[-4((3	PROPN
eurjchem-2654	58	14	-	-	PUNCT
eurjchem-2654	58	15	bromo-4	bromo-4	ADP
eurjchem-2654	58	16	-	-	PUNCT
eurjchem-2654	58	17	flurophenyl)amino]-7methoxyquinozolin-6	flurophenyl)amino]-7methoxyquinozolin-6	ADV
eurjchem-2654	58	18	-	-	PUNCT
eurjchem-2654	58	19	yl]-2	yl]-2	PROPN
eurjchem-2654	58	20	-	-	PUNCT
eurjchem-2654	58	21	butynamide	butynamide	NOUN
eurjchem-2654	58	22	]	]	PUNCT
eurjchem-2654	58	23	(	(	PUNCT
eurjchem-2654	58	24	1	1	NUM
eurjchem-2654	58	25	)	)	PUNCT
eurjchem-2654	58	26	,	,	PUNCT
eurjchem-2654	58	27	n-(4-((4′-6	n-(4-((4′-6	NOUN
eurjchem-2654	58	28	-	-	PUNCT
eurjchem-2654	58	29	di	di	NOUN
eurjchem-2654	58	30	fluro-[1	fluro-[1	PROPN
eurjchem-2654	58	31	,	,	PUNCT
eurjchem-2654	58	32	1′-biphenyl]-3	1′-biphenyl]-3	NUM
eurjchem-2654	58	33	-	-	PUNCT
eurjchem-2654	58	34	yl)amino)quninazdine-6	yl)amino)quninazdine-6	ADP
eurjchem-2654	58	35	-	-	PUNCT
eurjchem-2654	58	36	yl)-2	yl)-2	NOUN
eurjchem-2654	58	37	-	-	PUNCT
eurjchem-2654	58	38	butyn	butyn	NOUN
eurjchem-2654	58	39	amide	amide	NOUN
eurjchem-2654	58	40	(	(	PUNCT
eurjchem-2654	58	41	2	2	NUM
eurjchem-2654	58	42	)	)	PUNCT
eurjchem-2654	58	43	,	,	PUNCT
eurjchem-2654	58	44	and	and	CCONJ
eurjchem-2654	58	45	n-(4((3	n-(4((3	SYM
eurjchem-2654	58	46	-	-	PUNCT
eurjchem-2654	58	47	flurophenyl	flurophenyl	NOUN
eurjchem-2654	58	48	)	)	PUNCT
eurjchem-2654	58	49	amino)-7	amino)-7	NOUN
eurjchem-2654	58	50	-	-	PUNCT
eurjchem-2654	58	51	methoxy	methoxy	ADJ
eurjchem-2654	58	52	quinazolil-6	quinazolil-6	PROPN
eurjchem-2654	58	53	-	-	PUNCT
eurjchem-2654	58	54	yl)but-2	yl)but-2	NOUN
eurjchem-2654	58	55	-	-	PUNCT
eurjchem-2654	58	56	ynamide	ynamide	NOUN
eurjchem-2654	58	57	(	(	PUNCT
eurjchem-2654	58	58	3	3	X
eurjchem-2654	58	59	)	)	PUNCT
eurjchem-2654	58	60	have	have	AUX
eurjchem-2654	58	61	been	be	AUX
eurjchem-2654	58	62	found	find	VERB
eurjchem-2654	58	63	endowed	endow	VERB
eurjchem-2654	58	64	with	with	ADP
eurjchem-2654	58	65	antiviral	antiviral	ADJ
eurjchem-2654	58	66	activities	activity	NOUN
eurjchem-2654	58	67	against	against	ADP
eurjchem-2654	58	68	zikv	zikv	NOUN
eurjchem-2654	58	69	infection	infection	NOUN
eurjchem-2654	58	70	in	in	ADP
eurjchem-2654	58	71	vitro	vitro	X
eurjchem-2654	58	72	and	and	CCONJ
eurjchem-2654	58	73	in	in	ADP
eurjchem-2654	58	74	vivo	vivo	NOUN
eurjchem-2654	58	75	[	[	X
eurjchem-2654	58	76	24	24	NUM
eurjchem-2654	58	77	]	]	PUNCT
eurjchem-2654	58	78	.	.	PUNCT
eurjchem-2654	59	1	afatinib	afatinib	PROPN
eurjchem-2654	59	2	is	be	AUX
eurjchem-2654	59	3	a	a	DET
eurjchem-2654	59	4	quinazoline	quinazoline	NOUN
eurjchem-2654	59	5	compound	compound	NOUN
eurjchem-2654	59	6	that	that	PRON
eurjchem-2654	59	7	has	have	VERB
eurjchem-2654	59	8	a	a	DET
eurjchem-2654	59	9	3	3	NUM
eurjchem-2654	59	10	-	-	PUNCT
eurjchem-2654	59	11	chloro-4fluoroanilino	chloro-4fluoroanilino	NOUN
eurjchem-2654	59	12	group	group	NOUN
eurjchem-2654	59	13	at	at	ADP
eurjchem-2654	59	14	the	the	DET
eurjchem-2654	59	15	4	4	NUM
eurjchem-2654	59	16	-	-	PUNCT
eurjchem-2654	59	17	position	position	NOUN
eurjchem-2654	59	18	,	,	PUNCT
eurjchem-2654	59	19	a	a	DET
eurjchem-2654	59	20	4	4	NUM
eurjchem-2654	59	21	-	-	PUNCT
eurjchem-2654	59	22	dimethylamino	dimethylamino	NOUN
eurjchem-2654	59	23	-	-	PUNCT
eurjchem-2654	59	24	transbut-2	transbut-2	NUM
eurjchem-2654	59	25	-	-	PUNCT
eurjchem-2654	59	26	enamido	enamido	NOUN
eurjchem-2654	59	27	group	group	NOUN
eurjchem-2654	59	28	at	at	ADP
eurjchem-2654	59	29	the	the	DET
eurjchem-2654	59	30	6	6	NUM
eurjchem-2654	59	31	-	-	PUNCT
eurjchem-2654	59	32	position	position	NOUN
eurjchem-2654	59	33	and	and	CCONJ
eurjchem-2654	59	34	an	an	DET
eurjchem-2654	59	35	(	(	PUNCT
eurjchem-2654	59	36	s)-tetrahydro	s)-tetrahydro	NOUN
eurjchem-2654	59	37	furan-3	furan-3	NOUN
eurjchem-2654	59	38	-	-	ADJ
eurjchem-2654	59	39	yloxy	yloxy	ADJ
eurjchem-2654	59	40	group	group	NOUN
eurjchem-2654	59	41	at	at	ADP
eurjchem-2654	59	42	the	the	DET
eurjchem-2654	59	43	7	7	NUM
eurjchem-2654	59	44	-	-	PUNCT
eurjchem-2654	59	45	position	position	NOUN
eurjchem-2654	59	46	.	.	PUNCT
eurjchem-2654	60	1	the	the	DET
eurjchem-2654	60	2	4	4	NUM
eurjchem-2654	60	3	-	-	PUNCT
eurjchem-2654	60	4	dimethylaminotrans	dimethylaminotran	NOUN
eurjchem-2654	60	5	-	-	PUNCT
eurjchem-2654	60	6	but-2	but-2	X
eurjchem-2654	60	7	-	-	PUNCT
eurjchem-2654	60	8	enamido	enamido	NOUN
eurjchem-2654	60	9	group	group	NOUN
eurjchem-2654	60	10	at	at	ADP
eurjchem-2654	60	11	the	the	DET
eurjchem-2654	60	12	6	6	NUM
eurjchem-2654	60	13	-	-	PUNCT
eurjchem-2654	60	14	position	position	NOUN
eurjchem-2654	60	15	has	have	AUX
eurjchem-2654	60	16	been	be	AUX
eurjchem-2654	60	17	replaced	replace	VERB
eurjchem-2654	60	18	by	by	ADP
eurjchem-2654	60	19	2	2	NUM
eurjchem-2654	60	20	-	-	PUNCT
eurjchem-2654	60	21	butynamide	butynamide	NOUN
eurjchem-2654	60	22	to	to	PART
eurjchem-2654	60	23	obtain	obtain	VERB
eurjchem-2654	60	24	compounds	compound	NOUN
eurjchem-2654	60	25	1	1	NUM
eurjchem-2654	60	26	,	,	PUNCT
eurjchem-2654	60	27	2	2	NUM
eurjchem-2654	60	28	and	and	CCONJ
eurjchem-2654	60	29	3	3	NUM
eurjchem-2654	60	30	.	.	PUNCT
eurjchem-2654	61	1	furthermore	furthermore	ADV
eurjchem-2654	61	2	,	,	PUNCT
eurjchem-2654	61	3	the	the	DET
eurjchem-2654	61	4	tetrahydrofuran-3	tetrahydrofuran-3	NUM
eurjchem-2654	61	5	-	-	ADJ
eurjchem-2654	61	6	yloxy	yloxy	ADJ
eurjchem-2654	61	7	group	group	NOUN
eurjchem-2654	61	8	at	at	ADP
eurjchem-2654	61	9	the	the	DET
eurjchem-2654	61	10	7	7	NUM
eurjchem-2654	61	11	-	-	PUNCT
eurjchem-2654	61	12	position	position	NOUN
eurjchem-2654	61	13	is	be	AUX
eurjchem-2654	61	14	removed	remove	VERB
eurjchem-2654	61	15	and	and	CCONJ
eurjchem-2654	61	16	the	the	DET
eurjchem-2654	61	17	3	3	NUM
eurjchem-2654	61	18	-	-	PUNCT
eurjchem-2654	61	19	chloro-4	chloro-4	NUM
eurjchem-2654	61	20	-	-	PUNCT
eurjchem-2654	61	21	fluoroanilino	fluoroanilino	NOUN
eurjchem-2654	61	22	group	group	NOUN
eurjchem-2654	61	23	at	at	ADP
eurjchem-2654	61	24	the	the	DET
eurjchem-2654	61	25	4	4	NUM
eurjchem-2654	61	26	-	-	PUNCT
eurjchem-2654	61	27	position	position	NOUN
eurjchem-2654	61	28	is	be	AUX
eurjchem-2654	61	29	replaced	replace	VERB
eurjchem-2654	61	30	by	by	ADP
eurjchem-2654	61	31	the	the	DET
eurjchem-2654	61	32	4′,6	4′,6	PROPN
eurjchem-2654	61	33	-	-	PUNCT
eurjchem-2654	61	34	difluoro-[1,1′-biphenyl]-3	difluoro-[1,1′-biphenyl]-3	PROPN
eurjchem-2654	61	35	-	-	PUNCT
eurjchem-2654	61	36	yl	yl	NOUN
eurjchem-2654	61	37	group	group	NOUN
eurjchem-2654	61	38	in	in	ADP
eurjchem-2654	61	39	compound	compound	NOUN
eurjchem-2654	61	40	1	1	NUM
eurjchem-2654	61	41	.	.	PUNCT
eurjchem-2654	62	1	the	the	DET
eurjchem-2654	62	2	tetrahydrofuran-3	tetrahydrofuran-3	PROPN
eurjchem-2654	62	3	-	-	ADJ
eurjchem-2654	62	4	yloxy	yloxy	ADJ
eurjchem-2654	62	5	group	group	NOUN
eurjchem-2654	62	6	in	in	ADP
eurjchem-2654	62	7	the	the	DET
eurjchem-2654	62	8	7position	7position	PROPN
eurjchem-2654	62	9	is	be	AUX
eurjchem-2654	62	10	replaced	replace	VERB
eurjchem-2654	62	11	by	by	ADP
eurjchem-2654	62	12	the	the	DET
eurjchem-2654	62	13	methoxy	methoxy	ADJ
eurjchem-2654	62	14	group	group	NOUN
eurjchem-2654	62	15	in	in	ADP
eurjchem-2654	62	16	compounds	compound	NOUN
eurjchem-2654	62	17	2	2	NUM
eurjchem-2654	62	18	and	and	CCONJ
eurjchem-2654	62	19	3	3	NUM
eurjchem-2654	62	20	while	while	SCONJ
eurjchem-2654	62	21	the	the	DET
eurjchem-2654	62	22	3	3	NUM
eurjchem-2654	62	23	-	-	PUNCT
eurjchem-2654	62	24	chloro-4	chloro-4	NUM
eurjchem-2654	62	25	-	-	PUNCT
eurjchem-2654	62	26	fluoroanilino	fluoroanilino	NOUN
eurjchem-2654	62	27	group	group	NOUN
eurjchem-2654	62	28	at	at	ADP
eurjchem-2654	62	29	the	the	DET
eurjchem-2654	62	30	4	4	NUM
eurjchem-2654	62	31	-	-	PUNCT
eurjchem-2654	62	32	position	position	NOUN
eurjchem-2654	62	33	is	be	AUX
eurjchem-2654	62	34	replaced	replace	VERB
eurjchem-2654	62	35	by	by	ADP
eurjchem-2654	62	36	the	the	DET
eurjchem-2654	62	37	3	3	NUM
eurjchem-2654	62	38	-	-	PUNCT
eurjchem-2654	62	39	fluorophenyl	fluorophenyl	NOUN
eurjchem-2654	62	40	group	group	NOUN
eurjchem-2654	62	41	in	in	ADP
eurjchem-2654	62	42	compound	compound	NOUN
eurjchem-2654	62	43	2	2	NUM
eurjchem-2654	62	44	and	and	CCONJ
eurjchem-2654	62	45	by	by	ADP
eurjchem-2654	62	46	the	the	DET
eurjchem-2654	62	47	3	3	NUM
eurjchem-2654	62	48	-	-	PUNCT
eurjchem-2654	62	49	bromo-4	bromo-4	NUM
eurjchem-2654	62	50	-	-	PUNCT
eurjchem-2654	62	51	fluoro	fluoro	NOUN
eurjchem-2654	62	52	-	-	PUNCT
eurjchem-2654	62	53	phenyl	phenyl	NOUN
eurjchem-2654	62	54	group	group	NOUN
eurjchem-2654	62	55	in	in	ADP
eurjchem-2654	62	56	compound	compound	NOUN
eurjchem-2654	62	57	3	3	NUM
eurjchem-2654	62	58	(	(	PUNCT
eurjchem-2654	62	59	scheme	scheme	NOUN
eurjchem-2654	62	60	1	1	NUM
eurjchem-2654	62	61	)	)	PUNCT
eurjchem-2654	62	62	.	.	PUNCT
eurjchem-2654	63	1	compound	compound	NOUN
eurjchem-2654	63	2	3	3	NUM
eurjchem-2654	63	3	has	have	AUX
eurjchem-2654	63	4	shown	show	VERB
eurjchem-2654	63	5	the	the	DET
eurjchem-2654	63	6	highest	high	ADJ
eurjchem-2654	63	7	activity	activity	NOUN
eurjchem-2654	63	8	against	against	ADP
eurjchem-2654	63	9	the	the	DET
eurjchem-2654	63	10	zikv	zikv	PROPN
eurjchem-2654	63	11	virus	virus	NOUN
eurjchem-2654	63	12	[	[	X
eurjchem-2654	63	13	24	24	NUM
eurjchem-2654	63	14	]	]	PUNCT
eurjchem-2654	63	15	.	.	PUNCT
eurjchem-2654	64	1	in	in	ADP
eurjchem-2654	64	2	the	the	DET
eurjchem-2654	64	3	present	present	ADJ
eurjchem-2654	64	4	study	study	NOUN
eurjchem-2654	64	5	,	,	PUNCT
eurjchem-2654	64	6	the	the	DET
eurjchem-2654	64	7	electronic	electronic	ADJ
eurjchem-2654	64	8	structure	structure	NOUN
eurjchem-2654	64	9	properties	property	NOUN
eurjchem-2654	64	10	,	,	PUNCT
eurjchem-2654	64	11	thermodynamic	thermodynamic	ADJ
eurjchem-2654	64	12	analysis	analysis	NOUN
eurjchem-2654	64	13	,	,	PUNCT
eurjchem-2654	64	14	and	and	CCONJ
eurjchem-2654	64	15	ir	ir	PROPN
eurjchem-2654	64	16	assignments	assignment	NOUN
eurjchem-2654	64	17	of	of	ADP
eurjchem-2654	64	18	compounds	compound	NOUN
eurjchem-2654	64	19	1	1	NUM
eurjchem-2654	64	20	,	,	PUNCT
eurjchem-2654	64	21	2	2	NUM
eurjchem-2654	64	22	,	,	PUNCT
eurjchem-2654	64	23	and	and	CCONJ
eurjchem-2654	64	24	3	3	NUM
eurjchem-2654	64	25	have	have	AUX
eurjchem-2654	64	26	been	be	AUX
eurjchem-2654	64	27	investigated	investigate	VERB
eurjchem-2654	64	28	and	and	CCONJ
eurjchem-2654	64	29	compared	compare	VERB
eurjchem-2654	64	30	.	.	PUNCT
eurjchem-2654	65	1	the	the	DET
eurjchem-2654	65	2	docking	docking	NOUN
eurjchem-2654	65	3	of	of	ADP
eurjchem-2654	65	4	these	these	DET
eurjchem-2654	65	5	molecules	molecule	NOUN
eurjchem-2654	65	6	and	and	CCONJ
eurjchem-2654	65	7	afatinib	afatinib	NOUN
eurjchem-2654	65	8	was	be	AUX
eurjchem-2654	65	9	performed	perform	VERB
eurjchem-2654	65	10	with	with	ADP
eurjchem-2654	65	11	the	the	DET
eurjchem-2654	65	12	methyltransferase	methyltransferase	NOUN
eurjchem-2654	65	13	enzyme	enzyme	NOUN
eurjchem-2654	65	14	of	of	ADP
eurjchem-2654	65	15	the	the	DET
eurjchem-2654	65	16	zika	zika	X
eurjchem-2654	65	17	virus	virus	NOUN
eurjchem-2654	65	18	,	,	PUNCT
eurjchem-2654	65	19	and	and	CCONJ
eurjchem-2654	65	20	the	the	DET
eurjchem-2654	65	21	best	well	ADV
eurjchem-2654	65	22	-	-	PUNCT
eurjchem-2654	65	23	docked	dock	VERB
eurjchem-2654	65	24	poses	pose	NOUN
eurjchem-2654	65	25	were	be	AUX
eurjchem-2654	65	26	further	far	ADV
eurjchem-2654	65	27	analyzed	analyze	VERB
eurjchem-2654	65	28	using	use	VERB
eurjchem-2654	65	29	molecular	molecular	ADJ
eurjchem-2654	65	30	dynamics	dynamic	NOUN
eurjchem-2654	65	31	simulation	simulation	NOUN
eurjchem-2654	65	32	.	.	PUNCT
eurjchem-2654	66	1	theoretical	theoretical	ADJ
eurjchem-2654	66	2	calculations	calculation	NOUN
eurjchem-2654	66	3	,	,	PUNCT
eurjchem-2654	66	4	such	such	ADJ
eurjchem-2654	66	5	as	as	ADP
eurjchem-2654	66	6	geometry	geometry	NOUN
eurjchem-2654	66	7	optimizations	optimization	NOUN
eurjchem-2654	66	8	,	,	PUNCT
eurjchem-2654	66	9	homo	homo	NOUN
eurjchem-2654	66	10	-	-	PUNCT
eurjchem-2654	66	11	lumo	lumo	NOUN
eurjchem-2654	66	12	analysis	analysis	NOUN
eurjchem-2654	66	13	,	,	PUNCT
eurjchem-2654	66	14	and	and	CCONJ
eurjchem-2654	66	15	infrared	infrared	ADJ
eurjchem-2654	66	16	(	(	PUNCT
eurjchem-2654	66	17	ir	ir	NOUN
eurjchem-2654	66	18	)	)	PUNCT
eurjchem-2654	66	19	spectral	spectral	ADJ
eurjchem-2654	66	20	assignments	assignment	NOUN
eurjchem-2654	66	21	,	,	PUNCT
eurjchem-2654	66	22	play	play	VERB
eurjchem-2654	66	23	a	a	DET
eurjchem-2654	66	24	crucial	crucial	ADJ
eurjchem-2654	66	25	role	role	NOUN
eurjchem-2654	66	26	in	in	ADP
eurjchem-2654	66	27	the	the	DET
eurjchem-2654	66	28	development	development	NOUN
eurjchem-2654	66	29	of	of	ADP
eurjchem-2654	66	30	anti	anti	ADJ
eurjchem-2654	66	31	-	-	ADJ
eurjchem-2654	66	32	zika	zika	ADJ
eurjchem-2654	66	33	virus	virus	NOUN
eurjchem-2654	66	34	(	(	PUNCT
eurjchem-2654	66	35	zikv	zikv	NOUN
eurjchem-2654	66	36	)	)	PUNCT
eurjchem-2654	66	37	drugs	drug	NOUN
eurjchem-2654	66	38	by	by	ADP
eurjchem-2654	66	39	providing	provide	VERB
eurjchem-2654	66	40	fundamental	fundamental	ADJ
eurjchem-2654	66	41	insights	insight	NOUN
eurjchem-2654	66	42	into	into	ADP
eurjchem-2654	66	43	the	the	DET
eurjchem-2654	66	44	molecular	molecular	ADJ
eurjchem-2654	66	45	properties	property	NOUN
eurjchem-2654	66	46	,	,	PUNCT
eurjchem-2654	66	47	reactivity	reactivity	NOUN
eurjchem-2654	66	48	,	,	PUNCT
eurjchem-2654	66	49	and	and	CCONJ
eurjchem-2654	66	50	stability	stability	NOUN
eurjchem-2654	66	51	of	of	ADP
eurjchem-2654	66	52	potential	potential	ADJ
eurjchem-2654	66	53	drug	drug	NOUN
eurjchem-2654	66	54	candidates	candidate	NOUN
eurjchem-2654	66	55	.	.	PUNCT
eurjchem-2654	67	1	here	here	ADV
eurjchem-2654	67	2	is	be	AUX
eurjchem-2654	67	3	how	how	SCONJ
eurjchem-2654	67	4	these	these	DET
eurjchem-2654	67	5	calculations	calculation	NOUN
eurjchem-2654	67	6	contribute	contribute	VERB
eurjchem-2654	67	7	:	:	PUNCT
eurjchem-2654	67	8	molecular	molecular	ADJ
eurjchem-2654	67	9	stability	stability	NOUN
eurjchem-2654	67	10	and	and	CCONJ
eurjchem-2654	67	11	reactivity	reactivity	NOUN
eurjchem-2654	67	12	.	.	PUNCT
eurjchem-2654	68	1	optimized	optimize	VERB
eurjchem-2654	68	2	geometries	geometry	NOUN
eurjchem-2654	68	3	help	help	AUX
eurjchem-2654	68	4	determine	determine	VERB
eurjchem-2654	68	5	the	the	DET
eurjchem-2654	68	6	most	most	ADV
eurjchem-2654	68	7	stable	stable	ADJ
eurjchem-2654	68	8	conformations	conformation	NOUN
eurjchem-2654	68	9	of	of	ADP
eurjchem-2654	68	10	anti	anti	ADJ
eurjchem-2654	68	11	-	-	ADJ
eurjchem-2654	68	12	zikv	zikv	ADJ
eurjchem-2654	68	13	quinazoline	quinazoline	PROPN
eurjchem-2654	68	14	compounds	compound	NOUN
eurjchem-2654	68	15	.	.	PUNCT
eurjchem-2654	69	1	understanding	understand	VERB
eurjchem-2654	69	2	the	the	DET
eurjchem-2654	69	3	lengths	length	NOUN
eurjchem-2654	69	4	,	,	PUNCT
eurjchem-2654	69	5	angles	angle	NOUN
eurjchem-2654	69	6	,	,	PUNCT
eurjchem-2654	69	7	and	and	CCONJ
eurjchem-2654	69	8	electronic	electronic	ADJ
eurjchem-2654	69	9	distribution	distribution	NOUN
eurjchem-2654	69	10	of	of	ADP
eurjchem-2654	69	11	bonds	bond	NOUN
eurjchem-2654	69	12	helps	help	VERB
eurjchem-2654	69	13	predict	predict	VERB
eurjchem-2654	69	14	interactions	interaction	NOUN
eurjchem-2654	69	15	with	with	ADP
eurjchem-2654	69	16	viral	viral	ADJ
eurjchem-2654	69	17	proteins	protein	NOUN
eurjchem-2654	69	18	or	or	CCONJ
eurjchem-2654	69	19	nucleic	nucleic	ADJ
eurjchem-2654	69	20	acids	acid	NOUN
eurjchem-2654	69	21	.	.	PUNCT
eurjchem-2654	70	1	the	the	DET
eurjchem-2654	70	2	energies	energy	NOUN
eurjchem-2654	70	3	of	of	ADP
eurjchem-2654	70	4	homo	homo	NOUN
eurjchem-2654	70	5	(	(	PUNCT
eurjchem-2654	70	6	highest	highest	ADV
eurjchem-2654	70	7	occupied	occupy	VERB
eurjchem-2654	70	8	molecular	molecular	ADJ
eurjchem-2654	70	9	orbital	orbital	NOUN
eurjchem-2654	70	10	)	)	PUNCT
eurjchem-2654	70	11	and	and	CCONJ
eurjchem-2654	70	12	lumo	lumo	NOUN
eurjchem-2654	70	13	(	(	PUNCT
eurjchem-2654	70	14	lowest	lowest	ADV
eurjchem-2654	70	15	unoccupied	unoccupied	ADJ
eurjchem-2654	70	16	molecular	molecular	ADJ
eurjchem-2654	70	17	orbital	orbital	NOUN
eurjchem-2654	70	18	)	)	PUNCT
eurjchem-2654	70	19	indicate	indicate	VERB
eurjchem-2654	70	20	the	the	DET
eurjchem-2654	70	21	electronic	electronic	ADJ
eurjchem-2654	70	22	properties	property	NOUN
eurjchem-2654	70	23	of	of	ADP
eurjchem-2654	70	24	the	the	DET
eurjchem-2654	70	25	molecule	molecule	NOUN
eurjchem-2654	70	26	.	.	PUNCT
eurjchem-2654	71	1	a	a	DET
eurjchem-2654	71	2	lower	low	ADJ
eurjchem-2654	71	3	homo	homo	NOUN
eurjchem-2654	71	4	-	-	PUNCT
eurjchem-2654	71	5	lumo	lumo	NOUN
eurjchem-2654	71	6	gap	gap	NOUN
eurjchem-2654	71	7	suggests	suggest	VERB
eurjchem-2654	71	8	high	high	ADJ
eurjchem-2654	71	9	reactivity	reactivity	NOUN
eurjchem-2654	71	10	,	,	PUNCT
eurjchem-2654	71	11	which	which	PRON
eurjchem-2654	71	12	may	may	AUX
eurjchem-2654	71	13	enhance	enhance	VERB
eurjchem-2654	71	14	binding	bind	VERB
eurjchem-2654	71	15	to	to	ADP
eurjchem-2654	71	16	viral	viral	ADJ
eurjchem-2654	71	17	targets	target	NOUN
eurjchem-2654	71	18	.	.	PUNCT
eurjchem-2654	72	1	frontier	frontier	NOUN
eurjchem-2654	72	2	molecular	molecular	ADJ
eurjchem-2654	72	3	orbital	orbital	ADJ
eurjchem-2654	72	4	distributions	distribution	NOUN
eurjchem-2654	72	5	help	help	VERB
eurjchem-2654	72	6	predict	predict	VERB
eurjchem-2654	72	7	sites	site	NOUN
eurjchem-2654	72	8	for	for	ADP
eurjchem-2654	72	9	electrophilic	electrophilic	ADJ
eurjchem-2654	72	10	and	and	CCONJ
eurjchem-2654	72	11	nucleophilic	nucleophilic	ADJ
eurjchem-2654	72	12	attacks	attack	NOUN
eurjchem-2654	72	13	,	,	PUNCT
eurjchem-2654	72	14	guiding	guide	VERB
eurjchem-2654	72	15	modifications	modification	NOUN
eurjchem-2654	72	16	for	for	ADP
eurjchem-2654	72	17	improved	improved	ADJ
eurjchem-2654	72	18	bioactivity	bioactivity	NOUN
eurjchem-2654	72	19	.	.	PUNCT
eurjchem-2654	73	1	ir	ir	PROPN
eurjchem-2654	73	2	spectral	spectral	ADJ
eurjchem-2654	73	3	analysis	analysis	NOUN
eurjchem-2654	73	4	provides	provide	VERB
eurjchem-2654	73	5	characteristic	characteristic	ADJ
eurjchem-2654	73	6	vibrational	vibrational	ADJ
eurjchem-2654	73	7	frequencies	frequency	NOUN
eurjchem-2654	73	8	,	,	PUNCT
eurjchem-2654	73	9	aiding	aid	VERB
eurjchem-2654	73	10	in	in	ADP
eurjchem-2654	73	11	structural	structural	ADJ
eurjchem-2654	73	12	confirmation	confirmation	NOUN
eurjchem-2654	73	13	and	and	CCONJ
eurjchem-2654	73	14	comparison	comparison	NOUN
eurjchem-2654	73	15	with	with	ADP
eurjchem-2654	73	16	experimental	experimental	ADJ
eurjchem-2654	73	17	data	datum	NOUN
eurjchem-2654	73	18	.	.	PUNCT
eurjchem-2654	74	1	the	the	DET
eurjchem-2654	74	2	identification	identification	NOUN
eurjchem-2654	74	3	of	of	ADP
eurjchem-2654	74	4	functional	functional	ADJ
eurjchem-2654	74	5	groups	group	NOUN
eurjchem-2654	74	6	helps	help	VERB
eurjchem-2654	74	7	assess	assess	VERB
eurjchem-2654	74	8	interactions	interaction	NOUN
eurjchem-2654	74	9	with	with	ADP
eurjchem-2654	74	10	biological	biological	ADJ
eurjchem-2654	74	11	targets	target	NOUN
eurjchem-2654	74	12	,	,	PUNCT
eurjchem-2654	74	13	such	such	ADJ
eurjchem-2654	74	14	as	as	ADP
eurjchem-2654	74	15	hydrogen	hydrogen	NOUN
eurjchem-2654	74	16	bonding	bonding	NOUN
eurjchem-2654	74	17	with	with	ADP
eurjchem-2654	74	18	zikv	zikv	NOUN
eurjchem-2654	74	19	proteins	protein	NOUN
eurjchem-2654	74	20	.	.	PUNCT
eurjchem-2654	75	1	molecular	molecular	ADJ
eurjchem-2654	75	2	descriptors	descriptor	NOUN
eurjchem-2654	75	3	from	from	ADP
eurjchem-2654	75	4	dft	dft	PROPN
eurjchem-2654	75	5	calculations	calculation	NOUN
eurjchem-2654	75	6	assist	assist	VERB
eurjchem-2654	75	7	in	in	ADP
eurjchem-2654	75	8	screening	screen	VERB
eurjchem-2654	75	9	for	for	ADP
eurjchem-2654	75	10	drug	drug	NOUN
eurjchem-2654	75	11	similarity	similarity	NOUN
eurjchem-2654	75	12	and	and	CCONJ
eurjchem-2654	75	13	admet	admet	PROPN
eurjchem-2654	75	14	(	(	PUNCT
eurjchem-2654	75	15	absorption	absorption	NOUN
eurjchem-2654	75	16	,	,	PUNCT
eurjchem-2654	75	17	distribution	distribution	NOUN
eurjchem-2654	75	18	,	,	PUNCT
eurjchem-2654	75	19	metabolism	metabolism	NOUN
eurjchem-2654	75	20	,	,	PUNCT
eurjchem-2654	75	21	excretion	excretion	NOUN
eurjchem-2654	75	22	,	,	PUNCT
eurjchem-2654	75	23	and	and	CCONJ
eurjchem-2654	75	24	toxicity	toxicity	NOUN
eurjchem-2654	75	25	)	)	PUNCT
eurjchem-2654	75	26	properties	property	NOUN
eurjchem-2654	75	27	.	.	PUNCT
eurjchem-2654	76	1	molecular	molecular	ADJ
eurjchem-2654	76	2	docking	docking	NOUN
eurjchem-2654	76	3	provides	provide	VERB
eurjchem-2654	76	4	a	a	DET
eurjchem-2654	76	5	fast	fast	ADJ
eurjchem-2654	76	6	and	and	CCONJ
eurjchem-2654	76	7	effective	effective	ADJ
eurjchem-2654	76	8	way	way	NOUN
eurjchem-2654	76	9	to	to	PART
eurjchem-2654	76	10	predict	predict	VERB
eurjchem-2654	76	11	initial	initial	ADJ
eurjchem-2654	76	12	drug	drug	NOUN
eurjchem-2654	76	13	-	-	PUNCT
eurjchem-2654	76	14	enzyme	enzyme	NOUN
eurjchem-2654	76	15	interactions	interaction	NOUN
eurjchem-2654	76	16	,	,	PUNCT
eurjchem-2654	76	17	while	while	SCONJ
eurjchem-2654	76	18	md	md	PROPN
eurjchem-2654	76	19	simulations	simulation	NOUN
eurjchem-2654	76	20	refine	refine	VERB
eurjchem-2654	76	21	these	these	DET
eurjchem-2654	76	22	predictions	prediction	NOUN
eurjchem-2654	76	23	by	by	ADP
eurjchem-2654	76	24	considering	consider	VERB
eurjchem-2654	76	25	dynamic	dynamic	ADJ
eurjchem-2654	76	26	and	and	CCONJ
eurjchem-2654	76	27	environmental	environmental	ADJ
eurjchem-2654	76	28	effects	effect	NOUN
eurjchem-2654	76	29	.	.	PUNCT
eurjchem-2654	77	1	the	the	DET
eurjchem-2654	77	2	combined	combine	VERB
eurjchem-2654	77	3	approach	approach	NOUN
eurjchem-2654	77	4	enhances	enhance	VERB
eurjchem-2654	77	5	the	the	DET
eurjchem-2654	77	6	accuracy	accuracy	NOUN
eurjchem-2654	77	7	of	of	ADP
eurjchem-2654	77	8	drug	drug	NOUN
eurjchem-2654	77	9	design	design	NOUN
eurjchem-2654	77	10	,	,	PUNCT
eurjchem-2654	77	11	leading	lead	VERB
eurjchem-2654	77	12	to	to	ADP
eurjchem-2654	77	13	the	the	DET
eurjchem-2654	77	14	development	development	NOUN
eurjchem-2654	77	15	of	of	ADP
eurjchem-2654	77	16	more	more	ADV
eurjchem-2654	77	17	effective	effective	ADJ
eurjchem-2654	77	18	and	and	CCONJ
eurjchem-2654	77	19	specific	specific	ADJ
eurjchem-2654	77	20	therapeutics	therapeutic	NOUN
eurjchem-2654	77	21	.	.	PUNCT
eurjchem-2654	78	1	by	by	ADP
eurjchem-2654	78	2	integrating	integrate	VERB
eurjchem-2654	78	3	these	these	DET
eurjchem-2654	78	4	computational	computational	ADJ
eurjchem-2654	78	5	approaches	approach	NOUN
eurjchem-2654	78	6	,	,	PUNCT
eurjchem-2654	78	7	researchers	researcher	NOUN
eurjchem-2654	78	8	can	can	AUX
eurjchem-2654	78	9	design	design	VERB
eurjchem-2654	78	10	more	more	ADV
eurjchem-2654	78	11	effective	effective	ADJ
eurjchem-2654	78	12	anti	anti	ADJ
eurjchem-2654	78	13	-	-	ADJ
eurjchem-2654	78	14	zikv	zikv	ADJ
eurjchem-2654	78	15	drugs	drug	NOUN
eurjchem-2654	78	16	with	with	ADP
eurjchem-2654	78	17	optimized	optimize	VERB
eurjchem-2654	78	18	electronic	electronic	ADJ
eurjchem-2654	78	19	and	and	CCONJ
eurjchem-2654	78	20	structural	structural	ADJ
eurjchem-2654	78	21	properties	property	NOUN
eurjchem-2654	78	22	,	,	PUNCT
eurjchem-2654	78	23	reducing	reduce	VERB
eurjchem-2654	78	24	the	the	DET
eurjchem-2654	78	25	need	need	NOUN
eurjchem-2654	78	26	for	for	ADP
eurjchem-2654	78	27	costly	costly	ADJ
eurjchem-2654	78	28	and	and	CCONJ
eurjchem-2654	78	29	timeconsuming	timeconsuming	ADJ
eurjchem-2654	78	30	experimental	experimental	ADJ
eurjchem-2654	78	31	trials	trial	NOUN
eurjchem-2654	78	32	.	.	PUNCT
eurjchem-2654	79	1	2	2	X
eurjchem-2654	79	2	.	.	X
eurjchem-2654	79	3	experimental	experimental	ADJ
eurjchem-2654	79	4	optimizations	optimization	NOUN
eurjchem-2654	79	5	of	of	ADP
eurjchem-2654	79	6	the	the	DET
eurjchem-2654	79	7	compounds	compound	NOUN
eurjchem-2654	79	8	in	in	ADP
eurjchem-2654	79	9	their	their	PRON
eurjchem-2654	79	10	gaseous	gaseous	ADJ
eurjchem-2654	79	11	states	state	NOUN
eurjchem-2654	79	12	were	be	AUX
eurjchem-2654	79	13	performed	perform	VERB
eurjchem-2654	79	14	using	use	VERB
eurjchem-2654	79	15	becke	becke	NOUN
eurjchem-2654	79	16	’s	’s	PART
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eurjchem-2654	80	2	25	25	NUM
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eurjchem-2654	81	60	-	-	PUNCT
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eurjchem-2654	82	8	-	-	PUNCT
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eurjchem-2654	82	288	-	-	PUNCT
eurjchem-2654	82	289	n46	n46	NOUN
eurjchem-2654	82	290	1.411	1.411	NUM
eurjchem-2654	82	291	c10	c10	VERB
eurjchem-2654	82	292	-	-	PUNCT
eurjchem-2654	82	293	h22	h22	PROPN
eurjchem-2654	82	294	1.083	1.083	NUM
eurjchem-2654	82	295	c10	c10	VERB
eurjchem-2654	82	296	-	-	PUNCT
eurjchem-2654	82	297	h24	h24	NUM
eurjchem-2654	82	298	1.083	1.083	NUM
eurjchem-2654	82	299	c12	c12	PROPN
eurjchem-2654	82	300	-	-	PUNCT
eurjchem-2654	82	301	h30	h30	NOUN
eurjchem-2654	82	302	1.079	1.079	NUM
eurjchem-2654	82	303	c10	c10	PROPN
eurjchem-2654	82	304	-	-	PUNCT
eurjchem-2654	82	305	n37	n37	NOUN
eurjchem-2654	82	306	1.365	1.365	NUM
eurjchem-2654	82	307	c10	c10	VERB
eurjchem-2654	82	308	-	-	PUNCT
eurjchem-2654	82	309	n36	n36	NOUN
eurjchem-2654	82	310	1.366	1.366	NUM
eurjchem-2654	82	311	c13	c13	PROPN
eurjchem-2654	82	312	-	-	PUNCT
eurjchem-2654	82	313	c14	c14	PROPN
eurjchem-2654	82	314	1.41	1.41	NUM
eurjchem-2654	82	315	c10	c10	PROPN
eurjchem-2654	82	316	-	-	PUNCT
eurjchem-2654	82	317	n39	n39	PROPN
eurjchem-2654	82	318	1.324	1.324	NUM
eurjchem-2654	82	319	c10	c10	PROPN
eurjchem-2654	82	320	-	-	PUNCT
eurjchem-2654	82	321	n39	n39	PROPN
eurjchem-2654	82	322	1.324	1.324	NUM
eurjchem-2654	82	323	c13	c13	NOUN
eurjchem-2654	82	324	-	-	PUNCT
eurjchem-2654	82	325	h28	h28	NOUN
eurjchem-2654	82	326	1.078	1.078	NUM
eurjchem-2654	82	327	c11	c11	NOUN
eurjchem-2654	82	328	-	-	PUNCT
eurjchem-2654	82	329	c12	c12	NOUN
eurjchem-2654	82	330	1.431	1.431	NUM
eurjchem-2654	82	331	c11	c11	NOUN
eurjchem-2654	82	332	-	-	PUNCT
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eurjchem-2654	82	334	1.431	1.431	NUM
eurjchem-2654	82	335	c14	c14	NOUN
eurjchem-2654	82	336	-	-	PUNCT
eurjchem-2654	82	337	c15	c15	NOUN
eurjchem-2654	82	338	1.486	1.486	NUM
eurjchem-2654	82	339	c11	c11	NOUN
eurjchem-2654	82	340	-	-	PUNCT
eurjchem-2654	82	341	n38	n38	NOUN
eurjchem-2654	82	342	1.424	1.424	NUM
eurjchem-2654	82	343	c11	c11	NOUN
eurjchem-2654	82	344	-	-	PUNCT
eurjchem-2654	82	345	n38	n38	NOUN
eurjchem-2654	82	346	1.423	1.423	NUM
eurjchem-2654	82	347	c14	c14	NOUN
eurjchem-2654	82	348	-	-	PUNCT
eurjchem-2654	82	349	c16	c16	PROPN
eurjchem-2654	82	350	1.401	1.401	NUM
eurjchem-2654	82	351	c12	c12	NOUN
eurjchem-2654	82	352	-	-	PUNCT
eurjchem-2654	82	353	o40	o40	NOUN
eurjchem-2654	82	354	1.373	1.373	NUM
eurjchem-2654	82	355	c12	c12	NOUN
eurjchem-2654	82	356	-	-	PUNCT
eurjchem-2654	82	357	o40	o40	NOUN
eurjchem-2654	82	358	1.373	1.373	NUM
eurjchem-2654	82	359	c15	c15	NOUN
eurjchem-2654	82	360	-	-	PUNCT
eurjchem-2654	82	361	c19	c19	NOUN
eurjchem-2654	82	362	1.410	1.410	NUM
eurjchem-2654	82	363	c13	c13	PROPN
eurjchem-2654	82	364	-	-	PUNCT
eurjchem-2654	82	365	c15	c15	PROPN
eurjchem-2654	82	366	1.389	1.389	NUM
eurjchem-2654	82	367	c13	c13	NOUN
eurjchem-2654	82	368	-	-	PUNCT
eurjchem-2654	82	369	c15	c15	PROPN
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eurjchem-2654	82	371	c15	c15	NOUN
eurjchem-2654	82	372	-	-	PUNCT
eurjchem-2654	82	373	c20	c20	NOUN
eurjchem-2654	82	374	1.410	1.410	NUM
eurjchem-2654	82	375	c13	c13	PROPN
eurjchem-2654	82	376	-	-	PUNCT
eurjchem-2654	82	377	h23	h23	PROPN
eurjchem-2654	82	378	1.078	1.078	NUM
eurjchem-2654	82	379	c13	c13	PROPN
eurjchem-2654	82	380	-	-	PUNCT
eurjchem-2654	82	381	h25	h25	PROPN
eurjchem-2654	82	382	1.078	1.078	NUM
eurjchem-2654	82	383	c16	c16	NOUN
eurjchem-2654	82	384	-	-	PUNCT
eurjchem-2654	82	385	c18	c18	NOUN
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eurjchem-2654	82	387	c14	c14	NOUN
eurjchem-2654	82	388	-	-	PUNCT
eurjchem-2654	82	389	c17	c17	NOUN
eurjchem-2654	82	390	1.394	1.394	NUM
eurjchem-2654	82	391	c14	c14	NOUN
eurjchem-2654	82	392	-	-	PUNCT
eurjchem-2654	82	393	c17	c17	NOUN
eurjchem-2654	82	394	1.392	1.392	NUM
eurjchem-2654	82	395	c16	c16	NOUN
eurjchem-2654	82	396	-	-	PUNCT
eurjchem-2654	82	397	f26	f26	ADP
eurjchem-2654	82	398	1.399	1.399	NUM
eurjchem-2654	82	399	c14	c14	NOUN
eurjchem-2654	82	400	-	-	PUNCT
eurjchem-2654	82	401	h24	h24	PROPN
eurjchem-2654	82	402	1.086	1.086	NUM
eurjchem-2654	82	403	c14	c14	NOUN
eurjchem-2654	82	404	-	-	PUNCT
eurjchem-2654	82	405	h26	h26	PROPN
eurjchem-2654	82	406	1.086	1.086	NUM
eurjchem-2654	82	407	c17	c17	NOUN
eurjchem-2654	82	408	-	-	PUNCT
eurjchem-2654	82	409	c18	c18	NOUN
eurjchem-2654	82	410	1.391	1.391	NUM
eurjchem-2654	82	411	c15	c15	NOUN
eurjchem-2654	82	412	-	-	PUNCT
eurjchem-2654	82	413	c16	c16	PROPN
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eurjchem-2654	82	415	c15	c15	PROPN
eurjchem-2654	82	416	-	-	PUNCT
eurjchem-2654	82	417	c16	c16	PROPN
eurjchem-2654	82	418	1.388	1.388	NUM
eurjchem-2654	82	419	c17	c17	NOUN
eurjchem-2654	82	420	-	-	PUNCT
eurjchem-2654	82	421	h42	h42	NOUN
eurjchem-2654	82	422	1.086	1.086	NUM
eurjchem-2654	82	423	c15	c15	NOUN
eurjchem-2654	82	424	-	-	PUNCT
eurjchem-2654	82	425	f20	f20	NOUN
eurjchem-2654	82	426	1.393	1.393	NUM
eurjchem-2654	82	427	c16	c16	NOUN
eurjchem-2654	82	428	-	-	PUNCT
eurjchem-2654	82	429	c17	c17	NOUN
eurjchem-2654	82	430	1.390	1.390	NUM
eurjchem-2654	82	431	c18	c18	NOUN
eurjchem-2654	82	432	-	-	PUNCT
eurjchem-2654	82	433	h41	h41	PROPN
eurjchem-2654	82	434	1.082	1.082	NUM
eurjchem-2654	82	435	c16	c16	NOUN
eurjchem-2654	82	436	-	-	PUNCT
eurjchem-2654	82	437	c17	c17	NOUN
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eurjchem-2654	82	439	c16	c16	PROPN
eurjchem-2654	82	440	-	-	PUNCT
eurjchem-2654	82	441	f21	f21	PROPN
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eurjchem-2654	82	444	-	-	PUNCT
eurjchem-2654	82	445	c21	c21	PROPN
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eurjchem-2654	82	447	c16	c16	PROPN
eurjchem-2654	82	448	-	-	PUNCT
eurjchem-2654	82	449	h25	h25	PROPN
eurjchem-2654	82	450	1.082	1.082	NUM
eurjchem-2654	82	451	c17	c17	NOUN
eurjchem-2654	82	452	-	-	PUNCT
eurjchem-2654	82	453	h27	h27	PROPN
eurjchem-2654	82	454	1.082	1.082	NUM
eurjchem-2654	82	455	c19	c19	PROPN
eurjchem-2654	82	456	-	-	PUNCT
eurjchem-2654	82	457	h40	h40	PROPN
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eurjchem-2654	82	459	c17	c17	NOUN
eurjchem-2654	82	460	-	-	PUNCT
eurjchem-2654	82	461	h26	h26	PROPN
eurjchem-2654	82	462	1.084	1.084	NUM
eurjchem-2654	82	463	c18	c18	NOUN
eurjchem-2654	82	464	-	-	PUNCT
eurjchem-2654	82	465	c19	c19	PROPN
eurjchem-2654	82	466	1.447	1.447	NUM
eurjchem-2654	82	467	c20	c20	NOUN
eurjchem-2654	82	468	-	-	PUNCT
eurjchem-2654	82	469	c23	c23	PROPN
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eurjchem-2654	82	471	c18	c18	PROPN
eurjchem-2654	82	472	-	-	PUNCT
eurjchem-2654	82	473	c19	c19	PROPN
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eurjchem-2654	82	475	c19	c19	NOUN
eurjchem-2654	82	476	-	-	PUNCT
eurjchem-2654	82	477	n38	n38	NOUN
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eurjchem-2654	82	479	c20	c20	NOUN
eurjchem-2654	82	480	-	-	PUNCT
eurjchem-2654	82	481	h39	h39	PROPN
eurjchem-2654	82	482	1.081	1.081	NUM
eurjchem-2654	82	483	c19	c19	NOUN
eurjchem-2654	82	484	-	-	PUNCT
eurjchem-2654	82	485	n38	n38	NOUN
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eurjchem-2654	82	487	c19	c19	NOUN
eurjchem-2654	82	488	-	-	PUNCT
eurjchem-2654	82	489	041	041	NUM
eurjchem-2654	82	490	1.246	1.246	NUM
eurjchem-2654	82	491	c21	c21	NOUN
eurjchem-2654	82	492	-	-	PUNCT
eurjchem-2654	82	493	c22	c22	PROPN
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eurjchem-2654	82	495	c19	c19	NOUN
eurjchem-2654	82	496	-	-	PUNCT
eurjchem-2654	82	497	o41	o41	NOUN
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eurjchem-2654	82	499	h28	h28	NOUN
eurjchem-2654	82	500	-	-	PUNCT
eurjchem-2654	82	501	n37	n37	NOUN
eurjchem-2654	82	502	1.008	1.008	NUM
eurjchem-2654	82	503	c21	c21	NOUN
eurjchem-2654	82	504	-	-	PUNCT
eurjchem-2654	82	505	h38	h38	NOUN
eurjchem-2654	82	506	1.083	1.083	NUM
eurjchem-2654	82	507	h27	h27	NOUN
eurjchem-2654	82	508	-	-	PUNCT
eurjchem-2654	82	509	n36	n36	NOUN
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eurjchem-2654	82	511	h29	h29	NOUN
eurjchem-2654	82	512	-	-	PUNCT
eurjchem-2654	82	513	n38	n38	NOUN
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eurjchem-2654	82	515	c22	c22	PROPN
eurjchem-2654	82	516	-	-	PUNCT
eurjchem-2654	82	517	c23	c23	PROPN
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eurjchem-2654	82	520	-	-	PUNCT
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eurjchem-2654	82	523	c22	c22	PROPN
eurjchem-2654	82	524	-	-	PUNCT
eurjchem-2654	82	525	f25	f25	PROPN
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eurjchem-2654	83	1	c23	c23	PROPN
eurjchem-2654	83	2	-	-	PUNCT
eurjchem-2654	83	3	h37	h37	PROPN
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eurjchem-2654	83	5	c24	c24	NOUN
eurjchem-2654	83	6	-	-	PUNCT
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eurjchem-2654	83	9	c25	c25	PROPN
eurjchem-2654	83	10	-	-	PUNCT
eurjchem-2654	83	11	h35	h35	PROPN
eurjchem-2654	83	12	1.096	1.096	NUM
eurjchem-2654	83	13	c24	c24	NOUN
eurjchem-2654	83	14	-	-	PUNCT
eurjchem-2654	83	15	h36	h36	NOUN
eurjchem-2654	83	16	1.096	1.096	NUM
eurjchem-2654	83	17	h32	h32	NOUN
eurjchem-2654	83	18	-	-	PUNCT
eurjchem-2654	83	19	n43	n43	ADJ
eurjchem-2654	83	20	1.007	1.007	NUM
eurjchem-2654	83	21	h33	h33	NOUN
eurjchem-2654	83	22	-	-	PUNCT
eurjchem-2654	83	23	n46	n46	NOUN
eurjchem-2654	83	24	1.011	1.011	NUM
eurjchem-2654	83	25	initial	initial	ADJ
eurjchem-2654	83	26	molecular	molecular	ADJ
eurjchem-2654	83	27	geometries	geometry	NOUN
eurjchem-2654	83	28	of	of	ADP
eurjchem-2654	83	29	the	the	DET
eurjchem-2654	83	30	compounds	compound	NOUN
eurjchem-2654	83	31	were	be	AUX
eurjchem-2654	83	32	obtained	obtain	VERB
eurjchem-2654	83	33	using	use	VERB
eurjchem-2654	83	34	gaussview	gaussview	NOUN
eurjchem-2654	83	35	software	software	NOUN
eurjchem-2654	83	36	[	[	X
eurjchem-2654	83	37	27	27	NUM
eurjchem-2654	83	38	]	]	PUNCT
eurjchem-2654	83	39	,	,	PUNCT
eurjchem-2654	83	40	and	and	CCONJ
eurjchem-2654	83	41	subsequent	subsequent	ADJ
eurjchem-2654	83	42	optimizations	optimization	NOUN
eurjchem-2654	83	43	were	be	AUX
eurjchem-2654	83	44	performed	perform	VERB
eurjchem-2654	83	45	to	to	PART
eurjchem-2654	83	46	produce	produce	VERB
eurjchem-2654	83	47	accurate	accurate	ADJ
eurjchem-2654	83	48	and	and	CCONJ
eurjchem-2654	83	49	reliable	reliable	ADJ
eurjchem-2654	83	50	structures	structure	NOUN
eurjchem-2654	83	51	.	.	PUNCT
eurjchem-2654	84	1	the	the	DET
eurjchem-2654	84	2	absence	absence	NOUN
eurjchem-2654	84	3	of	of	ADP
eurjchem-2654	84	4	imaginary	imaginary	ADJ
eurjchem-2654	84	5	frequencies	frequency	NOUN
eurjchem-2654	84	6	was	be	AUX
eurjchem-2654	84	7	ensured	ensure	VERB
eurjchem-2654	84	8	for	for	ADP
eurjchem-2654	84	9	each	each	DET
eurjchem-2654	84	10	optimized	optimize	VERB
eurjchem-2654	84	11	structure	structure	NOUN
eurjchem-2654	84	12	[	[	X
eurjchem-2654	84	13	28	28	NUM
eurjchem-2654	84	14	]	]	PUNCT
eurjchem-2654	84	15	.	.	PUNCT
eurjchem-2654	85	1	the	the	DET
eurjchem-2654	85	2	optimized	optimize	VERB
eurjchem-2654	85	3	parameters	parameter	NOUN
eurjchem-2654	85	4	were	be	AUX
eurjchem-2654	85	5	then	then	ADV
eurjchem-2654	85	6	used	use	VERB
eurjchem-2654	85	7	for	for	ADP
eurjchem-2654	85	8	detailed	detailed	ADJ
eurjchem-2654	85	9	calculations	calculation	NOUN
eurjchem-2654	85	10	of	of	ADP
eurjchem-2654	85	11	the	the	DET
eurjchem-2654	85	12	electronic	electronic	ADJ
eurjchem-2654	85	13	structure	structure	NOUN
eurjchem-2654	85	14	.	.	PUNCT
eurjchem-2654	86	1	various	various	ADJ
eurjchem-2654	86	2	molecular	molecular	ADJ
eurjchem-2654	86	3	properties	property	NOUN
eurjchem-2654	86	4	were	be	AUX
eurjchem-2654	86	5	investigated	investigate	VERB
eurjchem-2654	86	6	,	,	PUNCT
eurjchem-2654	86	7	including	include	VERB
eurjchem-2654	86	8	mulliken	mulliken	NOUN
eurjchem-2654	86	9	charges	charge	NOUN
eurjchem-2654	86	10	,	,	PUNCT
eurjchem-2654	86	11	dipole	dipole	NOUN
eurjchem-2654	86	12	moments	moment	NOUN
eurjchem-2654	86	13	,	,	PUNCT
eurjchem-2654	86	14	molecular	molecular	ADJ
eurjchem-2654	86	15	electrostatic	electrostatic	ADJ
eurjchem-2654	86	16	potential	potential	NOUN
eurjchem-2654	86	17	(	(	PUNCT
eurjchem-2654	86	18	mep	mep	PROPN
eurjchem-2654	86	19	)	)	PUNCT
eurjchem-2654	86	20	surfaces	surface	NOUN
eurjchem-2654	86	21	,	,	PUNCT
eurjchem-2654	86	22	infrared	infrared	ADJ
eurjchem-2654	86	23	(	(	PUNCT
eurjchem-2654	86	24	ir	ir	NOUN
eurjchem-2654	86	25	)	)	PUNCT
eurjchem-2654	86	26	frequencies	frequency	NOUN
eurjchem-2654	86	27	,	,	PUNCT
eurjchem-2654	86	28	highestoccupied	highestoccupie	VERB
eurjchem-2654	86	29	to	to	PART
eurjchem-2654	86	30	lowest	low	ADJ
eurjchem-2654	86	31	unoccupied	unoccupied	ADJ
eurjchem-2654	86	32	molecular	molecular	ADJ
eurjchem-2654	86	33	orbital	orbital	ADJ
eurjchem-2654	86	34	(	(	PUNCT
eurjchem-2654	86	35	homolumo	homolumo	ADJ
eurjchem-2654	86	36	)	)	PUNCT
eurjchem-2654	86	37	gaps	gap	NOUN
eurjchem-2654	86	38	,	,	PUNCT
eurjchem-2654	86	39	and	and	CCONJ
eurjchem-2654	86	40	thermodynamic	thermodynamic	ADJ
eurjchem-2654	86	41	properties	property	NOUN
eurjchem-2654	86	42	of	of	ADP
eurjchem-2654	86	43	the	the	DET
eurjchem-2654	86	44	compounds	compound	NOUN
eurjchem-2654	86	45	in	in	ADP
eurjchem-2654	86	46	their	their	PRON
eurjchem-2654	86	47	ground	ground	NOUN
eurjchem-2654	86	48	states	state	NOUN
eurjchem-2654	86	49	.	.	PUNCT
eurjchem-2654	87	1	all	all	DET
eurjchem-2654	87	2	calculations	calculation	NOUN
eurjchem-2654	87	3	were	be	AUX
eurjchem-2654	87	4	carried	carry	VERB
eurjchem-2654	87	5	out	out	ADP
eurjchem-2654	87	6	at	at	ADP
eurjchem-2654	87	7	the	the	DET
eurjchem-2654	87	8	b3lyp/6	b3lyp/6	NOUN
eurjchem-2654	87	9	-	-	PUNCT
eurjchem-2654	87	10	31	31	NUM
eurjchem-2654	87	11	g	g	SYM
eurjchem-2654	87	12	*	*	NOUN
eurjchem-2654	87	13	*	*	NOUN
eurjchem-2654	87	14	level	level	NOUN
eurjchem-2654	87	15	of	of	ADP
eurjchem-2654	87	16	theory	theory	NOUN
eurjchem-2654	87	17	,	,	PUNCT
eurjchem-2654	87	18	ensuring	ensure	VERB
eurjchem-2654	87	19	a	a	DET
eurjchem-2654	87	20	consistent	consistent	ADJ
eurjchem-2654	87	21	and	and	CCONJ
eurjchem-2654	87	22	rigorous	rigorous	ADJ
eurjchem-2654	87	23	approach	approach	NOUN
eurjchem-2654	87	24	.	.	PUNCT
eurjchem-2654	88	1	the	the	DET
eurjchem-2654	88	2	study	study	NOUN
eurjchem-2654	88	3	provides	provide	VERB
eurjchem-2654	88	4	valuable	valuable	ADJ
eurjchem-2654	88	5	insights	insight	NOUN
eurjchem-2654	88	6	into	into	ADP
eurjchem-2654	88	7	the	the	DET
eurjchem-2654	88	8	structural	structural	ADJ
eurjchem-2654	88	9	and	and	CCONJ
eurjchem-2654	88	10	electronic	electronic	ADJ
eurjchem-2654	88	11	characteristics	characteristic	NOUN
eurjchem-2654	88	12	of	of	ADP
eurjchem-2654	88	13	the	the	DET
eurjchem-2654	88	14	compounds	compound	NOUN
eurjchem-2654	88	15	and	and	CCONJ
eurjchem-2654	88	16	offers	offer	VERB
eurjchem-2654	88	17	a	a	DET
eurjchem-2654	88	18	deeper	deep	ADJ
eurjchem-2654	88	19	understanding	understanding	NOUN
eurjchem-2654	88	20	of	of	ADP
eurjchem-2654	88	21	their	their	PRON
eurjchem-2654	88	22	behavior	behavior	NOUN
eurjchem-2654	88	23	in	in	ADP
eurjchem-2654	88	24	the	the	DET
eurjchem-2654	88	25	gaseous	gaseous	ADJ
eurjchem-2654	88	26	phase	phase	NOUN
eurjchem-2654	88	27	.	.	PUNCT
eurjchem-2654	89	1	the	the	DET
eurjchem-2654	89	2	mulliken	mulliken	PROPN
eurjchem-2654	89	3	charges	charge	NOUN
eurjchem-2654	89	4	and	and	CCONJ
eurjchem-2654	89	5	dipole	dipole	NOUN
eurjchem-2654	89	6	moments	moment	NOUN
eurjchem-2654	89	7	shed	shed	VERB
eurjchem-2654	89	8	light	light	NOUN
eurjchem-2654	89	9	on	on	ADP
eurjchem-2654	89	10	the	the	DET
eurjchem-2654	89	11	distribution	distribution	NOUN
eurjchem-2654	89	12	of	of	ADP
eurjchem-2654	89	13	charge	charge	NOUN
eurjchem-2654	89	14	within	within	ADP
eurjchem-2654	89	15	the	the	DET
eurjchem-2654	89	16	molecules	molecule	NOUN
eurjchem-2654	89	17	and	and	CCONJ
eurjchem-2654	89	18	their	their	PRON
eurjchem-2654	89	19	overall	overall	ADJ
eurjchem-2654	89	20	polarity	polarity	NOUN
eurjchem-2654	89	21	.	.	PUNCT
eurjchem-2654	90	1	molecular	molecular	ADJ
eurjchem-2654	90	2	electrostatic	electrostatic	ADJ
eurjchem-2654	90	3	potential	potential	NOUN
eurjchem-2654	90	4	(	(	PUNCT
eurjchem-2654	90	5	mep	mep	PROPN
eurjchem-2654	90	6	)	)	PUNCT
eurjchem-2654	90	7	surfaces	surface	NOUN
eurjchem-2654	90	8	offer	offer	VERB
eurjchem-2654	90	9	a	a	DET
eurjchem-2654	90	10	visual	visual	ADJ
eurjchem-2654	90	11	representation	representation	NOUN
eurjchem-2654	90	12	of	of	ADP
eurjchem-2654	90	13	the	the	DET
eurjchem-2654	90	14	electrostatic	electrostatic	ADJ
eurjchem-2654	90	15	potential	potential	NOUN
eurjchem-2654	90	16	,	,	PUNCT
eurjchem-2654	90	17	providing	provide	VERB
eurjchem-2654	90	18	insights	insight	NOUN
eurjchem-2654	90	19	into	into	ADP
eurjchem-2654	90	20	the	the	DET
eurjchem-2654	90	21	reactivity	reactivity	NOUN
eurjchem-2654	90	22	patterns	pattern	NOUN
eurjchem-2654	90	23	and	and	CCONJ
eurjchem-2654	90	24	potential	potential	ADJ
eurjchem-2654	90	25	reaction	reaction	NOUN
eurjchem-2654	90	26	sites	site	NOUN
eurjchem-2654	90	27	.	.	PUNCT
eurjchem-2654	91	1	furthermore	furthermore	ADV
eurjchem-2654	91	2	,	,	PUNCT
eurjchem-2654	91	3	the	the	DET
eurjchem-2654	91	4	investigation	investigation	NOUN
eurjchem-2654	91	5	includes	include	VERB
eurjchem-2654	91	6	analysis	analysis	NOUN
eurjchem-2654	91	7	of	of	ADP
eurjchem-2654	91	8	infrared	infrared	ADJ
eurjchem-2654	91	9	frequencies	frequency	NOUN
eurjchem-2654	91	10	,	,	PUNCT
eurjchem-2654	91	11	providing	provide	VERB
eurjchem-2654	91	12	information	information	NOUN
eurjchem-2654	91	13	about	about	ADP
eurjchem-2654	91	14	vibrational	vibrational	ADJ
eurjchem-2654	91	15	modes	mode	NOUN
eurjchem-2654	91	16	and	and	CCONJ
eurjchem-2654	91	17	potential	potential	ADJ
eurjchem-2654	91	18	spectroscopic	spectroscopic	ADJ
eurjchem-2654	91	19	signatures	signature	NOUN
eurjchem-2654	91	20	.	.	PUNCT
eurjchem-2654	92	1	the	the	DET
eurjchem-2654	92	2	homo	homo	NOUN
eurjchem-2654	92	3	-	-	PUNCT
eurjchem-2654	92	4	lumo	lumo	NOUN
eurjchem-2654	92	5	gaps	gap	VERB
eurjchem-2654	92	6	the	the	DET
eurjchem-2654	92	7	compounds	compound	NOUN
eurjchem-2654	92	8	'	'	PART
eurjchem-2654	92	9	electronic	electronic	ADJ
eurjchem-2654	92	10	stability	stability	NOUN
eurjchem-2654	92	11	and	and	CCONJ
eurjchem-2654	92	12	reactivity	reactivity	NOUN
eurjchem-2654	92	13	of	of	ADP
eurjchem-2654	92	14	the	the	DET
eurjchem-2654	92	15	compounds	compound	NOUN
eurjchem-2654	92	16	.	.	PUNCT
eurjchem-2654	93	1	furthermore	furthermore	ADV
eurjchem-2654	93	2	,	,	PUNCT
eurjchem-2654	93	3	the	the	DET
eurjchem-2654	93	4	thermodynamic	thermodynamic	ADJ
eurjchem-2654	93	5	properties	property	NOUN
eurjchem-2654	93	6	offer	offer	VERB
eurjchem-2654	93	7	a	a	DET
eurjchem-2654	93	8	glimpse	glimpse	NOUN
eurjchem-2654	93	9	into	into	ADP
eurjchem-2654	93	10	the	the	DET
eurjchem-2654	93	11	energy	energy	NOUN
eurjchem-2654	93	12	landscape	landscape	NOUN
eurjchem-2654	93	13	,	,	PUNCT
eurjchem-2654	93	14	providing	provide	VERB
eurjchem-2654	93	15	crucial	crucial	ADJ
eurjchem-2654	93	16	data	datum	NOUN
eurjchem-2654	93	17	to	to	PART
eurjchem-2654	93	18	understand	understand	VERB
eurjchem-2654	93	19	their	their	PRON
eurjchem-2654	93	20	stability	stability	NOUN
eurjchem-2654	93	21	and	and	CCONJ
eurjchem-2654	93	22	behavior	behavior	NOUN
eurjchem-2654	93	23	under	under	ADP
eurjchem-2654	93	24	different	different	ADJ
eurjchem-2654	93	25	conditions	condition	NOUN
eurjchem-2654	93	26	[	[	X
eurjchem-2654	93	27	29	29	NUM
eurjchem-2654	93	28	]	]	PUNCT
eurjchem-2654	93	29	.	.	PUNCT
eurjchem-2654	94	1	the	the	DET
eurjchem-2654	94	2	combination	combination	NOUN
eurjchem-2654	94	3	of	of	ADP
eurjchem-2654	94	4	the	the	DET
eurjchem-2654	94	5	hybrid	hybrid	ADJ
eurjchem-2654	94	6	functional	functional	ADJ
eurjchem-2654	94	7	and	and	CCONJ
eurjchem-2654	94	8	the	the	DET
eurjchem-2654	94	9	6	6	NUM
eurjchem-2654	94	10	-	-	SYM
eurjchem-2654	94	11	31	31	NUM
eurjchem-2654	94	12	g	g	NOUN
eurjchem-2654	94	13	*	*	NOUN
eurjchem-2654	94	14	*	*	NOUN
eurjchem-2654	94	15	basis	basis	NOUN
eurjchem-2654	94	16	set	set	NOUN
eurjchem-2654	94	17	ensures	ensure	VERB
eurjchem-2654	94	18	a	a	DET
eurjchem-2654	94	19	balanced	balanced	ADJ
eurjchem-2654	94	20	and	and	CCONJ
eurjchem-2654	94	21	accurate	accurate	ADJ
eurjchem-2654	94	22	description	description	NOUN
eurjchem-2654	94	23	of	of	ADP
eurjchem-2654	94	24	molecular	molecular	ADJ
eurjchem-2654	94	25	structures	structure	NOUN
eurjchem-2654	94	26	and	and	CCONJ
eurjchem-2654	94	27	properties	property	NOUN
eurjchem-2654	94	28	.	.	PUNCT
eurjchem-2654	95	1	the	the	DET
eurjchem-2654	95	2	comprehensive	comprehensive	ADJ
eurjchem-2654	95	3	approach	approach	NOUN
eurjchem-2654	95	4	adopted	adopt	VERB
eurjchem-2654	95	5	in	in	ADP
eurjchem-2654	95	6	this	this	DET
eurjchem-2654	95	7	study	study	NOUN
eurjchem-2654	95	8	improves	improve	VERB
eurjchem-2654	95	9	our	our	PRON
eurjchem-2654	95	10	understanding	understanding	NOUN
eurjchem-2654	95	11	of	of	ADP
eurjchem-2654	95	12	behavior	behavior	NOUN
eurjchem-2654	95	13	of	of	ADP
eurjchem-2654	95	14	the	the	DET
eurjchem-2654	95	15	compounds	compound	NOUN
eurjchem-2654	95	16	and	and	CCONJ
eurjchem-2654	95	17	sets	set	VERB
eurjchem-2654	95	18	the	the	DET
eurjchem-2654	95	19	foundation	foundation	NOUN
eurjchem-2654	95	20	for	for	ADP
eurjchem-2654	95	21	future	future	ADJ
eurjchem-2654	95	22	investigations	investigation	NOUN
eurjchem-2654	95	23	in	in	ADP
eurjchem-2654	95	24	the	the	DET
eurjchem-2654	95	25	field	field	NOUN
eurjchem-2654	95	26	of	of	ADP
eurjchem-2654	95	27	computational	computational	ADJ
eurjchem-2654	95	28	chemistry	chemistry	NOUN
eurjchem-2654	95	29	[	[	X
eurjchem-2654	95	30	19,20	19,20	X
eurjchem-2654	95	31	]	]	PUNCT
eurjchem-2654	95	32	.	.	PUNCT
eurjchem-2654	96	1	to	to	PART
eurjchem-2654	96	2	investigate	investigate	VERB
eurjchem-2654	96	3	the	the	DET
eurjchem-2654	96	4	structure	structure	NOUN
eurjchem-2654	96	5	-	-	PUNCT
eurjchem-2654	96	6	function	function	NOUN
eurjchem-2654	96	7	relationship	relationship	NOUN
eurjchem-2654	96	8	,	,	PUNCT
eurjchem-2654	96	9	standard	standard	ADJ
eurjchem-2654	96	10	precision	precision	NOUN
eurjchem-2654	96	11	(	(	PUNCT
eurjchem-2654	96	12	sp	sp	NOUN
eurjchem-2654	96	13	)	)	PUNCT
eurjchem-2654	96	14	and	and	CCONJ
eurjchem-2654	96	15	extra	extra	ADJ
eurjchem-2654	96	16	precision	precision	NOUN
eurjchem-2654	96	17	(	(	PUNCT
eurjchem-2654	96	18	xp	xp	ADJ
eurjchem-2654	96	19	)	)	PUNCT
eurjchem-2654	96	20	docking	docking	NOUN
eurjchem-2654	97	1	[	[	X
eurjchem-2654	97	2	30	30	NUM
eurjchem-2654	97	3	]	]	PUNCT
eurjchem-2654	97	4	of	of	ADP
eurjchem-2654	97	5	these	these	DET
eurjchem-2654	97	6	antiviral	antiviral	ADJ
eurjchem-2654	97	7	molecules	molecule	NOUN
eurjchem-2654	97	8	,	,	PUNCT
eurjchem-2654	97	9	along	along	ADP
eurjchem-2654	97	10	with	with	ADP
eurjchem-2654	97	11	afatinib	afatinib	NOUN
eurjchem-2654	97	12	,	,	PUNCT
eurjchem-2654	97	13	was	be	AUX
eurjchem-2654	97	14	performed	perform	VERB
eurjchem-2654	97	15	within	within	ADP
eurjchem-2654	97	16	the	the	DET
eurjchem-2654	97	17	binding	bind	VERB
eurjchem-2654	97	18	site	site	NOUN
eurjchem-2654	97	19	of	of	ADP
eurjchem-2654	97	20	the	the	DET
eurjchem-2654	97	21	methyltransferase	methyltransferase	NOUN
eurjchem-2654	97	22	(	(	PUNCT
eurjchem-2654	97	23	mtase	mtase	NOUN
eurjchem-2654	97	24	)	)	PUNCT
eurjchem-2654	97	25	enzyme	enzyme	NOUN
eurjchem-2654	97	26	of	of	ADP
eurjchem-2654	97	27	the	the	DET
eurjchem-2654	97	28	zika	zika	X
eurjchem-2654	97	29	virus	virus	NOUN
eurjchem-2654	97	30	using	use	VERB
eurjchem-2654	97	31	the	the	DET
eurjchem-2654	97	32	schrödinger	schrödinger	NOUN
eurjchem-2654	97	33	suite	suite	NOUN
eurjchem-2654	97	34	[	[	X
eurjchem-2654	97	35	31	31	NUM
eurjchem-2654	97	36	]	]	PUNCT
eurjchem-2654	97	37	.	.	PUNCT
eurjchem-2654	98	1	initially	initially	ADV
eurjchem-2654	98	2	,	,	PUNCT
eurjchem-2654	98	3	the	the	DET
eurjchem-2654	98	4	3d	3d	NOUN
eurjchem-2654	98	5	structure	structure	NOUN
eurjchem-2654	98	6	of	of	ADP
eurjchem-2654	98	7	the	the	DET
eurjchem-2654	98	8	protein	protein	NOUN
eurjchem-2654	98	9	(	(	PUNCT
eurjchem-2654	98	10	pdb	pdb	PROPN
eurjchem-2654	98	11	i	i	PROPN
eurjchem-2654	98	12	d	d	PROPN
eurjchem-2654	98	13	:	:	PUNCT
eurjchem-2654	98	14	5xwb	5xwb	NUM
eurjchem-2654	98	15	)	)	PUNCT
eurjchem-2654	98	16	was	be	AUX
eurjchem-2654	98	17	retrieved	retrieve	VERB
eurjchem-2654	98	18	from	from	ADP
eurjchem-2654	98	19	the	the	DET
eurjchem-2654	98	20	rcsb	rcsb	NOUN
eurjchem-2654	98	21	website	website	NOUN
eurjchem-2654	98	22	and	and	CCONJ
eurjchem-2654	98	23	processed	process	VERB
eurjchem-2654	98	24	using	use	VERB
eurjchem-2654	98	25	the	the	DET
eurjchem-2654	98	26	prime	prime	ADJ
eurjchem-2654	98	27	and	and	CCONJ
eurjchem-2654	98	28	protein	protein	NOUN
eurjchem-2654	98	29	preparation	preparation	NOUN
eurjchem-2654	98	30	wizard	wizard	ADJ
eurjchem-2654	98	31	tools	tool	NOUN
eurjchem-2654	98	32	[	[	X
eurjchem-2654	98	33	31	31	NUM
eurjchem-2654	98	34	]	]	PUNCT
eurjchem-2654	98	35	.	.	PUNCT
eurjchem-2654	99	1	the	the	DET
eurjchem-2654	99	2	collected	collect	VERB
eurjchem-2654	99	3	ligands	ligand	NOUN
eurjchem-2654	99	4	were	be	AUX
eurjchem-2654	99	5	prepared	prepare	VERB
eurjchem-2654	99	6	for	for	ADP
eurjchem-2654	99	7	docking	docking	NOUN
eurjchem-2654	99	8	using	use	VERB
eurjchem-2654	99	9	the	the	DET
eurjchem-2654	99	10	ligprep	ligprep	NOUN
eurjchem-2654	99	11	module	module	NOUN
eurjchem-2654	99	12	with	with	ADP
eurjchem-2654	99	13	default	default	NOUN
eurjchem-2654	99	14	parameters	parameter	NOUN
eurjchem-2654	99	15	.	.	PUNCT
eurjchem-2654	100	1	the	the	DET
eurjchem-2654	100	2	cocrystallized	cocrystallize	VERB
eurjchem-2654	100	3	ligand	ligand	NOUN
eurjchem-2654	100	4	was	be	AUX
eurjchem-2654	100	5	used	use	VERB
eurjchem-2654	100	6	as	as	ADP
eurjchem-2654	100	7	the	the	DET
eurjchem-2654	100	8	center	center	NOUN
eurjchem-2654	100	9	of	of	ADP
eurjchem-2654	100	10	the	the	DET
eurjchem-2654	100	11	binding	bind	VERB
eurjchem-2654	100	12	site	site	NOUN
eurjchem-2654	100	13	,	,	PUNCT
eurjchem-2654	100	14	and	and	CCONJ
eurjchem-2654	100	15	an	an	DET
eurjchem-2654	100	16	electrostatic	electrostatic	ADJ
eurjchem-2654	100	17	grid	grid	NOUN
eurjchem-2654	100	18	map	map	NOUN
eurjchem-2654	100	19	was	be	AUX
eurjchem-2654	100	20	generated	generate	VERB
eurjchem-2654	100	21	for	for	ADP
eurjchem-2654	100	22	each	each	DET
eurjchem-2654	100	23	type	type	NOUN
eurjchem-2654	100	24	of	of	ADP
eurjchem-2654	100	25	atom	atom	NOUN
eurjchem-2654	100	26	in	in	ADP
eurjchem-2654	100	27	the	the	DET
eurjchem-2654	100	28	ligands	ligand	NOUN
eurjchem-2654	100	29	.	.	PUNCT
eurjchem-2654	101	1	210	210	NUM
eurjchem-2654	101	2	rao	rao	NOUN
eurjchem-2654	101	3	and	and	CCONJ
eurjchem-2654	101	4	yadava	yadava	PROPN
eurjchem-2654	101	5	/	/	SYM
eurjchem-2654	101	6	european	european	PROPN
eurjchem-2654	101	7	journal	journal	PROPN
eurjchem-2654	101	8	of	of	ADP
eurjchem-2654	101	9	chemistry	chemistry	NOUN
eurjchem-2654	101	10	16	16	NUM
eurjchem-2654	101	11	(	(	PUNCT
eurjchem-2654	101	12	2	2	NUM
eurjchem-2654	101	13	)	)	PUNCT
eurjchem-2654	101	14	(	(	PUNCT
eurjchem-2654	101	15	2025	2025	NUM
eurjchem-2654	101	16	)	)	PUNCT
eurjchem-2654	101	17	207	207	NUM
eurjchem-2654	101	18	-	-	SYM
eurjchem-2654	101	19	221	221	NUM
eurjchem-2654	101	20	2025	2025	NUM
eurjchem-2654	101	21	–	–	PUNCT
eurjchem-2654	101	22	european	european	ADJ
eurjchem-2654	101	23	journal	journal	NOUN
eurjchem-2654	101	24	of	of	ADP
eurjchem-2654	101	25	chemistry	chemistry	NOUN
eurjchem-2654	101	26	–	–	PUNCT
eurjchem-2654	101	27	cc	cc	NOUN
eurjchem-2654	101	28	by	by	ADP
eurjchem-2654	101	29	nc	nc	PROPN
eurjchem-2654	101	30	–	–	PUNCT
eurjchem-2654	101	31	doi	doi	PROPN
eurjchem-2654	101	32	:	:	PUNCT
eurjchem-2654	101	33	10.5155	10.5155	NUM
eurjchem-2654	101	34	/	/	SYM
eurjchem-2654	101	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	101	36	-	-	PUNCT
eurjchem-2654	101	37	221.2654	221.2654	NUM
eurjchem-2654	101	38	(	(	PUNCT
eurjchem-2654	101	39	a	a	NOUN
eurjchem-2654	101	40	)	)	PUNCT
eurjchem-2654	101	41	(	(	PUNCT
eurjchem-2654	101	42	b	b	X
eurjchem-2654	101	43	)	)	PUNCT
eurjchem-2654	101	44	(	(	PUNCT
eurjchem-2654	101	45	c	c	X
eurjchem-2654	101	46	)	)	PUNCT
eurjchem-2654	101	47	figure	figure	NOUN
eurjchem-2654	101	48	1	1	NUM
eurjchem-2654	101	49	.	.	PUNCT
eurjchem-2654	101	50	optimized	optimize	VERB
eurjchem-2654	101	51	molecular	molecular	ADJ
eurjchem-2654	101	52	structures	structure	NOUN
eurjchem-2654	101	53	along	along	ADP
eurjchem-2654	101	54	with	with	ADP
eurjchem-2654	101	55	the	the	DET
eurjchem-2654	101	56	atomic	atomic	ADJ
eurjchem-2654	101	57	numbering	numbering	NOUN
eurjchem-2654	101	58	schemes	scheme	NOUN
eurjchem-2654	101	59	of	of	ADP
eurjchem-2654	101	60	compounds	compound	NOUN
eurjchem-2654	101	61	1	1	NUM
eurjchem-2654	101	62	(	(	PUNCT
eurjchem-2654	101	63	a	a	NOUN
eurjchem-2654	101	64	)	)	PUNCT
eurjchem-2654	101	65	,	,	PUNCT
eurjchem-2654	101	66	2	2	NUM
eurjchem-2654	101	67	(	(	PUNCT
eurjchem-2654	101	68	b	b	NOUN
eurjchem-2654	101	69	)	)	PUNCT
eurjchem-2654	101	70	,	,	PUNCT
eurjchem-2654	101	71	and	and	CCONJ
eurjchem-2654	101	72	3	3	NUM
eurjchem-2654	101	73	(	(	PUNCT
eurjchem-2654	101	74	c	c	NOUN
eurjchem-2654	101	75	)	)	PUNCT
eurjchem-2654	101	76	.	.	PUNCT
eurjchem-2654	102	1	the	the	DET
eurjchem-2654	102	2	prepared	prepare	VERB
eurjchem-2654	102	3	ligands	ligand	NOUN
eurjchem-2654	102	4	were	be	AUX
eurjchem-2654	102	5	then	then	ADV
eurjchem-2654	102	6	docked	dock	VERB
eurjchem-2654	102	7	within	within	ADP
eurjchem-2654	102	8	the	the	DET
eurjchem-2654	102	9	active	active	ADJ
eurjchem-2654	102	10	site	site	NOUN
eurjchem-2654	102	11	of	of	ADP
eurjchem-2654	102	12	the	the	DET
eurjchem-2654	102	13	mtase	mtase	NOUN
eurjchem-2654	102	14	using	use	VERB
eurjchem-2654	102	15	the	the	DET
eurjchem-2654	102	16	sp	sp	NOUN
eurjchem-2654	102	17	and	and	CCONJ
eurjchem-2654	102	18	xp	xp	ADV
eurjchem-2654	102	19	protocols	protocol	NOUN
eurjchem-2654	102	20	of	of	ADP
eurjchem-2654	102	21	the	the	DET
eurjchem-2654	102	22	glide	glide	NOUN
eurjchem-2654	102	23	docking	docking	NOUN
eurjchem-2654	102	24	module	module	NOUN
eurjchem-2654	102	25	[	[	X
eurjchem-2654	102	26	31	31	NUM
eurjchem-2654	102	27	]	]	PUNCT
eurjchem-2654	102	28	.	.	PUNCT
eurjchem-2654	103	1	the	the	DET
eurjchem-2654	103	2	resulting	result	VERB
eurjchem-2654	103	3	docked	docked	ADJ
eurjchem-2654	103	4	poses	pose	NOUN
eurjchem-2654	103	5	were	be	AUX
eurjchem-2654	103	6	further	far	ADV
eurjchem-2654	103	7	analyzed	analyze	VERB
eurjchem-2654	103	8	.	.	PUNCT
eurjchem-2654	104	1	the	the	DET
eurjchem-2654	104	2	stability	stability	NOUN
eurjchem-2654	104	3	and	and	CCONJ
eurjchem-2654	104	4	time	time	NOUN
eurjchem-2654	104	5	evolution	evolution	NOUN
eurjchem-2654	104	6	of	of	ADP
eurjchem-2654	104	7	the	the	DET
eurjchem-2654	104	8	docked	dock	VERB
eurjchem-2654	104	9	poses	pose	NOUN
eurjchem-2654	104	10	were	be	AUX
eurjchem-2654	104	11	examined	examine	VERB
eurjchem-2654	104	12	using	use	VERB
eurjchem-2654	104	13	molecular	molecular	ADJ
eurjchem-2654	104	14	dynamics	dynamic	NOUN
eurjchem-2654	104	15	(	(	PUNCT
eurjchem-2654	104	16	md	md	NOUN
eurjchem-2654	104	17	)	)	PUNCT
eurjchem-2654	104	18	simulations	simulation	NOUN
eurjchem-2654	104	19	of	of	ADP
eurjchem-2654	104	20	the	the	DET
eurjchem-2654	104	21	highest	high	ADJ
eurjchem-2654	104	22	scoring	scoring	NOUN
eurjchem-2654	104	23	ligand	ligand	NOUN
eurjchem-2654	104	24	and	and	CCONJ
eurjchem-2654	104	25	afatinib	afatinib	NOUN
eurjchem-2654	104	26	over	over	ADP
eurjchem-2654	104	27	a	a	DET
eurjchem-2654	104	28	200	200	NUM
eurjchem-2654	104	29	-	-	PUNCT
eurjchem-2654	104	30	ns	ns	NUM
eurjchem-2654	104	31	production	production	NOUN
eurjchem-2654	104	32	run	run	NOUN
eurjchem-2654	104	33	using	use	VERB
eurjchem-2654	104	34	desmond	desmond	NOUN
eurjchem-2654	104	35	-	-	PUNCT
eurjchem-2654	104	36	v4.6	v4.6	NOUN
eurjchem-2654	104	37	[	[	X
eurjchem-2654	104	38	32,33	32,33	NUM
eurjchem-2654	104	39	]	]	PUNCT
eurjchem-2654	104	40	.	.	PUNCT
eurjchem-2654	105	1	the	the	DET
eurjchem-2654	105	2	simulation	simulation	NOUN
eurjchem-2654	105	3	system	system	NOUN
eurjchem-2654	105	4	was	be	AUX
eurjchem-2654	105	5	set	set	VERB
eurjchem-2654	105	6	in	in	ADP
eurjchem-2654	105	7	an	an	DET
eurjchem-2654	105	8	orthorhombic	orthorhombic	NOUN
eurjchem-2654	105	9	box	box	NOUN
eurjchem-2654	105	10	(	(	PUNCT
eurjchem-2654	105	11	10×10×10	10×10×10	X
eurjchem-2654	105	12	aå	aå	ADP
eurjchem-2654	105	13	buffer	buffer	NOUN
eurjchem-2654	105	14	)	)	PUNCT
eurjchem-2654	105	15	and	and	CCONJ
eurjchem-2654	105	16	solvated	solvate	VERB
eurjchem-2654	105	17	with	with	ADP
eurjchem-2654	105	18	a	a	DET
eurjchem-2654	105	19	monte	monte	PROPN
eurjchem-2654	105	20	carlo	carlo	NOUN
eurjchem-2654	105	21	-	-	PUNCT
eurjchem-2654	105	22	equilibrated	equilibrate	VERB
eurjchem-2654	105	23	periodic	periodic	ADJ
eurjchem-2654	105	24	spce	spce	NOUN
eurjchem-2654	105	25	water	water	NOUN
eurjchem-2654	105	26	bath	bath	NOUN
eurjchem-2654	105	27	[	[	X
eurjchem-2654	105	28	34	34	NUM
eurjchem-2654	105	29	]	]	PUNCT
eurjchem-2654	105	30	.	.	PUNCT
eurjchem-2654	106	1	to	to	PART
eurjchem-2654	106	2	mimic	mimic	VERB
eurjchem-2654	106	3	physiological	physiological	ADJ
eurjchem-2654	106	4	conditions	condition	NOUN
eurjchem-2654	106	5	,	,	PUNCT
eurjchem-2654	106	6	0.15	0.15	NUM
eurjchem-2654	106	7	m	m	NOUN
eurjchem-2654	106	8	salt	salt	NOUN
eurjchem-2654	106	9	was	be	AUX
eurjchem-2654	106	10	added	add	VERB
eurjchem-2654	106	11	and	and	CCONJ
eurjchem-2654	106	12	the	the	DET
eurjchem-2654	106	13	system	system	NOUN
eurjchem-2654	106	14	was	be	AUX
eurjchem-2654	106	15	neutralized	neutralize	VERB
eurjchem-2654	106	16	by	by	ADP
eurjchem-2654	106	17	introducing	introduce	VERB
eurjchem-2654	106	18	an	an	DET
eurjchem-2654	106	19	appropriate	appropriate	ADJ
eurjchem-2654	106	20	number	number	NOUN
eurjchem-2654	106	21	of	of	ADP
eurjchem-2654	106	22	sodium	sodium	NOUN
eurjchem-2654	106	23	and	and	CCONJ
eurjchem-2654	106	24	chloride	chloride	NOUN
eurjchem-2654	106	25	counterions	counterion	NOUN
eurjchem-2654	106	26	.	.	PUNCT
eurjchem-2654	107	1	the	the	DET
eurjchem-2654	107	2	energy	energy	NOUN
eurjchem-2654	107	3	minimization	minimization	NOUN
eurjchem-2654	107	4	of	of	ADP
eurjchem-2654	107	5	the	the	DET
eurjchem-2654	107	6	complete	complete	ADJ
eurjchem-2654	107	7	system	system	NOUN
eurjchem-2654	107	8	,	,	PUNCT
eurjchem-2654	107	9	including	include	VERB
eurjchem-2654	107	10	protein	protein	NOUN
eurjchem-2654	107	11	,	,	PUNCT
eurjchem-2654	107	12	ligand	ligand	NOUN
eurjchem-2654	107	13	,	,	PUNCT
eurjchem-2654	107	14	ions	ion	NOUN
eurjchem-2654	107	15	and	and	CCONJ
eurjchem-2654	107	16	solvents	solvent	NOUN
eurjchem-2654	107	17	,	,	PUNCT
eurjchem-2654	107	18	was	be	AUX
eurjchem-2654	107	19	carried	carry	VERB
eurjchem-2654	107	20	out	out	ADP
eurjchem-2654	107	21	using	use	VERB
eurjchem-2654	107	22	a	a	DET
eurjchem-2654	107	23	combination	combination	NOUN
eurjchem-2654	107	24	of	of	ADP
eurjchem-2654	107	25	the	the	DET
eurjchem-2654	107	26	steepest	steep	ADJ
eurjchem-2654	107	27	descent	descent	NOUN
eurjchem-2654	107	28	and	and	CCONJ
eurjchem-2654	107	29	limited	limited	ADJ
eurjchem-2654	107	30	memory	memory	NOUN
eurjchem-2654	107	31	broyden	broyden	ADJ
eurjchem-2654	107	32	-	-	PUNCT
eurjchem-2654	107	33	fletchergoldfarb	fletchergoldfarb	NOUN
eurjchem-2654	107	34	-	-	PUNCT
eurjchem-2654	107	35	shanno	shanno	NOUN
eurjchem-2654	107	36	(	(	PUNCT
eurjchem-2654	107	37	lbfgs	lbfgs	ADJ
eurjchem-2654	107	38	)	)	PUNCT
eurjchem-2654	107	39	algorithms	algorithm	NOUN
eurjchem-2654	107	40	,	,	PUNCT
eurjchem-2654	107	41	with	with	ADP
eurjchem-2654	107	42	a	a	DET
eurjchem-2654	107	43	maximum	maximum	NOUN
eurjchem-2654	107	44	of	of	ADP
eurjchem-2654	107	45	2000	2000	NUM
eurjchem-2654	107	46	iteration	iteration	NOUN
eurjchem-2654	107	47	steps	step	NOUN
eurjchem-2654	107	48	until	until	ADP
eurjchem-2654	107	49	reaching	reach	VERB
eurjchem-2654	107	50	a	a	DET
eurjchem-2654	107	51	gradient	gradient	ADJ
eurjchem-2654	107	52	threshold	threshold	NOUN
eurjchem-2654	107	53	of	of	ADP
eurjchem-2654	107	54	25	25	NUM
eurjchem-2654	107	55	kcal	kcal	NOUN
eurjchem-2654	107	56	/	/	SYM
eurjchem-2654	107	57	mol	mol	PROPN
eurjchem-2654	107	58	/	/	SYM
eurjchem-2654	107	59	aå	aå	ADV
eurjchem-2654	107	60	,	,	PUNCT
eurjchem-2654	107	61	according	accord	VERB
eurjchem-2654	107	62	to	to	ADP
eurjchem-2654	107	63	the	the	DET
eurjchem-2654	107	64	default	default	NOUN
eurjchem-2654	107	65	parameters	parameter	NOUN
eurjchem-2654	107	66	in	in	ADP
eurjchem-2654	107	67	desmond	desmond	PROPN
eurjchem-2654	107	68	[	[	X
eurjchem-2654	107	69	35	35	NUM
eurjchem-2654	107	70	]	]	PUNCT
eurjchem-2654	107	71	.	.	PUNCT
eurjchem-2654	108	1	for	for	ADP
eurjchem-2654	108	2	md	md	PROPN
eurjchem-2654	108	3	simulation	simulation	PROPN
eurjchem-2654	108	4	,	,	PUNCT
eurjchem-2654	108	5	an	an	DET
eurjchem-2654	108	6	anisotropic	anisotropic	NOUN
eurjchem-2654	108	7	diagonal	diagonal	ADJ
eurjchem-2654	108	8	position	position	NOUN
eurjchem-2654	108	9	scaling	scale	VERB
eurjchem-2654	108	10	with	with	ADP
eurjchem-2654	108	11	a	a	DET
eurjchem-2654	108	12	0.002	0.002	NUM
eurjchem-2654	108	13	ps	ps	NOUN
eurjchem-2654	108	14	time	time	NOUN
eurjchem-2654	108	15	step	step	NOUN
eurjchem-2654	108	16	was	be	AUX
eurjchem-2654	108	17	applied	apply	VERB
eurjchem-2654	108	18	to	to	PART
eurjchem-2654	108	19	maintain	maintain	VERB
eurjchem-2654	108	20	constant	constant	ADJ
eurjchem-2654	108	21	pressure	pressure	NOUN
eurjchem-2654	108	22	.	.	PUNCT
eurjchem-2654	109	1	the	the	DET
eurjchem-2654	109	2	temperature	temperature	NOUN
eurjchem-2654	109	3	was	be	AUX
eurjchem-2654	109	4	set	set	VERB
eurjchem-2654	109	5	at	at	ADP
eurjchem-2654	109	6	300	300	NUM
eurjchem-2654	109	7	k	k	NOUN
eurjchem-2654	109	8	,	,	PUNCT
eurjchem-2654	109	9	with	with	ADP
eurjchem-2654	109	10	a	a	DET
eurjchem-2654	109	11	20	20	NUM
eurjchem-2654	109	12	ps	ps	NOUN
eurjchem-2654	109	13	npt	npt	PROPN
eurjchem-2654	109	14	reassembly	reassembly	ADV
eurjchem-2654	109	15	under	under	ADP
eurjchem-2654	109	16	1	1	NUM
eurjchem-2654	109	17	atm	atm	NOUN
eurjchem-2654	109	18	pressure	pressure	NOUN
eurjchem-2654	109	19	,	,	PUNCT
eurjchem-2654	109	20	while	while	SCONJ
eurjchem-2654	109	21	all	all	DET
eurjchem-2654	109	22	other	other	ADJ
eurjchem-2654	109	23	parameters	parameter	NOUN
eurjchem-2654	109	24	remained	remain	VERB
eurjchem-2654	109	25	at	at	ADP
eurjchem-2654	109	26	their	their	PRON
eurjchem-2654	109	27	default	default	NOUN
eurjchem-2654	109	28	values	value	NOUN
eurjchem-2654	109	29	[	[	X
eurjchem-2654	109	30	36	36	NUM
eurjchem-2654	109	31	]	]	PUNCT
eurjchem-2654	109	32	.	.	PUNCT
eurjchem-2654	110	1	finally	finally	ADV
eurjchem-2654	110	2	,	,	PUNCT
eurjchem-2654	110	3	each	each	DET
eurjchem-2654	110	4	docked	dock	VERB
eurjchem-2654	110	5	complex	complex	ADJ
eurjchem-2654	110	6	underwent	underwent	NOUN
eurjchem-2654	110	7	a	a	DET
eurjchem-2654	110	8	200	200	NUM
eurjchem-2654	110	9	ns	ns	NUM
eurjchem-2654	110	10	simulation	simulation	NOUN
eurjchem-2654	110	11	under	under	ADP
eurjchem-2654	110	12	similar	similar	ADJ
eurjchem-2654	110	13	conditions	condition	NOUN
eurjchem-2654	110	14	.	.	PUNCT
eurjchem-2654	111	1	3	3	X
eurjchem-2654	111	2	.	.	NOUN
eurjchem-2654	111	3	results	result	NOUN
eurjchem-2654	111	4	and	and	CCONJ
eurjchem-2654	111	5	discussion	discussion	NOUN
eurjchem-2654	111	6	3.1	3.1	NUM
eurjchem-2654	111	7	.	.	PUNCT
eurjchem-2654	112	1	molecular	molecular	ADJ
eurjchem-2654	112	2	geometry	geometry	NOUN
eurjchem-2654	112	3	optimizations	optimization	NOUN
eurjchem-2654	112	4	in	in	ADP
eurjchem-2654	112	5	figure	figure	NOUN
eurjchem-2654	112	6	1	1	NUM
eurjchem-2654	113	1	,	,	PUNCT
eurjchem-2654	113	2	we	we	PRON
eurjchem-2654	113	3	present	present	VERB
eurjchem-2654	113	4	the	the	DET
eurjchem-2654	113	5	optimized	optimize	VERB
eurjchem-2654	113	6	structures	structure	NOUN
eurjchem-2654	113	7	of	of	ADP
eurjchem-2654	113	8	compounds	compound	NOUN
eurjchem-2654	113	9	1	1	NUM
eurjchem-2654	113	10	,	,	PUNCT
eurjchem-2654	113	11	2	2	NUM
eurjchem-2654	113	12	,	,	PUNCT
eurjchem-2654	113	13	and	and	CCONJ
eurjchem-2654	113	14	3	3	NUM
eurjchem-2654	113	15	,	,	PUNCT
eurjchem-2654	113	16	including	include	VERB
eurjchem-2654	113	17	the	the	DET
eurjchem-2654	113	18	corresponding	corresponding	ADJ
eurjchem-2654	113	19	atomic	atomic	ADJ
eurjchem-2654	113	20	numbering	numbering	NOUN
eurjchem-2654	113	21	schemes	scheme	NOUN
eurjchem-2654	113	22	.	.	PUNCT
eurjchem-2654	114	1	these	these	DET
eurjchem-2654	114	2	structures	structure	NOUN
eurjchem-2654	114	3	were	be	AUX
eurjchem-2654	114	4	calculated	calculate	VERB
eurjchem-2654	114	5	using	use	VERB
eurjchem-2654	114	6	the	the	DET
eurjchem-2654	114	7	b3lyp/6	b3lyp/6	NOUN
eurjchem-2654	114	8	-	-	PUNCT
eurjchem-2654	114	9	31	31	NUM
eurjchem-2654	114	10	g	g	NOUN
eurjchem-2654	114	11	*	*	NOUN
eurjchem-2654	114	12	*	*	NOUN
eurjchem-2654	114	13	method	method	NOUN
eurjchem-2654	114	14	,	,	PUNCT
eurjchem-2654	114	15	providing	provide	VERB
eurjchem-2654	114	16	an	an	DET
eurjchem-2654	114	17	accurate	accurate	ADJ
eurjchem-2654	114	18	representation	representation	NOUN
eurjchem-2654	114	19	of	of	ADP
eurjchem-2654	114	20	the	the	DET
eurjchem-2654	114	21	molecular	molecular	ADJ
eurjchem-2654	114	22	arrangements	arrangement	NOUN
eurjchem-2654	114	23	.	.	PUNCT
eurjchem-2654	115	1	energetic	energetic	ADJ
eurjchem-2654	115	2	insights	insight	NOUN
eurjchem-2654	115	3	into	into	ADP
eurjchem-2654	115	4	the	the	DET
eurjchem-2654	115	5	optimized	optimize	VERB
eurjchem-2654	115	6	state	state	NOUN
eurjchem-2654	115	7	of	of	ADP
eurjchem-2654	115	8	the	the	DET
eurjchem-2654	115	9	compounds	compound	NOUN
eurjchem-2654	115	10	were	be	AUX
eurjchem-2654	115	11	obtained	obtain	VERB
eurjchem-2654	115	12	through	through	ADP
eurjchem-2654	115	13	total	total	ADJ
eurjchem-2654	115	14	energy	energy	NOUN
eurjchem-2654	115	15	calculations	calculation	NOUN
eurjchem-2654	115	16	.	.	PUNCT
eurjchem-2654	116	1	for	for	ADP
eurjchem-2654	116	2	compound	compound	NOUN
eurjchem-2654	116	3	1	1	NUM
eurjchem-2654	116	4	,	,	PUNCT
eurjchem-2654	116	5	the	the	DET
eurjchem-2654	116	6	total	total	ADJ
eurjchem-2654	116	7	energy	energy	NOUN
eurjchem-2654	116	8	was	be	AUX
eurjchem-2654	116	9	found	find	VERB
eurjchem-2654	116	10	to	to	PART
eurjchem-2654	116	11	be	be	AUX
eurjchem-2654	116	12	-3773.4235	-3773.4235	INTJ
eurjchem-2654	116	13	hartree	hartree	ADJ
eurjchem-2654	116	14	,	,	PUNCT
eurjchem-2654	116	15	while	while	SCONJ
eurjchem-2654	116	16	compounds	compound	NOUN
eurjchem-2654	116	17	2	2	NUM
eurjchem-2654	116	18	and	and	CCONJ
eurjchem-2654	116	19	3	3	NUM
eurjchem-2654	116	20	exhibited	exhibit	VERB
eurjchem-2654	116	21	total	total	ADJ
eurjchem-2654	116	22	energies	energy	NOUN
eurjchem-2654	116	23	of	of	ADP
eurjchem-2654	116	24	-1418.0981	-1418.0981	NOUN
eurjchem-2654	116	25	and	and	CCONJ
eurjchem-2654	116	26	-1202.3251	-1202.3251	X
eurjchem-2654	116	27	hartree	hartree	PROPN
eurjchem-2654	116	28	,	,	PUNCT
eurjchem-2654	116	29	respectively	respectively	ADV
eurjchem-2654	116	30	.	.	PUNCT
eurjchem-2654	117	1	these	these	DET
eurjchem-2654	117	2	values	value	NOUN
eurjchem-2654	117	3	serve	serve	VERB
eurjchem-2654	117	4	as	as	ADP
eurjchem-2654	117	5	important	important	ADJ
eurjchem-2654	117	6	indicators	indicator	NOUN
eurjchem-2654	117	7	of	of	ADP
eurjchem-2654	117	8	the	the	DET
eurjchem-2654	117	9	stability	stability	NOUN
eurjchem-2654	117	10	and	and	CCONJ
eurjchem-2654	117	11	overall	overall	ADJ
eurjchem-2654	117	12	energetics	energetic	NOUN
eurjchem-2654	117	13	of	of	ADP
eurjchem-2654	117	14	the	the	DET
eurjchem-2654	117	15	compounds	compound	NOUN
eurjchem-2654	117	16	studied	study	VERB
eurjchem-2654	117	17	.	.	PUNCT
eurjchem-2654	118	1	the	the	DET
eurjchem-2654	118	2	total	total	ADJ
eurjchem-2654	118	3	energy	energy	NOUN
eurjchem-2654	118	4	values	value	NOUN
eurjchem-2654	118	5	reported	report	VERB
eurjchem-2654	118	6	for	for	ADP
eurjchem-2654	118	7	each	each	DET
eurjchem-2654	118	8	compound	compound	NOUN
eurjchem-2654	118	9	in	in	ADP
eurjchem-2654	118	10	its	its	PRON
eurjchem-2654	118	11	optimized	optimize	VERB
eurjchem-2654	118	12	state	state	NOUN
eurjchem-2654	118	13	reflect	reflect	VERB
eurjchem-2654	118	14	the	the	DET
eurjchem-2654	118	15	energetically	energetically	ADV
eurjchem-2654	118	16	favored	favor	VERB
eurjchem-2654	118	17	configurations	configuration	NOUN
eurjchem-2654	118	18	.	.	PUNCT
eurjchem-2654	119	1	lower	low	ADJ
eurjchem-2654	119	2	total	total	ADJ
eurjchem-2654	119	3	energy	energy	NOUN
eurjchem-2654	119	4	values	value	NOUN
eurjchem-2654	119	5	generally	generally	ADV
eurjchem-2654	119	6	correspond	correspond	VERB
eurjchem-2654	119	7	to	to	ADP
eurjchem-2654	119	8	more	more	ADV
eurjchem-2654	119	9	stable	stable	ADJ
eurjchem-2654	119	10	structures	structure	NOUN
eurjchem-2654	119	11	,	,	PUNCT
eurjchem-2654	119	12	suggesting	suggest	VERB
eurjchem-2654	119	13	that	that	SCONJ
eurjchem-2654	119	14	compound	compound	NOUN
eurjchem-2654	119	15	1	1	NUM
eurjchem-2654	119	16	is	be	AUX
eurjchem-2654	119	17	probably	probably	ADV
eurjchem-2654	119	18	the	the	DET
eurjchem-2654	119	19	most	most	ADV
eurjchem-2654	119	20	stable	stable	ADJ
eurjchem-2654	119	21	among	among	ADP
eurjchem-2654	119	22	the	the	DET
eurjchem-2654	119	23	studied	study	VERB
eurjchem-2654	119	24	compounds	compound	NOUN
eurjchem-2654	119	25	.	.	PUNCT
eurjchem-2654	120	1	further	further	ADJ
eurjchem-2654	120	2	details	detail	NOUN
eurjchem-2654	120	3	regarding	regard	VERB
eurjchem-2654	120	4	the	the	DET
eurjchem-2654	120	5	geometric	geometric	ADJ
eurjchem-2654	120	6	parameters	parameter	NOUN
eurjchem-2654	120	7	of	of	ADP
eurjchem-2654	120	8	the	the	DET
eurjchem-2654	120	9	optimized	optimize	VERB
eurjchem-2654	120	10	structures	structure	NOUN
eurjchem-2654	120	11	are	be	AUX
eurjchem-2654	120	12	provided	provide	VERB
eurjchem-2654	120	13	in	in	ADP
eurjchem-2654	120	14	tables	table	NOUN
eurjchem-2654	120	15	1	1	NUM
eurjchem-2654	120	16	and	and	CCONJ
eurjchem-2654	120	17	2	2	NUM
eurjchem-2654	120	18	.	.	X
eurjchem-2654	121	1	these	these	DET
eurjchem-2654	121	2	tables	table	NOUN
eurjchem-2654	121	3	offer	offer	VERB
eurjchem-2654	121	4	a	a	DET
eurjchem-2654	121	5	comprehensive	comprehensive	ADJ
eurjchem-2654	121	6	overview	overview	NOUN
eurjchem-2654	121	7	of	of	ADP
eurjchem-2654	121	8	the	the	DET
eurjchem-2654	121	9	key	key	ADJ
eurjchem-2654	121	10	parameters	parameter	NOUN
eurjchem-2654	121	11	,	,	PUNCT
eurjchem-2654	121	12	shedding	shed	VERB
eurjchem-2654	121	13	light	light	NOUN
eurjchem-2654	121	14	on	on	ADP
eurjchem-2654	121	15	the	the	DET
eurjchem-2654	121	16	bond	bond	NOUN
eurjchem-2654	121	17	lengths	length	NOUN
eurjchem-2654	121	18	and	and	CCONJ
eurjchem-2654	121	19	angles	angle	NOUN
eurjchem-2654	121	20	within	within	ADP
eurjchem-2654	121	21	the	the	DET
eurjchem-2654	121	22	molecules	molecule	NOUN
eurjchem-2654	121	23	.	.	PUNCT
eurjchem-2654	122	1	rao	rao	NOUN
eurjchem-2654	122	2	and	and	CCONJ
eurjchem-2654	122	3	yadava	yadava	PROPN
eurjchem-2654	122	4	/	/	SYM
eurjchem-2654	122	5	european	european	PROPN
eurjchem-2654	122	6	journal	journal	PROPN
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eurjchem-2654	122	8	chemistry	chemistry	NOUN
eurjchem-2654	122	9	16	16	NUM
eurjchem-2654	122	10	(	(	PUNCT
eurjchem-2654	122	11	2	2	NUM
eurjchem-2654	122	12	)	)	PUNCT
eurjchem-2654	122	13	(	(	PUNCT
eurjchem-2654	122	14	2025	2025	NUM
eurjchem-2654	122	15	)	)	PUNCT
eurjchem-2654	122	16	207	207	NUM
eurjchem-2654	122	17	-	-	SYM
eurjchem-2654	122	18	221	221	NUM
eurjchem-2654	122	19	211	211	NUM
eurjchem-2654	122	20	2025	2025	NUM
eurjchem-2654	122	21	–	–	PUNCT
eurjchem-2654	122	22	european	european	ADJ
eurjchem-2654	122	23	journal	journal	NOUN
eurjchem-2654	122	24	of	of	ADP
eurjchem-2654	122	25	chemistry	chemistry	NOUN
eurjchem-2654	122	26	–	–	PUNCT
eurjchem-2654	122	27	cc	cc	NOUN
eurjchem-2654	122	28	by	by	ADP
eurjchem-2654	122	29	nc	nc	PROPN
eurjchem-2654	122	30	–	–	PUNCT
eurjchem-2654	122	31	doi	doi	PROPN
eurjchem-2654	122	32	:	:	PUNCT
eurjchem-2654	122	33	10.5155	10.5155	NUM
eurjchem-2654	122	34	/	/	SYM
eurjchem-2654	122	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	122	36	-	-	PUNCT
eurjchem-2654	122	37	221.2654	221.2654	NUM
eurjchem-2654	122	38	table	table	NOUN
eurjchem-2654	122	39	2	2	NUM
eurjchem-2654	122	40	.	.	PUNCT
eurjchem-2654	122	41	optimized	optimize	VERB
eurjchem-2654	122	42	bond	bond	NOUN
eurjchem-2654	122	43	angles	angle	NOUN
eurjchem-2654	122	44	(	(	PUNCT
eurjchem-2654	122	45	°	°	NOUN
eurjchem-2654	122	46	)	)	PUNCT
eurjchem-2654	122	47	of	of	ADP
eurjchem-2654	122	48	compounds	compound	NOUN
eurjchem-2654	122	49	1	1	NUM
eurjchem-2654	122	50	,	,	PUNCT
eurjchem-2654	122	51	2	2	NUM
eurjchem-2654	122	52	,	,	PUNCT
eurjchem-2654	122	53	and	and	CCONJ
eurjchem-2654	122	54	3	3	NUM
eurjchem-2654	122	55	as	as	SCONJ
eurjchem-2654	122	56	obtained	obtain	VERB
eurjchem-2654	122	57	using	use	VERB
eurjchem-2654	122	58	the	the	DET
eurjchem-2654	122	59	b3lyp/6	b3lyp/6	NOUN
eurjchem-2654	122	60	-	-	PUNCT
eurjchem-2654	122	61	31	31	NUM
eurjchem-2654	122	62	g	g	NOUN
eurjchem-2654	122	63	*	*	NOUN
eurjchem-2654	122	64	*	*	PROPN
eurjchem-2654	122	65	method	method	NOUN
eurjchem-2654	122	66	.	.	PUNCT
eurjchem-2654	123	1	compound	compound	NOUN
eurjchem-2654	123	2	1	1	NUM
eurjchem-2654	123	3	compound	compound	NOUN
eurjchem-2654	123	4	2	2	NUM
eurjchem-2654	123	5	compound	compound	NOUN
eurjchem-2654	123	6	3	3	NUM
eurjchem-2654	123	7	c6	c6	PROPN
eurjchem-2654	123	8	-	-	PUNCT
eurjchem-2654	123	9	c2	c2	PROPN
eurjchem-2654	123	10	-	-	PUNCT
eurjchem-2654	123	11	c20	c20	PROPN
eurjchem-2654	123	12	119.93	119.93	NUM
eurjchem-2654	123	13	c2	c2	PROPN
eurjchem-2654	123	14	-	-	PUNCT
eurjchem-2654	123	15	c1	c1	NOUN
eurjchem-2654	123	16	-	-	PUNCT
eurjchem-2654	123	17	c3	c3	PROPN
eurjchem-2654	123	18	115.58	115.58	NUM
eurjchem-2654	123	19	c2	c2	PROPN
eurjchem-2654	123	20	-	-	PUNCT
eurjchem-2654	123	21	c1	c1	NOUN
eurjchem-2654	123	22	-	-	PUNCT
eurjchem-2654	123	23	c3	c3	PROPN
eurjchem-2654	123	24	116.00	116.00	NUM
eurjchem-2654	123	25	c6	c6	PROPN
eurjchem-2654	123	26	-	-	PUNCT
eurjchem-2654	123	27	c2	c2	PROPN
eurjchem-2654	123	28	-	-	PUNCT
eurjchem-2654	123	29	n39	n39	PROPN
eurjchem-2654	123	30	118.25	118.25	NUM
eurjchem-2654	123	31	c2	c2	PROPN
eurjchem-2654	123	32	-	-	PUNCT
eurjchem-2654	123	33	c1	c1	NOUN
eurjchem-2654	123	34	-	-	PUNCT
eurjchem-2654	123	35	c4	c4	NOUN
eurjchem-2654	123	36	118.96	118.96	NUM
eurjchem-2654	123	37	c2	c2	PROPN
eurjchem-2654	123	38	-	-	PUNCT
eurjchem-2654	123	39	c1	c1	NOUN
eurjchem-2654	123	40	-	-	PUNCT
eurjchem-2654	123	41	c4	c4	NOUN
eurjchem-2654	123	42	118.32	118.32	NUM
eurjchem-2654	123	43	c20	c20	NOUN
eurjchem-2654	123	44	-	-	PUNCT
eurjchem-2654	123	45	c2	c2	PROPN
eurjchem-2654	123	46	-	-	PUNCT
eurjchem-2654	123	47	n39	n39	PROPN
eurjchem-2654	123	48	121.81	121.81	NUM
eurjchem-2654	123	49	c3	c3	PROPN
eurjchem-2654	123	50	-	-	PUNCT
eurjchem-2654	123	51	c1	c1	NOUN
eurjchem-2654	123	52	-	-	PUNCT
eurjchem-2654	123	53	c4	c4	PROPN
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eurjchem-2654	124	2	c3	c3	PROPN
eurjchem-2654	124	3	-	-	PUNCT
eurjchem-2654	124	4	c1	c1	NOUN
eurjchem-2654	124	5	-	-	PUNCT
eurjchem-2654	124	6	c4	c4	NOUN
eurjchem-2654	124	7	125.66	125.66	NUM
eurjchem-2654	124	8	c20	c20	NOUN
eurjchem-2654	124	9	-	-	PUNCT
eurjchem-2654	124	10	c3	c3	PROPN
eurjchem-2654	124	11	-	-	PUNCT
eurjchem-2654	124	12	n36	n36	NOUN
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eurjchem-2654	124	14	c1	c1	PROPN
eurjchem-2654	124	15	-	-	PUNCT
eurjchem-2654	124	16	c2	c2	PROPN
eurjchem-2654	124	17	-	-	PUNCT
eurjchem-2654	124	18	c6	c6	PROPN
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eurjchem-2654	124	20	c1	c1	PROPN
eurjchem-2654	124	21	-	-	PUNCT
eurjchem-2654	124	22	c2	c2	PROPN
eurjchem-2654	124	23	-	-	PUNCT
eurjchem-2654	124	24	c6	c6	PROPN
eurjchem-2654	124	25	119.93	119.93	NUM
eurjchem-2654	124	26	c20	c20	NOUN
eurjchem-2654	124	27	-	-	PUNCT
eurjchem-2654	124	28	c3	c3	PROPN
eurjchem-2654	124	29	-	-	PUNCT
eurjchem-2654	124	30	n37	n37	PROPN
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eurjchem-2654	124	32	c1	c1	PROPN
eurjchem-2654	124	33	-	-	PUNCT
eurjchem-2654	124	34	c2	c2	PROPN
eurjchem-2654	124	35	-	-	PUNCT
eurjchem-2654	124	36	n45	n45	PROPN
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eurjchem-2654	124	38	c1	c1	PROPN
eurjchem-2654	124	39	-	-	PUNCT
eurjchem-2654	124	40	c2	c2	PROPN
eurjchem-2654	124	41	-	-	PUNCT
eurjchem-2654	124	42	n39	n39	PROPN
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eurjchem-2654	124	44	n36	n36	NOUN
eurjchem-2654	124	45	-	-	PUNCT
eurjchem-2654	124	46	c3	c3	NOUN
eurjchem-2654	124	47	-	-	PUNCT
eurjchem-2654	124	48	n37	n37	NOUN
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eurjchem-2654	124	50	c6	c6	PROPN
eurjchem-2654	124	51	-	-	PUNCT
eurjchem-2654	124	52	c2	c2	PROPN
eurjchem-2654	124	53	-	-	PUNCT
eurjchem-2654	124	54	n45	n45	PROPN
eurjchem-2654	124	55	118.82	118.82	NUM
eurjchem-2654	124	56	c6	c6	PROPN
eurjchem-2654	124	57	-	-	PUNCT
eurjchem-2654	124	58	c2	c2	PROPN
eurjchem-2654	124	59	-	-	PUNCT
eurjchem-2654	124	60	n39	n39	PROPN
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eurjchem-2654	125	3	-	-	PUNCT
eurjchem-2654	125	4	c4	c4	NOUN
eurjchem-2654	125	5	-	-	PUNCT
eurjchem-2654	125	6	c20	c20	NOUN
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eurjchem-2654	125	8	c1	c1	PROPN
eurjchem-2654	125	9	-	-	PUNCT
eurjchem-2654	125	10	c3	c3	PROPN
eurjchem-2654	125	11	-	-	PUNCT
eurjchem-2654	125	12	n43	n43	PROPN
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eurjchem-2654	125	14	c1	c1	NOUN
eurjchem-2654	125	15	-	-	PUNCT
eurjchem-2654	125	16	c3	c3	PROPN
eurjchem-2654	125	17	-	-	NOUN
eurjchem-2654	125	18	n36	n36	ADJ
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eurjchem-2654	125	20	c11	c11	NOUN
eurjchem-2654	125	21	-	-	PUNCT
eurjchem-2654	125	22	c4	c4	NOUN
eurjchem-2654	125	23	-	-	PUNCT
eurjchem-2654	125	24	h32	h32	NOUN
eurjchem-2654	125	25	c20	c20	NOUN
eurjchem-2654	125	26	-	-	PUNCT
eurjchem-2654	125	27	c4	c4	NOUN
eurjchem-2654	125	28	-	-	PUNCT
eurjchem-2654	125	29	h32	h32	NOUN
eurjchem-2654	125	30	116.72	116.72	NUM
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eurjchem-2654	125	32	c1	c1	PROPN
eurjchem-2654	125	33	-	-	PUNCT
eurjchem-2654	125	34	c3	c3	PROPN
eurjchem-2654	125	35	-	-	PUNCT
eurjchem-2654	125	36	n44	n44	PROPN
eurjchem-2654	125	37	n43	n43	PROPN
eurjchem-2654	125	38	-	-	PUNCT
eurjchem-2654	125	39	c3	c3	PROPN
eurjchem-2654	125	40	-	-	PUNCT
eurjchem-2654	125	41	n44	n44	PROPN
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eurjchem-2654	125	44	c1	c1	NOUN
eurjchem-2654	125	45	-	-	PUNCT
eurjchem-2654	125	46	c3	c3	PROPN
eurjchem-2654	125	47	-	-	PUNCT
eurjchem-2654	125	48	n37	n37	NOUN
eurjchem-2654	125	49	n36	n36	NOUN
eurjchem-2654	125	50	-	-	PUNCT
eurjchem-2654	125	51	c3	c3	NOUN
eurjchem-2654	125	52	-	-	NOUN
eurjchem-2654	125	53	n37	n37	NOUN
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eurjchem-2654	125	57	-	-	PUNCT
eurjchem-2654	125	58	c5	c5	PROPN
eurjchem-2654	125	59	-	-	PUNCT
eurjchem-2654	125	60	h30	h30	PROPN
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eurjchem-2654	125	63	-	-	PUNCT
eurjchem-2654	125	64	c4	c4	NOUN
eurjchem-2654	125	65	-	-	PUNCT
eurjchem-2654	125	66	c11	c11	NOUN
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eurjchem-2654	125	69	-	-	PUNCT
eurjchem-2654	125	70	c4	c4	NOUN
eurjchem-2654	125	71	-	-	PUNCT
eurjchem-2654	125	72	c11	c11	NOUN
eurjchem-2654	125	73	121.50	121.50	NUM
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eurjchem-2654	125	75	-	-	PUNCT
eurjchem-2654	125	76	c5	c5	PROPN
eurjchem-2654	125	77	-	-	PUNCT
eurjchem-2654	125	78	h31	h31	PROPN
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eurjchem-2654	125	81	-	-	PUNCT
eurjchem-2654	125	82	c4	c4	NOUN
eurjchem-2654	125	83	-	-	PUNCT
eurjchem-2654	125	84	h31	h31	NOUN
eurjchem-2654	125	85	120.95	120.95	NUM
eurjchem-2654	125	86	c1	c1	NOUN
eurjchem-2654	125	87	-	-	PUNCT
eurjchem-2654	125	88	c4	c4	NOUN
eurjchem-2654	125	89	-	-	PUNCT
eurjchem-2654	125	90	h35	h35	NOUN
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eurjchem-2654	125	93	-	-	PUNCT
eurjchem-2654	125	94	c5	c5	PROPN
eurjchem-2654	125	95	-	-	PUNCT
eurjchem-2654	125	96	o40	o40	PROPN
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eurjchem-2654	125	100	c4	c4	NOUN
eurjchem-2654	125	101	-	-	PUNCT
eurjchem-2654	125	102	h31	h31	NOUN
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eurjchem-2654	125	104	c11	c11	NOUN
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eurjchem-2654	125	106	c4	c4	NOUN
eurjchem-2654	125	107	-	-	PUNCT
eurjchem-2654	125	108	h35	h35	NOUN
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eurjchem-2654	125	111	-	-	PUNCT
eurjchem-2654	125	112	c5	c5	PROPN
eurjchem-2654	125	113	-	-	PUNCT
eurjchem-2654	125	114	h31	h31	NOUN
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eurjchem-2654	125	118	c6	c6	PROPN
eurjchem-2654	125	119	-	-	PUNCT
eurjchem-2654	125	120	c12	c12	PROPN
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eurjchem-2654	125	124	c5	c5	PROPN
eurjchem-2654	125	125	-	-	PUNCT
eurjchem-2654	125	126	h30	h30	PROPN
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eurjchem-2654	125	128	h30	h30	PROPN
eurjchem-2654	125	129	-	-	PUNCT
eurjchem-2654	125	130	c5	c5	PROPN
eurjchem-2654	125	131	-	-	PUNCT
eurjchem-2654	125	132	o40	o40	PROPN
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eurjchem-2654	125	134	c2	c2	PROPN
eurjchem-2654	125	135	-	-	PUNCT
eurjchem-2654	125	136	c6	c6	PROPN
eurjchem-2654	125	137	-	-	PUNCT
eurjchem-2654	125	138	h29	h29	PROPN
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eurjchem-2654	125	141	-	-	PUNCT
eurjchem-2654	125	142	c5	c5	PROPN
eurjchem-2654	125	143	-	-	PUNCT
eurjchem-2654	125	144	h31	h31	NOUN
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eurjchem-2654	125	146	h31	h31	NOUN
eurjchem-2654	125	147	-	-	PUNCT
eurjchem-2654	125	148	c5	c5	PROPN
eurjchem-2654	125	149	-	-	PUNCT
eurjchem-2654	125	150	o40	o40	PROPN
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eurjchem-2654	125	153	-	-	PUNCT
eurjchem-2654	125	154	c6	c6	PROPN
eurjchem-2654	125	155	-	-	PUNCT
eurjchem-2654	125	156	h29	h29	PROPN
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eurjchem-2654	125	158	h29	h29	NOUN
eurjchem-2654	125	159	-	-	PUNCT
eurjchem-2654	125	160	c5	c5	PROPN
eurjchem-2654	125	161	-	-	PUNCT
eurjchem-2654	125	162	o40	o40	PROPN
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eurjchem-2654	125	164	c2	c2	PROPN
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eurjchem-2654	125	166	c6	c6	PROPN
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eurjchem-2654	126	41	-	-	PUNCT
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eurjchem-2654	126	51	-	-	PUNCT
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eurjchem-2654	126	95	-	-	PUNCT
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eurjchem-2654	126	119	-	-	PUNCT
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eurjchem-2654	126	197	-	-	PUNCT
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eurjchem-2654	126	203	-	-	PUNCT
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eurjchem-2654	127	41	-	-	PUNCT
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eurjchem-2654	127	47	-	-	PUNCT
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eurjchem-2654	127	95	-	-	PUNCT
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eurjchem-2654	127	119	-	-	PUNCT
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eurjchem-2654	127	158	c9	c9	NOUN
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eurjchem-2654	127	160	c13	c13	PROPN
eurjchem-2654	127	161	-	-	PUNCT
eurjchem-2654	127	162	h25	h25	PROPN
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eurjchem-2654	127	166	c15	c15	NOUN
eurjchem-2654	127	167	-	-	PUNCT
eurjchem-2654	127	168	c20	c20	NOUN
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eurjchem-2654	127	172	c12	c12	NOUN
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eurjchem-2654	127	174	o40	o40	NOUN
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eurjchem-2654	127	179	-	-	PUNCT
eurjchem-2654	127	180	h25	h25	PROPN
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eurjchem-2654	127	183	-	-	PUNCT
eurjchem-2654	127	184	c15	c15	NOUN
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eurjchem-2654	127	186	c20	c20	NOUN
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eurjchem-2654	127	189	-	-	PUNCT
eurjchem-2654	127	190	c12	c12	NOUN
eurjchem-2654	127	191	-	-	PUNCT
eurjchem-2654	127	192	o40	o40	NOUN
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eurjchem-2654	127	195	-	-	PUNCT
eurjchem-2654	127	196	c14	c14	NOUN
eurjchem-2654	127	197	-	-	PUNCT
eurjchem-2654	127	198	c17	c17	NOUN
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eurjchem-2654	127	201	-	-	PUNCT
eurjchem-2654	127	202	c16	c16	NOUN
eurjchem-2654	127	203	-	-	PUNCT
eurjchem-2654	127	204	c18	c18	NOUN
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eurjchem-2654	127	207	-	-	PUNCT
eurjchem-2654	127	208	c13	c13	NOUN
eurjchem-2654	127	209	-	-	PUNCT
eurjchem-2654	127	210	c15	c15	PROPN
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eurjchem-2654	127	213	-	-	PUNCT
eurjchem-2654	127	214	c14	c14	NOUN
eurjchem-2654	127	215	-	-	PUNCT
eurjchem-2654	127	216	h26	h26	PROPN
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eurjchem-2654	127	219	-	-	PUNCT
eurjchem-2654	127	220	c16	c16	NOUN
eurjchem-2654	127	221	-	-	PUNCT
eurjchem-2654	127	222	f26	f26	VERB
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eurjchem-2654	127	225	-	-	PUNCT
eurjchem-2654	127	226	c13	c13	PROPN
eurjchem-2654	127	227	-	-	PUNCT
eurjchem-2654	127	228	h23	h23	PROPN
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eurjchem-2654	127	230	c17	c17	NOUN
eurjchem-2654	127	231	-	-	PUNCT
eurjchem-2654	127	232	c14	c14	NOUN
eurjchem-2654	127	233	-	-	PUNCT
eurjchem-2654	127	234	h26	h26	PROPN
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eurjchem-2654	127	237	-	-	PUNCT
eurjchem-2654	127	238	c16	c16	NOUN
eurjchem-2654	127	239	-	-	PUNCT
eurjchem-2654	127	240	f26	f26	VERB
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eurjchem-2654	127	242	c15	c15	NOUN
eurjchem-2654	127	243	-	-	PUNCT
eurjchem-2654	127	244	c13	c13	PROPN
eurjchem-2654	127	245	-	-	PUNCT
eurjchem-2654	127	246	h23	h23	PROPN
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eurjchem-2654	127	248	br1	br1	PROPN
eurjchem-2654	127	249	-	-	PUNCT
eurjchem-2654	127	250	c15	c15	PROPN
eurjchem-2654	127	251	-	-	PUNCT
eurjchem-2654	127	252	c13	c13	PROPN
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eurjchem-2654	127	254	c9	c9	NOUN
eurjchem-2654	127	255	-	-	PUNCT
eurjchem-2654	127	256	c17	c17	NOUN
eurjchem-2654	127	257	-	-	PUNCT
eurjchem-2654	127	258	c18	c18	NOUN
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eurjchem-2654	127	260	c9	c9	NOUN
eurjchem-2654	127	261	-	-	PUNCT
eurjchem-2654	127	262	c14	c14	NOUN
eurjchem-2654	127	263	-	-	PUNCT
eurjchem-2654	127	264	c17	c17	NOUN
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eurjchem-2654	127	266	br1	br1	PROPN
eurjchem-2654	127	267	-	-	PUNCT
eurjchem-2654	127	268	c15	c15	PROPN
eurjchem-2654	127	269	-	-	PUNCT
eurjchem-2654	127	270	c16	c16	PROPN
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eurjchem-2654	127	273	-	-	PUNCT
eurjchem-2654	127	274	c17	c17	NOUN
eurjchem-2654	127	275	-	-	PUNCT
eurjchem-2654	127	276	h42	h42	NOUN
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eurjchem-2654	127	278	c9	c9	NOUN
eurjchem-2654	127	279	-	-	PUNCT
eurjchem-2654	127	280	c14	c14	NOUN
eurjchem-2654	127	281	-	-	PUNCT
eurjchem-2654	127	282	h24	h24	PROPN
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eurjchem-2654	127	285	-	-	PUNCT
eurjchem-2654	127	286	c15	c15	PROPN
eurjchem-2654	127	287	-	-	PUNCT
eurjchem-2654	127	288	c16	c16	PROPN
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eurjchem-2654	127	291	-	-	PUNCT
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eurjchem-2654	127	293	-	-	PUNCT
eurjchem-2654	127	294	h42	h42	PROPN
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eurjchem-2654	127	297	-	-	PUNCT
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eurjchem-2654	127	299	-	-	PUNCT
eurjchem-2654	127	300	h24	h24	NOUN
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eurjchem-2654	127	303	-	-	PUNCT
eurjchem-2654	127	304	c16	c16	NOUN
eurjchem-2654	127	305	-	-	PUNCT
eurjchem-2654	127	306	c17	c17	NOUN
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eurjchem-2654	127	310	c18	c18	NOUN
eurjchem-2654	127	311	-	-	PUNCT
eurjchem-2654	127	312	c17	c17	NOUN
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eurjchem-2654	127	315	-	-	PUNCT
eurjchem-2654	127	316	c15	c15	PROPN
eurjchem-2654	127	317	-	-	PUNCT
eurjchem-2654	127	318	c16	c16	PROPN
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eurjchem-2654	127	322	c16	c16	PROPN
eurjchem-2654	127	323	-	-	PUNCT
eurjchem-2654	127	324	f21	f21	NOUN
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eurjchem-2654	127	327	-	-	PUNCT
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eurjchem-2654	127	329	-	-	PUNCT
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eurjchem-2654	127	333	-	-	PUNCT
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eurjchem-2654	127	335	-	-	PUNCT
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eurjchem-2654	127	340	c16	c16	PROPN
eurjchem-2654	127	341	-	-	PUNCT
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eurjchem-2654	127	347	-	-	PUNCT
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eurjchem-2654	127	353	-	-	PUNCT
eurjchem-2654	127	354	f20	f20	NOUN
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eurjchem-2654	127	383	-	-	PUNCT
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eurjchem-2654	127	395	-	-	PUNCT
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eurjchem-2654	127	401	-	-	PUNCT
eurjchem-2654	127	402	h40	h40	PROPN
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eurjchem-2654	127	407	-	-	PUNCT
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eurjchem-2654	127	413	-	-	PUNCT
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eurjchem-2654	127	419	-	-	PUNCT
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eurjchem-2654	127	425	-	-	PUNCT
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eurjchem-2654	127	430	c19	c19	NOUN
eurjchem-2654	127	431	-	-	PUNCT
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eurjchem-2654	127	437	-	-	PUNCT
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eurjchem-2654	127	443	-	-	PUNCT
eurjchem-2654	127	444	h26	h26	PROPN
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eurjchem-2654	127	449	-	-	PUNCT
eurjchem-2654	127	450	o41	o41	PROPN
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eurjchem-2654	127	455	-	-	PUNCT
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eurjchem-2654	127	461	-	-	PUNCT
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eurjchem-2654	127	468	c3	c3	PROPN
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eurjchem-2654	127	473	-	-	PUNCT
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eurjchem-2654	127	479	-	-	PUNCT
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eurjchem-2654	127	485	-	-	PUNCT
eurjchem-2654	127	486	c4	c4	PROPN
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eurjchem-2654	127	491	-	-	PUNCT
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eurjchem-2654	127	496	c19	c19	NOUN
eurjchem-2654	127	497	-	-	PUNCT
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eurjchem-2654	127	503	-	-	PUNCT
eurjchem-2654	127	504	c4	c4	NOUN
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eurjchem-2654	127	515	-	-	PUNCT
eurjchem-2654	127	516	o41	o41	NOUN
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eurjchem-2654	127	533	-	-	PUNCT
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eurjchem-2654	127	539	-	-	PUNCT
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eurjchem-2654	132	5	f	f	PROPN
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eurjchem-2654	133	10	24	24	NUM
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eurjchem-2654	133	16	25	25	NUM
eurjchem-2654	133	17	f	f	NOUN
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eurjchem-2654	133	19	25	25	NUM
eurjchem-2654	133	20	h	h	NOUN
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eurjchem-2654	133	26	f	f	PROPN
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eurjchem-2654	134	19	28	28	NUM
eurjchem-2654	134	20	h	h	NOUN
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eurjchem-2654	134	22	29	29	NUM
eurjchem-2654	134	23	h	h	NOUN
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eurjchem-2654	134	25	29	29	NUM
eurjchem-2654	134	26	h	h	NOUN
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eurjchem-2654	134	28	29	29	NUM
eurjchem-2654	134	29	h	h	NOUN
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eurjchem-2654	134	86	n	n	ADP
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eurjchem-2654	135	1	n	n	CCONJ
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eurjchem-2654	137	2	h	h	NOUN
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eurjchem-2654	137	5	o	o	NOUN
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eurjchem-2654	138	5	n	n	CCONJ
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eurjchem-2654	138	10	45	45	NUM
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eurjchem-2654	138	17	o	o	NOUN
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eurjchem-2654	139	14	relevant	relevant	ADJ
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eurjchem-2654	139	16	behavior	behavior	NOUN
eurjchem-2654	139	17	and	and	CCONJ
eurjchem-2654	139	18	interactions	interaction	NOUN
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eurjchem-2654	140	4	optimized	optimize	VERB
eurjchem-2654	140	5	structures	structure	NOUN
eurjchem-2654	140	6	,	,	PUNCT
eurjchem-2654	140	7	total	total	ADJ
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eurjchem-2654	140	10	,	,	PUNCT
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eurjchem-2654	140	14	parameters	parameter	NOUN
eurjchem-2654	140	15	provides	provide	VERB
eurjchem-2654	140	16	a	a	DET
eurjchem-2654	140	17	complete	complete	ADJ
eurjchem-2654	140	18	picture	picture	NOUN
eurjchem-2654	140	19	of	of	ADP
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eurjchem-2654	140	23	.	.	PUNCT
eurjchem-2654	141	1	this	this	DET
eurjchem-2654	141	2	information	information	NOUN
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eurjchem-2654	141	4	vital	vital	ADJ
eurjchem-2654	141	5	to	to	ADP
eurjchem-2654	141	6	understanding	understand	VERB
eurjchem-2654	141	7	their	their	PRON
eurjchem-2654	141	8	stability	stability	NOUN
eurjchem-2654	141	9	,	,	PUNCT
eurjchem-2654	141	10	reactivity	reactivity	NOUN
eurjchem-2654	141	11	,	,	PUNCT
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eurjchem-2654	141	13	potential	potential	ADJ
eurjchem-2654	141	14	applications	application	NOUN
eurjchem-2654	141	15	in	in	ADP
eurjchem-2654	141	16	various	various	ADJ
eurjchem-2654	141	17	fields	field	NOUN
eurjchem-2654	141	18	ranging	range	VERB
eurjchem-2654	141	19	from	from	ADP
eurjchem-2654	141	20	chemistry	chemistry	NOUN
eurjchem-2654	141	21	to	to	ADP
eurjchem-2654	141	22	materials	material	NOUN
eurjchem-2654	141	23	science	science	NOUN
eurjchem-2654	141	24	.	.	PUNCT
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eurjchem-2654	142	2	data	datum	NOUN
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eurjchem-2654	142	4	establish	establish	VERB
eurjchem-2654	142	5	a	a	DET
eurjchem-2654	142	6	foundation	foundation	NOUN
eurjchem-2654	142	7	for	for	ADP
eurjchem-2654	142	8	further	further	ADJ
eurjchem-2654	142	9	investigations	investigation	NOUN
eurjchem-2654	142	10	and	and	CCONJ
eurjchem-2654	142	11	applications	application	NOUN
eurjchem-2654	142	12	of	of	ADP
eurjchem-2654	142	13	these	these	DET
eurjchem-2654	142	14	compounds	compound	NOUN
eurjchem-2654	142	15	.	.	PUNCT
eurjchem-2654	143	1	3.2	3.2	NUM
eurjchem-2654	143	2	.	.	PUNCT
eurjchem-2654	144	1	mulliken	mulliken	NOUN
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eurjchem-2654	144	4	table	table	NOUN
eurjchem-2654	144	5	3	3	NUM
eurjchem-2654	144	6	presents	present	VERB
eurjchem-2654	144	7	the	the	DET
eurjchem-2654	144	8	mulliken	mulliken	ADJ
eurjchem-2654	144	9	atomic	atomic	ADJ
eurjchem-2654	144	10	charges	charge	NOUN
eurjchem-2654	144	11	for	for	ADP
eurjchem-2654	144	12	the	the	DET
eurjchem-2654	144	13	compounds	compound	NOUN
eurjchem-2654	144	14	studied	study	VERB
eurjchem-2654	144	15	,	,	PUNCT
eurjchem-2654	144	16	which	which	PRON
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eurjchem-2654	144	18	estimated	estimate	VERB
eurjchem-2654	144	19	using	use	VERB
eurjchem-2654	144	20	the	the	DET
eurjchem-2654	144	21	density	density	NOUN
eurjchem-2654	144	22	functional	functional	ADJ
eurjchem-2654	144	23	theory	theory	NOUN
eurjchem-2654	144	24	(	(	PUNCT
eurjchem-2654	144	25	dft	dft	PROPN
eurjchem-2654	144	26	)	)	PUNCT
eurjchem-2654	144	27	with	with	ADP
eurjchem-2654	144	28	the	the	DET
eurjchem-2654	144	29	b3lyp	b3lyp	NOUN
eurjchem-2654	144	30	functional	functional	ADJ
eurjchem-2654	144	31	and	and	CCONJ
eurjchem-2654	144	32	a	a	DET
eurjchem-2654	144	33	631	631	NUM
eurjchem-2654	144	34	g	g	NOUN
eurjchem-2654	144	35	*	*	NOUN
eurjchem-2654	144	36	*	*	NOUN
eurjchem-2654	144	37	basis	basis	NOUN
eurjchem-2654	144	38	set	set	NOUN
eurjchem-2654	144	39	.	.	PUNCT
eurjchem-2654	145	1	the	the	DET
eurjchem-2654	145	2	calculations	calculation	NOUN
eurjchem-2654	145	3	were	be	AUX
eurjchem-2654	145	4	conducted	conduct	VERB
eurjchem-2654	145	5	in	in	ADP
eurjchem-2654	145	6	the	the	DET
eurjchem-2654	145	7	gaseous	gaseous	ADJ
eurjchem-2654	145	8	phase	phase	NOUN
eurjchem-2654	145	9	,	,	PUNCT
eurjchem-2654	145	10	offering	offer	VERB
eurjchem-2654	145	11	insights	insight	NOUN
eurjchem-2654	145	12	into	into	ADP
eurjchem-2654	145	13	the	the	DET
eurjchem-2654	145	14	distribution	distribution	NOUN
eurjchem-2654	145	15	of	of	ADP
eurjchem-2654	145	16	charge	charge	NOUN
eurjchem-2654	145	17	among	among	ADP
eurjchem-2654	145	18	the	the	DET
eurjchem-2654	145	19	atoms	atom	NOUN
eurjchem-2654	145	20	in	in	ADP
eurjchem-2654	145	21	each	each	DET
eurjchem-2654	145	22	compound	compound	NOUN
eurjchem-2654	145	23	.	.	PUNCT
eurjchem-2654	146	1	mulliken	mulliken	PROPN
eurjchem-2654	146	2	atomic	atomic	ADJ
eurjchem-2654	146	3	charges	charge	NOUN
eurjchem-2654	146	4	play	play	VERB
eurjchem-2654	146	5	a	a	DET
eurjchem-2654	146	6	crucial	crucial	ADJ
eurjchem-2654	146	7	role	role	NOUN
eurjchem-2654	146	8	in	in	ADP
eurjchem-2654	146	9	understanding	understand	VERB
eurjchem-2654	146	10	the	the	DET
eurjchem-2654	146	11	electronic	electronic	ADJ
eurjchem-2654	146	12	structure	structure	NOUN
eurjchem-2654	146	13	and	and	CCONJ
eurjchem-2654	146	14	reactivity	reactivity	NOUN
eurjchem-2654	146	15	of	of	ADP
eurjchem-2654	146	16	molecules	molecule	NOUN
eurjchem-2654	146	17	[	[	X
eurjchem-2654	146	18	37	37	NUM
eurjchem-2654	146	19	]	]	PUNCT
eurjchem-2654	146	20	.	.	PUNCT
eurjchem-2654	147	1	in	in	ADP
eurjchem-2654	147	2	this	this	DET
eurjchem-2654	147	3	study	study	NOUN
eurjchem-2654	147	4	,	,	PUNCT
eurjchem-2654	147	5	the	the	DET
eurjchem-2654	147	6	dft	dft	PROPN
eurjchem-2654	147	7	/	/	SYM
eurjchem-2654	147	8	b3lyp	b3lyp	PROPN
eurjchem-2654	147	9	method	method	NOUN
eurjchem-2654	147	10	,	,	PUNCT
eurjchem-2654	147	11	renowned	renowne	VERB
eurjchem-2654	147	12	for	for	ADP
eurjchem-2654	147	13	its	its	PRON
eurjchem-2654	147	14	accuracy	accuracy	NOUN
eurjchem-2654	147	15	in	in	ADP
eurjchem-2654	147	16	describing	describe	VERB
eurjchem-2654	147	17	electronic	electronic	ADJ
eurjchem-2654	147	18	properties	property	NOUN
eurjchem-2654	147	19	,	,	PUNCT
eurjchem-2654	147	20	was	be	AUX
eurjchem-2654	147	21	used	use	VERB
eurjchem-2654	147	22	to	to	PART
eurjchem-2654	147	23	estimate	estimate	VERB
eurjchem-2654	147	24	these	these	DET
eurjchem-2654	147	25	charges	charge	NOUN
eurjchem-2654	147	26	.	.	PUNCT
eurjchem-2654	148	1	the	the	DET
eurjchem-2654	148	2	inclusion	inclusion	NOUN
eurjchem-2654	148	3	of	of	ADP
eurjchem-2654	148	4	the	the	DET
eurjchem-2654	148	5	6	6	NUM
eurjchem-2654	148	6	-	-	SYM
eurjchem-2654	148	7	31	31	NUM
eurjchem-2654	148	8	g	g	NOUN
eurjchem-2654	148	9	*	*	NOUN
eurjchem-2654	148	10	*	*	NOUN
eurjchem-2654	148	11	basis	basis	NOUN
eurjchem-2654	148	12	set	set	NOUN
eurjchem-2654	148	13	ensures	ensure	VERB
eurjchem-2654	148	14	a	a	DET
eurjchem-2654	148	15	comprehensive	comprehensive	ADJ
eurjchem-2654	148	16	and	and	CCONJ
eurjchem-2654	148	17	balanced	balanced	ADJ
eurjchem-2654	148	18	representation	representation	NOUN
eurjchem-2654	148	19	of	of	ADP
eurjchem-2654	148	20	the	the	DET
eurjchem-2654	148	21	electron	electron	NOUN
eurjchem-2654	148	22	density	density	NOUN
eurjchem-2654	148	23	around	around	ADP
eurjchem-2654	148	24	each	each	DET
eurjchem-2654	148	25	atom	atom	NOUN
eurjchem-2654	148	26	.	.	PUNCT
eurjchem-2654	149	1	positive	positive	ADJ
eurjchem-2654	149	2	or	or	CCONJ
eurjchem-2654	149	3	negative	negative	ADJ
eurjchem-2654	149	4	charges	charge	NOUN
eurjchem-2654	149	5	on	on	ADP
eurjchem-2654	149	6	specific	specific	ADJ
eurjchem-2654	149	7	atoms	atom	NOUN
eurjchem-2654	149	8	indicate	indicate	VERB
eurjchem-2654	149	9	the	the	DET
eurjchem-2654	149	10	degree	degree	NOUN
eurjchem-2654	149	11	of	of	ADP
eurjchem-2654	149	12	electron	electron	NOUN
eurjchem-2654	149	13	density	density	NOUN
eurjchem-2654	149	14	and	and	CCONJ
eurjchem-2654	149	15	,	,	PUNCT
eurjchem-2654	149	16	therefore	therefore	ADV
eurjchem-2654	149	17	,	,	PUNCT
eurjchem-2654	149	18	the	the	DET
eurjchem-2654	149	19	electronegativity	electronegativity	NOUN
eurjchem-2654	149	20	or	or	CCONJ
eurjchem-2654	149	21	electro	electro	ADJ
eurjchem-2654	149	22	-	-	PUNCT
eurjchem-2654	149	23	positive	positive	ADJ
eurjchem-2654	149	24	positivity	positivity	NOUN
eurjchem-2654	149	25	of	of	ADP
eurjchem-2654	149	26	those	those	DET
eurjchem-2654	149	27	atoms	atom	NOUN
eurjchem-2654	149	28	[	[	X
eurjchem-2654	149	29	37	37	NUM
eurjchem-2654	149	30	]	]	PUNCT
eurjchem-2654	149	31	.	.	PUNCT
eurjchem-2654	150	1	these	these	DET
eurjchem-2654	150	2	insights	insight	NOUN
eurjchem-2654	150	3	are	be	AUX
eurjchem-2654	150	4	essential	essential	ADJ
eurjchem-2654	150	5	to	to	PART
eurjchem-2654	150	6	predict	predict	VERB
eurjchem-2654	150	7	chemical	chemical	NOUN
eurjchem-2654	150	8	reactivity	reactivity	NOUN
eurjchem-2654	150	9	,	,	PUNCT
eurjchem-2654	150	10	bond	bond	NOUN
eurjchem-2654	150	11	polarity	polarity	NOUN
eurjchem-2654	150	12	,	,	PUNCT
eurjchem-2654	150	13	and	and	CCONJ
eurjchem-2654	150	14	potential	potential	ADJ
eurjchem-2654	150	15	reaction	reaction	NOUN
eurjchem-2654	150	16	sites	site	NOUN
eurjchem-2654	150	17	within	within	ADP
eurjchem-2654	150	18	molecules	molecule	NOUN
eurjchem-2654	150	19	[	[	X
eurjchem-2654	150	20	38	38	NUM
eurjchem-2654	150	21	]	]	PUNCT
eurjchem-2654	150	22	.	.	PUNCT
eurjchem-2654	151	1	from	from	ADP
eurjchem-2654	151	2	table	table	NOUN
eurjchem-2654	151	3	3	3	NUM
eurjchem-2654	151	4	,	,	PUNCT
eurjchem-2654	151	5	it	it	PRON
eurjchem-2654	151	6	has	have	AUX
eurjchem-2654	151	7	been	be	AUX
eurjchem-2654	151	8	observed	observe	VERB
eurjchem-2654	151	9	that	that	SCONJ
eurjchem-2654	151	10	carbon	carbon	NOUN
eurjchem-2654	151	11	atoms	atom	NOUN
eurjchem-2654	151	12	have	have	AUX
eurjchem-2654	151	13	partial	partial	ADJ
eurjchem-2654	151	14	positive	positive	ADJ
eurjchem-2654	151	15	and	and	CCONJ
eurjchem-2654	151	16	partial	partial	ADJ
eurjchem-2654	151	17	negative	negative	ADJ
eurjchem-2654	151	18	charges	charge	NOUN
eurjchem-2654	151	19	depending	depend	VERB
eurjchem-2654	151	20	on	on	ADP
eurjchem-2654	151	21	their	their	PRON
eurjchem-2654	151	22	positions	position	NOUN
eurjchem-2654	151	23	in	in	ADP
eurjchem-2654	151	24	the	the	DET
eurjchem-2654	151	25	molecules	molecule	NOUN
eurjchem-2654	151	26	.	.	PUNCT
eurjchem-2654	152	1	the	the	DET
eurjchem-2654	152	2	highest	high	ADJ
eurjchem-2654	152	3	values	value	NOUN
eurjchem-2654	152	4	of	of	ADP
eurjchem-2654	152	5	negative	negative	ADJ
eurjchem-2654	152	6	charge	charge	NOUN
eurjchem-2654	152	7	on	on	ADP
eurjchem-2654	152	8	carbon	carbon	NOUN
eurjchem-2654	152	9	atoms	atom	NOUN
eurjchem-2654	152	10	are	be	AUX
eurjchem-2654	152	11	-0.420523	-0.420523	NOUN
eurjchem-2654	152	12	,	,	PUNCT
eurjchem-2654	152	13	-0.421940	-0.421940	NOUN
eurjchem-2654	152	14	,	,	PUNCT
eurjchem-2654	152	15	and	and	CCONJ
eurjchem-2654	152	16	-0.420485	-0.420485	NOUN
eurjchem-2654	152	17	in	in	ADP
eurjchem-2654	152	18	compounds	compound	NOUN
eurjchem-2654	152	19	1	1	NUM
eurjchem-2654	152	20	,	,	PUNCT
eurjchem-2654	152	21	2	2	NUM
eurjchem-2654	152	22	,	,	PUNCT
eurjchem-2654	152	23	and	and	CCONJ
eurjchem-2654	152	24	3	3	NUM
eurjchem-2654	152	25	,	,	PUNCT
eurjchem-2654	152	26	respectively	respectively	ADV
eurjchem-2654	152	27	.	.	PUNCT
eurjchem-2654	153	1	hydrogen	hydrogen	NOUN
eurjchem-2654	153	2	atoms	atom	NOUN
eurjchem-2654	153	3	are	be	AUX
eurjchem-2654	153	4	partially	partially	ADV
eurjchem-2654	153	5	positively	positively	ADV
eurjchem-2654	153	6	charged	charge	VERB
eurjchem-2654	153	7	while	while	SCONJ
eurjchem-2654	153	8	nitrogen	nitrogen	NOUN
eurjchem-2654	153	9	and	and	CCONJ
eurjchem-2654	153	10	oxygen	oxygen	NOUN
eurjchem-2654	153	11	atoms	atom	NOUN
eurjchem-2654	153	12	are	be	AUX
eurjchem-2654	153	13	partially	partially	ADV
eurjchem-2654	153	14	negatively	negatively	ADV
eurjchem-2654	153	15	charged	charge	VERB
eurjchem-2654	153	16	,	,	PUNCT
eurjchem-2654	153	17	irrespective	irrespective	ADV
eurjchem-2654	153	18	of	of	ADP
eurjchem-2654	153	19	their	their	PRON
eurjchem-2654	153	20	positions	position	NOUN
eurjchem-2654	153	21	in	in	ADP
eurjchem-2654	153	22	the	the	DET
eurjchem-2654	153	23	molecules	molecule	NOUN
eurjchem-2654	153	24	.	.	PUNCT
eurjchem-2654	154	1	bromine	bromine	NOUN
eurjchem-2654	154	2	and	and	CCONJ
eurjchem-2654	154	3	fluorine	fluorine	NOUN
eurjchem-2654	154	4	both	both	DET
eurjchem-2654	154	5	atoms	atom	NOUN
eurjchem-2654	154	6	are	be	AUX
eurjchem-2654	154	7	partially	partially	ADV
eurjchem-2654	154	8	negatively	negatively	ADV
eurjchem-2654	154	9	charged	charge	VERB
eurjchem-2654	154	10	.	.	PUNCT
eurjchem-2654	155	1	fluorine	fluorine	NOUN
eurjchem-2654	155	2	has	have	VERB
eurjchem-2654	155	3	the	the	DET
eurjchem-2654	155	4	highest	high	ADJ
eurjchem-2654	155	5	negative	negative	ADJ
eurjchem-2654	155	6	value	value	NOUN
eurjchem-2654	155	7	in	in	ADP
eurjchem-2654	155	8	compound	compound	NOUN
eurjchem-2654	155	9	3	3	NUM
eurjchem-2654	155	10	,	,	PUNCT
eurjchem-2654	155	11	indicating	indicate	VERB
eurjchem-2654	155	12	more	more	ADJ
eurjchem-2654	155	13	electronegativity	electronegativity	NOUN
eurjchem-2654	155	14	.	.	PUNCT
eurjchem-2654	156	1	this	this	DET
eurjchem-2654	156	2	information	information	NOUN
eurjchem-2654	156	3	is	be	AUX
eurjchem-2654	156	4	particularly	particularly	ADV
eurjchem-2654	156	5	relevant	relevant	ADJ
eurjchem-2654	156	6	for	for	ADP
eurjchem-2654	156	7	interaction	interaction	NOUN
eurjchem-2654	156	8	studies	study	NOUN
eurjchem-2654	156	9	.	.	PUNCT
eurjchem-2654	157	1	3.3	3.3	NUM
eurjchem-2654	157	2	.	.	PUNCT
eurjchem-2654	158	1	homo	homo	NOUN
eurjchem-2654	158	2	-	-	PUNCT
eurjchem-2654	158	3	lumo	lumo	NOUN
eurjchem-2654	158	4	analysis	analysis	NOUN
eurjchem-2654	158	5	the	the	DET
eurjchem-2654	158	6	interaction	interaction	NOUN
eurjchem-2654	158	7	between	between	ADP
eurjchem-2654	158	8	the	the	DET
eurjchem-2654	158	9	reacting	react	VERB
eurjchem-2654	158	10	species	specie	NOUN
eurjchem-2654	158	11	’	'	PUNCT
eurjchem-2654	158	12	lowest	low	ADJ
eurjchem-2654	158	13	unoccupied	unoccupied	ADJ
eurjchem-2654	158	14	molecular	molecular	ADJ
eurjchem-2654	158	15	orbital	orbital	ADJ
eurjchem-2654	158	16	(	(	PUNCT
eurjchem-2654	158	17	lumo	lumo	NOUN
eurjchem-2654	158	18	)	)	PUNCT
eurjchem-2654	158	19	and	and	CCONJ
eurjchem-2654	158	20	highest	high	ADJ
eurjchem-2654	158	21	occupied	occupy	VERB
eurjchem-2654	158	22	molecular	molecular	ADJ
eurjchem-2654	158	23	orbital	orbital	ADJ
eurjchem-2654	158	24	(	(	PUNCT
eurjchem-2654	158	25	homo	homo	NOUN
eurjchem-2654	158	26	)	)	PUNCT
eurjchem-2654	158	27	is	be	AUX
eurjchem-2654	158	28	what	what	PRON
eurjchem-2654	158	29	causes	cause	VERB
eurjchem-2654	158	30	an	an	DET
eurjchem-2654	158	31	electron	electron	NOUN
eurjchem-2654	158	32	to	to	ADP
eurjchem-2654	158	33	transition	transition	NOUN
eurjchem-2654	158	34	,	,	PUNCT
eurjchem-2654	158	35	according	accord	VERB
eurjchem-2654	158	36	to	to	ADP
eurjchem-2654	158	37	the	the	DET
eurjchem-2654	158	38	frontier	frontier	NOUN
eurjchem-2654	158	39	molecular	molecular	ADJ
eurjchem-2654	158	40	orbital	orbital	ADJ
eurjchem-2654	158	41	theory	theory	NOUN
eurjchem-2654	158	42	(	(	PUNCT
eurjchem-2654	158	43	fmo	fmo	NOUN
eurjchem-2654	158	44	)	)	PUNCT
eurjchem-2654	158	45	of	of	ADP
eurjchem-2654	158	46	chemical	chemical	ADJ
eurjchem-2654	158	47	reactivity	reactivity	NOUN
eurjchem-2654	158	48	[	[	X
eurjchem-2654	158	49	39	39	NUM
eurjchem-2654	158	50	]	]	PUNCT
eurjchem-2654	158	51	.	.	PUNCT
eurjchem-2654	159	1	ehomo	ehomo	PROPN
eurjchem-2654	159	2	is	be	AUX
eurjchem-2654	159	3	a	a	DET
eurjchem-2654	159	4	quantum	quantum	ADJ
eurjchem-2654	159	5	chemical	chemical	NOUN
eurjchem-2654	159	6	characteristic	characteristic	NOUN
eurjchem-2654	159	7	that	that	PRON
eurjchem-2654	159	8	is	be	AUX
eurjchem-2654	159	9	frequently	frequently	ADV
eurjchem-2654	159	10	linked	link	VERB
eurjchem-2654	159	11	to	to	ADP
eurjchem-2654	159	12	a	a	DET
eurjchem-2654	159	13	molecule	molecule	NOUN
eurjchem-2654	159	14	’s	’s	PART
eurjchem-2654	159	15	capacity	capacity	NOUN
eurjchem-2654	159	16	to	to	PART
eurjchem-2654	159	17	donate	donate	VERB
eurjchem-2654	159	18	electrons	electron	NOUN
eurjchem-2654	159	19	[	[	X
eurjchem-2654	159	20	40	40	NUM
eurjchem-2654	159	21	]	]	PUNCT
eurjchem-2654	159	22	.	.	PUNCT
eurjchem-2654	160	1	rao	rao	PROPN
eurjchem-2654	160	2	and	and	CCONJ
eurjchem-2654	160	3	yadava	yadava	PROPN
eurjchem-2654	160	4	/	/	SYM
eurjchem-2654	160	5	european	european	PROPN
eurjchem-2654	160	6	journal	journal	PROPN
eurjchem-2654	160	7	of	of	ADP
eurjchem-2654	160	8	chemistry	chemistry	NOUN
eurjchem-2654	160	9	16	16	NUM
eurjchem-2654	160	10	(	(	PUNCT
eurjchem-2654	160	11	2	2	NUM
eurjchem-2654	160	12	)	)	PUNCT
eurjchem-2654	160	13	(	(	PUNCT
eurjchem-2654	160	14	2025	2025	NUM
eurjchem-2654	160	15	)	)	PUNCT
eurjchem-2654	160	16	207	207	NUM
eurjchem-2654	160	17	-	-	SYM
eurjchem-2654	160	18	221	221	NUM
eurjchem-2654	160	19	213	213	NUM
eurjchem-2654	160	20	2025	2025	NUM
eurjchem-2654	160	21	–	–	PUNCT
eurjchem-2654	160	22	european	european	ADJ
eurjchem-2654	160	23	journal	journal	NOUN
eurjchem-2654	160	24	of	of	ADP
eurjchem-2654	160	25	chemistry	chemistry	NOUN
eurjchem-2654	160	26	–	–	PUNCT
eurjchem-2654	160	27	cc	cc	NOUN
eurjchem-2654	160	28	by	by	ADP
eurjchem-2654	160	29	nc	nc	PROPN
eurjchem-2654	160	30	–	–	PUNCT
eurjchem-2654	160	31	doi	doi	PROPN
eurjchem-2654	160	32	:	:	PUNCT
eurjchem-2654	160	33	10.5155	10.5155	NUM
eurjchem-2654	160	34	/	/	SYM
eurjchem-2654	160	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	160	36	-	-	PUNCT
eurjchem-2654	160	37	221.2654	221.2654	NUM
eurjchem-2654	160	38	compound	compound	NOUN
eurjchem-2654	160	39	1	1	NUM
eurjchem-2654	160	40	compound	compound	NOUN
eurjchem-2654	160	41	2	2	NUM
eurjchem-2654	160	42	compound	compound	NOUN
eurjchem-2654	160	43	3	3	NUM
eurjchem-2654	160	44	lumo	lumo	NOUN
eurjchem-2654	160	45	elumo	elumo	NOUN
eurjchem-2654	161	1	=	=	PROPN
eurjchem-2654	161	2	0	0	NUM
eurjchem-2654	161	3	.	.	NOUN
eurjchem-2654	161	4	05799	05799	NUM
eurjchem-2654	162	1	a.u	a.u	PROPN
eurjchem-2654	162	2	.	.	PROPN
eurjchem-2654	162	3	egap	egap	PROPN
eurjchem-2654	162	4	=	=	SYM
eurjchem-2654	163	1	0	0	X
eurjchem-2654	163	2	.	.	NOUN
eurjchem-2654	163	3	1549	1549	NUM
eurjchem-2654	163	4	a.u	a.u	PROPN
eurjchem-2654	163	5	.	.	PROPN
eurjchem-2654	163	6	ehomo	ehomo	NOUN
eurjchem-2654	163	7	=	=	SYM
eurjchem-2654	164	1	-0	-0	PROPN
eurjchem-2654	164	2	.	.	PUNCT
eurjchem-2654	164	3	21289	21289	NUM
eurjchem-2654	164	4	a.u	a.u	PROPN
eurjchem-2654	164	5	.	.	PROPN
eurjchem-2654	164	6	homo	homo	PROPN
eurjchem-2654	164	7	lumo	lumo	NOUN
eurjchem-2654	164	8	elumo	elumo	NOUN
eurjchem-2654	164	9	=	=	NOUN
eurjchem-2654	164	10	0	0	NUM
eurjchem-2654	164	11	.	.	NOUN
eurjchem-2654	164	12	06231	06231	NUM
eurjchem-2654	164	13	a.u	a.u	PROPN
eurjchem-2654	164	14	.	.	PROPN
eurjchem-2654	164	15	egap	egap	PROPN
eurjchem-2654	164	16	=	=	SYM
eurjchem-2654	165	1	0	0	X
eurjchem-2654	165	2	.	.	X
eurjchem-2654	165	3	1449	1449	NUM
eurjchem-2654	165	4	a.u	a.u	PROPN
eurjchem-2654	165	5	.	.	PROPN
eurjchem-2654	165	6	ehomo	ehomo	NOUN
eurjchem-2654	165	7	=	=	SYM
eurjchem-2654	166	1	-0	-0	PROPN
eurjchem-2654	166	2	.	.	PROPN
eurjchem-2654	166	3	20730	20730	NUM
eurjchem-2654	166	4	a.u	a.u	PROPN
eurjchem-2654	166	5	.	.	PROPN
eurjchem-2654	166	6	homo	homo	PROPN
eurjchem-2654	166	7	lumo	lumo	NOUN
eurjchem-2654	166	8	elumo	elumo	NOUN
eurjchem-2654	166	9	=	=	SYM
eurjchem-2654	167	1	-0	-0	INTJ
eurjchem-2654	167	2	.	.	PUNCT
eurjchem-2654	167	3	05566	05566	NUM
eurjchem-2654	168	1	a.u	a.u	PROPN
eurjchem-2654	168	2	.	.	PROPN
eurjchem-2654	168	3	egap	egap	PROPN
eurjchem-2654	168	4	=	=	SYM
eurjchem-2654	169	1	0	0	X
eurjchem-2654	169	2	.	.	X
eurjchem-2654	169	3	1555	1555	NUM
eurjchem-2654	169	4	a.u	a.u	PROPN
eurjchem-2654	169	5	.	.	PROPN
eurjchem-2654	169	6	ehomo	ehomo	NOUN
eurjchem-2654	169	7	=	=	SYM
eurjchem-2654	169	8	-0	-0	PROPN
eurjchem-2654	169	9	.	.	PUNCT
eurjchem-2654	169	10	2119	2119	NUM
eurjchem-2654	169	11	a.u	a.u	PROPN
eurjchem-2654	169	12	.	.	PROPN
eurjchem-2654	169	13	homo	homo	NOUN
eurjchem-2654	169	14	figure	figure	NOUN
eurjchem-2654	169	15	2	2	NUM
eurjchem-2654	169	16	.	.	PUNCT
eurjchem-2654	169	17	homo	homo	NOUN
eurjchem-2654	169	18	and	and	CCONJ
eurjchem-2654	169	19	lumo	lumo	NOUN
eurjchem-2654	169	20	molecular	molecular	ADJ
eurjchem-2654	169	21	orbitals	orbital	NOUN
eurjchem-2654	169	22	and	and	CCONJ
eurjchem-2654	169	23	their	their	PRON
eurjchem-2654	169	24	energy	energy	NOUN
eurjchem-2654	169	25	values	value	NOUN
eurjchem-2654	169	26	as	as	SCONJ
eurjchem-2654	169	27	estimated	estimate	VERB
eurjchem-2654	169	28	at	at	ADP
eurjchem-2654	169	29	the	the	DET
eurjchem-2654	169	30	b3lyp/6	b3lyp/6	NOUN
eurjchem-2654	169	31	-	-	PUNCT
eurjchem-2654	169	32	31	31	NUM
eurjchem-2654	169	33	g	g	SYM
eurjchem-2654	169	34	*	*	NOUN
eurjchem-2654	169	35	*	*	NOUN
eurjchem-2654	169	36	level	level	NOUN
eurjchem-2654	169	37	.	.	PUNCT
eurjchem-2654	170	1	compound	compound	NOUN
eurjchem-2654	170	2	1	1	NUM
eurjchem-2654	170	3	compound	compound	NOUN
eurjchem-2654	170	4	2	2	NUM
eurjchem-2654	170	5	compound	compound	NOUN
eurjchem-2654	170	6	3	3	NUM
eurjchem-2654	170	7	figure	figure	NOUN
eurjchem-2654	170	8	3	3	NUM
eurjchem-2654	170	9	.	.	PUNCT
eurjchem-2654	171	1	molecular	molecular	ADJ
eurjchem-2654	171	2	electrostatic	electrostatic	ADJ
eurjchem-2654	171	3	maps	map	NOUN
eurjchem-2654	171	4	of	of	ADP
eurjchem-2654	171	5	the	the	DET
eurjchem-2654	171	6	compounds	compound	NOUN
eurjchem-2654	171	7	1,2	1,2	NUM
eurjchem-2654	171	8	and	and	CCONJ
eurjchem-2654	171	9	3	3	NUM
eurjchem-2654	171	10	obtained	obtain	VERB
eurjchem-2654	171	11	using	use	VERB
eurjchem-2654	171	12	the	the	DET
eurjchem-2654	171	13	dft	dft	PROPN
eurjchem-2654	171	14	/	/	SYM
eurjchem-2654	171	15	b3lyp/6	b3lyp/6	PROPN
eurjchem-2654	171	16	-	-	X
eurjchem-2654	171	17	31	31	NUM
eurjchem-2654	171	18	g	g	NOUN
eurjchem-2654	171	19	*	*	NOUN
eurjchem-2654	171	20	*	*	PROPN
eurjchem-2654	171	21	method	method	NOUN
eurjchem-2654	171	22	.	.	PUNCT
eurjchem-2654	172	1	high	high	ADJ
eurjchem-2654	172	2	ehomo	ehomo	ADJ
eurjchem-2654	172	3	values	value	NOUN
eurjchem-2654	172	4	are	be	AUX
eurjchem-2654	172	5	probably	probably	ADV
eurjchem-2654	172	6	indicative	indicative	ADJ
eurjchem-2654	172	7	of	of	ADP
eurjchem-2654	172	8	a	a	DET
eurjchem-2654	172	9	propensity	propensity	NOUN
eurjchem-2654	172	10	of	of	ADP
eurjchem-2654	172	11	the	the	DET
eurjchem-2654	172	12	molecule	molecule	NOUN
eurjchem-2654	172	13	to	to	PART
eurjchem-2654	172	14	give	give	VERB
eurjchem-2654	172	15	electrons	electron	NOUN
eurjchem-2654	172	16	to	to	ADP
eurjchem-2654	172	17	suitable	suitable	ADJ
eurjchem-2654	172	18	acceptor	acceptor	NOUN
eurjchem-2654	172	19	molecules	molecule	NOUN
eurjchem-2654	172	20	with	with	ADP
eurjchem-2654	172	21	low	low	ADJ
eurjchem-2654	172	22	empty	empty	ADJ
eurjchem-2654	172	23	molecular	molecular	ADJ
eurjchem-2654	172	24	orbital	orbital	ADJ
eurjchem-2654	172	25	energies	energy	NOUN
eurjchem-2654	172	26	[	[	X
eurjchem-2654	172	27	39,40	39,40	NUM
eurjchem-2654	172	28	]	]	PUNCT
eurjchem-2654	172	29	.	.	PUNCT
eurjchem-2654	173	1	the	the	DET
eurjchem-2654	173	2	outermost	outermost	ADJ
eurjchem-2654	173	3	orbital	orbital	NOUN
eurjchem-2654	173	4	presumed	presume	VERB
eurjchem-2654	173	5	to	to	PART
eurjchem-2654	173	6	contain	contain	VERB
eurjchem-2654	173	7	electrons	electron	NOUN
eurjchem-2654	173	8	,	,	PUNCT
eurjchem-2654	173	9	homo	homo	NOUN
eurjchem-2654	173	10	,	,	PUNCT
eurjchem-2654	173	11	is	be	AUX
eurjchem-2654	173	12	thought	think	VERB
eurjchem-2654	173	13	to	to	PART
eurjchem-2654	173	14	operate	operate	VERB
eurjchem-2654	173	15	as	as	ADP
eurjchem-2654	173	16	an	an	DET
eurjchem-2654	173	17	electron	electron	NOUN
eurjchem-2654	173	18	donor	donor	NOUN
eurjchem-2654	173	19	.	.	PUNCT
eurjchem-2654	174	1	on	on	ADP
eurjchem-2654	174	2	the	the	DET
eurjchem-2654	174	3	other	other	ADJ
eurjchem-2654	174	4	hand	hand	NOUN
eurjchem-2654	174	5	,	,	PUNCT
eurjchem-2654	174	6	lumo	lumo	NOUN
eurjchem-2654	174	7	might	might	AUX
eurjchem-2654	174	8	be	be	AUX
eurjchem-2654	174	9	considered	consider	VERB
eurjchem-2654	174	10	to	to	PART
eurjchem-2654	174	11	be	be	AUX
eurjchem-2654	174	12	the	the	DET
eurjchem-2654	174	13	innermost	innermost	ADJ
eurjchem-2654	174	14	orbital	orbital	NOUN
eurjchem-2654	174	15	with	with	ADP
eurjchem-2654	174	16	open	open	ADJ
eurjchem-2654	174	17	spaces	space	NOUN
eurjchem-2654	174	18	for	for	ADP
eurjchem-2654	174	19	electrons	electron	NOUN
eurjchem-2654	174	20	to	to	PART
eurjchem-2654	174	21	enter	enter	VERB
eurjchem-2654	174	22	.	.	PUNCT
eurjchem-2654	175	1	molecular	molecular	ADJ
eurjchem-2654	175	2	orbitals	orbital	NOUN
eurjchem-2654	175	3	and	and	CCONJ
eurjchem-2654	175	4	their	their	PRON
eurjchem-2654	175	5	properties	property	NOUN
eurjchem-2654	175	6	are	be	AUX
eurjchem-2654	175	7	utilized	utilize	VERB
eurjchem-2654	175	8	to	to	PART
eurjchem-2654	175	9	explain	explain	VERB
eurjchem-2654	175	10	many	many	ADJ
eurjchem-2654	175	11	sorts	sort	NOUN
eurjchem-2654	175	12	of	of	ADP
eurjchem-2654	175	13	reactions	reaction	NOUN
eurjchem-2654	175	14	and	and	CCONJ
eurjchem-2654	175	15	to	to	PART
eurjchem-2654	175	16	forecast	forecast	VERB
eurjchem-2654	175	17	the	the	DET
eurjchem-2654	175	18	most	most	ADV
eurjchem-2654	175	19	reactive	reactive	ADJ
eurjchem-2654	175	20	position	position	NOUN
eurjchem-2654	175	21	in	in	ADP
eurjchem-2654	175	22	conjugated	conjugated	ADJ
eurjchem-2654	175	23	systems	system	NOUN
eurjchem-2654	175	24	.	.	PUNCT
eurjchem-2654	176	1	a	a	DET
eurjchem-2654	176	2	little	little	ADJ
eurjchem-2654	176	3	frontier	frontier	NOUN
eurjchem-2654	176	4	orbital	orbital	ADJ
eurjchem-2654	176	5	gap	gap	NOUN
eurjchem-2654	176	6	makes	make	VERB
eurjchem-2654	176	7	a	a	DET
eurjchem-2654	176	8	molecule	molecule	NOUN
eurjchem-2654	176	9	more	more	ADV
eurjchem-2654	176	10	polarizable	polarizable	ADJ
eurjchem-2654	176	11	and	and	CCONJ
eurjchem-2654	176	12	is	be	AUX
eurjchem-2654	176	13	typically	typically	ADV
eurjchem-2654	176	14	linked	link	VERB
eurjchem-2654	176	15	to	to	ADP
eurjchem-2654	176	16	a	a	DET
eurjchem-2654	176	17	high	high	ADJ
eurjchem-2654	176	18	level	level	NOUN
eurjchem-2654	176	19	of	of	ADP
eurjchem-2654	176	20	chemical	chemical	ADJ
eurjchem-2654	176	21	reactivity	reactivity	NOUN
eurjchem-2654	176	22	and	and	CCONJ
eurjchem-2654	176	23	a	a	DET
eurjchem-2654	176	24	poor	poor	ADJ
eurjchem-2654	176	25	level	level	NOUN
eurjchem-2654	176	26	of	of	ADP
eurjchem-2654	176	27	kinetic	kinetic	ADJ
eurjchem-2654	176	28	stability	stability	NOUN
eurjchem-2654	176	29	.	.	PUNCT
eurjchem-2654	177	1	homo	homo	NOUN
eurjchem-2654	177	2	and	and	CCONJ
eurjchem-2654	177	3	lumo	lumo	NOUN
eurjchem-2654	177	4	orbitals	orbital	NOUN
eurjchem-2654	177	5	and	and	CCONJ
eurjchem-2654	177	6	their	their	PRON
eurjchem-2654	177	7	energy	energy	NOUN
eurjchem-2654	177	8	values	value	NOUN
eurjchem-2654	177	9	are	be	AUX
eurjchem-2654	177	10	shown	show	VERB
eurjchem-2654	177	11	in	in	ADP
eurjchem-2654	177	12	figure	figure	NOUN
eurjchem-2654	177	13	2	2	NUM
eurjchem-2654	177	14	.	.	NOUN
eurjchem-2654	177	15	3.4	3.4	NUM
eurjchem-2654	177	16	.	.	PUNCT
eurjchem-2654	178	1	molecular	molecular	ADJ
eurjchem-2654	178	2	electrostatic	electrostatic	ADJ
eurjchem-2654	178	3	potential	potential	NOUN
eurjchem-2654	178	4	the	the	DET
eurjchem-2654	178	5	molecular	molecular	ADJ
eurjchem-2654	178	6	electrostatic	electrostatic	ADJ
eurjchem-2654	178	7	potential	potential	NOUN
eurjchem-2654	178	8	(	(	PUNCT
eurjchem-2654	178	9	mep	mep	PROPN
eurjchem-2654	178	10	)	)	PUNCT
eurjchem-2654	178	11	is	be	AUX
eurjchem-2654	178	12	frequently	frequently	ADV
eurjchem-2654	178	13	used	use	VERB
eurjchem-2654	178	14	to	to	PART
eurjchem-2654	178	15	understand	understand	VERB
eurjchem-2654	178	16	molecular	molecular	ADJ
eurjchem-2654	178	17	interactions	interaction	NOUN
eurjchem-2654	178	18	and	and	CCONJ
eurjchem-2654	178	19	as	as	ADP
eurjchem-2654	178	20	a	a	DET
eurjchem-2654	178	21	reactivity	reactivity	NOUN
eurjchem-2654	178	22	,	,	PUNCT
eurjchem-2654	178	23	map	map	NOUN
eurjchem-2654	178	24	splaying	splay	VERB
eurjchem-2654	178	25	most	most	ADV
eurjchem-2654	178	26	probable	probable	ADJ
eurjchem-2654	178	27	regions	region	NOUN
eurjchem-2654	178	28	for	for	ADP
eurjchem-2654	178	29	the	the	DET
eurjchem-2654	178	30	electrophilic	electrophilic	ADJ
eurjchem-2654	178	31	attack	attack	NOUN
eurjchem-2654	178	32	of	of	ADP
eurjchem-2654	178	33	charged	charge	VERB
eurjchem-2654	178	34	point	point	NOUN
eurjchem-2654	178	35	-	-	PUNCT
eurjchem-2654	178	36	like	like	ADJ
eurjchem-2654	178	37	reagents	reagent	NOUN
eurjchem-2654	178	38	on	on	ADP
eurjchem-2654	178	39	organic	organic	ADJ
eurjchem-2654	178	40	molecules	molecule	NOUN
eurjchem-2654	178	41	in	in	ADP
eurjchem-2654	178	42	studies	study	NOUN
eurjchem-2654	178	43	214	214	NUM
eurjchem-2654	178	44	rao	rao	NOUN
eurjchem-2654	178	45	and	and	CCONJ
eurjchem-2654	178	46	yadava	yadava	PROPN
eurjchem-2654	178	47	/	/	SYM
eurjchem-2654	178	48	european	european	PROPN
eurjchem-2654	178	49	journal	journal	PROPN
eurjchem-2654	178	50	of	of	ADP
eurjchem-2654	178	51	chemistry	chemistry	NOUN
eurjchem-2654	178	52	16	16	NUM
eurjchem-2654	178	53	(	(	PUNCT
eurjchem-2654	178	54	2	2	NUM
eurjchem-2654	178	55	)	)	PUNCT
eurjchem-2654	178	56	(	(	PUNCT
eurjchem-2654	178	57	2025	2025	NUM
eurjchem-2654	178	58	)	)	PUNCT
eurjchem-2654	178	59	207	207	NUM
eurjchem-2654	178	60	-	-	SYM
eurjchem-2654	178	61	221	221	NUM
eurjchem-2654	178	62	2025	2025	NUM
eurjchem-2654	178	63	–	–	PUNCT
eurjchem-2654	178	64	european	european	ADJ
eurjchem-2654	178	65	journal	journal	NOUN
eurjchem-2654	178	66	of	of	ADP
eurjchem-2654	178	67	chemistry	chemistry	NOUN
eurjchem-2654	178	68	–	–	PUNCT
eurjchem-2654	178	69	cc	cc	NOUN
eurjchem-2654	178	70	by	by	ADP
eurjchem-2654	178	71	nc	nc	PROPN
eurjchem-2654	178	72	–	–	PUNCT
eurjchem-2654	178	73	doi	doi	PROPN
eurjchem-2654	178	74	:	:	PUNCT
eurjchem-2654	178	75	10.5155	10.5155	NUM
eurjchem-2654	178	76	/	/	SYM
eurjchem-2654	178	77	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	178	78	-	-	PUNCT
eurjchem-2654	178	79	221.2654	221.2654	NUM
eurjchem-2654	178	80	table	table	NOUN
eurjchem-2654	178	81	4	4	NUM
eurjchem-2654	178	82	.	.	PUNCT
eurjchem-2654	178	83	frequency	frequency	NOUN
eurjchem-2654	178	84	of	of	ADP
eurjchem-2654	178	85	the	the	DET
eurjchem-2654	178	86	vibration	vibration	NOUN
eurjchem-2654	178	87	modes	mode	NOUN
eurjchem-2654	178	88	,	,	PUNCT
eurjchem-2654	178	89	relative	relative	ADJ
eurjchem-2654	178	90	intensity	intensity	NOUN
eurjchem-2654	178	91	and	and	CCONJ
eurjchem-2654	178	92	vibrational	vibrational	ADJ
eurjchem-2654	178	93	assignments	assignment	NOUN
eurjchem-2654	178	94	in	in	ADP
eurjchem-2654	178	95	the	the	DET
eurjchem-2654	178	96	spectra	spectra	NOUN
eurjchem-2654	178	97	of	of	ADP
eurjchem-2654	178	98	compound	compound	NOUN
eurjchem-2654	178	99	1	1	NUM
eurjchem-2654	178	100	.	.	PUNCT
eurjchem-2654	178	101	frequency	frequency	NOUN
eurjchem-2654	178	102	(	(	PUNCT
eurjchem-2654	178	103	cm-1	cm-1	PROPN
eurjchem-2654	178	104	)	)	PUNCT
eurjchem-2654	178	105	ir	ir	PROPN
eurjchem-2654	178	106	intensity	intensity	NOUN
eurjchem-2654	178	107	(	(	PUNCT
eurjchem-2654	178	108	km	km	NOUN
eurjchem-2654	178	109	/	/	SYM
eurjchem-2654	178	110	mol	mol	NOUN
eurjchem-2654	178	111	)	)	PUNCT
eurjchem-2654	178	112	vibrational	vibrational	ADJ
eurjchem-2654	178	113	assignments	assignment	NOUN
eurjchem-2654	178	114	17	17	NUM
eurjchem-2654	178	115	0.0222	0.0222	NUM
eurjchem-2654	178	116	ch3rocking	ch3rocke	VERB
eurjchem-2654	178	117	vibration	vibration	NOUN
eurjchem-2654	178	118	in	in	ADP
eurjchem-2654	178	119	the	the	DET
eurjchem-2654	178	120	plane	plane	NOUN
eurjchem-2654	178	121	134	134	NUM
eurjchem-2654	178	122	0.0626	0.0626	NUM
eurjchem-2654	178	123	ch3rocking	ch3rocking	NOUN
eurjchem-2654	178	124	vibration	vibration	NOUN
eurjchem-2654	178	125	in	in	ADP
eurjchem-2654	178	126	the	the	DET
eurjchem-2654	178	127	plane	plane	NOUN
eurjchem-2654	178	128	143	143	PROPN
eurjchem-2654	178	129	2.2150	2.2150	NUM
eurjchem-2654	178	130	ch3rocking	ch3rocke	VERB
eurjchem-2654	178	131	vibration	vibration	NOUN
eurjchem-2654	178	132	in	in	ADP
eurjchem-2654	178	133	the	the	DET
eurjchem-2654	178	134	plane	plane	NOUN
eurjchem-2654	178	135	177	177	NUM
eurjchem-2654	178	136	1.5207	1.5207	NUM
eurjchem-2654	178	137	ch3rocking	ch3rocke	VERB
eurjchem-2654	178	138	vibration	vibration	NOUN
eurjchem-2654	178	139	in	in	ADP
eurjchem-2654	178	140	the	the	DET
eurjchem-2654	178	141	plane	plane	NOUN
eurjchem-2654	178	142	203	203	NUM
eurjchem-2654	178	143	1.3063	1.3063	NUM
eurjchem-2654	178	144	ch3rocking	ch3rocke	VERB
eurjchem-2654	178	145	vibration	vibration	NOUN
eurjchem-2654	178	146	in	in	ADP
eurjchem-2654	178	147	the	the	DET
eurjchem-2654	178	148	plane	plane	NOUN
eurjchem-2654	178	149	210	210	NUM
eurjchem-2654	178	150	0.5117	0.5117	NUM
eurjchem-2654	178	151	ch3rocking	ch3rocke	VERB
eurjchem-2654	178	152	vibration	vibration	NOUN
eurjchem-2654	178	153	in	in	ADP
eurjchem-2654	178	154	the	the	DET
eurjchem-2654	178	155	plane	plane	NOUN
eurjchem-2654	178	156	279	279	NUM
eurjchem-2654	178	157	0.3161	0.3161	NUM
eurjchem-2654	178	158	ch3rocking	ch3rocke	VERB
eurjchem-2654	178	159	vibration	vibration	NOUN
eurjchem-2654	178	160	in	in	ADP
eurjchem-2654	178	161	the	the	DET
eurjchem-2654	178	162	plane	plane	NOUN
eurjchem-2654	178	163	455	455	NUM
eurjchem-2654	178	164	19.2052	19.2052	NUM
eurjchem-2654	178	165	two	two	NUM
eurjchem-2654	178	166	benzene	benzene	NOUN
eurjchem-2654	178	167	rings	ring	NOUN
eurjchem-2654	178	168	stretching	stretch	VERB
eurjchem-2654	178	169	in	in	ADP
eurjchem-2654	178	170	a	a	DET
eurjchem-2654	178	171	plane	plane	NOUN
eurjchem-2654	178	172	480	480	NUM
eurjchem-2654	178	173	7.9702	7.9702	NUM
eurjchem-2654	178	174	single	single	ADJ
eurjchem-2654	178	175	benzene	benzene	NOUN
eurjchem-2654	178	176	ring	ring	NOUN
eurjchem-2654	178	177	vibrates	vibrate	VERB
eurjchem-2654	178	178	531	531	NUM
eurjchem-2654	178	179	32.6503	32.6503	NUM
eurjchem-2654	178	180	single	single	ADJ
eurjchem-2654	178	181	benzene	benzene	NOUN
eurjchem-2654	178	182	ring	ring	NOUN
eurjchem-2654	178	183	stretching	stretch	VERB
eurjchem-2654	178	184	638	638	NUM
eurjchem-2654	178	185	3.3530	3.3530	NUM
eurjchem-2654	178	186	two	two	NUM
eurjchem-2654	178	187	benzene	benzene	NOUN
eurjchem-2654	178	188	ring	ring	NOUN
eurjchem-2654	178	189	stretching	stretch	VERB
eurjchem-2654	178	190	697	697	NUM
eurjchem-2654	178	191	16.8579	16.8579	NUM
eurjchem-2654	178	192	two	two	NUM
eurjchem-2654	178	193	connected	connected	ADJ
eurjchem-2654	178	194	benzene	benzene	NOUN
eurjchem-2654	178	195	ring	ring	NOUN
eurjchem-2654	178	196	stretching	stretch	VERB
eurjchem-2654	178	197	718	718	NUM
eurjchem-2654	178	198	18.3474	18.3474	NUM
eurjchem-2654	179	1	c	c	X
eurjchem-2654	179	2	=	=	X
eurjchem-2654	179	3	o	o	X
eurjchem-2654	179	4	out	out	ADP
eurjchem-2654	179	5	of	of	ADP
eurjchem-2654	179	6	plane	plane	NOUN
eurjchem-2654	179	7	deformation	deformation	NOUN
eurjchem-2654	179	8	759	759	NUM
eurjchem-2654	179	9	35.6510	35.6510	NUM
eurjchem-2654	179	10	c	c	X
eurjchem-2654	179	11	-	-	PUNCT
eurjchem-2654	179	12	f	f	ADJ
eurjchem-2654	179	13	stretching	stretching	NOUN
eurjchem-2654	179	14	of	of	ADP
eurjchem-2654	179	15	the	the	DET
eurjchem-2654	179	16	benzene	benzene	NOUN
eurjchem-2654	179	17	ring	ring	NOUN
eurjchem-2654	179	18	782	782	NUM
eurjchem-2654	179	19	8.3891	8.3891	NUM
eurjchem-2654	179	20	n	n	CCONJ
eurjchem-2654	179	21	-	-	PUNCT
eurjchem-2654	179	22	h	h	NOUN
eurjchem-2654	179	23	stretching	stretching	NOUN
eurjchem-2654	179	24	of	of	ADP
eurjchem-2654	179	25	two	two	NUM
eurjchem-2654	179	26	connected	connect	VERB
eurjchem-2654	179	27	benzene	benzene	NOUN
eurjchem-2654	179	28	rings	ring	NOUN
eurjchem-2654	179	29	878	878	NUM
eurjchem-2654	179	30	32.0762	32.0762	NUM
eurjchem-2654	179	31	stretching	stretch	VERB
eurjchem-2654	179	32	in	in	ADP
eurjchem-2654	179	33	single	single	ADJ
eurjchem-2654	179	34	benzene	benzene	NOUN
eurjchem-2654	179	35	ring	ring	NOUN
eurjchem-2654	179	36	906	906	NUM
eurjchem-2654	179	37	28.3564	28.3564	NUM
eurjchem-2654	179	38	c	c	NOUN
eurjchem-2654	179	39	=	=	SYM
eurjchem-2654	179	40	n	n	NOUN
eurjchem-2654	179	41	stretching	stretch	VERB
eurjchem-2654	179	42	in	in	ADP
eurjchem-2654	179	43	benzene	benzene	NOUN
eurjchem-2654	179	44	ring	ring	NOUN
eurjchem-2654	179	45	1006	1006	NUM
eurjchem-2654	179	46	32.0315	32.0315	NUM
eurjchem-2654	179	47	o	o	PROPN
eurjchem-2654	179	48	-	-	PROPN
eurjchem-2654	179	49	ch3	ch3	ADJ
eurjchem-2654	179	50	stretching	stretching	NOUN
eurjchem-2654	179	51	attached	attach	VERB
eurjchem-2654	179	52	with	with	ADP
eurjchem-2654	179	53	benzene	benzene	NOUN
eurjchem-2654	179	54	ring	ring	NOUN
eurjchem-2654	179	55	1017	1017	NUM
eurjchem-2654	179	56	2.6038	2.6038	NUM
eurjchem-2654	179	57	ch3rocking	ch3rocke	VERB
eurjchem-2654	179	58	vibration	vibration	NOUN
eurjchem-2654	179	59	in	in	ADP
eurjchem-2654	179	60	plane	plane	NOUN
eurjchem-2654	179	61	1022	1022	NUM
eurjchem-2654	180	1	5.8639	5.8639	NUM
eurjchem-2654	180	2	stretching	stretch	VERB
eurjchem-2654	180	3	in	in	ADP
eurjchem-2654	180	4	a	a	DET
eurjchem-2654	180	5	benzene	benzene	NOUN
eurjchem-2654	180	6	ring	ring	NOUN
eurjchem-2654	180	7	attached	attach	VERB
eurjchem-2654	180	8	with	with	ADP
eurjchem-2654	180	9	fixed	fix	VERB
eurjchem-2654	180	10	o	o	NOUN
eurjchem-2654	180	11	-	-	NOUN
eurjchem-2654	180	12	atom	atom	ADJ
eurjchem-2654	180	13	1047	1047	NUM
eurjchem-2654	180	14	55.5160	55.5160	NUM
eurjchem-2654	180	15	c	c	X
eurjchem-2654	180	16	-	-	PUNCT
eurjchem-2654	180	17	ch3	ch3	PROPN
eurjchem-2654	180	18	stretching	stretch	VERB
eurjchem-2654	180	19	1138	1138	NUM
eurjchem-2654	180	20	4.0690	4.0690	NUM
eurjchem-2654	180	21	ch2rocking	ch2rocke	VERB
eurjchem-2654	180	22	vibration	vibration	NOUN
eurjchem-2654	180	23	1266	1266	NUM
eurjchem-2654	180	24	36.4754	36.4754	NUM
eurjchem-2654	180	25	stretching	stretching	NOUN
eurjchem-2654	180	26	in	in	ADP
eurjchem-2654	180	27	single	single	ADJ
eurjchem-2654	180	28	benzene	benzene	NOUN
eurjchem-2654	180	29	ring	ring	NOUN
eurjchem-2654	180	30	1304	1304	NUM
eurjchem-2654	180	31	17.3420	17.3420	NUM
eurjchem-2654	180	32	stretching	stretching	NOUN
eurjchem-2654	180	33	in	in	ADP
eurjchem-2654	180	34	single	single	ADJ
eurjchem-2654	180	35	benzene	benzene	NOUN
eurjchem-2654	180	36	ring	ring	NOUN
eurjchem-2654	180	37	1332	1332	NUM
eurjchem-2654	180	38	41.3553	41.3553	NUM
eurjchem-2654	181	1	c	c	NOUN
eurjchem-2654	181	2	-	-	PUNCT
eurjchem-2654	181	3	n	n	ADV
eurjchem-2654	181	4	stretching	stretching	NOUN
eurjchem-2654	181	5	attached	attach	VERB
eurjchem-2654	181	6	with	with	ADP
eurjchem-2654	181	7	two	two	NUM
eurjchem-2654	181	8	benzene	benzene	NOUN
eurjchem-2654	181	9	rings	ring	NOUN
eurjchem-2654	181	10	1377	1377	NUM
eurjchem-2654	181	11	2.2911	2.2911	NUM
eurjchem-2654	181	12	c	c	X
eurjchem-2654	181	13	-	-	PUNCT
eurjchem-2654	181	14	h3	h3	NOUN
eurjchem-2654	181	15	scissoring	scissor	VERB
eurjchem-2654	181	16	vibration	vibration	NOUN
eurjchem-2654	181	17	in	in	ADP
eurjchem-2654	181	18	the	the	DET
eurjchem-2654	181	19	same	same	ADJ
eurjchem-2654	181	20	plane	plane	NOUN
eurjchem-2654	181	21	1407	1407	NUM
eurjchem-2654	181	22	370.8627	370.8627	NUM
eurjchem-2654	181	23	c	c	AUX
eurjchem-2654	181	24	=	=	PRON
eurjchem-2654	181	25	n	n	NOUN
eurjchem-2654	181	26	stretching	stretch	VERB
eurjchem-2654	181	27	attached	attach	VERB
eurjchem-2654	181	28	with	with	ADP
eurjchem-2654	181	29	two	two	NUM
eurjchem-2654	181	30	benzene	benzene	NOUN
eurjchem-2654	181	31	ring	ring	NOUN
eurjchem-2654	181	32	1422	1422	NUM
eurjchem-2654	181	33	171.3653	171.3653	NUM
eurjchem-2654	181	34	ch3scissoring	ch3scissoring	NOUN
eurjchem-2654	181	35	vibration	vibration	NOUN
eurjchem-2654	181	36	1437	1437	NUM
eurjchem-2654	181	37	5.7732	5.7732	NUM
eurjchem-2654	181	38	ch3rocking	ch3rocke	VERB
eurjchem-2654	181	39	vibration	vibration	NOUN
eurjchem-2654	181	40	1439	1439	NUM
eurjchem-2654	181	41	7.3614	7.3614	NUM
eurjchem-2654	181	42	ch2scissoring	ch2scissoring	NOUN
eurjchem-2654	181	43	vibration	vibration	NOUN
eurjchem-2654	181	44	1455	1455	NUM
eurjchem-2654	181	45	6.4320	6.4320	NUM
eurjchem-2654	181	46	ch2rocking	ch2rocke	VERB
eurjchem-2654	181	47	vibration	vibration	NOUN
eurjchem-2654	181	48	1458	1458	NUM
eurjchem-2654	181	49	36.2467	36.2467	NUM
eurjchem-2654	181	50	ch2scissoring	ch2scissore	VERB
eurjchem-2654	181	51	vibration	vibration	NOUN
eurjchem-2654	181	52	1460	1460	NUM
eurjchem-2654	181	53	906.9779	906.9779	NUM
eurjchem-2654	181	54	n	n	CCONJ
eurjchem-2654	181	55	-	-	PUNCT
eurjchem-2654	181	56	hstretching	hstretching	NOUN
eurjchem-2654	181	57	vibration	vibration	NOUN
eurjchem-2654	181	58	1466	1466	NUM
eurjchem-2654	181	59	27.7286	27.7286	NUM
eurjchem-2654	181	60	ch2scissoring	ch2scissoring	NOUN
eurjchem-2654	181	61	vibration	vibration	NOUN
eurjchem-2654	181	62	1499	1499	NUM
eurjchem-2654	181	63	294.8916	294.8916	NUM
eurjchem-2654	181	64	scissoring	scissor	VERB
eurjchem-2654	181	65	vibration	vibration	NOUN
eurjchem-2654	181	66	1524	1524	NUM
eurjchem-2654	181	67	439.4134	439.4134	NUM
eurjchem-2654	181	68	c	c	X
eurjchem-2654	181	69	=	=	VERB
eurjchem-2654	181	70	nstretching	nstretche	VERB
eurjchem-2654	181	71	two	two	NUM
eurjchem-2654	181	72	benzene	benzene	NOUN
eurjchem-2654	181	73	rings	ring	NOUN
eurjchem-2654	181	74	attached	attach	VERB
eurjchem-2654	181	75	with	with	ADP
eurjchem-2654	181	76	each	each	DET
eurjchem-2654	181	77	other	other	ADJ
eurjchem-2654	181	78	1557	1557	NUM
eurjchem-2654	181	79	205.6282	205.6282	NUM
eurjchem-2654	181	80	stretching	stretch	VERB
eurjchem-2654	181	81	in	in	ADP
eurjchem-2654	181	82	two	two	NUM
eurjchem-2654	181	83	connected	connect	VERB
eurjchem-2654	181	84	benzene	benzene	NOUN
eurjchem-2654	181	85	rings	ring	NOUN
eurjchem-2654	181	86	1572	1572	NUM
eurjchem-2654	181	87	127.5731	127.5731	NUM
eurjchem-2654	181	88	stretching	stretch	VERB
eurjchem-2654	181	89	in	in	ADP
eurjchem-2654	181	90	benzene	benzene	NOUN
eurjchem-2654	181	91	ring	ring	NOUN
eurjchem-2654	181	92	1597	1597	NUM
eurjchem-2654	181	93	175.6831	175.6831	NUM
eurjchem-2654	181	94	stretching	stretch	VERB
eurjchem-2654	181	95	in	in	ADP
eurjchem-2654	181	96	single	single	ADJ
eurjchem-2654	181	97	benzene	benzene	NOUN
eurjchem-2654	181	98	ring	ring	NOUN
eurjchem-2654	181	99	1608	1608	NUM
eurjchem-2654	181	100	26.0594	26.0594	NUM
eurjchem-2654	181	101	stretching	stretching	NOUN
eurjchem-2654	181	102	in	in	ADP
eurjchem-2654	181	103	single	single	ADJ
eurjchem-2654	181	104	benzene	benzene	NOUN
eurjchem-2654	181	105	ring	ring	NOUN
eurjchem-2654	181	106	1618	1618	NUM
eurjchem-2654	181	107	164.1261	164.1261	NUM
eurjchem-2654	181	108	stretching	stretching	NOUN
eurjchem-2654	181	109	in	in	ADP
eurjchem-2654	181	110	a	a	DET
eurjchem-2654	181	111	benzene	benzene	NOUN
eurjchem-2654	181	112	ring	ring	NOUN
eurjchem-2654	181	113	connected	connect	VERB
eurjchem-2654	181	114	with	with	ADP
eurjchem-2654	181	115	other	other	ADJ
eurjchem-2654	181	116	benzene	benzene	NOUN
eurjchem-2654	181	117	ring	ring	NOUN
eurjchem-2654	181	118	1718	1718	NUM
eurjchem-2654	181	119	238.7300	238.7300	NUM
eurjchem-2654	181	120	c	c	X
eurjchem-2654	181	121	=	=	X
eurjchem-2654	181	122	o	o	X
eurjchem-2654	181	123	out	out	ADP
eurjchem-2654	181	124	of	of	ADP
eurjchem-2654	181	125	plane	plane	NOUN
eurjchem-2654	181	126	deformation	deformation	NOUN
eurjchem-2654	181	127	2277	2277	NUM
eurjchem-2654	181	128	135.5385	135.5385	NUM
eurjchem-2654	181	129	c≡c	c≡c	PROPN
eurjchem-2654	181	130	stretching	stretch	VERB
eurjchem-2654	181	131	2932	2932	NUM
eurjchem-2654	181	132	52.9608	52.9608	NUM
eurjchem-2654	181	133	ch3symmetrical	ch3symmetrical	ADJ
eurjchem-2654	181	134	vibration	vibration	NOUN
eurjchem-2654	181	135	2943	2943	NUM
eurjchem-2654	181	136	21.2772	21.2772	NUM
eurjchem-2654	181	137	ch3symmetrical	ch3symmetrical	ADJ
eurjchem-2654	181	138	vibration	vibration	NOUN
eurjchem-2654	181	139	3008	3008	NUM
eurjchem-2654	181	140	6.7612	6.7612	NUM
eurjchem-2654	181	141	ch2antisymmetrically	ch2antisymmetrically	ADV
eurjchem-2654	181	142	vibration	vibration	NOUN
eurjchem-2654	181	143	3011	3011	NUM
eurjchem-2654	181	144	6.1131	6.1131	NUM
eurjchem-2654	181	145	ch3antisymmetrically	ch3antisymmetrically	ADV
eurjchem-2654	181	146	vibration	vibration	NOUN
eurjchem-2654	181	147	3062	3062	NUM
eurjchem-2654	181	148	19.4688	19.4688	NUM
eurjchem-2654	181	149	ch2symmetrically	ch2symmetrically	ADV
eurjchem-2654	181	150	vibration	vibration	NOUN
eurjchem-2654	181	151	of	of	ADP
eurjchem-2654	181	152	biological	biological	ADJ
eurjchem-2654	181	153	recognition	recognition	NOUN
eurjchem-2654	181	154	and	and	CCONJ
eurjchem-2654	181	155	hydrogen	hydrogen	NOUN
eurjchem-2654	181	156	-	-	PUNCT
eurjchem-2654	181	157	bonding	bonding	NOUN
eurjchem-2654	181	158	interactions	interaction	NOUN
eurjchem-2654	182	1	[	[	X
eurjchem-2654	182	2	41	41	NUM
eurjchem-2654	182	3	]	]	PUNCT
eurjchem-2654	182	4	.	.	PUNCT
eurjchem-2654	183	1	it	it	PRON
eurjchem-2654	183	2	is	be	AUX
eurjchem-2654	183	3	a	a	DET
eurjchem-2654	183	4	highly	highly	ADV
eurjchem-2654	183	5	useful	useful	ADJ
eurjchem-2654	183	6	tool	tool	NOUN
eurjchem-2654	183	7	for	for	ADP
eurjchem-2654	183	8	molecular	molecular	ADJ
eurjchem-2654	183	9	modeling	modeling	NOUN
eurjchem-2654	183	10	investigations	investigation	NOUN
eurjchem-2654	183	11	.	.	PUNCT
eurjchem-2654	184	1	predicting	predict	VERB
eurjchem-2654	184	2	potential	potential	ADJ
eurjchem-2654	184	3	interactions	interaction	NOUN
eurjchem-2654	184	4	between	between	ADP
eurjchem-2654	184	5	various	various	ADJ
eurjchem-2654	184	6	geometries	geometry	NOUN
eurjchem-2654	184	7	is	be	AUX
eurjchem-2654	184	8	made	make	VERB
eurjchem-2654	184	9	simple	simple	ADJ
eurjchem-2654	184	10	by	by	ADP
eurjchem-2654	184	11	mep	mep	PROPN
eurjchem-2654	184	12	.	.	PUNCT
eurjchem-2654	185	1	different	different	ADJ
eurjchem-2654	185	2	colors	color	NOUN
eurjchem-2654	185	3	are	be	AUX
eurjchem-2654	185	4	used	use	VERB
eurjchem-2654	185	5	to	to	PART
eurjchem-2654	185	6	illustrate	illustrate	VERB
eurjchem-2654	185	7	the	the	DET
eurjchem-2654	185	8	various	various	ADJ
eurjchem-2654	185	9	electrostatic	electrostatic	ADJ
eurjchem-2654	185	10	potential	potential	ADJ
eurjchem-2654	185	11	levels	level	NOUN
eurjchem-2654	185	12	.	.	PUNCT
eurjchem-2654	186	1	potential	potential	ADJ
eurjchem-2654	186	2	growth	growth	NOUN
eurjchem-2654	186	3	in	in	ADP
eurjchem-2654	186	4	the	the	DET
eurjchem-2654	186	5	following	follow	VERB
eurjchem-2654	186	6	order	order	NOUN
eurjchem-2654	186	7	:	:	PUNCT
eurjchem-2654	186	8	red	red	ADJ
eurjchem-2654	186	9	,	,	PUNCT
eurjchem-2654	186	10	orange	orange	ADJ
eurjchem-2654	186	11	,	,	PUNCT
eurjchem-2654	186	12	yellow	yellow	ADJ
eurjchem-2654	186	13	,	,	PUNCT
eurjchem-2654	186	14	green	green	ADJ
eurjchem-2654	186	15	,	,	PUNCT
eurjchem-2654	186	16	and	and	CCONJ
eurjchem-2654	186	17	blue	blue	ADJ
eurjchem-2654	186	18	.	.	PUNCT
eurjchem-2654	187	1	the	the	DET
eurjchem-2654	187	2	significance	significance	NOUN
eurjchem-2654	187	3	of	of	ADP
eurjchem-2654	187	4	mep	mep	PROPN
eurjchem-2654	187	5	rests	rest	VERB
eurjchem-2654	187	6	in	in	ADP
eurjchem-2654	187	7	its	its	PRON
eurjchem-2654	187	8	ability	ability	NOUN
eurjchem-2654	187	9	to	to	PART
eurjchem-2654	187	10	dynamically	dynamically	ADV
eurjchem-2654	187	11	display	display	VERB
eurjchem-2654	187	12	the	the	DET
eurjchem-2654	187	13	molecular	molecular	ADJ
eurjchem-2654	187	14	size	size	NOUN
eurjchem-2654	187	15	,	,	PUNCT
eurjchem-2654	187	16	shape	shape	NOUN
eurjchem-2654	187	17	,	,	PUNCT
eurjchem-2654	187	18	and	and	CCONJ
eurjchem-2654	187	19	regions	region	NOUN
eurjchem-2654	187	20	of	of	ADP
eurjchem-2654	187	21	positive	positive	ADJ
eurjchem-2654	187	22	,	,	PUNCT
eurjchem-2654	187	23	negative	negative	ADJ
eurjchem-2654	187	24	,	,	PUNCT
eurjchem-2654	187	25	and	and	CCONJ
eurjchem-2654	187	26	neutral	neutral	ADJ
eurjchem-2654	187	27	electrostatic	electrostatic	ADJ
eurjchem-2654	187	28	potential	potential	NOUN
eurjchem-2654	187	29	.	.	PUNCT
eurjchem-2654	188	1	mep	mep	PROPN
eurjchem-2654	188	2	is	be	AUX
eurjchem-2654	188	3	also	also	ADV
eurjchem-2654	188	4	very	very	ADV
eurjchem-2654	188	5	helpful	helpful	ADJ
eurjchem-2654	188	6	in	in	ADP
eurjchem-2654	188	7	the	the	DET
eurjchem-2654	188	8	study	study	NOUN
eurjchem-2654	188	9	of	of	ADP
eurjchem-2654	188	10	molecular	molecular	ADJ
eurjchem-2654	188	11	structure	structure	NOUN
eurjchem-2654	188	12	and	and	CCONJ
eurjchem-2654	188	13	the	the	DET
eurjchem-2654	188	14	relationship	relationship	NOUN
eurjchem-2654	188	15	between	between	ADP
eurjchem-2654	188	16	it	it	PRON
eurjchem-2654	188	17	and	and	CCONJ
eurjchem-2654	188	18	its	its	PRON
eurjchem-2654	188	19	physiochemical	physiochemical	ADJ
eurjchem-2654	188	20	properties	property	NOUN
eurjchem-2654	188	21	.	.	PUNCT
eurjchem-2654	189	1	the	the	DET
eurjchem-2654	189	2	mep	mep	PROPN
eurjchem-2654	189	3	map	map	NOUN
eurjchem-2654	189	4	of	of	ADP
eurjchem-2654	189	5	the	the	DET
eurjchem-2654	189	6	compounds	compound	NOUN
eurjchem-2654	189	7	is	be	AUX
eurjchem-2654	189	8	shown	show	VERB
eurjchem-2654	189	9	in	in	ADP
eurjchem-2654	189	10	figure	figure	NOUN
eurjchem-2654	189	11	3	3	NUM
eurjchem-2654	189	12	.	.	PUNCT
eurjchem-2654	190	1	in	in	ADP
eurjchem-2654	190	2	figure	figure	NOUN
eurjchem-2654	190	3	3	3	NUM
eurjchem-2654	190	4	it	it	PRON
eurjchem-2654	190	5	has	have	AUX
eurjchem-2654	190	6	been	be	AUX
eurjchem-2654	190	7	observed	observe	VERB
eurjchem-2654	190	8	that	that	SCONJ
eurjchem-2654	190	9	the	the	DET
eurjchem-2654	190	10	negative	negative	ADJ
eurjchem-2654	190	11	region	region	NOUN
eurjchem-2654	190	12	is	be	AUX
eurjchem-2654	190	13	related	relate	VERB
eurjchem-2654	190	14	to	to	ADP
eurjchem-2654	190	15	electrophilic	electrophilic	ADJ
eurjchem-2654	190	16	reactivity	reactivity	NOUN
eurjchem-2654	190	17	(	(	PUNCT
eurjchem-2654	190	18	red	red	ADJ
eurjchem-2654	190	19	color	color	NOUN
eurjchem-2654	190	20	)	)	PUNCT
eurjchem-2654	190	21	,	,	PUNCT
eurjchem-2654	190	22	while	while	SCONJ
eurjchem-2654	190	23	the	the	DET
eurjchem-2654	190	24	positive	positive	ADJ
eurjchem-2654	190	25	regions	region	NOUN
eurjchem-2654	190	26	are	be	AUX
eurjchem-2654	190	27	related	relate	VERB
eurjchem-2654	190	28	to	to	ADP
eurjchem-2654	190	29	nucleophilic	nucleophilic	ADJ
eurjchem-2654	190	30	reactivity	reactivity	NOUN
eurjchem-2654	190	31	(	(	PUNCT
eurjchem-2654	190	32	blue	blue	ADJ
eurjchem-2654	190	33	color	color	NOUN
eurjchem-2654	190	34	)	)	PUNCT
eurjchem-2654	190	35	.	.	PUNCT
eurjchem-2654	191	1	it	it	PRON
eurjchem-2654	191	2	is	be	AUX
eurjchem-2654	191	3	evident	evident	ADJ
eurjchem-2654	191	4	that	that	SCONJ
eurjchem-2654	191	5	the	the	DET
eurjchem-2654	191	6	electron	electron	NOUN
eurjchem-2654	191	7	densities	density	NOUN
eurjchem-2654	191	8	are	be	AUX
eurjchem-2654	191	9	very	very	ADV
eurjchem-2654	191	10	low	low	ADJ
eurjchem-2654	191	11	at	at	ADP
eurjchem-2654	191	12	the	the	DET
eurjchem-2654	191	13	outer	outer	ADJ
eurjchem-2654	191	14	surface	surface	NOUN
eurjchem-2654	191	15	and	and	CCONJ
eurjchem-2654	191	16	near	near	ADP
eurjchem-2654	191	17	the	the	DET
eurjchem-2654	191	18	hydrogen	hydrogen	NOUN
eurjchem-2654	191	19	atoms	atom	NOUN
eurjchem-2654	191	20	(	(	PUNCT
eurjchem-2654	191	21	blue	blue	ADJ
eurjchem-2654	191	22	and	and	CCONJ
eurjchem-2654	191	23	light	light	ADJ
eurjchem-2654	191	24	blue	blue	ADJ
eurjchem-2654	191	25	region	region	NOUN
eurjchem-2654	191	26	)	)	PUNCT
eurjchem-2654	191	27	,	,	PUNCT
eurjchem-2654	191	28	indicating	indicate	VERB
eurjchem-2654	191	29	positive	positive	ADJ
eurjchem-2654	191	30	electrostatic	electrostatic	ADJ
eurjchem-2654	191	31	potentials	potential	NOUN
eurjchem-2654	191	32	.	.	PUNCT
eurjchem-2654	192	1	3.5	3.5	X
eurjchem-2654	192	2	.	.	PUNCT
eurjchem-2654	193	1	infrared	infrared	PROPN
eurjchem-2654	193	2	spectra	spectra	PROPN
eurjchem-2654	193	3	the	the	DET
eurjchem-2654	193	4	infrared	infrared	ADJ
eurjchem-2654	193	5	spectra	spectra	NOUN
eurjchem-2654	193	6	of	of	ADP
eurjchem-2654	193	7	the	the	DET
eurjchem-2654	193	8	compounds	compound	NOUN
eurjchem-2654	193	9	in	in	ADP
eurjchem-2654	193	10	the	the	DET
eurjchem-2654	193	11	range	range	NOUN
eurjchem-2654	193	12	of	of	ADP
eurjchem-2654	193	13	400	400	NUM
eurjchem-2654	193	14	to	to	ADP
eurjchem-2654	193	15	3800	3800	NUM
eurjchem-2654	193	16	cm-1	cm-1	VERB
eurjchem-2654	193	17	have	have	AUX
eurjchem-2654	193	18	been	be	AUX
eurjchem-2654	193	19	calculated	calculate	VERB
eurjchem-2654	193	20	and	and	CCONJ
eurjchem-2654	193	21	are	be	AUX
eurjchem-2654	193	22	presented	present	VERB
eurjchem-2654	193	23	in	in	ADP
eurjchem-2654	193	24	tables	table	NOUN
eurjchem-2654	193	25	4	4	NUM
eurjchem-2654	193	26	-	-	SYM
eurjchem-2654	193	27	6	6	NUM
eurjchem-2654	193	28	.	.	PUNCT
eurjchem-2654	194	1	the	the	DET
eurjchem-2654	194	2	calculated	calculate	VERB
eurjchem-2654	194	3	ir	ir	PROPN
eurjchem-2654	194	4	frequencies	frequency	NOUN
eurjchem-2654	194	5	have	have	AUX
eurjchem-2654	194	6	been	be	AUX
eurjchem-2654	194	7	scaled	scale	VERB
eurjchem-2654	194	8	with	with	ADP
eurjchem-2654	194	9	a	a	DET
eurjchem-2654	194	10	scaling	scale	VERB
eurjchem-2654	194	11	factor	factor	NOUN
eurjchem-2654	194	12	of	of	ADP
eurjchem-2654	194	13	0.9679	0.9679	NUM
eurjchem-2654	194	14	[	[	X
eurjchem-2654	194	15	19,42	19,42	NOUN
eurjchem-2654	194	16	]	]	PUNCT
eurjchem-2654	194	17	.	.	PUNCT
eurjchem-2654	195	1	normal	normal	ADJ
eurjchem-2654	195	2	vibrational	vibrational	NOUN
eurjchem-2654	195	3	modes	mode	NOUN
eurjchem-2654	195	4	have	have	AUX
eurjchem-2654	195	5	been	be	AUX
eurjchem-2654	195	6	assigned	assign	VERB
eurjchem-2654	195	7	on	on	ADP
eurjchem-2654	195	8	their	their	PRON
eurjchem-2654	195	9	corresponding	corresponding	ADJ
eurjchem-2654	195	10	vibrational	vibrational	ADJ
eurjchem-2654	195	11	characteristics	characteristic	NOUN
eurjchem-2654	195	12	.	.	PUNCT
eurjchem-2654	196	1	infrared	infrared	PROPN
eurjchem-2654	196	2	(	(	PUNCT
eurjchem-2654	196	3	ir	ir	NOUN
eurjchem-2654	196	4	)	)	PUNCT
eurjchem-2654	196	5	spectra	spectra	NOUN
eurjchem-2654	196	6	effectively	effectively	ADV
eurjchem-2654	196	7	identify	identify	VERB
eurjchem-2654	196	8	specific	specific	ADJ
eurjchem-2654	196	9	functional	functional	ADJ
eurjchem-2654	196	10	groups	group	NOUN
eurjchem-2654	196	11	,	,	PUNCT
eurjchem-2654	196	12	particularly	particularly	ADV
eurjchem-2654	196	13	in	in	ADP
eurjchem-2654	196	14	larger	large	ADJ
eurjchem-2654	196	15	molecules	molecule	NOUN
eurjchem-2654	196	16	.	.	PUNCT
eurjchem-2654	197	1	the	the	DET
eurjchem-2654	197	2	molecules	molecule	NOUN
eurjchem-2654	197	3	exhibit	exhibit	VERB
eurjchem-2654	197	4	a	a	DET
eurjchem-2654	197	5	syn	syn	NOUN
eurjchem-2654	197	6	conformation	conformation	NOUN
eurjchem-2654	197	7	and	and	CCONJ
eurjchem-2654	197	8	structural	structural	ADJ
eurjchem-2654	197	9	symmetry	symmetry	NOUN
eurjchem-2654	197	10	,	,	PUNCT
eurjchem-2654	197	11	with	with	SCONJ
eurjchem-2654	197	12	no	no	DET
eurjchem-2654	197	13	imaginary	imaginary	ADJ
eurjchem-2654	197	14	wavenumbers	wavenumber	NOUN
eurjchem-2654	197	15	detected	detect	VERB
eurjchem-2654	197	16	,	,	PUNCT
eurjchem-2654	197	17	confirming	confirm	VERB
eurjchem-2654	197	18	their	their	PRON
eurjchem-2654	197	19	stability	stability	NOUN
eurjchem-2654	197	20	.	.	PUNCT
eurjchem-2654	198	1	vibrational	vibrational	ADJ
eurjchem-2654	198	2	spectroscopy	spectroscopy	NOUN
eurjchem-2654	198	3	has	have	AUX
eurjchem-2654	198	4	contributed	contribute	VERB
eurjchem-2654	198	5	significantly	significantly	ADV
eurjchem-2654	198	6	to	to	ADP
eurjchem-2654	198	7	understanding	understand	VERB
eurjchem-2654	198	8	the	the	DET
eurjchem-2654	198	9	structural	structural	ADJ
eurjchem-2654	198	10	and	and	CCONJ
eurjchem-2654	198	11	physicochemical	physicochemical	ADJ
eurjchem-2654	198	12	properties	property	NOUN
eurjchem-2654	198	13	of	of	ADP
eurjchem-2654	198	14	crystals	crystal	NOUN
eurjchem-2654	198	15	and	and	CCONJ
eurjchem-2654	198	16	molecular	molecular	ADJ
eurjchem-2654	198	17	systems	system	NOUN
eurjchem-2654	198	18	.	.	PUNCT
eurjchem-2654	199	1	fundamental	fundamental	ADJ
eurjchem-2654	199	2	vibrations	vibration	NOUN
eurjchem-2654	199	3	have	have	AUX
eurjchem-2654	199	4	been	be	AUX
eurjchem-2654	199	5	systematically	systematically	ADV
eurjchem-2654	199	6	assigned	assign	VERB
eurjchem-2654	199	7	on	on	ADP
eurjchem-2654	199	8	their	their	PRON
eurjchem-2654	199	9	nature	nature	NOUN
eurjchem-2654	199	10	,	,	PUNCT
eurjchem-2654	199	11	position	position	NOUN
eurjchem-2654	199	12	,	,	PUNCT
eurjchem-2654	199	13	form	form	NOUN
eurjchem-2654	199	14	,	,	PUNCT
eurjchem-2654	199	15	and	and	CCONJ
eurjchem-2654	199	16	relative	relative	ADJ
eurjchem-2654	199	17	intensity	intensity	NOUN
eurjchem-2654	199	18	.	.	PUNCT
eurjchem-2654	200	1	the	the	DET
eurjchem-2654	200	2	ir	ir	PROPN
eurjchem-2654	200	3	spectra	spectra	NOUN
eurjchem-2654	200	4	of	of	ADP
eurjchem-2654	200	5	compounds	compound	NOUN
eurjchem-2654	200	6	1	1	NUM
eurjchem-2654	200	7	,	,	PUNCT
eurjchem-2654	200	8	2	2	NUM
eurjchem-2654	200	9	,	,	PUNCT
eurjchem-2654	200	10	and	and	CCONJ
eurjchem-2654	200	11	3	3	NUM
eurjchem-2654	200	12	within	within	ADP
eurjchem-2654	200	13	the	the	DET
eurjchem-2654	200	14	400	400	NUM
eurjchem-2654	200	15	-	-	PUNCT
eurjchem-2654	200	16	3800	3800	NUM
eurjchem-2654	200	17	cm-1	cm-1	NOUN
eurjchem-2654	200	18	range	range	NOUN
eurjchem-2654	200	19	show	show	VERB
eurjchem-2654	200	20	characteristic	characteristic	ADJ
eurjchem-2654	200	21	vibrational	vibrational	NOUN
eurjchem-2654	200	22	features	feature	NOUN
eurjchem-2654	200	23	,	,	PUNCT
eurjchem-2654	200	24	including	include	VERB
eurjchem-2654	200	25	ch	ch	NOUN
eurjchem-2654	200	26	and	and	CCONJ
eurjchem-2654	200	27	cn	cn	PROPN
eurjchem-2654	200	28	stretching	stretching	NOUN
eurjchem-2654	200	29	modes	mode	NOUN
eurjchem-2654	200	30	,	,	PUNCT
eurjchem-2654	200	31	among	among	ADP
eurjchem-2654	200	32	other	other	ADJ
eurjchem-2654	200	33	notable	notable	ADJ
eurjchem-2654	200	34	vibrations	vibration	NOUN
eurjchem-2654	200	35	.	.	PUNCT
eurjchem-2654	201	1	from	from	ADP
eurjchem-2654	201	2	table	table	NOUN
eurjchem-2654	201	3	4	4	NUM
eurjchem-2654	201	4	,	,	PUNCT
eurjchem-2654	201	5	it	it	PRON
eurjchem-2654	201	6	has	have	AUX
eurjchem-2654	201	7	been	be	AUX
eurjchem-2654	201	8	observed	observe	VERB
eurjchem-2654	201	9	that	that	SCONJ
eurjchem-2654	201	10	compound	compound	NOUN
eurjchem-2654	201	11	1	1	NUM
eurjchem-2654	201	12	exhibits	exhibit	VERB
eurjchem-2654	201	13	strong	strong	ADJ
eurjchem-2654	201	14	n	n	CCONJ
eurjchem-2654	201	15	-	-	PUNCT
eurjchem-2654	201	16	h	h	NOUN
eurjchem-2654	201	17	stretching	stretching	NOUN
eurjchem-2654	201	18	(	(	PUNCT
eurjchem-2654	201	19	1460	1460	NUM
eurjchem-2654	201	20	cm-1	cm-1	NOUN
eurjchem-2654	201	21	,	,	PUNCT
eurjchem-2654	201	22	907	907	NUM
eurjchem-2654	201	23	km	km	NOUN
eurjchem-2654	201	24	/	/	SYM
eurjchem-2654	201	25	mol	mol	NOUN
eurjchem-2654	201	26	)	)	PUNCT
eurjchem-2654	201	27	,	,	PUNCT
eurjchem-2654	201	28	emphasizing	emphasize	VERB
eurjchem-2654	201	29	the	the	DET
eurjchem-2654	201	30	importance	importance	NOUN
eurjchem-2654	201	31	of	of	ADP
eurjchem-2654	201	32	amine	amine	ADJ
eurjchem-2654	201	33	functionalities	functionality	NOUN
eurjchem-2654	201	34	.	.	PUNCT
eurjchem-2654	202	1	c	c	X
eurjchem-2654	202	2	=	=	SYM
eurjchem-2654	202	3	o	o	X
eurjchem-2654	202	4	outof	outof	PROPN
eurjchem-2654	202	5	-	-	PUNCT
eurjchem-2654	202	6	plane	plane	NOUN
eurjchem-2654	202	7	deformations	deformation	NOUN
eurjchem-2654	202	8	are	be	AUX
eurjchem-2654	202	9	observed	observe	VERB
eurjchem-2654	202	10	at	at	ADP
eurjchem-2654	202	11	718	718	NUM
eurjchem-2654	202	12	and	and	CCONJ
eurjchem-2654	202	13	1718	1718	NUM
eurjchem-2654	202	14	cm-1	cm-1	VERB
eurjchem-2654	202	15	with	with	ADP
eurjchem-2654	202	16	moderate	moderate	ADJ
eurjchem-2654	202	17	to	to	ADP
eurjchem-2654	202	18	high	high	ADJ
eurjchem-2654	202	19	intensities	intensity	NOUN
eurjchem-2654	202	20	.	.	PUNCT
eurjchem-2654	203	1	the	the	DET
eurjchem-2654	203	2	diversity	diversity	NOUN
eurjchem-2654	203	3	of	of	ADP
eurjchem-2654	203	4	benzene	benzene	NOUN
eurjchem-2654	203	5	ring	ring	NOUN
eurjchem-2654	203	6	vibrations	vibration	NOUN
eurjchem-2654	203	7	points	point	NOUN
eurjchem-2654	203	8	to	to	ADP
eurjchem-2654	203	9	a	a	DET
eurjchem-2654	203	10	complex	complex	ADJ
eurjchem-2654	203	11	aromatic	aromatic	ADJ
eurjchem-2654	203	12	framework	framework	NOUN
eurjchem-2654	203	13	.	.	PUNCT
eurjchem-2654	204	1	in	in	ADP
eurjchem-2654	204	2	the	the	DET
eurjchem-2654	204	3	spectrum	spectrum	NOUN
eurjchem-2654	204	4	of	of	ADP
eurjchem-2654	204	5	compound	compound	NOUN
eurjchem-2654	204	6	2	2	NUM
eurjchem-2654	204	7	,	,	PUNCT
eurjchem-2654	204	8	prominent	prominent	ADJ
eurjchem-2654	204	9	c	c	X
eurjchem-2654	204	10	-	-	PUNCT
eurjchem-2654	204	11	n	n	ADV
eurjchem-2654	204	12	stretching	stretch	VERB
eurjchem-2654	204	13	modes	mode	NOUN
eurjchem-2654	204	14	(	(	PUNCT
eurjchem-2654	204	15	e.g.	e.g.	ADV
eurjchem-2654	204	16	1493	1493	NUM
eurjchem-2654	204	17	cm-1	cm-1	NOUN
eurjchem-2654	204	18	,	,	PUNCT
eurjchem-2654	204	19	585	585	NUM
eurjchem-2654	204	20	km	km	NOUN
eurjchem-2654	204	21	/	/	SYM
eurjchem-2654	204	22	mol	mol	NOUN
eurjchem-2654	204	23	)	)	PUNCT
eurjchem-2654	204	24	highlight	highlight	VERB
eurjchem-2654	204	25	the	the	DET
eurjchem-2654	204	26	nitrogen	nitrogen	NOUN
eurjchem-2654	204	27	-	-	PUNCT
eurjchem-2654	204	28	containing	contain	VERB
eurjchem-2654	204	29	structures	structure	NOUN
eurjchem-2654	204	30	.	.	PUNCT
eurjchem-2654	205	1	benzene	benzene	NOUN
eurjchem-2654	205	2	-	-	PUNCT
eurjchem-2654	205	3	ring	ring	NOUN
eurjchem-2654	205	4	interactions	interaction	NOUN
eurjchem-2654	205	5	dominate	dominate	VERB
eurjchem-2654	205	6	,	,	PUNCT
eurjchem-2654	205	7	with	with	ADP
eurjchem-2654	205	8	intense	intense	ADJ
eurjchem-2654	205	9	vibrations	vibration	NOUN
eurjchem-2654	205	10	at	at	ADP
eurjchem-2654	205	11	1562	1562	NUM
eurjchem-2654	205	12	cm-1	cm-1	X
eurjchem-2654	206	1	(	(	PUNCT
eurjchem-2654	206	2	451	451	NUM
eurjchem-2654	206	3	km	km	NOUN
eurjchem-2654	206	4	/	/	SYM
eurjchem-2654	206	5	mol	mol	NOUN
eurjchem-2654	206	6	)	)	PUNCT
eurjchem-2654	206	7	.	.	PUNCT
eurjchem-2654	207	1	additionally	additionally	ADV
eurjchem-2654	207	2	,	,	PUNCT
eurjchem-2654	207	3	functional	functional	ADJ
eurjchem-2654	207	4	group	group	NOUN
eurjchem-2654	207	5	contributions	contribution	NOUN
eurjchem-2654	207	6	include	include	VERB
eurjchem-2654	207	7	c≡c	c≡c	PROPN
eurjchem-2654	207	8	stretching	stretch	VERB
eurjchem-2654	207	9	and	and	CCONJ
eurjchem-2654	207	10	ch₃	ch₃	NOUN
eurjchem-2654	207	11	attachments	attachment	NOUN
eurjchem-2654	207	12	,	,	PUNCT
eurjchem-2654	207	13	further	far	ADV
eurjchem-2654	207	14	diversifying	diversify	VERB
eurjchem-2654	207	15	the	the	DET
eurjchem-2654	207	16	vibrational	vibrational	ADJ
eurjchem-2654	207	17	spectrum	spectrum	NOUN
eurjchem-2654	207	18	.	.	PUNCT
eurjchem-2654	208	1	rao	rao	NOUN
eurjchem-2654	208	2	and	and	CCONJ
eurjchem-2654	208	3	yadava	yadava	PROPN
eurjchem-2654	208	4	/	/	SYM
eurjchem-2654	208	5	european	european	PROPN
eurjchem-2654	208	6	journal	journal	PROPN
eurjchem-2654	208	7	of	of	ADP
eurjchem-2654	208	8	chemistry	chemistry	NOUN
eurjchem-2654	208	9	16	16	NUM
eurjchem-2654	208	10	(	(	PUNCT
eurjchem-2654	208	11	2	2	NUM
eurjchem-2654	208	12	)	)	PUNCT
eurjchem-2654	208	13	(	(	PUNCT
eurjchem-2654	208	14	2025	2025	NUM
eurjchem-2654	208	15	)	)	PUNCT
eurjchem-2654	208	16	207	207	NUM
eurjchem-2654	208	17	-	-	SYM
eurjchem-2654	208	18	221	221	NUM
eurjchem-2654	208	19	215	215	NUM
eurjchem-2654	208	20	2025	2025	NUM
eurjchem-2654	208	21	–	–	PUNCT
eurjchem-2654	208	22	european	european	ADJ
eurjchem-2654	208	23	journal	journal	NOUN
eurjchem-2654	208	24	of	of	ADP
eurjchem-2654	208	25	chemistry	chemistry	NOUN
eurjchem-2654	208	26	–	–	PUNCT
eurjchem-2654	208	27	cc	cc	NOUN
eurjchem-2654	208	28	by	by	ADP
eurjchem-2654	208	29	nc	nc	PROPN
eurjchem-2654	208	30	–	–	PUNCT
eurjchem-2654	208	31	doi	doi	PROPN
eurjchem-2654	208	32	:	:	PUNCT
eurjchem-2654	208	33	10.5155	10.5155	NUM
eurjchem-2654	208	34	/	/	SYM
eurjchem-2654	208	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	208	36	-	-	PUNCT
eurjchem-2654	208	37	221.2654	221.2654	NUM
eurjchem-2654	208	38	table	table	NOUN
eurjchem-2654	208	39	5	5	NUM
eurjchem-2654	208	40	.	.	PUNCT
eurjchem-2654	208	41	frequency	frequency	NOUN
eurjchem-2654	208	42	of	of	ADP
eurjchem-2654	208	43	the	the	DET
eurjchem-2654	208	44	vibration	vibration	NOUN
eurjchem-2654	208	45	modes	mode	NOUN
eurjchem-2654	208	46	,	,	PUNCT
eurjchem-2654	208	47	relative	relative	ADJ
eurjchem-2654	208	48	intensity	intensity	NOUN
eurjchem-2654	208	49	,	,	PUNCT
eurjchem-2654	208	50	and	and	CCONJ
eurjchem-2654	208	51	vibrational	vibrational	ADJ
eurjchem-2654	208	52	assignments	assignment	NOUN
eurjchem-2654	208	53	in	in	ADP
eurjchem-2654	208	54	the	the	DET
eurjchem-2654	208	55	spectra	spectra	NOUN
eurjchem-2654	208	56	of	of	ADP
eurjchem-2654	208	57	compound	compound	NOUN
eurjchem-2654	208	58	2	2	NUM
eurjchem-2654	208	59	.	.	PUNCT
eurjchem-2654	208	60	frequency	frequency	NOUN
eurjchem-2654	208	61	(	(	PUNCT
eurjchem-2654	208	62	cm-1	cm-1	PROPN
eurjchem-2654	208	63	)	)	PUNCT
eurjchem-2654	208	64	ir	ir	PROPN
eurjchem-2654	208	65	intensity	intensity	NOUN
eurjchem-2654	208	66	(	(	PUNCT
eurjchem-2654	208	67	km	km	NOUN
eurjchem-2654	208	68	/	/	SYM
eurjchem-2654	208	69	mol	mol	NOUN
eurjchem-2654	208	70	)	)	PUNCT
eurjchem-2654	208	71	vibrational	vibrational	ADJ
eurjchem-2654	208	72	assignments	assignment	NOUN
eurjchem-2654	208	73	19	19	NUM
eurjchem-2654	208	74	0.0401	0.0401	NUM
eurjchem-2654	208	75	ch3	ch3	PROPN
eurjchem-2654	208	76	rocking	rock	VERB
eurjchem-2654	208	77	vibration	vibration	NOUN
eurjchem-2654	208	78	in	in	ADP
eurjchem-2654	208	79	the	the	DET
eurjchem-2654	208	80	plane	plane	NOUN
eurjchem-2654	208	81	505	505	NUM
eurjchem-2654	208	82	8.9892	8.9892	NUM
eurjchem-2654	208	83	stretching	stretching	NOUN
eurjchem-2654	208	84	of	of	ADP
eurjchem-2654	208	85	benzene	benzene	NOUN
eurjchem-2654	208	86	rings	ring	NOUN
eurjchem-2654	208	87	connected	connect	VERB
eurjchem-2654	208	88	with	with	ADP
eurjchem-2654	208	89	each	each	DET
eurjchem-2654	208	90	other	other	ADJ
eurjchem-2654	208	91	550	550	NUM
eurjchem-2654	208	92	9.8547	9.8547	NUM
eurjchem-2654	208	93	stretching	stretching	NOUN
eurjchem-2654	208	94	of	of	ADP
eurjchem-2654	208	95	benzene	benzene	NOUN
eurjchem-2654	208	96	rings	ring	NOUN
eurjchem-2654	208	97	connected	connect	VERB
eurjchem-2654	208	98	with	with	ADP
eurjchem-2654	208	99	each	each	DET
eurjchem-2654	208	100	other	other	ADJ
eurjchem-2654	208	101	567	567	NUM
eurjchem-2654	208	102	22.0004	22.0004	NUM
eurjchem-2654	208	103	stretching	stretching	NOUN
eurjchem-2654	208	104	of	of	ADP
eurjchem-2654	208	105	a	a	DET
eurjchem-2654	208	106	benzene	benzene	NOUN
eurjchem-2654	208	107	ring	ring	NOUN
eurjchem-2654	208	108	connected	connect	VERB
eurjchem-2654	208	109	with	with	ADP
eurjchem-2654	208	110	c	c	NOUN
eurjchem-2654	208	111	-	-	PUNCT
eurjchem-2654	208	112	c	c	NOUN
eurjchem-2654	208	113	630	630	NUM
eurjchem-2654	208	114	3.0919	3.0919	NUM
eurjchem-2654	208	115	stretching	stretching	NOUN
eurjchem-2654	208	116	of	of	ADP
eurjchem-2654	208	117	a	a	DET
eurjchem-2654	208	118	benzene	benzene	NOUN
eurjchem-2654	208	119	ring	ring	NOUN
eurjchem-2654	208	120	connected	connect	VERB
eurjchem-2654	208	121	with	with	ADP
eurjchem-2654	208	122	f	f	PROPN
eurjchem-2654	208	123	655	655	NUM
eurjchem-2654	208	124	0.3715	0.3715	NUM
eurjchem-2654	208	125	stretching	stretching	NOUN
eurjchem-2654	208	126	of	of	ADP
eurjchem-2654	208	127	two	two	NUM
eurjchem-2654	208	128	benzene	benzene	NOUN
eurjchem-2654	208	129	rings	ring	NOUN
eurjchem-2654	208	130	connected	connect	VERB
eurjchem-2654	208	131	with	with	ADP
eurjchem-2654	208	132	each	each	DET
eurjchem-2654	208	133	other	other	ADJ
eurjchem-2654	208	134	679	679	NUM
eurjchem-2654	208	135	0.7310	0.7310	NUM
eurjchem-2654	208	136	stretching	stretch	VERB
eurjchem-2654	208	137	of	of	ADP
eurjchem-2654	208	138	two	two	NUM
eurjchem-2654	208	139	benzene	benzene	NOUN
eurjchem-2654	208	140	rings	ring	NOUN
eurjchem-2654	208	141	connected	connect	VERB
eurjchem-2654	208	142	with	with	ADP
eurjchem-2654	208	143	c	c	NOUN
eurjchem-2654	208	144	-	-	PUNCT
eurjchem-2654	208	145	c	c	NOUN
eurjchem-2654	208	146	688	688	NUM
eurjchem-2654	208	147	4.0338	4.0338	NUM
eurjchem-2654	208	148	stretching	stretching	NOUN
eurjchem-2654	208	149	of	of	ADP
eurjchem-2654	208	150	a	a	DET
eurjchem-2654	208	151	benzene	benzene	NOUN
eurjchem-2654	208	152	ring	ring	NOUN
eurjchem-2654	208	153	connected	connect	VERB
eurjchem-2654	208	154	with	with	ADP
eurjchem-2654	208	155	c	c	NOUN
eurjchem-2654	208	156	-	-	PUNCT
eurjchem-2654	208	157	c	c	NOUN
eurjchem-2654	208	158	700	700	NUM
eurjchem-2654	208	159	9.7984	9.7984	NUM
eurjchem-2654	208	160	c	c	NOUN
eurjchem-2654	208	161	=	=	X
eurjchem-2654	208	162	o	o	X
eurjchem-2654	208	163	out	out	ADP
eurjchem-2654	208	164	of	of	ADP
eurjchem-2654	208	165	plane	plane	NOUN
eurjchem-2654	208	166	deformation	deformation	NOUN
eurjchem-2654	208	167	747	747	NUM
eurjchem-2654	208	168	10.0723	10.0723	NUM
eurjchem-2654	208	169	stretching	stretching	NOUN
eurjchem-2654	208	170	of	of	ADP
eurjchem-2654	208	171	two	two	NUM
eurjchem-2654	208	172	benzene	benzene	NOUN
eurjchem-2654	208	173	rings	ring	NOUN
eurjchem-2654	208	174	connected	connect	VERB
eurjchem-2654	208	175	with	with	ADP
eurjchem-2654	208	176	each	each	DET
eurjchem-2654	208	177	other	other	ADJ
eurjchem-2654	208	178	769	769	NUM
eurjchem-2654	208	179	26.2927	26.2927	NUM
eurjchem-2654	208	180	stretching	stretching	NOUN
eurjchem-2654	208	181	of	of	ADP
eurjchem-2654	208	182	a	a	DET
eurjchem-2654	208	183	benzene	benzene	NOUN
eurjchem-2654	208	184	ring	ring	NOUN
eurjchem-2654	208	185	connected	connect	VERB
eurjchem-2654	208	186	with	with	ADP
eurjchem-2654	208	187	f	f	PROPN
eurjchem-2654	208	188	812	812	NUM
eurjchem-2654	208	189	17.0811	17.0811	NUM
eurjchem-2654	208	190	stretching	stretching	NOUN
eurjchem-2654	208	191	of	of	ADP
eurjchem-2654	208	192	a	a	DET
eurjchem-2654	208	193	benzene	benzene	NOUN
eurjchem-2654	208	194	ring	ring	NOUN
eurjchem-2654	208	195	connected	connect	VERB
eurjchem-2654	208	196	with	with	ADP
eurjchem-2654	208	197	f	f	PROPN
eurjchem-2654	208	198	857	857	NUM
eurjchem-2654	208	199	37.0474	37.0474	NUM
eurjchem-2654	208	200	c	c	X
eurjchem-2654	208	201	-	-	PUNCT
eurjchem-2654	208	202	n	n	NOUN
eurjchem-2654	208	203	out	out	ADP
eurjchem-2654	208	204	of	of	ADP
eurjchem-2654	208	205	plane	plane	NOUN
eurjchem-2654	208	206	deformation	deformation	NOUN
eurjchem-2654	208	207	892	892	NUM
eurjchem-2654	208	208	32.0418	32.0418	NUM
eurjchem-2654	208	209	stretching	stretching	NOUN
eurjchem-2654	208	210	of	of	ADP
eurjchem-2654	208	211	a	a	DET
eurjchem-2654	208	212	benzene	benzene	NOUN
eurjchem-2654	208	213	ring	ring	NOUN
eurjchem-2654	208	214	attached	attach	VERB
eurjchem-2654	208	215	with	with	ADP
eurjchem-2654	208	216	two	two	NUM
eurjchem-2654	208	217	nitrogen	nitrogen	NOUN
eurjchem-2654	208	218	atoms	atom	NOUN
eurjchem-2654	208	219	998	998	NUM
eurjchem-2654	208	220	4.2262	4.2262	NUM
eurjchem-2654	208	221	stretching	stretch	VERB
eurjchem-2654	208	222	in	in	ADP
eurjchem-2654	208	223	benzene	benzene	NOUN
eurjchem-2654	208	224	ring	ring	NOUN
eurjchem-2654	208	225	attached	attach	VERB
eurjchem-2654	208	226	with	with	ADP
eurjchem-2654	208	227	f	f	PROPN
eurjchem-2654	208	228	1018	1018	NUM
eurjchem-2654	208	229	2.8709	2.8709	NUM
eurjchem-2654	208	230	scissoring	scissor	VERB
eurjchem-2654	208	231	vibration	vibration	NOUN
eurjchem-2654	208	232	in	in	ADP
eurjchem-2654	208	233	the	the	DET
eurjchem-2654	208	234	plane	plane	NOUN
eurjchem-2654	208	235	1020	1020	NUM
eurjchem-2654	208	236	2.1998	2.1998	NUM
eurjchem-2654	208	237	scissoring	scissor	VERB
eurjchem-2654	208	238	vibration	vibration	NOUN
eurjchem-2654	208	239	in	in	ADP
eurjchem-2654	208	240	the	the	DET
eurjchem-2654	208	241	plane	plane	NOUN
eurjchem-2654	208	242	1059	1059	NUM
eurjchem-2654	208	243	22.6460	22.6460	NUM
eurjchem-2654	208	244	c≡c	c≡c	PROPN
eurjchem-2654	208	245	-	-	PUNCT
eurjchem-2654	208	246	ch3	ch3	PROPN
eurjchem-2654	208	247	stretching	stretch	VERB
eurjchem-2654	208	248	1196	1196	NUM
eurjchem-2654	208	249	79.2316	79.2316	NUM
eurjchem-2654	209	1	c	c	X
eurjchem-2654	209	2	-	-	PUNCT
eurjchem-2654	209	3	ch3	ch3	PROPN
eurjchem-2654	209	4	stretching	stretching	NOUN
eurjchem-2654	209	5	attached	attach	VERB
eurjchem-2654	209	6	with	with	ADP
eurjchem-2654	209	7	c	c	PROPN
eurjchem-2654	209	8	=	=	NOUN
eurjchem-2654	209	9	o	o	NOUN
eurjchem-2654	209	10	1267	1267	NUM
eurjchem-2654	209	11	3.6779	3.6779	NUM
eurjchem-2654	209	12	stretching	stretch	VERB
eurjchem-2654	209	13	in	in	ADP
eurjchem-2654	209	14	a	a	DET
eurjchem-2654	209	15	benzene	benzene	NOUN
eurjchem-2654	209	16	ring	ring	NOUN
eurjchem-2654	209	17	attached	attach	VERB
eurjchem-2654	209	18	with	with	ADP
eurjchem-2654	209	19	-n	-n	NUM
eurjchem-2654	209	20	1297	1297	NUM
eurjchem-2654	209	21	2.9408	2.9408	NUM
eurjchem-2654	209	22	stretching	stretch	VERB
eurjchem-2654	209	23	in	in	ADP
eurjchem-2654	209	24	a	a	DET
eurjchem-2654	209	25	benzene	benzene	NOUN
eurjchem-2654	209	26	ring	ring	NOUN
eurjchem-2654	209	27	attached	attach	VERB
eurjchem-2654	209	28	with	with	ADP
eurjchem-2654	209	29	-f	-f	PROPN
eurjchem-2654	209	30	1349	1349	NUM
eurjchem-2654	209	31	43.9101	43.9101	NUM
eurjchem-2654	209	32	stretching	stretch	VERB
eurjchem-2654	209	33	in	in	ADP
eurjchem-2654	209	34	two	two	NUM
eurjchem-2654	209	35	benzene	benzene	NOUN
eurjchem-2654	209	36	rings	ring	NOUN
eurjchem-2654	209	37	attached	attach	VERB
eurjchem-2654	209	38	1377	1377	NUM
eurjchem-2654	209	39	17.7764	17.7764	NUM
eurjchem-2654	209	40	ch3scissoring	ch3scissoring	NOUN
eurjchem-2654	209	41	vibration	vibration	NOUN
eurjchem-2654	209	42	in	in	ADP
eurjchem-2654	209	43	the	the	DET
eurjchem-2654	209	44	plane	plane	NOUN
eurjchem-2654	209	45	1402	1402	NUM
eurjchem-2654	209	46	202.5159	202.5159	NUM
eurjchem-2654	209	47	stretching	stretching	NOUN
eurjchem-2654	209	48	in	in	ADP
eurjchem-2654	209	49	a	a	DET
eurjchem-2654	209	50	benzene	benzene	NOUN
eurjchem-2654	209	51	ring	ring	NOUN
eurjchem-2654	209	52	attached	attach	VERB
eurjchem-2654	209	53	with	with	ADP
eurjchem-2654	209	54	-f	-f	PROPN
eurjchem-2654	209	55	1435	1435	NUM
eurjchem-2654	209	56	7.7481	7.7481	NUM
eurjchem-2654	209	57	ch2rocking	ch2rocke	VERB
eurjchem-2654	209	58	vibration	vibration	NOUN
eurjchem-2654	209	59	in	in	ADP
eurjchem-2654	209	60	the	the	DET
eurjchem-2654	209	61	plane	plane	NOUN
eurjchem-2654	209	62	1438	1438	NUM
eurjchem-2654	209	63	7.8824	7.8824	NUM
eurjchem-2654	209	64	ch2scissoring	ch2scissoring	NOUN
eurjchem-2654	209	65	vibration	vibration	NOUN
eurjchem-2654	209	66	in	in	ADP
eurjchem-2654	209	67	the	the	DET
eurjchem-2654	209	68	plane	plane	NOUN
eurjchem-2654	209	69	1485	1485	NUM
eurjchem-2654	209	70	523.1373	523.1373	NUM
eurjchem-2654	209	71	stretching	stretch	VERB
eurjchem-2654	209	72	in	in	ADP
eurjchem-2654	209	73	a	a	DET
eurjchem-2654	209	74	benzene	benzene	NOUN
eurjchem-2654	209	75	ring	ring	NOUN
eurjchem-2654	209	76	attached	attach	VERB
eurjchem-2654	209	77	with	with	ADP
eurjchem-2654	209	78	another	another	DET
eurjchem-2654	209	79	benzene	benzene	NOUN
eurjchem-2654	209	80	ring	ring	NOUN
eurjchem-2654	209	81	1493	1493	NUM
eurjchem-2654	209	82	585.6062	585.6062	NUM
eurjchem-2654	209	83	c	c	AUX
eurjchem-2654	209	84	-	-	PUNCT
eurjchem-2654	209	85	n	n	ADV
eurjchem-2654	209	86	stretching	stretch	VERB
eurjchem-2654	209	87	in	in	ADP
eurjchem-2654	209	88	a	a	DET
eurjchem-2654	209	89	benzene	benzene	NOUN
eurjchem-2654	209	90	ring	ring	NOUN
eurjchem-2654	209	91	attached	attach	VERB
eurjchem-2654	209	92	with	with	ADP
eurjchem-2654	209	93	benzene	benzene	NOUN
eurjchem-2654	209	94	ring	ring	NOUN
eurjchem-2654	209	95	1508	1508	NUM
eurjchem-2654	209	96	8.7209	8.7209	NUM
eurjchem-2654	209	97	c	c	NOUN
eurjchem-2654	209	98	-	-	PUNCT
eurjchem-2654	209	99	n	n	ADV
eurjchem-2654	209	100	stretching	stretch	VERB
eurjchem-2654	209	101	in	in	ADP
eurjchem-2654	209	102	a	a	DET
eurjchem-2654	209	103	benzene	benzene	NOUN
eurjchem-2654	209	104	ring	ring	NOUN
eurjchem-2654	209	105	attached	attach	VERB
eurjchem-2654	209	106	with	with	ADP
eurjchem-2654	209	107	c	c	PROPN
eurjchem-2654	209	108	=	=	NOUN
eurjchem-2654	209	109	o	o	ADJ
eurjchem-2654	209	110	1513	1513	NUM
eurjchem-2654	209	111	118.7992	118.7992	NUM
eurjchem-2654	209	112	stretching	stretch	VERB
eurjchem-2654	209	113	in	in	ADP
eurjchem-2654	209	114	all	all	DET
eurjchem-2654	209	115	four	four	NUM
eurjchem-2654	209	116	-	-	PUNCT
eurjchem-2654	209	117	benzene	benzene	NOUN
eurjchem-2654	209	118	ring	ring	NOUN
eurjchem-2654	209	119	1535	1535	NUM
eurjchem-2654	209	120	451.3081	451.3081	NUM
eurjchem-2654	209	121	c	c	AUX
eurjchem-2654	209	122	-	-	PUNCT
eurjchem-2654	209	123	n	n	ADV
eurjchem-2654	209	124	stretching	stretch	VERB
eurjchem-2654	209	125	connected	connect	VERB
eurjchem-2654	209	126	with	with	ADP
eurjchem-2654	209	127	the	the	DET
eurjchem-2654	209	128	benzene	benzene	NOUN
eurjchem-2654	209	129	ring	ring	NOUN
eurjchem-2654	209	130	1562	1562	NUM
eurjchem-2654	209	131	170.7172	170.7172	NUM
eurjchem-2654	209	132	stretching	stretch	VERB
eurjchem-2654	209	133	in	in	ADP
eurjchem-2654	209	134	two	two	NUM
eurjchem-2654	209	135	benzene	benzene	NOUN
eurjchem-2654	209	136	rings	ring	NOUN
eurjchem-2654	209	137	attached	attach	VERB
eurjchem-2654	209	138	to	to	ADP
eurjchem-2654	209	139	each	each	DET
eurjchem-2654	209	140	other	other	ADJ
eurjchem-2654	209	141	1572	1572	NUM
eurjchem-2654	209	142	208.7248	208.7248	NUM
eurjchem-2654	209	143	stretching	stretching	NOUN
eurjchem-2654	209	144	in	in	ADP
eurjchem-2654	209	145	a	a	DET
eurjchem-2654	209	146	benzene	benzene	NOUN
eurjchem-2654	209	147	ring	ring	NOUN
eurjchem-2654	209	148	attached	attach	VERB
eurjchem-2654	209	149	with	with	ADP
eurjchem-2654	209	150	-f	-f	PROPN
eurjchem-2654	209	151	1583	1583	NUM
eurjchem-2654	209	152	125.8284	125.8284	NUM
eurjchem-2654	209	153	stretching	stretch	VERB
eurjchem-2654	209	154	in	in	ADP
eurjchem-2654	209	155	a	a	DET
eurjchem-2654	209	156	benzene	benzene	NOUN
eurjchem-2654	209	157	ring	ring	NOUN
eurjchem-2654	209	158	attached	attach	VERB
eurjchem-2654	209	159	with	with	ADP
eurjchem-2654	209	160	-f	-f	PROPN
eurjchem-2654	209	161	1597	1597	NUM
eurjchem-2654	209	162	163.4928	163.4928	NUM
eurjchem-2654	209	163	stretching	stretching	NOUN
eurjchem-2654	209	164	in	in	ADP
eurjchem-2654	209	165	a	a	DET
eurjchem-2654	209	166	benzene	benzene	NOUN
eurjchem-2654	209	167	ring	ring	NOUN
eurjchem-2654	209	168	attached	attach	VERB
eurjchem-2654	209	169	with	with	ADP
eurjchem-2654	209	170	-f	-f	PROPN
eurjchem-2654	209	171	1610	1610	NUM
eurjchem-2654	209	172	34.8223	34.8223	NUM
eurjchem-2654	209	173	stretching	stretch	VERB
eurjchem-2654	209	174	in	in	ADP
eurjchem-2654	209	175	two	two	NUM
eurjchem-2654	209	176	benzene	benzene	NOUN
eurjchem-2654	209	177	rings	ring	NOUN
eurjchem-2654	209	178	connected	connect	VERB
eurjchem-2654	209	179	with	with	ADP
eurjchem-2654	209	180	c	c	NOUN
eurjchem-2654	209	181	-	-	PUNCT
eurjchem-2654	209	182	c	c	NOUN
eurjchem-2654	209	183	1615	1615	NUM
eurjchem-2654	209	184	26.9603	26.9603	NUM
eurjchem-2654	209	185	stretching	stretch	VERB
eurjchem-2654	209	186	in	in	ADP
eurjchem-2654	209	187	two	two	NUM
eurjchem-2654	209	188	benzene	benzene	NOUN
eurjchem-2654	209	189	rings	ring	NOUN
eurjchem-2654	209	190	connected	connect	VERB
eurjchem-2654	209	191	with	with	ADP
eurjchem-2654	209	192	c	c	NOUN
eurjchem-2654	209	193	-	-	PUNCT
eurjchem-2654	209	194	c	c	NOUN
eurjchem-2654	209	195	1624	1624	NUM
eurjchem-2654	209	196	25.9094	25.9094	NUM
eurjchem-2654	209	197	stretching	stretch	VERB
eurjchem-2654	209	198	in	in	ADP
eurjchem-2654	209	199	a	a	DET
eurjchem-2654	209	200	benzene	benzene	NOUN
eurjchem-2654	209	201	ring	ring	NOUN
eurjchem-2654	209	202	attached	attach	VERB
eurjchem-2654	209	203	to	to	ADP
eurjchem-2654	209	204	another	another	DET
eurjchem-2654	209	205	benzene	benzene	NOUN
eurjchem-2654	209	206	ring	ring	NOUN
eurjchem-2654	209	207	1706	1706	NUM
eurjchem-2654	209	208	287.5465	287.5465	NUM
eurjchem-2654	209	209	c	c	X
eurjchem-2654	209	210	=	=	NOUN
eurjchem-2654	209	211	o	o	NOUN
eurjchem-2654	209	212	stretching	stretching	NOUN
eurjchem-2654	209	213	attached	attach	VERB
eurjchem-2654	209	214	with	with	ADP
eurjchem-2654	209	215	-n	-n	NUM
eurjchem-2654	209	216	2274	2274	NUM
eurjchem-2654	209	217	149.0858	149.0858	NUM
eurjchem-2654	209	218	c≡c	c≡c	PROPN
eurjchem-2654	209	219	stretching	stretching	NOUN
eurjchem-2654	209	220	attached	attach	VERB
eurjchem-2654	209	221	with	with	ADP
eurjchem-2654	209	222	-ch3	-ch3	PROPN
eurjchem-2654	209	223	2944	2944	NUM
eurjchem-2654	209	224	18.2785	18.2785	NUM
eurjchem-2654	209	225	ch3wagging	ch3wagge	VERB
eurjchem-2654	209	226	vibration	vibration	NOUN
eurjchem-2654	209	227	in	in	ADP
eurjchem-2654	209	228	the	the	DET
eurjchem-2654	209	229	plane	plane	NOUN
eurjchem-2654	209	230	3008	3008	NUM
eurjchem-2654	209	231	5.7120	5.7120	NUM
eurjchem-2654	209	232	ch2twisting	ch2twiste	VERB
eurjchem-2654	209	233	vibration	vibration	NOUN
eurjchem-2654	209	234	in	in	ADP
eurjchem-2654	209	235	the	the	DET
eurjchem-2654	209	236	plane	plane	NOUN
eurjchem-2654	209	237	3014	3014	NUM
eurjchem-2654	209	238	4.9187	4.9187	NUM
eurjchem-2654	209	239	ch2twisting	ch2twiste	VERB
eurjchem-2654	209	240	vibration	vibration	NOUN
eurjchem-2654	209	241	in	in	ADP
eurjchem-2654	209	242	the	the	DET
eurjchem-2654	209	243	plane	plane	NOUN
eurjchem-2654	209	244	table	table	NOUN
eurjchem-2654	209	245	6	6	NUM
eurjchem-2654	209	246	.	.	PUNCT
eurjchem-2654	209	247	frequency	frequency	NOUN
eurjchem-2654	209	248	of	of	ADP
eurjchem-2654	209	249	the	the	DET
eurjchem-2654	209	250	vibrational	vibrational	ADJ
eurjchem-2654	209	251	modes	mode	NOUN
eurjchem-2654	209	252	,	,	PUNCT
eurjchem-2654	209	253	relative	relative	ADJ
eurjchem-2654	209	254	intensity	intensity	NOUN
eurjchem-2654	209	255	and	and	CCONJ
eurjchem-2654	209	256	vibrational	vibrational	ADJ
eurjchem-2654	209	257	assignments	assignment	NOUN
eurjchem-2654	209	258	in	in	ADP
eurjchem-2654	209	259	the	the	DET
eurjchem-2654	209	260	spectra	spectra	NOUN
eurjchem-2654	209	261	of	of	ADP
eurjchem-2654	209	262	compound	compound	NOUN
eurjchem-2654	209	263	3	3	NUM
eurjchem-2654	209	264	.	.	NOUN
eurjchem-2654	209	265	frequency	frequency	NOUN
eurjchem-2654	209	266	(	(	PUNCT
eurjchem-2654	209	267	cm-1	cm-1	PROPN
eurjchem-2654	209	268	)	)	PUNCT
eurjchem-2654	209	269	ir	ir	PROPN
eurjchem-2654	209	270	intensity	intensity	NOUN
eurjchem-2654	209	271	(	(	PUNCT
eurjchem-2654	209	272	km	km	NOUN
eurjchem-2654	209	273	/	/	SYM
eurjchem-2654	209	274	mol	mol	NOUN
eurjchem-2654	209	275	)	)	PUNCT
eurjchem-2654	209	276	vibrational	vibrational	ADJ
eurjchem-2654	209	277	assignments	assignment	NOUN
eurjchem-2654	209	278	20	20	NUM
eurjchem-2654	209	279	0.4986	0.4986	NUM
eurjchem-2654	209	280	ch2rocking	ch2rocke	VERB
eurjchem-2654	209	281	vibration	vibration	NOUN
eurjchem-2654	209	282	attached	attach	VERB
eurjchem-2654	209	283	with	with	ADP
eurjchem-2654	209	284	alkene	alkene	NOUN
eurjchem-2654	209	285	c	c	NOUN
eurjchem-2654	209	286	216	216	NUM
eurjchem-2654	209	287	0.1326	0.1326	NUM
eurjchem-2654	209	288	ch2rocking	ch2rocke	VERB
eurjchem-2654	209	289	vibration	vibration	NOUN
eurjchem-2654	209	290	attached	attach	VERB
eurjchem-2654	209	291	with	with	ADP
eurjchem-2654	209	292	-o	-o	PUNCT
eurjchem-2654	209	293	281	281	NUM
eurjchem-2654	209	294	0.0751	0.0751	NUM
eurjchem-2654	209	295	ch2rocking	ch2rocke	VERB
eurjchem-2654	209	296	vibration	vibration	NOUN
eurjchem-2654	209	297	attached	attach	VERB
eurjchem-2654	209	298	with	with	ADP
eurjchem-2654	209	299	-o	-o	X
eurjchem-2654	209	300	345	345	NUM
eurjchem-2654	209	301	46.5911	46.5911	NUM
eurjchem-2654	209	302	c	c	NOUN
eurjchem-2654	209	303	triple	triple	ADJ
eurjchem-2654	209	304	bond	bond	NOUN
eurjchem-2654	209	305	c	c	NOUN
eurjchem-2654	209	306	out	out	ADP
eurjchem-2654	209	307	of	of	ADP
eurjchem-2654	209	308	plane	plane	NOUN
eurjchem-2654	209	309	deformation	deformation	NOUN
eurjchem-2654	209	310	353	353	NUM
eurjchem-2654	209	311	9.0719	9.0719	NUM
eurjchem-2654	209	312	c	c	NOUN
eurjchem-2654	209	313	triple	triple	ADJ
eurjchem-2654	209	314	bond	bond	NOUN
eurjchem-2654	209	315	c	c	NOUN
eurjchem-2654	209	316	out	out	ADP
eurjchem-2654	209	317	of	of	ADP
eurjchem-2654	209	318	plane	plane	NOUN
eurjchem-2654	209	319	deformation	deformation	NOUN
eurjchem-2654	209	320	510	510	NUM
eurjchem-2654	209	321	5.2249	5.2249	NUM
eurjchem-2654	209	322	stretching	stretch	VERB
eurjchem-2654	209	323	in	in	ADP
eurjchem-2654	209	324	benzene	benzene	NOUN
eurjchem-2654	209	325	ring	ring	NOUN
eurjchem-2654	209	326	attached	attach	VERB
eurjchem-2654	209	327	with	with	ADP
eurjchem-2654	209	328	f	f	PROPN
eurjchem-2654	209	329	578	578	NUM
eurjchem-2654	209	330	17.4487	17.4487	NUM
eurjchem-2654	209	331	stretching	stretch	VERB
eurjchem-2654	209	332	in	in	ADP
eurjchem-2654	209	333	benzene	benzene	NOUN
eurjchem-2654	209	334	ring	ring	NOUN
eurjchem-2654	209	335	attached	attach	VERB
eurjchem-2654	209	336	with	with	ADP
eurjchem-2654	209	337	f	f	PROPN
eurjchem-2654	209	338	645	645	NUM
eurjchem-2654	209	339	15.2814	15.2814	NUM
eurjchem-2654	209	340	stretching	stretch	VERB
eurjchem-2654	209	341	in	in	ADP
eurjchem-2654	209	342	a	a	DET
eurjchem-2654	209	343	benzene	benzene	NOUN
eurjchem-2654	209	344	ring	ring	NOUN
eurjchem-2654	209	345	containing	contain	VERB
eurjchem-2654	209	346	two	two	NUM
eurjchem-2654	209	347	n	n	NUM
eurjchem-2654	209	348	697	697	NUM
eurjchem-2654	209	349	14.7333	14.7333	NUM
eurjchem-2654	209	350	stretching	stretching	NOUN
eurjchem-2654	209	351	in	in	ADP
eurjchem-2654	209	352	two	two	NUM
eurjchem-2654	209	353	benzene	benzene	NOUN
eurjchem-2654	209	354	rings	ring	NOUN
eurjchem-2654	209	355	attached	attach	VERB
eurjchem-2654	209	356	to	to	ADP
eurjchem-2654	209	357	each	each	DET
eurjchem-2654	209	358	other	other	ADJ
eurjchem-2654	209	359	718	718	NUM
eurjchem-2654	209	360	20.0948	20.0948	NUM
eurjchem-2654	209	361	c	c	X
eurjchem-2654	209	362	=	=	X
eurjchem-2654	209	363	o	o	NOUN
eurjchem-2654	209	364	out	out	ADP
eurjchem-2654	209	365	of	of	ADP
eurjchem-2654	209	366	plane	plane	NOUN
eurjchem-2654	209	367	deformation	deformation	NOUN
eurjchem-2654	209	368	744	744	NUM
eurjchem-2654	209	369	7.2228	7.2228	NUM
eurjchem-2654	209	370	stretching	stretch	VERB
eurjchem-2654	209	371	in	in	ADP
eurjchem-2654	209	372	benzene	benzene	NOUN
eurjchem-2654	209	373	ring	ring	NOUN
eurjchem-2654	209	374	attached	attach	VERB
eurjchem-2654	209	375	with	with	ADP
eurjchem-2654	209	376	f	f	PROPN
eurjchem-2654	209	377	882	882	NUM
eurjchem-2654	209	378	21.5528	21.5528	NUM
eurjchem-2654	209	379	n	n	CCONJ
eurjchem-2654	209	380	-	-	PUNCT
eurjchem-2654	209	381	h	h	NOUN
eurjchem-2654	209	382	out	out	ADP
eurjchem-2654	209	383	of	of	ADP
eurjchem-2654	209	384	plane	plane	NOUN
eurjchem-2654	209	385	deformation	deformation	NOUN
eurjchem-2654	209	386	982	982	NUM
eurjchem-2654	209	387	3.2651	3.2651	NUM
eurjchem-2654	209	388	stretching	stretching	NOUN
eurjchem-2654	209	389	in	in	ADP
eurjchem-2654	209	390	benzene	benzene	NOUN
eurjchem-2654	209	391	ring	ring	NOUN
eurjchem-2654	209	392	attached	attach	VERB
eurjchem-2654	209	393	with	with	ADP
eurjchem-2654	209	394	f	f	PROPN
eurjchem-2654	209	395	1007	1007	NUM
eurjchem-2654	209	396	34.3227	34.3227	NUM
eurjchem-2654	209	397	ch3	ch3	PROPN
eurjchem-2654	209	398	-	-	PUNCT
eurjchem-2654	209	399	o	o	NOUN
eurjchem-2654	209	400	stretching	stretching	NOUN
eurjchem-2654	209	401	attached	attach	VERB
eurjchem-2654	209	402	with	with	ADP
eurjchem-2654	209	403	benzene	benzene	NOUN
eurjchem-2654	209	404	1017	1017	NUM
eurjchem-2654	209	405	2.6013	2.6013	NUM
eurjchem-2654	209	406	ch3rocking	ch3rocke	VERB
eurjchem-2654	209	407	vibration	vibration	NOUN
eurjchem-2654	209	408	attached	attach	VERB
eurjchem-2654	209	409	with	with	ADP
eurjchem-2654	209	410	-c≡c	-c≡c	PRON
eurjchem-2654	209	411	1022	1022	NUM
eurjchem-2654	209	412	5.4891	5.4891	NUM
eurjchem-2654	209	413	ch3rocking	ch3rocke	VERB
eurjchem-2654	209	414	vibration	vibration	NOUN
eurjchem-2654	209	415	attached	attach	VERB
eurjchem-2654	209	416	with	with	ADP
eurjchem-2654	209	417	-c≡c	-c≡c	PROPN
eurjchem-2654	209	418	1138	1138	NUM
eurjchem-2654	209	419	1.6187	1.6187	NUM
eurjchem-2654	209	420	ch2rocking	ch2rocking	NOUN
eurjchem-2654	209	421	vibration	vibration	NOUN
eurjchem-2654	209	422	attached	attach	VERB
eurjchem-2654	209	423	with	with	ADP
eurjchem-2654	209	424	-o	-o	PROPN
eurjchem-2654	209	425	1182	1182	NUM
eurjchem-2654	209	426	1.7246	1.7246	NUM
eurjchem-2654	209	427	ch2rocking	ch2rocking	NOUN
eurjchem-2654	209	428	vibration	vibration	NOUN
eurjchem-2654	209	429	attached	attach	VERB
eurjchem-2654	209	430	with	with	ADP
eurjchem-2654	209	431	-o	-o	SYM
eurjchem-2654	209	432	1189	1189	NUM
eurjchem-2654	209	433	238.0394	238.0394	NUM
eurjchem-2654	209	434	ch3	ch3	PROPN
eurjchem-2654	209	435	-	-	PUNCT
eurjchem-2654	209	436	c	c	NOUN
eurjchem-2654	209	437	stretching	stretch	VERB
eurjchem-2654	209	438	vibration	vibration	NOUN
eurjchem-2654	209	439	1272	1272	NUM
eurjchem-2654	209	440	87.9545	87.9545	NUM
eurjchem-2654	209	441	stretching	stretch	VERB
eurjchem-2654	209	442	in	in	ADP
eurjchem-2654	209	443	benzene	benzene	NOUN
eurjchem-2654	209	444	ring	ring	NOUN
eurjchem-2654	209	445	attached	attach	VERB
eurjchem-2654	209	446	with	with	ADP
eurjchem-2654	209	447	f	f	PROPN
eurjchem-2654	209	448	1318	1318	NUM
eurjchem-2654	209	449	25.5817	25.5817	NUM
eurjchem-2654	209	450	stretching	stretching	NOUN
eurjchem-2654	209	451	in	in	ADP
eurjchem-2654	209	452	benzene	benzene	NOUN
eurjchem-2654	209	453	ring	ring	NOUN
eurjchem-2654	209	454	attached	attach	VERB
eurjchem-2654	209	455	with	with	ADP
eurjchem-2654	209	456	f	f	PROPN
eurjchem-2654	209	457	1335	1335	NUM
eurjchem-2654	209	458	9.9024	9.9024	NUM
eurjchem-2654	209	459	stretching	stretching	NOUN
eurjchem-2654	209	460	in	in	ADP
eurjchem-2654	209	461	two	two	NUM
eurjchem-2654	209	462	benzene	benzene	NOUN
eurjchem-2654	209	463	rings	ring	NOUN
eurjchem-2654	209	464	attached	attach	VERB
eurjchem-2654	209	465	1339	1339	NUM
eurjchem-2654	209	466	15.9766	15.9766	NUM
eurjchem-2654	209	467	stretching	stretching	NOUN
eurjchem-2654	209	468	in	in	ADP
eurjchem-2654	209	469	benzene	benzene	NOUN
eurjchem-2654	209	470	ring	ring	NOUN
eurjchem-2654	209	471	attached	attach	VERB
eurjchem-2654	209	472	with	with	ADP
eurjchem-2654	209	473	f	f	PROPN
eurjchem-2654	209	474	1376	1376	NUM
eurjchem-2654	209	475	208.6871	208.6871	NUM
eurjchem-2654	209	476	ch3scissoring	ch3scissoring	NOUN
eurjchem-2654	209	477	vibration	vibration	NOUN
eurjchem-2654	209	478	attached	attach	VERB
eurjchem-2654	209	479	with	with	ADP
eurjchem-2654	209	480	c≡c	c≡c	PROPN
eurjchem-2654	209	481	1377	1377	NUM
eurjchem-2654	209	482	5.7116	5.7116	NUM
eurjchem-2654	209	483	c≡c	c≡c	PROPN
eurjchem-2654	209	484	scissoring	scissor	VERB
eurjchem-2654	209	485	vibration	vibration	NOUN
eurjchem-2654	209	486	attached	attach	VERB
eurjchem-2654	209	487	with	with	ADP
eurjchem-2654	209	488	-o40	-o40	PROPN
eurjchem-2654	209	489	1437	1437	NUM
eurjchem-2654	209	490	5.7536	5.7536	NUM
eurjchem-2654	209	491	ch2scissoring	ch2scissoring	NOUN
eurjchem-2654	209	492	vibration	vibration	NOUN
eurjchem-2654	209	493	attached	attach	VERB
eurjchem-2654	209	494	with	with	ADP
eurjchem-2654	209	495	c≡c	c≡c	PROPN
eurjchem-2654	209	496	1439	1439	NUM
eurjchem-2654	209	497	6.8450	6.8450	NUM
eurjchem-2654	209	498	ch2scissoring	ch2scissoring	NOUN
eurjchem-2654	209	499	vibration	vibration	NOUN
eurjchem-2654	209	500	attached	attach	VERB
eurjchem-2654	209	501	with	with	ADP
eurjchem-2654	209	502	c≡c	c≡c	PROPN
eurjchem-2654	209	503	1447	1447	NUM
eurjchem-2654	209	504	246.4877	246.4877	NUM
eurjchem-2654	209	505	stretching	stretch	VERB
eurjchem-2654	209	506	in	in	ADP
eurjchem-2654	209	507	benzene	benzene	NOUN
eurjchem-2654	209	508	ring	ring	NOUN
eurjchem-2654	209	509	attached	attach	VERB
eurjchem-2654	209	510	with	with	ADP
eurjchem-2654	209	511	f	f	PROPN
eurjchem-2654	209	512	1455	1455	NUM
eurjchem-2654	209	513	4.9092	4.9092	NUM
eurjchem-2654	209	514	rocking	rock	VERB
eurjchem-2654	209	515	vibration	vibration	NOUN
eurjchem-2654	209	516	in	in	ADP
eurjchem-2654	209	517	the	the	DET
eurjchem-2654	209	518	plane	plane	NOUN
eurjchem-2654	209	519	1460	1460	NUM
eurjchem-2654	209	520	661.1954	661.1954	NUM
eurjchem-2654	209	521	ch2scissoring	ch2scissoring	NOUN
eurjchem-2654	209	522	vibration	vibration	NOUN
eurjchem-2654	209	523	attached	attach	VERB
eurjchem-2654	209	524	with	with	ADP
eurjchem-2654	209	525	-o40	-o40	NOUN
eurjchem-2654	209	526	1466	1466	NUM
eurjchem-2654	209	527	30.6800	30.6800	NUM
eurjchem-2654	209	528	ch2scissoring	ch2scissore	VERB
eurjchem-2654	209	529	vibration	vibration	NOUN
eurjchem-2654	209	530	attached	attach	VERB
eurjchem-2654	209	531	with	with	ADP
eurjchem-2654	209	532	-o40	-o40	NOUN
eurjchem-2654	209	533	1476	1476	NUM
eurjchem-2654	209	534	7.6803	7.6803	NUM
eurjchem-2654	209	535	stretching	stretch	VERB
eurjchem-2654	209	536	in	in	ADP
eurjchem-2654	209	537	a	a	DET
eurjchem-2654	209	538	benzene	benzene	NOUN
eurjchem-2654	209	539	ring	ring	NOUN
eurjchem-2654	209	540	attached	attach	VERB
eurjchem-2654	209	541	with	with	ADP
eurjchem-2654	209	542	-f	-f	NUM
eurjchem-2654	209	543	1500	1500	NUM
eurjchem-2654	209	544	188.7587	188.7587	NUM
eurjchem-2654	209	545	stretching	stretching	NOUN
eurjchem-2654	209	546	in	in	ADP
eurjchem-2654	209	547	a	a	DET
eurjchem-2654	209	548	benzene	benzene	NOUN
eurjchem-2654	209	549	ring	ring	NOUN
eurjchem-2654	209	550	attached	attach	VERB
eurjchem-2654	209	551	with	with	ADP
eurjchem-2654	209	552	another	another	DET
eurjchem-2654	209	553	benzene	benzene	NOUN
eurjchem-2654	209	554	ring	ring	NOUN
eurjchem-2654	209	555	1532	1532	NUM
eurjchem-2654	209	556	441.4520	441.4520	NUM
eurjchem-2654	209	557	n36	n36	NOUN
eurjchem-2654	209	558	-	-	PUNCT
eurjchem-2654	209	559	c3	c3	NOUN
eurjchem-2654	209	560	stretching	stretching	NOUN
eurjchem-2654	209	561	attached	attach	VERB
eurjchem-2654	209	562	with	with	ADP
eurjchem-2654	209	563	the	the	DET
eurjchem-2654	209	564	benzene	benzene	NOUN
eurjchem-2654	209	565	ring	ring	NOUN
eurjchem-2654	209	566	216	216	NUM
eurjchem-2654	209	567	rao	rao	NOUN
eurjchem-2654	209	568	and	and	CCONJ
eurjchem-2654	209	569	yadava	yadava	PROPN
eurjchem-2654	209	570	/	/	SYM
eurjchem-2654	209	571	european	european	PROPN
eurjchem-2654	209	572	journal	journal	PROPN
eurjchem-2654	209	573	of	of	ADP
eurjchem-2654	209	574	chemistry	chemistry	NOUN
eurjchem-2654	209	575	16	16	NUM
eurjchem-2654	209	576	(	(	PUNCT
eurjchem-2654	209	577	2	2	NUM
eurjchem-2654	209	578	)	)	PUNCT
eurjchem-2654	209	579	(	(	PUNCT
eurjchem-2654	209	580	2025	2025	NUM
eurjchem-2654	209	581	)	)	PUNCT
eurjchem-2654	209	582	207	207	NUM
eurjchem-2654	209	583	-	-	SYM
eurjchem-2654	209	584	221	221	NUM
eurjchem-2654	209	585	2025	2025	NUM
eurjchem-2654	209	586	–	–	PUNCT
eurjchem-2654	209	587	european	european	ADJ
eurjchem-2654	209	588	journal	journal	NOUN
eurjchem-2654	209	589	of	of	ADP
eurjchem-2654	209	590	chemistry	chemistry	NOUN
eurjchem-2654	209	591	–	–	PUNCT
eurjchem-2654	209	592	cc	cc	NOUN
eurjchem-2654	209	593	by	by	ADP
eurjchem-2654	209	594	nc	nc	PROPN
eurjchem-2654	209	595	–	–	PUNCT
eurjchem-2654	209	596	doi	doi	PROPN
eurjchem-2654	209	597	:	:	PUNCT
eurjchem-2654	209	598	10.5155	10.5155	NUM
eurjchem-2654	209	599	/	/	SYM
eurjchem-2654	209	600	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	209	601	-	-	PUNCT
eurjchem-2654	209	602	221.2654	221.2654	NUM
eurjchem-2654	209	603	table	table	NOUN
eurjchem-2654	209	604	6	6	NUM
eurjchem-2654	209	605	.	.	PUNCT
eurjchem-2654	210	1	(	(	PUNCT
eurjchem-2654	210	2	continued	continue	VERB
eurjchem-2654	210	3	)	)	PUNCT
eurjchem-2654	210	4	.	.	PUNCT
eurjchem-2654	211	1	frequency	frequency	NOUN
eurjchem-2654	211	2	(	(	PUNCT
eurjchem-2654	211	3	cm-1	cm-1	PROPN
eurjchem-2654	211	4	)	)	PUNCT
eurjchem-2654	211	5	ir	ir	PROPN
eurjchem-2654	211	6	intensity	intensity	NOUN
eurjchem-2654	211	7	(	(	PUNCT
eurjchem-2654	211	8	km	km	NOUN
eurjchem-2654	211	9	/	/	SYM
eurjchem-2654	211	10	mol	mol	NOUN
eurjchem-2654	211	11	)	)	PUNCT
eurjchem-2654	211	12	vibrational	vibrational	ADJ
eurjchem-2654	211	13	assignments	assignment	NOUN
eurjchem-2654	211	14	1557	1557	NUM
eurjchem-2654	211	15	270.9331	270.9331	NUM
eurjchem-2654	211	16	stretching	stretch	VERB
eurjchem-2654	211	17	two	two	NUM
eurjchem-2654	211	18	benzene	benzene	NOUN
eurjchem-2654	211	19	rings	ring	NOUN
eurjchem-2654	211	20	attached	attach	VERB
eurjchem-2654	211	21	1606	1606	NUM
eurjchem-2654	211	22	116.6676	116.6676	NUM
eurjchem-2654	211	23	stretching	stretch	VERB
eurjchem-2654	211	24	in	in	ADP
eurjchem-2654	211	25	a	a	DET
eurjchem-2654	211	26	benzene	benzene	NOUN
eurjchem-2654	211	27	ring	ring	NOUN
eurjchem-2654	211	28	attached	attach	VERB
eurjchem-2654	211	29	with	with	ADP
eurjchem-2654	211	30	-f	-f	NUM
eurjchem-2654	211	31	and	and	CCONJ
eurjchem-2654	211	32	-n	-n	X
eurjchem-2654	211	33	1613	1613	NUM
eurjchem-2654	211	34	159.0424	159.0424	NUM
eurjchem-2654	211	35	stretching	stretch	VERB
eurjchem-2654	211	36	in	in	ADP
eurjchem-2654	211	37	a	a	DET
eurjchem-2654	211	38	benzene	benzene	NOUN
eurjchem-2654	211	39	ring	ring	NOUN
eurjchem-2654	211	40	attached	attach	VERB
eurjchem-2654	211	41	with	with	ADP
eurjchem-2654	211	42	-f	-f	NUM
eurjchem-2654	211	43	and	and	CCONJ
eurjchem-2654	211	44	-n	-n	NUM
eurjchem-2654	211	45	1618	1618	NUM
eurjchem-2654	211	46	128.1936	128.1936	NUM
eurjchem-2654	211	47	stretching	stretch	VERB
eurjchem-2654	211	48	in	in	ADP
eurjchem-2654	211	49	a	a	DET
eurjchem-2654	211	50	benzene	benzene	NOUN
eurjchem-2654	211	51	ring	ring	NOUN
eurjchem-2654	211	52	connected	connect	VERB
eurjchem-2654	211	53	with	with	ADP
eurjchem-2654	211	54	other	other	ADJ
eurjchem-2654	211	55	benzene	benzene	NOUN
eurjchem-2654	211	56	ring	ring	NOUN
eurjchem-2654	211	57	1717	1717	NUM
eurjchem-2654	211	58	238.0266	238.0266	NUM
eurjchem-2654	211	59	o	o	NOUN
eurjchem-2654	211	60	=	=	X
eurjchem-2654	211	61	c	c	NOUN
eurjchem-2654	211	62	out	out	ADP
eurjchem-2654	211	63	of	of	ADP
eurjchem-2654	211	64	plane	plane	NOUN
eurjchem-2654	211	65	deformation	deformation	NOUN
eurjchem-2654	211	66	2275	2275	NUM
eurjchem-2654	211	67	131.8029	131.8029	NUM
eurjchem-2654	211	68	c≡c	c≡c	PROPN
eurjchem-2654	211	69	attached	attach	VERB
eurjchem-2654	211	70	with	with	ADP
eurjchem-2654	211	71	ch3	ch3	PROPN
eurjchem-2654	211	72	wagging	wag	VERB
eurjchem-2654	211	73	vibration	vibration	NOUN
eurjchem-2654	211	74	attached	attach	VERB
eurjchem-2654	211	75	o40	o40	NOUN
eurjchem-2654	211	76	2943	2943	NUM
eurjchem-2654	211	77	21.5235	21.5235	NUM
eurjchem-2654	211	78	wagging	wag	VERB
eurjchem-2654	211	79	vibration	vibration	NOUN
eurjchem-2654	211	80	attached	attach	VERB
eurjchem-2654	211	81	with	with	ADP
eurjchem-2654	211	82	c≡c	c≡c	PROPN
eurjchem-2654	211	83	2999	2999	NUM
eurjchem-2654	211	84	27.7150	27.7150	NUM
eurjchem-2654	211	85	rocking	rock	VERB
eurjchem-2654	211	86	vibration	vibration	NOUN
eurjchem-2654	211	87	attached	attach	VERB
eurjchem-2654	211	88	with	with	ADP
eurjchem-2654	211	89	o40	o40	NOUN
eurjchem-2654	211	90	3007	3007	NUM
eurjchem-2654	211	91	6.8738	6.8738	NUM
eurjchem-2654	211	92	ch2twisting	ch2twiste	VERB
eurjchem-2654	211	93	out	out	ADP
eurjchem-2654	211	94	of	of	ADP
eurjchem-2654	211	95	a	a	DET
eurjchem-2654	211	96	plane	plane	NOUN
eurjchem-2654	211	97	attached	attach	VERB
eurjchem-2654	211	98	with	with	ADP
eurjchem-2654	211	99	c≡c	c≡c	PROPN
eurjchem-2654	211	100	3011	3011	NUM
eurjchem-2654	211	101	6.2070	6.2070	NUM
eurjchem-2654	211	102	ch2twisting	ch2twiste	VERB
eurjchem-2654	211	103	out	out	ADP
eurjchem-2654	211	104	of	of	ADP
eurjchem-2654	211	105	a	a	DET
eurjchem-2654	211	106	plane	plane	NOUN
eurjchem-2654	211	107	attached	attach	VERB
eurjchem-2654	211	108	with	with	ADP
eurjchem-2654	211	109	c≡c	c≡c	PROPN
eurjchem-2654	211	110	table	table	NOUN
eurjchem-2654	211	111	7	7	NUM
eurjchem-2654	211	112	.	.	PUNCT
eurjchem-2654	211	113	thermodynamic	thermodynamic	ADJ
eurjchem-2654	211	114	properties	property	NOUN
eurjchem-2654	211	115	of	of	ADP
eurjchem-2654	211	116	compounds	compound	NOUN
eurjchem-2654	211	117	1	1	NUM
eurjchem-2654	211	118	,	,	PUNCT
eurjchem-2654	211	119	2	2	NUM
eurjchem-2654	211	120	and	and	CCONJ
eurjchem-2654	211	121	3	3	NUM
eurjchem-2654	211	122	.	.	PUNCT
eurjchem-2654	212	1	parameters	parameter	NOUN
eurjchem-2654	212	2	compound	compound	VERB
eurjchem-2654	212	3	1	1	NUM
eurjchem-2654	212	4	compound	compound	NOUN
eurjchem-2654	212	5	2	2	NUM
eurjchem-2654	212	6	compound	compound	NOUN
eurjchem-2654	212	7	3	3	NUM
eurjchem-2654	212	8	rotational	rotational	ADJ
eurjchem-2654	212	9	temperature	temperature	NOUN
eurjchem-2654	212	10	(	(	PUNCT
eurjchem-2654	212	11	k	k	NOUN
eurjchem-2654	212	12	)	)	PUNCT
eurjchem-2654	212	13	0.01425	0.01425	NUM
eurjchem-2654	212	14	,	,	PUNCT
eurjchem-2654	212	15	0.00263	0.00263	NUM
eurjchem-2654	212	16	,	,	PUNCT
eurjchem-2654	212	17	0.00225	0.00225	NUM
eurjchem-2654	212	18	0.01444	0.01444	NUM
eurjchem-2654	212	19	,	,	PUNCT
eurjchem-2654	212	20	0.00233	0.00233	NUM
eurjchem-2654	212	21	,	,	PUNCT
eurjchem-2654	212	22	0.00202	0.00202	NUM
eurjchem-2654	212	23	0.01551	0.01551	NUM
eurjchem-2654	212	24	,	,	PUNCT
eurjchem-2654	212	25	0.00428	0.00428	NUM
eurjchem-2654	212	26	,	,	PUNCT
eurjchem-2654	212	27	0.00341	0.00341	NUM
eurjchem-2654	212	28	rotational	rotational	ADJ
eurjchem-2654	212	29	constant	constant	ADJ
eurjchem-2654	212	30	(	(	PUNCT
eurjchem-2654	212	31	ghz	ghz	NOUN
eurjchem-2654	212	32	)	)	PUNCT
eurjchem-2654	212	33	0.29697	0.29697	NUM
eurjchem-2654	212	34	,	,	PUNCT
eurjchem-2654	212	35	0.05463	0.05463	NUM
eurjchem-2654	212	36	,	,	PUNCT
eurjchem-2654	212	37	0.04678	0.04678	NUM
eurjchem-2654	212	38	0.30091	0.30091	NUM
eurjchem-2654	212	39	,	,	PUNCT
eurjchem-2654	212	40	0.04848	0.04848	NUM
eurjchem-2654	212	41	,	,	PUNCT
eurjchem-2654	212	42	0.04209	0.04209	NUM
eurjchem-2654	212	43	0.32318	0.32318	NUM
eurjchem-2654	212	44	,	,	PUNCT
eurjchem-2654	212	45	0.08920	0.08920	NUM
eurjchem-2654	212	46	,	,	PUNCT
eurjchem-2654	212	47	0.07104	0.07104	NUM
eurjchem-2654	212	48	thermal	thermal	ADJ
eurjchem-2654	212	49	energy	energy	NOUN
eurjchem-2654	212	50	(	(	PUNCT
eurjchem-2654	212	51	kcal	kcal	NOUN
eurjchem-2654	212	52	/	/	SYM
eurjchem-2654	212	53	mol	mol	NOUN
eurjchem-2654	212	54	)	)	PUNCT
eurjchem-2654	212	55	translational	translational	ADJ
eurjchem-2654	212	56	44.052	44.052	NUM
eurjchem-2654	212	57	43.954	43.954	NUM
eurjchem-2654	212	58	43.453	43.453	NUM
eurjchem-2654	212	59	rotational	rotational	ADJ
eurjchem-2654	212	60	37.288	37.288	NUM
eurjchem-2654	212	61	37.502	37.502	NUM
eurjchem-2654	212	62	36.305	36.305	NUM
eurjchem-2654	212	63	vibrational	vibrational	NOUN
eurjchem-2654	212	64	100.829	100.829	NUM
eurjchem-2654	212	65	105.930	105.930	NUM
eurjchem-2654	212	66	92.559	92.559	NUM
eurjchem-2654	212	67	total	total	ADJ
eurjchem-2654	212	68	182.169	182.169	NUM
eurjchem-2654	212	69	187.385	187.385	NUM
eurjchem-2654	212	70	172.317	172.317	NUM
eurjchem-2654	212	71	molecular	molecular	ADJ
eurjchem-2654	212	72	capacity	capacity	NOUN
eurjchem-2654	212	73	at	at	ADP
eurjchem-2654	212	74	volume	volume	NOUN
eurjchem-2654	212	75	(	(	PUNCT
eurjchem-2654	212	76	cal	cal	PROPN
eurjchem-2654	212	77	/	/	SYM
eurjchem-2654	212	78	mol	mol	ADP
eurjchem-2654	212	79	-	-	PUNCT
eurjchem-2654	212	80	k	k	NOUN
eurjchem-2654	212	81	)	)	PUNCT
eurjchem-2654	212	82	translational	translational	ADJ
eurjchem-2654	212	83	0.889	0.889	NUM
eurjchem-2654	212	84	0.889	0.889	NUM
eurjchem-2654	212	85	0.889	0.889	NUM
eurjchem-2654	212	86	rotational	rotational	ADJ
eurjchem-2654	212	87	0.889	0.889	NUM
eurjchem-2654	212	88	0.889	0.889	NUM
eurjchem-2654	212	89	0.889	0.889	NUM
eurjchem-2654	212	90	vibrational	vibrational	NOUN
eurjchem-2654	212	91	202.131	202.131	NUM
eurjchem-2654	212	92	234.723	234.723	NUM
eurjchem-2654	212	93	207.470	207.470	NUM
eurjchem-2654	212	94	total	total	NOUN
eurjchem-2654	212	95	203.909	203.909	NUM
eurjchem-2654	212	96	236.500	236.500	NUM
eurjchem-2654	212	97	209.248	209.248	NUM
eurjchem-2654	212	98	entropy	entropy	NOUN
eurjchem-2654	212	99	(	(	PUNCT
eurjchem-2654	212	100	cal	cal	PROPN
eurjchem-2654	212	101	/	/	SYM
eurjchem-2654	212	102	molk	molk	NOUN
eurjchem-2654	212	103	)	)	PUNCT
eurjchem-2654	212	104	traslational	traslational	ADJ
eurjchem-2654	212	105	2.981	2.981	NUM
eurjchem-2654	212	106	2.981	2.981	NUM
eurjchem-2654	212	107	2.981	2.981	NUM
eurjchem-2654	212	108	rotational	rotational	ADJ
eurjchem-2654	212	109	2.981	2.981	NUM
eurjchem-2654	212	110	2.981	2.981	NUM
eurjchem-2654	212	111	2.981	2.981	NUM
eurjchem-2654	212	112	vibrational	vibrational	NOUN
eurjchem-2654	212	113	85.744	85.744	NUM
eurjchem-2654	212	114	94.392	94.392	NUM
eurjchem-2654	212	115	81.663	81.663	NUM
eurjchem-2654	212	116	total	total	ADJ
eurjchem-2654	212	117	91.000	91.000	NUM
eurjchem-2654	212	118	100.353	100.353	NUM
eurjchem-2654	212	119	87.625	87.625	NUM
eurjchem-2654	212	120	dipole	dipole	NOUN
eurjchem-2654	212	121	moment	moment	NOUN
eurjchem-2654	212	122	(	(	PUNCT
eurjchem-2654	212	123	debye	debye	ADV
eurjchem-2654	212	124	)	)	PUNCT
eurjchem-2654	212	125	7.3582	7.3582	NUM
eurjchem-2654	212	126	7.6266	7.6266	NUM
eurjchem-2654	212	127	6.7476	6.7476	NUM
eurjchem-2654	212	128	zero	zero	NUM
eurjchem-2654	212	129	-	-	PUNCT
eurjchem-2654	212	130	point	point	NOUN
eurjchem-2654	212	131	vibrational	vibrational	ADJ
eurjchem-2654	212	132	energy	energy	NOUN
eurjchem-2654	212	133	(	(	PUNCT
eurjchem-2654	212	134	kcal	kcal	NOUN
eurjchem-2654	212	135	/	/	SYM
eurjchem-2654	212	136	mol	mol	NOUN
eurjchem-2654	212	137	)	)	PUNCT
eurjchem-2654	212	138	188.16051	188.16051	NUM
eurjchem-2654	212	139	219.96177	219.96177	NUM
eurjchem-2654	212	140	194.46004	194.46004	NUM
eurjchem-2654	212	141	compound	compound	NOUN
eurjchem-2654	212	142	3	3	NUM
eurjchem-2654	212	143	exhibits	exhibit	NOUN
eurjchem-2654	212	144	unique	unique	ADJ
eurjchem-2654	212	145	out	out	ADP
eurjchem-2654	212	146	-	-	PUNCT
eurjchem-2654	212	147	of	of	ADP
eurjchem-2654	212	148	-	-	PUNCT
eurjchem-2654	212	149	plane	plane	NOUN
eurjchem-2654	212	150	vibrations	vibration	NOUN
eurjchem-2654	212	151	,	,	PUNCT
eurjchem-2654	212	152	such	such	ADJ
eurjchem-2654	212	153	as	as	ADP
eurjchem-2654	212	154	c≡c	c≡c	PROPN
eurjchem-2654	212	155	stretching	stretch	VERB
eurjchem-2654	212	156	(	(	PUNCT
eurjchem-2654	212	157	345	345	NUM
eurjchem-2654	212	158	and	and	CCONJ
eurjchem-2654	212	159	3537	3537	NUM
eurjchem-2654	212	160	cm-1	cm-1	NOUN
eurjchem-2654	212	161	,	,	PUNCT
eurjchem-2654	212	162	47	47	NUM
eurjchem-2654	212	163	km	km	NOUN
eurjchem-2654	212	164	/	/	SYM
eurjchem-2654	212	165	mol	mol	NOUN
eurjchem-2654	212	166	)	)	PUNCT
eurjchem-2654	212	167	and	and	CCONJ
eurjchem-2654	212	168	ch₃	ch₃	NOUN
eurjchem-2654	212	169	wagging	wagging	NOUN
eurjchem-2654	212	170	(	(	PUNCT
eurjchem-2654	212	171	2943	2943	NUM
eurjchem-2654	212	172	cm-1	cm-1	NOUN
eurjchem-2654	212	173	,	,	PUNCT
eurjchem-2654	212	174	22	22	NUM
eurjchem-2654	212	175	km	km	NOUN
eurjchem-2654	212	176	/	/	SYM
eurjchem-2654	212	177	mol	mol	NOUN
eurjchem-2654	212	178	)	)	PUNCT
eurjchem-2654	212	179	.	.	PUNCT
eurjchem-2654	213	1	intense	intense	ADJ
eurjchem-2654	213	2	benzene	benzene	NOUN
eurjchem-2654	213	3	ring	ring	NOUN
eurjchem-2654	213	4	stretches	stretch	NOUN
eurjchem-2654	213	5	paired	pair	VERB
eurjchem-2654	213	6	with	with	ADP
eurjchem-2654	213	7	functional	functional	ADJ
eurjchem-2654	213	8	groups	group	NOUN
eurjchem-2654	213	9	,	,	PUNCT
eurjchem-2654	213	10	such	such	ADJ
eurjchem-2654	213	11	as	as	ADP
eurjchem-2654	213	12	the	the	DET
eurjchem-2654	213	13	vibration	vibration	NOUN
eurjchem-2654	213	14	at	at	ADP
eurjchem-2654	213	15	1557	1557	NUM
eurjchem-2654	213	16	cm-1	cm-1	NOUN
eurjchem-2654	213	17	(	(	PUNCT
eurjchem-2654	213	18	271	271	NUM
eurjchem-2654	213	19	km	km	NOUN
eurjchem-2654	213	20	/	/	SYM
eurjchem-2654	213	21	mol	mol	NOUN
eurjchem-2654	213	22	)	)	PUNCT
eurjchem-2654	213	23	,	,	PUNCT
eurjchem-2654	213	24	underscore	underscore	VERB
eurjchem-2654	213	25	its	its	PRON
eurjchem-2654	213	26	distinct	distinct	ADJ
eurjchem-2654	213	27	structural	structural	ADJ
eurjchem-2654	213	28	features	feature	NOUN
eurjchem-2654	213	29	.	.	PUNCT
eurjchem-2654	214	1	certain	certain	ADJ
eurjchem-2654	214	2	vibrational	vibrational	ADJ
eurjchem-2654	214	3	modes	mode	NOUN
eurjchem-2654	214	4	,	,	PUNCT
eurjchem-2654	214	5	particularly	particularly	ADV
eurjchem-2654	214	6	those	those	PRON
eurjchem-2654	214	7	involving	involve	VERB
eurjchem-2654	214	8	benzene	benzene	NOUN
eurjchem-2654	214	9	rings	ring	NOUN
eurjchem-2654	214	10	and	and	CCONJ
eurjchem-2654	214	11	c	c	NOUN
eurjchem-2654	214	12	-	-	PUNCT
eurjchem-2654	214	13	n	n	CCONJ
eurjchem-2654	214	14	/	/	SYM
eurjchem-2654	214	15	c	c	NOUN
eurjchem-2654	214	16	=	=	NOUN
eurjchem-2654	214	17	o	o	NOUN
eurjchem-2654	214	18	bonds	bond	NOUN
eurjchem-2654	214	19	,	,	PUNCT
eurjchem-2654	214	20	dominate	dominate	VERB
eurjchem-2654	214	21	ir	ir	PROPN
eurjchem-2654	214	22	absorption	absorption	NOUN
eurjchem-2654	214	23	.	.	PUNCT
eurjchem-2654	215	1	these	these	DET
eurjchem-2654	215	2	peaks	peak	NOUN
eurjchem-2654	215	3	reflect	reflect	VERB
eurjchem-2654	215	4	the	the	DET
eurjchem-2654	215	5	significant	significant	ADJ
eurjchem-2654	215	6	contribution	contribution	NOUN
eurjchem-2654	215	7	of	of	ADP
eurjchem-2654	215	8	these	these	DET
eurjchem-2654	215	9	bonds	bond	NOUN
eurjchem-2654	215	10	to	to	ADP
eurjchem-2654	215	11	the	the	DET
eurjchem-2654	215	12	compounds	compound	NOUN
eurjchem-2654	215	13	'	'	PART
eurjchem-2654	215	14	ir	ir	PROPN
eurjchem-2654	215	15	profiles	profile	NOUN
eurjchem-2654	215	16	.	.	PUNCT
eurjchem-2654	216	1	lower	low	ADJ
eurjchem-2654	216	2	-	-	PUNCT
eurjchem-2654	216	3	energy	energy	NOUN
eurjchem-2654	216	4	vibrations	vibration	NOUN
eurjchem-2654	216	5	,	,	PUNCT
eurjchem-2654	216	6	such	such	ADJ
eurjchem-2654	216	7	as	as	ADP
eurjchem-2654	216	8	rocking	rock	VERB
eurjchem-2654	216	9	modes	mode	NOUN
eurjchem-2654	216	10	below	below	ADP
eurjchem-2654	216	11	500	500	NUM
eurjchem-2654	216	12	cm-1	cm-1	NOUN
eurjchem-2654	216	13	,	,	PUNCT
eurjchem-2654	216	14	exhibit	exhibit	VERB
eurjchem-2654	216	15	minimal	minimal	ADJ
eurjchem-2654	216	16	ir	ir	PROPN
eurjchem-2654	216	17	intensities	intensity	NOUN
eurjchem-2654	216	18	,	,	PUNCT
eurjchem-2654	216	19	indicating	indicate	VERB
eurjchem-2654	216	20	reduced	reduced	ADJ
eurjchem-2654	216	21	dipole	dipole	NOUN
eurjchem-2654	216	22	activity	activity	NOUN
eurjchem-2654	216	23	during	during	ADP
eurjchem-2654	216	24	these	these	DET
eurjchem-2654	216	25	motions	motion	NOUN
eurjchem-2654	216	26	.	.	PUNCT
eurjchem-2654	217	1	benzene	benzene	NOUN
eurjchem-2654	217	2	ring	ring	NOUN
eurjchem-2654	217	3	vibrations	vibration	NOUN
eurjchem-2654	217	4	:	:	PUNCT
eurjchem-2654	217	5	all	all	DET
eurjchem-2654	217	6	compounds	compound	NOUN
eurjchem-2654	217	7	show	show	VERB
eurjchem-2654	217	8	characteristic	characteristic	ADJ
eurjchem-2654	217	9	stretching	stretch	VERB
eurjchem-2654	217	10	vibrations	vibration	NOUN
eurjchem-2654	217	11	associated	associate	VERB
eurjchem-2654	217	12	with	with	ADP
eurjchem-2654	217	13	benzene	benzene	NOUN
eurjchem-2654	217	14	rings	ring	NOUN
eurjchem-2654	217	15	,	,	PUNCT
eurjchem-2654	217	16	with	with	ADP
eurjchem-2654	217	17	frequencies	frequency	NOUN
eurjchem-2654	217	18	ranging	range	VERB
eurjchem-2654	217	19	from	from	ADP
eurjchem-2654	217	20	471	471	NUM
eurjchem-2654	217	21	to	to	ADP
eurjchem-2654	217	22	1659	1659	NUM
eurjchem-2654	217	23	cm-1	cm-1	NOUN
eurjchem-2654	217	24	.	.	PUNCT
eurjchem-2654	218	1	in	in	ADP
eurjchem-2654	218	2	particular	particular	ADJ
eurjchem-2654	218	3	,	,	PUNCT
eurjchem-2654	218	4	the	the	DET
eurjchem-2654	218	5	“	"	PUNCT
eurjchem-2654	218	6	two	two	NUM
eurjchem-2654	218	7	-	-	PUNCT
eurjchem-2654	218	8	benzene	benzene	NOUN
eurjchem-2654	218	9	rings	ring	NOUN
eurjchem-2654	218	10	stretching	stretch	VERB
eurjchem-2654	218	11	"	"	PUNCT
eurjchem-2654	218	12	mode	mode	NOUN
eurjchem-2654	218	13	exhibits	exhibit	VERB
eurjchem-2654	218	14	greater	great	ADJ
eurjchem-2654	218	15	intensity	intensity	NOUN
eurjchem-2654	218	16	in	in	ADP
eurjchem-2654	218	17	compound	compound	NOUN
eurjchem-2654	218	18	1	1	NUM
eurjchem-2654	218	19	(	(	PUNCT
eurjchem-2654	218	20	19.2052	19.2052	NUM
eurjchem-2654	218	21	km	km	NOUN
eurjchem-2654	218	22	/	/	SYM
eurjchem-2654	218	23	mol	mol	NOUN
eurjchem-2654	218	24	)	)	PUNCT
eurjchem-2654	218	25	compared	compare	VERB
eurjchem-2654	218	26	to	to	ADP
eurjchem-2654	218	27	the	the	DET
eurjchem-2654	218	28	others	other	NOUN
eurjchem-2654	218	29	,	,	PUNCT
eurjchem-2654	218	30	indicating	indicate	VERB
eurjchem-2654	218	31	a	a	DET
eurjchem-2654	218	32	more	more	ADV
eurjchem-2654	218	33	pronounced	pronounced	ADJ
eurjchem-2654	218	34	aromatic	aromatic	ADJ
eurjchem-2654	218	35	interaction	interaction	NOUN
eurjchem-2654	218	36	.	.	PUNCT
eurjchem-2654	219	1	ch3	ch3	PROPN
eurjchem-2654	219	2	and	and	CCONJ
eurjchem-2654	219	3	ch2	ch2	PROPN
eurjchem-2654	219	4	vibrations	vibration	NOUN
eurjchem-2654	219	5	:	:	PUNCT
eurjchem-2654	219	6	dynamic	dynamic	ADJ
eurjchem-2654	219	7	motions	motion	NOUN
eurjchem-2654	219	8	such	such	ADJ
eurjchem-2654	219	9	as	as	ADP
eurjchem-2654	219	10	rocking	rock	VERB
eurjchem-2654	219	11	,	,	PUNCT
eurjchem-2654	219	12	scissoring	scissoring	NOUN
eurjchem-2654	219	13	,	,	PUNCT
eurjchem-2654	219	14	and	and	CCONJ
eurjchem-2654	219	15	wagging	wagging	NOUN
eurjchem-2654	219	16	are	be	AUX
eurjchem-2654	219	17	observed	observe	VERB
eurjchem-2654	219	18	for	for	ADP
eurjchem-2654	219	19	the	the	DET
eurjchem-2654	219	20	methyl	methyl	NOUN
eurjchem-2654	219	21	(	(	PUNCT
eurjchem-2654	219	22	-ch₃	-ch₃	PROPN
eurjchem-2654	219	23	)	)	PUNCT
eurjchem-2654	219	24	and	and	CCONJ
eurjchem-2654	219	25	methylene	methylene	NOUN
eurjchem-2654	219	26	(	(	PUNCT
eurjchem-2654	219	27	-ch2	-ch2	NOUN
eurjchem-2654	219	28	)	)	PUNCT
eurjchem-2654	219	29	groups	group	NOUN
eurjchem-2654	219	30	.	.	PUNCT
eurjchem-2654	220	1	for	for	ADP
eurjchem-2654	220	2	example	example	NOUN
eurjchem-2654	220	3	,	,	PUNCT
eurjchem-2654	220	4	ch₂	ch₂	NOUN
eurjchem-2654	220	5	scissoring	scissor	VERB
eurjchem-2654	220	6	in	in	ADP
eurjchem-2654	220	7	compound	compound	NOUN
eurjchem-2654	220	8	1	1	NUM
eurjchem-2654	220	9	(	(	PUNCT
eurjchem-2654	220	10	906.9779	906.9779	NUM
eurjchem-2654	220	11	km	km	NOUN
eurjchem-2654	220	12	/	/	SYM
eurjchem-2654	220	13	mol	mol	NOUN
eurjchem-2654	220	14	)	)	PUNCT
eurjchem-2654	220	15	and	and	CCONJ
eurjchem-2654	220	16	ch₃	ch₃	NOUN
eurjchem-2654	220	17	scissoring	scissor	VERB
eurjchem-2654	220	18	in	in	ADP
eurjchem-2654	220	19	compound	compound	NOUN
eurjchem-2654	220	20	3	3	NUM
eurjchem-2654	220	21	(	(	PUNCT
eurjchem-2654	220	22	246.4877	246.4877	NUM
eurjchem-2654	220	23	km	km	PROPN
eurjchem-2654	220	24	/	/	SYM
eurjchem-2654	220	25	mol	mol	NOUN
eurjchem-2654	220	26	)	)	PUNCT
eurjchem-2654	220	27	show	show	VERB
eurjchem-2654	220	28	a	a	DET
eurjchem-2654	220	29	high	high	ADJ
eurjchem-2654	220	30	intensity	intensity	NOUN
eurjchem-2654	220	31	,	,	PUNCT
eurjchem-2654	220	32	highlighting	highlight	VERB
eurjchem-2654	220	33	their	their	PRON
eurjchem-2654	220	34	significant	significant	ADJ
eurjchem-2654	220	35	contributions	contribution	NOUN
eurjchem-2654	220	36	to	to	ADP
eurjchem-2654	220	37	molecular	molecular	ADJ
eurjchem-2654	220	38	vibrations	vibration	NOUN
eurjchem-2654	220	39	.	.	PUNCT
eurjchem-2654	221	1	this	this	DET
eurjchem-2654	221	2	analysis	analysis	NOUN
eurjchem-2654	221	3	reveals	reveal	VERB
eurjchem-2654	221	4	the	the	DET
eurjchem-2654	221	5	nuanced	nuanced	ADJ
eurjchem-2654	221	6	vibrational	vibrational	ADJ
eurjchem-2654	221	7	behaviors	behavior	NOUN
eurjchem-2654	221	8	of	of	ADP
eurjchem-2654	221	9	each	each	DET
eurjchem-2654	221	10	compound	compound	NOUN
eurjchem-2654	221	11	,	,	PUNCT
eurjchem-2654	221	12	providing	provide	VERB
eurjchem-2654	221	13	insights	insight	NOUN
eurjchem-2654	221	14	into	into	ADP
eurjchem-2654	221	15	their	their	PRON
eurjchem-2654	221	16	structural	structural	ADJ
eurjchem-2654	221	17	and	and	CCONJ
eurjchem-2654	221	18	functional	functional	ADJ
eurjchem-2654	221	19	properties	property	NOUN
eurjchem-2654	221	20	.	.	PUNCT
eurjchem-2654	222	1	3.6	3.6	NUM
eurjchem-2654	222	2	.	.	PUNCT
eurjchem-2654	223	1	thermodynamic	thermodynamic	ADJ
eurjchem-2654	223	2	properties	property	NOUN
eurjchem-2654	223	3	of	of	ADP
eurjchem-2654	223	4	compounds	compound	NOUN
eurjchem-2654	223	5	1	1	NUM
eurjchem-2654	223	6	,	,	PUNCT
eurjchem-2654	223	7	2	2	NUM
eurjchem-2654	223	8	and	and	CCONJ
eurjchem-2654	223	9	3	3	NUM
eurjchem-2654	223	10	thermodynamic	thermodynamic	ADJ
eurjchem-2654	223	11	properties	property	NOUN
eurjchem-2654	223	12	like	like	ADP
eurjchem-2654	223	13	zero	zero	NUM
eurjchem-2654	223	14	-	-	PUNCT
eurjchem-2654	223	15	point	point	NOUN
eurjchem-2654	223	16	vibration	vibration	NOUN
eurjchem-2654	223	17	energy	energy	NOUN
eurjchem-2654	223	18	,	,	PUNCT
eurjchem-2654	223	19	entropy	entropy	PROPN
eurjchem-2654	223	20	,	,	PUNCT
eurjchem-2654	223	21	molecular	molecular	ADJ
eurjchem-2654	223	22	capacity	capacity	NOUN
eurjchem-2654	223	23	,	,	PUNCT
eurjchem-2654	223	24	etc	etc	X
eurjchem-2654	223	25	.	.	X
eurjchem-2654	223	26	have	have	AUX
eurjchem-2654	223	27	been	be	AUX
eurjchem-2654	223	28	calculated	calculate	VERB
eurjchem-2654	223	29	for	for	ADP
eurjchem-2654	223	30	the	the	DET
eurjchem-2654	223	31	molecules	molecule	NOUN
eurjchem-2654	223	32	by	by	ADP
eurjchem-2654	223	33	density	density	NOUN
eurjchem-2654	223	34	function	function	NOUN
eurjchem-2654	223	35	theory	theory	NOUN
eurjchem-2654	223	36	using	use	VERB
eurjchem-2654	223	37	b3lyp/631	b3lyp/631	PROPN
eurjchem-2654	223	38	g	g	PROPN
eurjchem-2654	223	39	*	*	PROPN
eurjchem-2654	223	40	*	*	PUNCT
eurjchem-2654	223	41	and	and	CCONJ
eurjchem-2654	223	42	are	be	AUX
eurjchem-2654	223	43	present	present	ADJ
eurjchem-2654	223	44	in	in	ADP
eurjchem-2654	223	45	table	table	NOUN
eurjchem-2654	223	46	7	7	NUM
eurjchem-2654	223	47	.	.	PUNCT
eurjchem-2654	224	1	it	it	PRON
eurjchem-2654	224	2	is	be	AUX
eurjchem-2654	224	3	observed	observe	VERB
eurjchem-2654	224	4	that	that	SCONJ
eurjchem-2654	224	5	compound	compound	NOUN
eurjchem-2654	224	6	3	3	NUM
eurjchem-2654	224	7	exhibits	exhibit	VERB
eurjchem-2654	224	8	the	the	DET
eurjchem-2654	224	9	highest	high	ADJ
eurjchem-2654	224	10	values	value	NOUN
eurjchem-2654	224	11	of	of	ADP
eurjchem-2654	224	12	rotational	rotational	ADJ
eurjchem-2654	224	13	temperature	temperature	NOUN
eurjchem-2654	224	14	and	and	CCONJ
eurjchem-2654	224	15	rotational	rotational	ADJ
eurjchem-2654	224	16	constants	constant	NOUN
eurjchem-2654	224	17	among	among	ADP
eurjchem-2654	224	18	the	the	DET
eurjchem-2654	224	19	three	three	NUM
eurjchem-2654	224	20	,	,	PUNCT
eurjchem-2654	224	21	indicating	indicate	VERB
eurjchem-2654	224	22	a	a	DET
eurjchem-2654	224	23	smaller	small	ADJ
eurjchem-2654	224	24	moment	moment	NOUN
eurjchem-2654	224	25	of	of	ADP
eurjchem-2654	224	26	inertia	inertia	NOUN
eurjchem-2654	224	27	and	and	CCONJ
eurjchem-2654	224	28	a	a	DET
eurjchem-2654	224	29	more	more	ADV
eurjchem-2654	224	30	rigid	rigid	ADJ
eurjchem-2654	224	31	structure	structure	NOUN
eurjchem-2654	224	32	compared	compare	VERB
eurjchem-2654	224	33	to	to	ADP
eurjchem-2654	224	34	the	the	DET
eurjchem-2654	224	35	other	other	ADJ
eurjchem-2654	224	36	compounds	compound	NOUN
eurjchem-2654	224	37	.	.	PUNCT
eurjchem-2654	225	1	differences	difference	NOUN
eurjchem-2654	225	2	in	in	ADP
eurjchem-2654	225	3	these	these	DET
eurjchem-2654	225	4	parameters	parameter	NOUN
eurjchem-2654	225	5	suggest	suggest	VERB
eurjchem-2654	225	6	variations	variation	NOUN
eurjchem-2654	225	7	in	in	ADP
eurjchem-2654	225	8	molecular	molecular	ADJ
eurjchem-2654	225	9	geometry	geometry	NOUN
eurjchem-2654	225	10	and	and	CCONJ
eurjchem-2654	225	11	mass	mass	ADJ
eurjchem-2654	225	12	distribution	distribution	NOUN
eurjchem-2654	225	13	.	.	PUNCT
eurjchem-2654	226	1	the	the	DET
eurjchem-2654	226	2	translational	translational	ADJ
eurjchem-2654	226	3	and	and	CCONJ
eurjchem-2654	226	4	rotational	rotational	ADJ
eurjchem-2654	226	5	energies	energy	NOUN
eurjchem-2654	226	6	are	be	AUX
eurjchem-2654	226	7	nearly	nearly	ADV
eurjchem-2654	226	8	identical	identical	ADJ
eurjchem-2654	226	9	across	across	ADP
eurjchem-2654	226	10	all	all	DET
eurjchem-2654	226	11	compounds	compound	NOUN
eurjchem-2654	226	12	,	,	PUNCT
eurjchem-2654	226	13	suggesting	suggest	VERB
eurjchem-2654	226	14	similar	similar	ADJ
eurjchem-2654	226	15	mass	mass	NOUN
eurjchem-2654	226	16	and	and	CCONJ
eurjchem-2654	226	17	moment	moment	NOUN
eurjchem-2654	226	18	of	of	ADP
eurjchem-2654	226	19	inertia	inertia	NOUN
eurjchem-2654	226	20	.	.	PUNCT
eurjchem-2654	227	1	the	the	DET
eurjchem-2654	227	2	vibrational	vibrational	ADJ
eurjchem-2654	227	3	energy	energy	NOUN
eurjchem-2654	227	4	varies	vary	VERB
eurjchem-2654	227	5	significantly	significantly	ADV
eurjchem-2654	227	6	,	,	PUNCT
eurjchem-2654	227	7	with	with	ADP
eurjchem-2654	227	8	compound	compound	NOUN
eurjchem-2654	227	9	2	2	NUM
eurjchem-2654	227	10	having	have	VERB
eurjchem-2654	227	11	the	the	DET
eurjchem-2654	227	12	highest	high	ADJ
eurjchem-2654	227	13	value	value	NOUN
eurjchem-2654	227	14	(	(	PUNCT
eurjchem-2654	227	15	105.930	105.930	NUM
eurjchem-2654	227	16	kcal	kcal	NOUN
eurjchem-2654	227	17	/	/	SYM
eurjchem-2654	227	18	mol	mol	NOUN
eurjchem-2654	227	19	)	)	PUNCT
eurjchem-2654	227	20	and	and	CCONJ
eurjchem-2654	227	21	compound	compound	VERB
eurjchem-2654	227	22	3	3	NUM
eurjchem-2654	227	23	the	the	DET
eurjchem-2654	227	24	lowest	low	ADJ
eurjchem-2654	227	25	(	(	PUNCT
eurjchem-2654	227	26	92.559	92.559	NUM
eurjchem-2654	227	27	kcal	kcal	NOUN
eurjchem-2654	227	28	/	/	SYM
eurjchem-2654	227	29	mol	mol	NOUN
eurjchem-2654	227	30	)	)	PUNCT
eurjchem-2654	227	31	.	.	PUNCT
eurjchem-2654	228	1	it	it	PRON
eurjchem-2654	228	2	is	be	AUX
eurjchem-2654	228	3	observed	observe	VERB
eurjchem-2654	228	4	that	that	SCONJ
eurjchem-2654	228	5	the	the	DET
eurjchem-2654	228	6	translational	translational	ADJ
eurjchem-2654	228	7	and	and	CCONJ
eurjchem-2654	228	8	rotational	rotational	ADJ
eurjchem-2654	228	9	contributions	contribution	NOUN
eurjchem-2654	228	10	remain	remain	VERB
eurjchem-2654	228	11	constant	constant	ADJ
eurjchem-2654	228	12	across	across	ADP
eurjchem-2654	228	13	all	all	DET
eurjchem-2654	228	14	compounds	compound	NOUN
eurjchem-2654	228	15	.	.	PUNCT
eurjchem-2654	229	1	compound	compound	NOUN
eurjchem-2654	229	2	2	2	NUM
eurjchem-2654	229	3	(	(	PUNCT
eurjchem-2654	229	4	7.6266	7.6266	NUM
eurjchem-2654	229	5	d	d	NOUN
eurjchem-2654	229	6	)	)	PUNCT
eurjchem-2654	229	7	has	have	VERB
eurjchem-2654	229	8	the	the	DET
eurjchem-2654	229	9	highest	high	ADJ
eurjchem-2654	229	10	dipole	dipole	NOUN
eurjchem-2654	229	11	moment	moment	NOUN
eurjchem-2654	229	12	,	,	PUNCT
eurjchem-2654	229	13	suggesting	suggest	VERB
eurjchem-2654	229	14	a	a	DET
eurjchem-2654	229	15	stronger	strong	ADJ
eurjchem-2654	229	16	polarity	polarity	NOUN
eurjchem-2654	229	17	,	,	PUNCT
eurjchem-2654	229	18	which	which	PRON
eurjchem-2654	229	19	may	may	AUX
eurjchem-2654	229	20	influence	influence	VERB
eurjchem-2654	229	21	its	its	PRON
eurjchem-2654	229	22	solubility	solubility	NOUN
eurjchem-2654	229	23	and	and	CCONJ
eurjchem-2654	229	24	intermolecular	intermolecular	ADJ
eurjchem-2654	229	25	interactions	interaction	NOUN
eurjchem-2654	229	26	.	.	PUNCT
eurjchem-2654	230	1	compound	compound	NOUN
eurjchem-2654	230	2	3	3	NUM
eurjchem-2654	230	3	has	have	VERB
eurjchem-2654	230	4	the	the	DET
eurjchem-2654	230	5	lowest	low	ADJ
eurjchem-2654	230	6	dipole	dipole	NOUN
eurjchem-2654	230	7	moment	moment	NOUN
eurjchem-2654	230	8	(	(	PUNCT
eurjchem-2654	230	9	6.7476	6.7476	NUM
eurjchem-2654	230	10	d	d	NOUN
eurjchem-2654	230	11	)	)	PUNCT
eurjchem-2654	230	12	,	,	PUNCT
eurjchem-2654	230	13	indicating	indicate	VERB
eurjchem-2654	230	14	relatively	relatively	ADV
eurjchem-2654	230	15	weaker	weak	ADJ
eurjchem-2654	230	16	dipole	dipole	NOUN
eurjchem-2654	230	17	-	-	PUNCT
eurjchem-2654	230	18	dipole	dipole	NOUN
eurjchem-2654	230	19	interactions	interaction	NOUN
eurjchem-2654	230	20	.	.	PUNCT
eurjchem-2654	231	1	compound	compound	NOUN
eurjchem-2654	231	2	3	3	NUM
eurjchem-2654	231	3	has	have	VERB
eurjchem-2654	231	4	the	the	DET
eurjchem-2654	231	5	lowest	low	ADJ
eurjchem-2654	231	6	vibrational	vibrational	ADJ
eurjchem-2654	231	7	energy	energy	NOUN
eurjchem-2654	231	8	and	and	CCONJ
eurjchem-2654	231	9	entropy	entropy	NOUN
eurjchem-2654	231	10	,	,	PUNCT
eurjchem-2654	231	11	indicating	indicate	VERB
eurjchem-2654	231	12	a	a	DET
eurjchem-2654	231	13	more	more	ADV
eurjchem-2654	231	14	rigid	rigid	ADJ
eurjchem-2654	231	15	structure	structure	NOUN
eurjchem-2654	231	16	with	with	ADP
eurjchem-2654	231	17	lower	low	ADJ
eurjchem-2654	231	18	disorder	disorder	NOUN
eurjchem-2654	231	19	.	.	PUNCT
eurjchem-2654	232	1	3.7	3.7	NUM
eurjchem-2654	232	2	.	.	PUNCT
eurjchem-2654	233	1	global	global	ADJ
eurjchem-2654	233	2	reactivity	reactivity	NOUN
eurjchem-2654	233	3	dft	dft	PROPN
eurjchem-2654	233	4	has	have	AUX
eurjchem-2654	233	5	dominated	dominate	VERB
eurjchem-2654	233	6	as	as	ADP
eurjchem-2654	233	7	a	a	DET
eurjchem-2654	233	8	sufficient	sufficient	ADJ
eurjchem-2654	233	9	tool	tool	NOUN
eurjchem-2654	233	10	for	for	ADP
eurjchem-2654	233	11	attaining	attain	VERB
eurjchem-2654	233	12	theoretical	theoretical	ADJ
eurjchem-2654	233	13	perceptions	perception	NOUN
eurjchem-2654	233	14	of	of	ADP
eurjchem-2654	233	15	the	the	DET
eurjchem-2654	233	16	chemical	chemical	NOUN
eurjchem-2654	233	17	reactivity	reactivity	NOUN
eurjchem-2654	233	18	and	and	CCONJ
eurjchem-2654	233	19	site	site	NOUN
eurjchem-2654	233	20	selectivity	selectivity	NOUN
eurjchem-2654	233	21	.	.	PUNCT
eurjchem-2654	234	1	the	the	DET
eurjchem-2654	234	2	energy	energy	NOUN
eurjchem-2654	234	3	space	space	NOUN
eurjchem-2654	234	4	between	between	ADP
eurjchem-2654	234	5	homo	homo	NOUN
eurjchem-2654	234	6	and	and	CCONJ
eurjchem-2654	234	7	lumo	lumo	NOUN
eurjchem-2654	234	8	is	be	AUX
eurjchem-2654	234	9	an	an	DET
eurjchem-2654	234	10	analytical	analytical	ADJ
eurjchem-2654	234	11	parameter	parameter	NOUN
eurjchem-2654	234	12	that	that	PRON
eurjchem-2654	234	13	governs	govern	VERB
eurjchem-2654	234	14	molecular	molecular	ADJ
eurjchem-2654	234	15	electrical	electrical	ADJ
eurjchem-2654	234	16	transport	transport	NOUN
eurjchem-2654	234	17	properties	property	NOUN
eurjchem-2654	234	18	.	.	PUNCT
eurjchem-2654	235	1	using	use	VERB
eurjchem-2654	235	2	homo	homo	NOUN
eurjchem-2654	235	3	and	and	CCONJ
eurjchem-2654	235	4	lumo	lumo	NOUN
eurjchem-2654	235	5	energy	energy	NOUN
eurjchem-2654	235	6	values	value	NOUN
eurjchem-2654	235	7	for	for	ADP
eurjchem-2654	235	8	a	a	DET
eurjchem-2654	235	9	molecule	molecule	NOUN
eurjchem-2654	235	10	can	can	AUX
eurjchem-2654	235	11	describe	describe	VERB
eurjchem-2654	235	12	global	global	ADJ
eurjchem-2654	235	13	chemical	chemical	NOUN
eurjchem-2654	235	14	parameter	parameter	NOUN
eurjchem-2654	235	15	descriptors	descriptor	NOUN
eurjchem-2654	235	16	of	of	ADP
eurjchem-2654	235	17	molecules	molecule	NOUN
eurjchem-2654	235	18	,	,	PUNCT
eurjchem-2654	235	19	such	such	ADJ
eurjchem-2654	235	20	as	as	ADP
eurjchem-2654	235	21	electron	electron	NOUN
eurjchem-2654	235	22	affinity	affinity	NOUN
eurjchem-2654	235	23	(	(	PUNCT
eurjchem-2654	235	24	a	a	X
eurjchem-2654	235	25	)	)	PUNCT
eurjchem-2654	235	26	,	,	PUNCT
eurjchem-2654	235	27	ionization	ionization	NOUN
eurjchem-2654	235	28	potential	potential	NOUN
eurjchem-2654	235	29	(	(	PUNCT
eurjchem-2654	235	30	i	i	NOUN
eurjchem-2654	235	31	)	)	PUNCT
eurjchem-2654	235	32	,	,	PUNCT
eurjchem-2654	235	33	global	global	ADJ
eurjchem-2654	235	34	hardness	hardness	NOUN
eurjchem-2654	235	35	(	(	PUNCT
eurjchem-2654	235	36	η	η	NOUN
eurjchem-2654	235	37	)	)	PUNCT
eurjchem-2654	235	38	,	,	PUNCT
eurjchem-2654	235	39	softness	softness	NOUN
eurjchem-2654	235	40	(	(	PUNCT
eurjchem-2654	235	41	s	s	NOUN
eurjchem-2654	235	42	)	)	PUNCT
eurjchem-2654	235	43	,	,	PUNCT
eurjchem-2654	235	44	electronegativity	electronegativity	NOUN
eurjchem-2654	235	45	(	(	PUNCT
eurjchem-2654	235	46	χ	χ	NOUN
eurjchem-2654	235	47	)	)	PUNCT
eurjchem-2654	235	48	,	,	PUNCT
eurjchem-2654	235	49	chemical	chemical	NOUN
eurjchem-2654	235	50	potential	potential	NOUN
eurjchem-2654	235	51	(	(	PUNCT
eurjchem-2654	235	52	μ	μ	NOUN
eurjchem-2654	235	53	)	)	PUNCT
eurjchem-2654	235	54	and	and	CCONJ
eurjchem-2654	235	55	electrophilicity	electrophilicity	NOUN
eurjchem-2654	235	56	index	index	NOUN
eurjchem-2654	235	57	(	(	PUNCT
eurjchem-2654	235	58	ω	ω	NOUN
eurjchem-2654	235	59	)	)	PUNCT
eurjchem-2654	235	60	have	have	AUX
eurjchem-2654	235	61	been	be	AUX
eurjchem-2654	235	62	analyzed	analyze	VERB
eurjchem-2654	235	63	of	of	ADP
eurjchem-2654	235	64	the	the	DET
eurjchem-2654	235	65	compounds	compound	NOUN
eurjchem-2654	235	66	.	.	PUNCT
eurjchem-2654	236	1	on	on	ADP
eurjchem-2654	236	2	account	account	NOUN
eurjchem-2654	236	3	of	of	ADP
eurjchem-2654	236	4	homo	homo	NOUN
eurjchem-2654	236	5	energy	energy	NOUN
eurjchem-2654	236	6	and	and	CCONJ
eurjchem-2654	236	7	lumo	lumo	NOUN
eurjchem-2654	236	8	energy	energy	NOUN
eurjchem-2654	236	9	,	,	PUNCT
eurjchem-2654	236	10	the	the	DET
eurjchem-2654	236	11	above	above	ADJ
eurjchem-2654	236	12	are	be	AUX
eurjchem-2654	236	13	calculated	calculate	VERB
eurjchem-2654	236	14	using	use	VERB
eurjchem-2654	236	15	the	the	DET
eurjchem-2654	236	16	below	below	ADJ
eurjchem-2654	236	17	equations	equation	NOUN
eurjchem-2654	236	18	.	.	PUNCT
eurjchem-2654	237	1	by	by	ADP
eurjchem-2654	237	2	koopmans	koopmans	PROPN
eurjchem-2654	237	3	’s	’s	PART
eurjchem-2654	237	4	theorem	theorem	NOUN
eurjchem-2654	237	5	for	for	ADP
eurjchem-2654	237	6	closed	closed	ADJ
eurjchem-2654	237	7	-	-	PUNCT
eurjchem-2654	237	8	shell	shell	NOUN
eurjchem-2654	237	9	molecules	molecule	NOUN
eurjchem-2654	237	10	,	,	PUNCT
eurjchem-2654	237	11	there	there	PRON
eurjchem-2654	237	12	are	be	VERB
eurjchem-2654	237	13	following	follow	VERB
eurjchem-2654	237	14	global	global	ADJ
eurjchem-2654	237	15	parameters	parameter	NOUN
eurjchem-2654	237	16	,	,	PUNCT
eurjchem-2654	237	17	which	which	PRON
eurjchem-2654	237	18	can	can	AUX
eurjchem-2654	237	19	be	be	AUX
eurjchem-2654	237	20	calculated	calculate	VERB
eurjchem-2654	237	21	as	as	ADP
eurjchem-2654	237	22	[	[	X
eurjchem-2654	237	23	42,43	42,43	NOUN
eurjchem-2654	237	24	]	]	X
eurjchem-2654	237	25	:	:	PUNCT
eurjchem-2654	237	26	global	global	ADJ
eurjchem-2654	237	27	hardness	hardness	NOUN
eurjchem-2654	237	28	(	(	PUNCT
eurjchem-2654	237	29	η	η	NOUN
eurjchem-2654	237	30	)	)	PUNCT
eurjchem-2654	237	31	2	2	NUM
eurjchem-2654	237	32	i	i	NOUN
eurjchem-2654	237	33	a−	a−	PROPN
eurjchem-2654	237	34	=	=	SYM
eurjchem-2654	237	35	(	(	PUNCT
eurjchem-2654	237	36	1	1	NUM
eurjchem-2654	237	37	)	)	PUNCT
eurjchem-2654	237	38	(	(	PUNCT
eurjchem-2654	237	39	)	)	PUNCT
eurjchem-2654	237	40	softness	softness	NOUN
eurjchem-2654	237	41	s	s	NOUN
eurjchem-2654	237	42	1	1	NUM
eurjchem-2654	237	43	2η	2η	NOUN
eurjchem-2654	237	44	=	=	SYM
eurjchem-2654	237	45	(	(	PUNCT
eurjchem-2654	237	46	2	2	NUM
eurjchem-2654	237	47	)	)	PUNCT
eurjchem-2654	237	48	(	(	PUNCT
eurjchem-2654	237	49	)	)	PUNCT
eurjchem-2654	237	50	electronegativity	electronegativity	NOUN
eurjchem-2654	237	51	χ	χ	ADP
eurjchem-2654	237	52	2	2	NUM
eurjchem-2654	237	53	i	i	NOUN
eurjchem-2654	237	54	a+	a+	PUNCT
eurjchem-2654	237	55	=	=	PUNCT
eurjchem-2654	237	56	(	(	PUNCT
eurjchem-2654	237	57	3	3	NUM
eurjchem-2654	237	58	)	)	PUNCT
eurjchem-2654	237	59	(	(	PUNCT
eurjchem-2654	237	60	)	)	PUNCT
eurjchem-2654	237	61	chemical	chemical	NOUN
eurjchem-2654	237	62	potent	potent	NOUN
eurjchem-2654	237	63	(	(	PUNCT
eurjchem-2654	237	64	)	)	PUNCT
eurjchem-2654	237	65	2	2	NUM
eurjchem-2654	237	66	ial	ial	PROPN
eurjchem-2654	237	67	μ	μ	NOUN
eurjchem-2654	237	68	i	i	NOUN
eurjchem-2654	237	69	a−	a−	PROPN
eurjchem-2654	237	70	+	+	PUNCT
eurjchem-2654	238	1	=	=	SYM
eurjchem-2654	238	2	(	(	PUNCT
eurjchem-2654	238	3	4	4	X
eurjchem-2654	238	4	)	)	PUNCT
eurjchem-2654	238	5	2μelectrophilicity	2μelectrophilicity	PROPN
eurjchem-2654	238	6	index	index	NOUN
eurjchem-2654	238	7	(	(	PUNCT
eurjchem-2654	238	8	ω	ω	NOUN
eurjchem-2654	238	9	)	)	PUNCT
eurjchem-2654	238	10	=	=	SYM
eurjchem-2654	238	11	2η	2η	PROPN
eurjchem-2654	238	12	(	(	PUNCT
eurjchem-2654	238	13	5	5	NUM
eurjchem-2654	238	14	)	)	PUNCT
eurjchem-2654	238	15	where	where	SCONJ
eurjchem-2654	238	16	a	a	PRON
eurjchem-2654	238	17	and	and	CCONJ
eurjchem-2654	238	18	the	the	PRON
eurjchem-2654	238	19	i	i	PRON
eurjchem-2654	238	20	are	be	AUX
eurjchem-2654	238	21	the	the	DET
eurjchem-2654	238	22	electron	electron	NOUN
eurjchem-2654	238	23	affinity	affinity	NOUN
eurjchem-2654	238	24	and	and	CCONJ
eurjchem-2654	238	25	ionization	ionization	NOUN
eurjchem-2654	238	26	potential	potential	NOUN
eurjchem-2654	238	27	of	of	ADP
eurjchem-2654	238	28	the	the	DET
eurjchem-2654	238	29	given	give	VERB
eurjchem-2654	238	30	molecules	molecule	NOUN
eurjchem-2654	238	31	.	.	PUNCT
eurjchem-2654	239	1	rao	rao	NOUN
eurjchem-2654	239	2	and	and	CCONJ
eurjchem-2654	239	3	yadava	yadava	PROPN
eurjchem-2654	239	4	/	/	SYM
eurjchem-2654	239	5	european	european	PROPN
eurjchem-2654	239	6	journal	journal	PROPN
eurjchem-2654	239	7	of	of	ADP
eurjchem-2654	239	8	chemistry	chemistry	NOUN
eurjchem-2654	239	9	16	16	NUM
eurjchem-2654	239	10	(	(	PUNCT
eurjchem-2654	239	11	2	2	NUM
eurjchem-2654	239	12	)	)	PUNCT
eurjchem-2654	239	13	(	(	PUNCT
eurjchem-2654	239	14	2025	2025	NUM
eurjchem-2654	239	15	)	)	PUNCT
eurjchem-2654	239	16	207	207	NUM
eurjchem-2654	239	17	-	-	SYM
eurjchem-2654	239	18	221	221	NUM
eurjchem-2654	239	19	217	217	NUM
eurjchem-2654	239	20	2025	2025	NUM
eurjchem-2654	239	21	–	–	PUNCT
eurjchem-2654	239	22	european	european	ADJ
eurjchem-2654	239	23	journal	journal	NOUN
eurjchem-2654	239	24	of	of	ADP
eurjchem-2654	239	25	chemistry	chemistry	NOUN
eurjchem-2654	239	26	–	–	PUNCT
eurjchem-2654	239	27	cc	cc	NOUN
eurjchem-2654	239	28	by	by	ADP
eurjchem-2654	239	29	nc	nc	PROPN
eurjchem-2654	239	30	–	–	PUNCT
eurjchem-2654	239	31	doi	doi	PROPN
eurjchem-2654	239	32	:	:	PUNCT
eurjchem-2654	239	33	10.5155	10.5155	NUM
eurjchem-2654	239	34	/	/	SYM
eurjchem-2654	239	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	239	36	-	-	PUNCT
eurjchem-2654	239	37	221.2654	221.2654	NUM
eurjchem-2654	239	38	table	table	NOUN
eurjchem-2654	239	39	8	8	NUM
eurjchem-2654	239	40	.	.	PUNCT
eurjchem-2654	240	1	the	the	DET
eurjchem-2654	240	2	calculated	calculate	VERB
eurjchem-2654	240	3	global	global	ADJ
eurjchem-2654	240	4	reactivity	reactivity	NOUN
eurjchem-2654	240	5	parameters	parameter	NOUN
eurjchem-2654	240	6	of	of	ADP
eurjchem-2654	240	7	the	the	DET
eurjchem-2654	240	8	molecules	molecule	NOUN
eurjchem-2654	240	9	.	.	PUNCT
eurjchem-2654	241	1	parameters	parameter	NOUN
eurjchem-2654	241	2	compound	compound	VERB
eurjchem-2654	241	3	1	1	NUM
eurjchem-2654	241	4	compound	compound	NOUN
eurjchem-2654	241	5	2	2	NUM
eurjchem-2654	241	6	compound	compound	NOUN
eurjchem-2654	241	7	3	3	NUM
eurjchem-2654	241	8	energy	energy	NOUN
eurjchem-2654	241	9	(	(	PUNCT
eurjchem-2654	241	10	homo	homo	NOUN
eurjchem-2654	241	11	)	)	PUNCT
eurjchem-2654	241	12	hartree	hartree	NOUN
eurjchem-2654	241	13	-0.21289	-0.21289	VERB
eurjchem-2654	241	14	-0.20730	-0.20730	ADV
eurjchem-2654	241	15	-0.21119	-0.21119	X
eurjchem-2654	242	1	energy	energy	NOUN
eurjchem-2654	242	2	(	(	PUNCT
eurjchem-2654	242	3	lumo	lumo	NOUN
eurjchem-2654	242	4	)	)	PUNCT
eurjchem-2654	242	5	hartree	hartree	ADJ
eurjchem-2654	242	6	-0.05799	-0.05799	PROPN
eurjchem-2654	242	7	-0.06231	-0.06231	PROPN
eurjchem-2654	242	8	-0.05566	-0.05566	PROPN
eurjchem-2654	243	1	∆e	∆e	PROPN
eurjchem-2654	243	2	hartree	hartree	VERB
eurjchem-2654	243	3	0.15490	0.15490	NUM
eurjchem-2654	243	4	0.14499	0.14499	NUM
eurjchem-2654	243	5	0.15553	0.15553	NUM
eurjchem-2654	243	6	global	global	ADJ
eurjchem-2654	243	7	hardness	hardness	NOUN
eurjchem-2654	243	8	(	(	PUNCT
eurjchem-2654	243	9	η	η	NOUN
eurjchem-2654	243	10	)	)	PUNCT
eurjchem-2654	243	11	hartree	hartree	VERB
eurjchem-2654	243	12	0.0774	0.0774	NUM
eurjchem-2654	243	13	0.0725	0.0725	NUM
eurjchem-2654	243	14	0.0778	0.0778	NUM
eurjchem-2654	243	15	softness	softness	NOUN
eurjchem-2654	243	16	(	(	PUNCT
eurjchem-2654	243	17	s	s	NOUN
eurjchem-2654	243	18	)	)	PUNCT
eurjchem-2654	243	19	hartree-1	hartree-1	PROPN
eurjchem-2654	244	1	6.4558	6.4558	NUM
eurjchem-2654	244	2	6.8961	6.8961	NUM
eurjchem-2654	244	3	6.4296	6.4296	NUM
eurjchem-2654	244	4	electronegativity	electronegativity	NOUN
eurjchem-2654	244	5	(	(	PUNCT
eurjchem-2654	244	6	χ	χ	X
eurjchem-2654	244	7	)	)	PUNCT
eurjchem-2654	244	8	hartree	hartree	NOUN
eurjchem-2654	244	9	0.1354	0.1354	NUM
eurjchem-2654	244	10	0.1348	0.1348	NUM
eurjchem-2654	244	11	0.1334	0.1334	NUM
eurjchem-2654	244	12	chemical	chemical	NOUN
eurjchem-2654	244	13	potential	potential	NOUN
eurjchem-2654	244	14	(	(	PUNCT
eurjchem-2654	244	15	µ	µ	NOUN
eurjchem-2654	244	16	)	)	PUNCT
eurjchem-2654	244	17	hartree	hartree	ADJ
eurjchem-2654	244	18	-0.1354	-0.1354	PROPN
eurjchem-2654	244	19	-0.1348	-0.1348	PROPN
eurjchem-2654	244	20	-0.1334	-0.1334	PROPN
eurjchem-2654	245	1	electrophilicity	electrophilicity	NOUN
eurjchem-2654	245	2	index	index	NOUN
eurjchem-2654	245	3	(	(	PUNCT
eurjchem-2654	245	4	ω	ω	NOUN
eurjchem-2654	245	5	)	)	PUNCT
eurjchem-2654	245	6	hartree	hartree	NOUN
eurjchem-2654	245	7	0.1184	0.1184	NUM
eurjchem-2654	245	8	0.1253	0.1253	NUM
eurjchem-2654	245	9	0.1145	0.1145	NUM
eurjchem-2654	245	10	electron	electron	NOUN
eurjchem-2654	245	11	affinity	affinity	NOUN
eurjchem-2654	245	12	(	(	PUNCT
eurjchem-2654	245	13	a	a	X
eurjchem-2654	245	14	)	)	PUNCT
eurjchem-2654	245	15	hartree	hartree	NOUN
eurjchem-2654	246	1	0.0580	0.0580	NUM
eurjchem-2654	246	2	0.0623	0.0623	NUM
eurjchem-2654	246	3	0.0557	0.0557	NUM
eurjchem-2654	246	4	ionization	ionization	NOUN
eurjchem-2654	246	5	potential	potential	NOUN
eurjchem-2654	246	6	(	(	PUNCT
eurjchem-2654	246	7	i	i	NOUN
eurjchem-2654	246	8	)	)	PUNCT
eurjchem-2654	246	9	hartree	hartree	VERB
eurjchem-2654	246	10	0.2129	0.2129	NUM
eurjchem-2654	246	11	0.2073	0.2073	NUM
eurjchem-2654	246	12	0.2112	0.2112	NUM
eurjchem-2654	246	13	table	table	NOUN
eurjchem-2654	246	14	9	9	NUM
eurjchem-2654	246	15	.	.	PUNCT
eurjchem-2654	247	1	various	various	ADJ
eurjchem-2654	247	2	energy	energy	NOUN
eurjchem-2654	247	3	terms	term	NOUN
eurjchem-2654	247	4	(	(	PUNCT
eurjchem-2654	247	5	kcal	kcal	NOUN
eurjchem-2654	247	6	/	/	SYM
eurjchem-2654	247	7	mol	mol	NOUN
eurjchem-2654	247	8	)	)	PUNCT
eurjchem-2654	247	9	as	as	SCONJ
eurjchem-2654	247	10	obtained	obtain	VERB
eurjchem-2654	247	11	through	through	ADP
eurjchem-2654	247	12	the	the	DET
eurjchem-2654	247	13	sp	sp	NOUN
eurjchem-2654	247	14	and	and	CCONJ
eurjchem-2654	247	15	xp	xp	ADV
eurjchem-2654	247	16	docking	docking	NOUN
eurjchem-2654	247	17	of	of	ADP
eurjchem-2654	247	18	molecules	molecule	NOUN
eurjchem-2654	247	19	within	within	ADP
eurjchem-2654	247	20	the	the	DET
eurjchem-2654	247	21	binding	bind	VERB
eurjchem-2654	247	22	site	site	NOUN
eurjchem-2654	247	23	of	of	ADP
eurjchem-2654	247	24	methyltransferase	methyltransferase	NOUN
eurjchem-2654	247	25	.	.	PUNCT
eurjchem-2654	248	1	rank	rank	PROPN
eurjchem-2654	248	2	(	(	PUNCT
eurjchem-2654	248	3	sp	sp	NOUN
eurjchem-2654	248	4	)	)	PUNCT
eurjchem-2654	248	5	compound	compound	NOUN
eurjchem-2654	248	6	gscore	gscore	ADJ
eurjchem-2654	248	7	hbond	hbond	PROPN
eurjchem-2654	248	8	vdw	vdw	PROPN
eurjchem-2654	248	9	coul	coul	PROPN
eurjchem-2654	248	10	emodel	emodel	PROPN
eurjchem-2654	248	11	cvdw	cvdw	PROPN
eurjchem-2654	248	12	1	1	NUM
eurjchem-2654	248	13	compound	compound	NOUN
eurjchem-2654	248	14	3	3	NUM
eurjchem-2654	248	15	-5.07	-5.07	NOUN
eurjchem-2654	248	16	-0.4	-0.4	NUM
eurjchem-2654	248	17	-37.6	-37.6	PROPN
eurjchem-2654	248	18	-6.0	-6.0	PROPN
eurjchem-2654	248	19	-55.0	-55.0	NOUN
eurjchem-2654	248	20	-43.6	-43.6	NUM
eurjchem-2654	248	21	2	2	NUM
eurjchem-2654	248	22	afatinib	afatinib	NOUN
eurjchem-2654	248	23	-4.64	-4.64	NUM
eurjchem-2654	248	24	-0.4	-0.4	NUM
eurjchem-2654	248	25	-38.6	-38.6	NUM
eurjchem-2654	248	26	-12.7	-12.7	X
eurjchem-2654	249	1	-69.1	-69.1	PUNCT
eurjchem-2654	250	1	-51.3	-51.3	PROPN
eurjchem-2654	250	2	3	3	NUM
eurjchem-2654	250	3	compound	compound	NOUN
eurjchem-2654	250	4	1	1	NUM
eurjchem-2654	250	5	-4.29	-4.29	NUM
eurjchem-2654	250	6	-0.4	-0.4	NUM
eurjchem-2654	250	7	-36.4	-36.4	PROPN
eurjchem-2654	251	1	-5.6	-5.6	ADJ
eurjchem-2654	252	1	-54.4	-54.4	NUM
eurjchem-2654	252	2	-41.9	-41.9	NUM
eurjchem-2654	252	3	4	4	NUM
eurjchem-2654	252	4	compound	compound	NOUN
eurjchem-2654	252	5	2	2	NUM
eurjchem-2654	252	6	-3.64	-3.64	NUM
eurjchem-2654	252	7	-0.1	-0.1	NOUN
eurjchem-2654	252	8	-42.3	-42.3	NOUN
eurjchem-2654	252	9	-5.1	-5.1	PUNCT
eurjchem-2654	252	10	-56.9	-56.9	PROPN
eurjchem-2654	252	11	-47.4	-47.4	PROPN
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eurjchem-2654	252	13	(	(	PUNCT
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eurjchem-2654	252	16	compound	compound	NOUN
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eurjchem-2654	252	18	hbond	hbond	PROPN
eurjchem-2654	252	19	vdw	vdw	PROPN
eurjchem-2654	252	20	coul	coul	PROPN
eurjchem-2654	252	21	emodel	emodel	PROPN
eurjchem-2654	252	22	cvdw	cvdw	PROPN
eurjchem-2654	253	1	1	1	NUM
eurjchem-2654	253	2	afatinib	afatinib	NOUN
eurjchem-2654	253	3	-6.36	-6.36	NUM
eurjchem-2654	253	4	-1.2	-1.2	NOUN
eurjchem-2654	253	5	-41.4	-41.4	PROPN
eurjchem-2654	253	6	-9.1	-9.1	PROPN
eurjchem-2654	253	7	-72.7	-72.7	NUM
eurjchem-2654	253	8	-50.6	-50.6	PUNCT
eurjchem-2654	253	9	2	2	NUM
eurjchem-2654	253	10	compound	compound	NOUN
eurjchem-2654	253	11	3	3	NUM
eurjchem-2654	253	12	-4.68	-4.68	NOUN
eurjchem-2654	253	13	-0.7	-0.7	PROPN
eurjchem-2654	253	14	-42.0	-42.0	NUM
eurjchem-2654	253	15	0.6	0.6	NUM
eurjchem-2654	253	16	-61.9	-61.9	VERB
eurjchem-2654	253	17	-41.3	-41.3	PROPN
eurjchem-2654	253	18	3	3	NUM
eurjchem-2654	253	19	compound	compound	NOUN
eurjchem-2654	253	20	1	1	NUM
eurjchem-2654	253	21	-4.61	-4.61	NOUN
eurjchem-2654	253	22	-0.7	-0.7	PROPN
eurjchem-2654	254	1	-41.4	-41.4	INTJ
eurjchem-2654	255	1	-4.5	-4.5	INTJ
eurjchem-2654	255	2	-61.6	-61.6	PUNCT
eurjchem-2654	255	3	-45.9	-45.9	PROPN
eurjchem-2654	255	4	4	4	NUM
eurjchem-2654	255	5	compound	compound	NOUN
eurjchem-2654	255	6	2	2	NUM
eurjchem-2654	255	7	-2.61	-2.61	NOUN
eurjchem-2654	255	8	-0.7	-0.7	PROPN
eurjchem-2654	255	9	-40.5	-40.5	NUM
eurjchem-2654	255	10	-1.0	-1.0	PROPN
eurjchem-2654	255	11	-57.9	-57.9	PROPN
eurjchem-2654	255	12	-41.5	-41.5	NUM
eurjchem-2654	255	13	all	all	PRON
eurjchem-2654	255	14	determined	determined	ADJ
eurjchem-2654	255	15	values	value	NOUN
eurjchem-2654	255	16	of	of	ADP
eurjchem-2654	255	17	homo	homo	NOUN
eurjchem-2654	255	18	energy	energy	NOUN
eurjchem-2654	255	19	,	,	PUNCT
eurjchem-2654	255	20	lumo	lumo	NOUN
eurjchem-2654	255	21	energy	energy	NOUN
eurjchem-2654	255	22	,	,	PUNCT
eurjchem-2654	255	23	energy	energy	NOUN
eurjchem-2654	255	24	gap	gap	NOUN
eurjchem-2654	255	25	,	,	PUNCT
eurjchem-2654	255	26	hardness	hardness	NOUN
eurjchem-2654	255	27	,	,	PUNCT
eurjchem-2654	255	28	softness	softness	NOUN
eurjchem-2654	255	29	,	,	PUNCT
eurjchem-2654	255	30	electronegativity	electronegativity	NOUN
eurjchem-2654	255	31	,	,	PUNCT
eurjchem-2654	255	32	chemical	chemical	NOUN
eurjchem-2654	255	33	potential	potential	NOUN
eurjchem-2654	255	34	,	,	PUNCT
eurjchem-2654	255	35	electrophilicity	electrophilicity	NOUN
eurjchem-2654	255	36	index	index	NOUN
eurjchem-2654	255	37	,	,	PUNCT
eurjchem-2654	255	38	electron	electron	NOUN
eurjchem-2654	255	39	affinity	affinity	NOUN
eurjchem-2654	255	40	,	,	PUNCT
eurjchem-2654	255	41	and	and	CCONJ
eurjchem-2654	255	42	ionization	ionization	NOUN
eurjchem-2654	255	43	potential	potential	NOUN
eurjchem-2654	255	44	are	be	AUX
eurjchem-2654	255	45	shown	show	VERB
eurjchem-2654	255	46	in	in	ADP
eurjchem-2654	255	47	table	table	NOUN
eurjchem-2654	255	48	8	8	NUM
eurjchem-2654	255	49	.	.	PUNCT
eurjchem-2654	256	1	compound	compound	NOUN
eurjchem-2654	256	2	3	3	NUM
eurjchem-2654	256	3	shows	show	VERB
eurjchem-2654	256	4	the	the	DET
eurjchem-2654	256	5	least	least	ADJ
eurjchem-2654	256	6	amount	amount	NOUN
eurjchem-2654	256	7	of	of	ADP
eurjchem-2654	256	8	homo	homo	NOUN
eurjchem-2654	256	9	-	-	PUNCT
eurjchem-2654	256	10	lumo	lumo	NOUN
eurjchem-2654	256	11	energy	energy	NOUN
eurjchem-2654	256	12	gap	gap	NOUN
eurjchem-2654	256	13	δegap	δegap	NOUN
eurjchem-2654	256	14	=	=	SYM
eurjchem-2654	256	15	0.02532	0.02532	NUM
eurjchem-2654	256	16	hartree	hartree	NOUN
eurjchem-2654	256	17	,	,	PUNCT
eurjchem-2654	256	18	indicating	indicate	VERB
eurjchem-2654	256	19	it	it	PRON
eurjchem-2654	256	20	is	be	AUX
eurjchem-2654	256	21	the	the	DET
eurjchem-2654	256	22	most	most	ADV
eurjchem-2654	256	23	delicate	delicate	ADJ
eurjchem-2654	256	24	molecule	molecule	NOUN
eurjchem-2654	256	25	.	.	PUNCT
eurjchem-2654	257	1	the	the	DET
eurjchem-2654	257	2	molecule	molecule	NOUN
eurjchem-2654	257	3	that	that	PRON
eurjchem-2654	257	4	has	have	VERB
eurjchem-2654	257	5	the	the	DET
eurjchem-2654	257	6	highest	high	ADJ
eurjchem-2654	257	7	homo	homo	NOUN
eurjchem-2654	257	8	energy	energy	NOUN
eurjchem-2654	257	9	is	be	AUX
eurjchem-2654	257	10	compound	compound	NOUN
eurjchem-2654	257	11	3	3	NUM
eurjchem-2654	257	12	(	(	PUNCT
eurjchem-2654	257	13	ehomo	ehomo	NOUN
eurjchem-2654	257	14	=	=	SYM
eurjchem-2654	257	15	0.21119hartree	0.21119hartree	NOUN
eurjchem-2654	257	16	)	)	PUNCT
eurjchem-2654	257	17	.	.	PUNCT
eurjchem-2654	258	1	it	it	PRON
eurjchem-2654	258	2	represents	represent	VERB
eurjchem-2654	258	3	that	that	SCONJ
eurjchem-2654	258	4	it	it	PRON
eurjchem-2654	258	5	can	can	AUX
eurjchem-2654	258	6	be	be	AUX
eurjchem-2654	258	7	the	the	DET
eurjchem-2654	258	8	best	good	ADJ
eurjchem-2654	258	9	electron	electron	NOUN
eurjchem-2654	258	10	acceptor	acceptor	NOUN
eurjchem-2654	258	11	.	.	PUNCT
eurjchem-2654	259	1	these	these	DET
eurjchem-2654	259	2	two	two	NUM
eurjchem-2654	259	3	properties	property	NOUN
eurjchem-2654	259	4	,	,	PUNCT
eurjchem-2654	259	5	potential	potential	ADJ
eurjchem-2654	259	6	ionization	ionization	NOUN
eurjchem-2654	259	7	(	(	PUNCT
eurjchem-2654	259	8	i	i	NOUN
eurjchem-2654	259	9	)	)	PUNCT
eurjchem-2654	259	10	and	and	CCONJ
eurjchem-2654	259	11	affinity	affinity	NOUN
eurjchem-2654	259	12	(	(	PUNCT
eurjchem-2654	259	13	a	a	X
eurjchem-2654	259	14	)	)	PUNCT
eurjchem-2654	259	15	,	,	PUNCT
eurjchem-2654	259	16	are	be	AUX
eurjchem-2654	259	17	so	so	ADV
eurjchem-2654	259	18	important	important	ADJ
eurjchem-2654	259	19	that	that	SCONJ
eurjchem-2654	259	20	they	they	PRON
eurjchem-2654	259	21	decide	decide	VERB
eurjchem-2654	259	22	to	to	PART
eurjchem-2654	259	23	calculate	calculate	VERB
eurjchem-2654	259	24	the	the	DET
eurjchem-2654	259	25	global	global	ADJ
eurjchem-2654	259	26	hardness	hardness	NOUN
eurjchem-2654	259	27	(	(	PUNCT
eurjchem-2654	259	28	η	η	NOUN
eurjchem-2654	259	29	)	)	PUNCT
eurjchem-2654	259	30	and	and	CCONJ
eurjchem-2654	259	31	electronegativity	electronegativity	NOUN
eurjchem-2654	259	32	(	(	PUNCT
eurjchem-2654	259	33	χ	χ	NOUN
eurjchem-2654	259	34	)	)	PUNCT
eurjchem-2654	259	35	.	.	PUNCT
eurjchem-2654	260	1	homo	homo	NOUN
eurjchem-2654	260	2	and	and	CCONJ
eurjchem-2654	260	3	lumo	lumo	NOUN
eurjchem-2654	260	4	are	be	AUX
eurjchem-2654	260	5	concerned	concern	VERB
eurjchem-2654	260	6	with	with	ADP
eurjchem-2654	260	7	an	an	DET
eurjchem-2654	260	8	electro	electro	ADJ
eurjchem-2654	260	9	-	-	PUNCT
eurjchem-2654	260	10	orbital	orbital	ADJ
eurjchem-2654	260	11	potential	potential	NOUN
eurjchem-2654	260	12	.	.	PUNCT
eurjchem-2654	261	1	compound	compound	NOUN
eurjchem-2654	261	2	2	2	NUM
eurjchem-2654	261	3	(	(	PUNCT
eurjchem-2654	261	4	i	i	NOUN
eurjchem-2654	261	5	=	=	SYM
eurjchem-2654	261	6	0.2073	0.2073	NUM
eurjchem-2654	261	7	hartree	hartree	NOUN
eurjchem-2654	261	8	)	)	PUNCT
eurjchem-2654	261	9	has	have	VERB
eurjchem-2654	261	10	the	the	DET
eurjchem-2654	261	11	least	least	ADJ
eurjchem-2654	261	12	potential	potential	ADJ
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eurjchem-2654	261	14	,	,	PUNCT
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eurjchem-2654	261	16	will	will	AUX
eurjchem-2654	261	17	make	make	VERB
eurjchem-2654	261	18	it	it	PRON
eurjchem-2654	261	19	a	a	DET
eurjchem-2654	261	20	better	well	ADJ
eurjchem-2654	261	21	electron	electron	NOUN
eurjchem-2654	261	22	donor	donor	NOUN
eurjchem-2654	261	23	.	.	PUNCT
eurjchem-2654	262	1	compound	compound	NOUN
eurjchem-2654	262	2	3	3	NUM
eurjchem-2654	262	3	has	have	VERB
eurjchem-2654	262	4	the	the	DET
eurjchem-2654	262	5	best	good	ADJ
eurjchem-2654	262	6	affinity	affinity	NOUN
eurjchem-2654	262	7	(	(	PUNCT
eurjchem-2654	262	8	a	a	DET
eurjchem-2654	262	9	=	=	X
eurjchem-2654	262	10	0.0557	0.0557	NUM
eurjchem-2654	262	11	hartree	hartree	NOUN
eurjchem-2654	262	12	)	)	PUNCT
eurjchem-2654	262	13	,	,	PUNCT
eurjchem-2654	262	14	as	as	ADP
eurjchem-2654	262	15	a	a	DET
eurjchem-2654	262	16	result	result	NOUN
eurjchem-2654	262	17	,	,	PUNCT
eurjchem-2654	262	18	it	it	PRON
eurjchem-2654	262	19	is	be	AUX
eurjchem-2654	262	20	the	the	DET
eurjchem-2654	262	21	best	good	ADJ
eurjchem-2654	262	22	electron	electron	NOUN
eurjchem-2654	262	23	acceptor	acceptor	NOUN
eurjchem-2654	262	24	.	.	PUNCT
eurjchem-2654	263	1	the	the	DET
eurjchem-2654	263	2	chemical	chemical	NOUN
eurjchem-2654	263	3	reactivity	reactivity	NOUN
eurjchem-2654	263	4	changes	change	NOUN
eurjchem-2654	263	5	with	with	ADP
eurjchem-2654	263	6	the	the	DET
eurjchem-2654	263	7	activity	activity	NOUN
eurjchem-2654	263	8	of	of	ADP
eurjchem-2654	263	9	the	the	DET
eurjchem-2654	263	10	molecule	molecule	NOUN
eurjchem-2654	263	11	.	.	PUNCT
eurjchem-2654	264	1	compound	compound	NOUN
eurjchem-2654	264	2	3	3	NUM
eurjchem-2654	264	3	has	have	VERB
eurjchem-2654	264	4	a	a	DET
eurjchem-2654	264	5	global	global	ADJ
eurjchem-2654	264	6	hardness	hardness	NOUN
eurjchem-2654	264	7	value	value	NOUN
eurjchem-2654	264	8	(	(	PUNCT
eurjchem-2654	264	9	η	η	PROPN
eurjchem-2654	264	10	=	=	PROPN
eurjchem-2654	264	11	0.0778	0.0778	NUM
eurjchem-2654	264	12	hartree	hartree	NOUN
eurjchem-2654	264	13	)	)	PUNCT
eurjchem-2654	264	14	that	that	PRON
eurjchem-2654	264	15	is	be	AUX
eurjchem-2654	264	16	less	less	ADJ
eurjchem-2654	264	17	in	in	ADP
eurjchem-2654	264	18	all	all	DET
eurjchem-2654	264	19	molecules	molecule	NOUN
eurjchem-2654	264	20	.	.	PUNCT
eurjchem-2654	265	1	thus	thus	ADV
eurjchem-2654	265	2	,	,	PUNCT
eurjchem-2654	265	3	compound	compound	NOUN
eurjchem-2654	265	4	3	3	NUM
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eurjchem-2654	265	9	activity	activity	NOUN
eurjchem-2654	265	10	in	in	ADP
eurjchem-2654	265	11	comparison	comparison	NOUN
eurjchem-2654	265	12	to	to	ADP
eurjchem-2654	265	13	other	other	ADJ
eurjchem-2654	265	14	compounds	compound	NOUN
eurjchem-2654	265	15	.	.	PUNCT
eurjchem-2654	266	1	compound	compound	NOUN
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eurjchem-2654	266	5	(	(	PUNCT
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eurjchem-2654	266	7	=	=	SYM
eurjchem-2654	266	8	0.1334	0.1334	NUM
eurjchem-2654	266	9	hartree	hartree	NOUN
eurjchem-2654	266	10	)	)	PUNCT
eurjchem-2654	266	11	is	be	AUX
eurjchem-2654	266	12	higher	high	ADJ
eurjchem-2654	266	13	than	than	ADP
eurjchem-2654	266	14	other	other	ADJ
eurjchem-2654	266	15	compounds	compound	NOUN
eurjchem-2654	266	16	that	that	PRON
eurjchem-2654	266	17	is	be	AUX
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eurjchem-2654	266	19	compound	compound	NOUN
eurjchem-2654	266	20	is	be	AUX
eurjchem-2654	266	21	the	the	DET
eurjchem-2654	266	22	best	good	ADJ
eurjchem-2654	266	23	electron	electron	NOUN
eurjchem-2654	266	24	acceptor	acceptor	NOUN
eurjchem-2654	266	25	.	.	PUNCT
eurjchem-2654	267	1	value	value	NOUN
eurjchem-2654	267	2	for	for	ADP
eurjchem-2654	267	3	ω	ω	PROPN
eurjchem-2654	267	4	for	for	ADP
eurjchem-2654	267	5	compound	compound	NOUN
eurjchem-2654	267	6	3	3	NUM
eurjchem-2654	267	7	(	(	PUNCT
eurjchem-2654	267	8	ω	ω	NOUN
eurjchem-2654	267	9	=	=	SYM
eurjchem-2654	267	10	0.1145	0.1145	NUM
eurjchem-2654	267	11	hartree	hartree	NOUN
eurjchem-2654	267	12	)	)	PUNCT
eurjchem-2654	267	13	shows	show	VERB
eurjchem-2654	267	14	that	that	SCONJ
eurjchem-2654	267	15	they	they	PRON
eurjchem-2654	267	16	are	be	AUX
eurjchem-2654	267	17	more	more	ADV
eurjchem-2654	267	18	powerful	powerful	ADJ
eurjchem-2654	267	19	in	in	ADP
eurjchem-2654	267	20	electrophiles	electrophile	NOUN
eurjchem-2654	267	21	compared	compare	VERB
eurjchem-2654	267	22	to	to	ADP
eurjchem-2654	267	23	others	other	NOUN
eurjchem-2654	267	24	.	.	PUNCT
eurjchem-2654	268	1	compound	compound	NOUN
eurjchem-2654	268	2	3	3	NUM
eurjchem-2654	268	3	has	have	VERB
eurjchem-2654	268	4	fewer	few	ADJ
eurjchem-2654	268	5	frontiers	frontier	NOUN
eurjchem-2654	268	6	orbital	orbital	ADJ
eurjchem-2654	268	7	gaps	gap	NOUN
eurjchem-2654	268	8	,	,	PUNCT
eurjchem-2654	268	9	hence	hence	ADV
eurjchem-2654	268	10	,	,	PUNCT
eurjchem-2654	268	11	it	it	PRON
eurjchem-2654	268	12	is	be	AUX
eurjchem-2654	268	13	more	more	ADV
eurjchem-2654	268	14	polarized	polarize	VERB
eurjchem-2654	268	15	and	and	CCONJ
eurjchem-2654	268	16	it	it	PRON
eurjchem-2654	268	17	is	be	AUX
eurjchem-2654	268	18	associated	associate	VERB
eurjchem-2654	268	19	with	with	ADP
eurjchem-2654	268	20	less	less	ADV
eurjchem-2654	268	21	kinetic	kinetic	ADJ
eurjchem-2654	268	22	stability	stability	NOUN
eurjchem-2654	268	23	and	and	CCONJ
eurjchem-2654	268	24	higher	high	ADJ
eurjchem-2654	268	25	chemical	chemical	NOUN
eurjchem-2654	268	26	reactivity	reactivity	NOUN
eurjchem-2654	268	27	and	and	CCONJ
eurjchem-2654	268	28	hence	hence	ADV
eurjchem-2654	268	29	can	can	AUX
eurjchem-2654	268	30	be	be	AUX
eurjchem-2654	268	31	said	say	VERB
eurjchem-2654	268	32	a	a	DET
eurjchem-2654	268	33	soft	soft	ADJ
eurjchem-2654	268	34	molecule	molecule	NOUN
eurjchem-2654	269	1	[	[	X
eurjchem-2654	269	2	34	34	NUM
eurjchem-2654	269	3	]	]	PUNCT
eurjchem-2654	269	4	.	.	PUNCT
eurjchem-2654	270	1	3.8	3.8	NUM
eurjchem-2654	270	2	.	.	PUNCT
eurjchem-2654	270	3	docking	docking	NOUN
eurjchem-2654	270	4	and	and	CCONJ
eurjchem-2654	270	5	binding	bind	VERB
eurjchem-2654	270	6	pose	pose	VERB
eurjchem-2654	270	7	analysis	analysis	NOUN
eurjchem-2654	270	8	the	the	DET
eurjchem-2654	270	9	sp	sp	ADP
eurjchem-2654	270	10	and	and	CCONJ
eurjchem-2654	270	11	xp	xp	ADV
eurjchem-2654	270	12	docking	docking	NOUN
eurjchem-2654	270	13	of	of	ADP
eurjchem-2654	270	14	compounds	compound	NOUN
eurjchem-2654	270	15	1	1	NUM
eurjchem-2654	270	16	,	,	PUNCT
eurjchem-2654	270	17	2	2	NUM
eurjchem-2654	270	18	,	,	PUNCT
eurjchem-2654	270	19	3	3	NUM
eurjchem-2654	270	20	,	,	PUNCT
eurjchem-2654	270	21	and	and	CCONJ
eurjchem-2654	270	22	afatinib	afatinib	NOUN
eurjchem-2654	270	23	was	be	AUX
eurjchem-2654	270	24	carried	carry	VERB
eurjchem-2654	270	25	out	out	ADP
eurjchem-2654	270	26	within	within	ADP
eurjchem-2654	270	27	the	the	DET
eurjchem-2654	270	28	binding	bind	VERB
eurjchem-2654	270	29	site	site	NOUN
eurjchem-2654	270	30	of	of	ADP
eurjchem-2654	270	31	the	the	DET
eurjchem-2654	270	32	mtase	mtase	NOUN
eurjchem-2654	270	33	enzyme	enzyme	NOUN
eurjchem-2654	270	34	(	(	PUNCT
eurjchem-2654	270	35	pdb	pdb	PROPN
eurjchem-2654	270	36	i	i	PROPN
eurjchem-2654	270	37	d	d	PROPN
eurjchem-2654	270	38	:	:	PUNCT
eurjchem-2654	270	39	5wxb	5wxb	NUM
eurjchem-2654	270	40	)	)	PUNCT
eurjchem-2654	270	41	of	of	ADP
eurjchem-2654	270	42	the	the	DET
eurjchem-2654	270	43	zika	zika	PROPN
eurjchem-2654	270	44	virus	virus	NOUN
eurjchem-2654	270	45	,	,	PUNCT
eurjchem-2654	270	46	and	and	CCONJ
eurjchem-2654	270	47	the	the	DET
eurjchem-2654	270	48	results	result	NOUN
eurjchem-2654	270	49	are	be	AUX
eurjchem-2654	270	50	presented	present	VERB
eurjchem-2654	270	51	in	in	ADP
eurjchem-2654	270	52	figures	figure	NOUN
eurjchem-2654	270	53	4a	4a	NOUN
eurjchem-2654	270	54	and	and	CCONJ
eurjchem-2654	270	55	b	b	NOUN
eurjchem-2654	270	56	,	,	PUNCT
eurjchem-2654	270	57	and	and	CCONJ
eurjchem-2654	270	58	table	table	NOUN
eurjchem-2654	270	59	9	9	NUM
eurjchem-2654	270	60	.	.	PUNCT
eurjchem-2654	270	61	from	from	ADP
eurjchem-2654	270	62	table	table	NOUN
eurjchem-2654	270	63	9	9	NUM
eurjchem-2654	270	64	,	,	PUNCT
eurjchem-2654	270	65	it	it	PRON
eurjchem-2654	270	66	is	be	AUX
eurjchem-2654	270	67	observed	observe	VERB
eurjchem-2654	270	68	that	that	SCONJ
eurjchem-2654	270	69	compound	compound	NOUN
eurjchem-2654	270	70	3	3	NUM
eurjchem-2654	270	71	exhibits	exhibit	VERB
eurjchem-2654	270	72	the	the	DET
eurjchem-2654	270	73	highest	high	ADJ
eurjchem-2654	270	74	docking	docking	NOUN
eurjchem-2654	270	75	score	score	NOUN
eurjchem-2654	270	76	(	(	PUNCT
eurjchem-2654	270	77	-5.07	-5.07	PROPN
eurjchem-2654	270	78	kcal	kcal	PROPN
eurjchem-2654	270	79	/	/	SYM
eurjchem-2654	270	80	mol	mol	PROPN
eurjchem-2654	270	81	)	)	PUNCT
eurjchem-2654	270	82	,	,	PUNCT
eurjchem-2654	270	83	followed	follow	VERB
eurjchem-2654	270	84	by	by	ADP
eurjchem-2654	270	85	afatinib	afatinib	NOUN
eurjchem-2654	270	86	(	(	PUNCT
eurjchem-2654	270	87	-4.64	-4.64	X
eurjchem-2654	270	88	kcal	kcal	PROPN
eurjchem-2654	270	89	/	/	SYM
eurjchem-2654	270	90	mol	mol	NOUN
eurjchem-2654	270	91	)	)	PUNCT
eurjchem-2654	270	92	.	.	PUNCT
eurjchem-2654	271	1	compounds	compound	VERB
eurjchem-2654	271	2	1	1	NUM
eurjchem-2654	271	3	and	and	CCONJ
eurjchem-2654	271	4	2	2	NUM
eurjchem-2654	271	5	rank	rank	NOUN
eurjchem-2654	271	6	third	third	NOUN
eurjchem-2654	271	7	and	and	CCONJ
eurjchem-2654	271	8	fourth	fourth	ADJ
eurjchem-2654	271	9	,	,	PUNCT
eurjchem-2654	271	10	respectively	respectively	ADV
eurjchem-2654	271	11	,	,	PUNCT
eurjchem-2654	271	12	in	in	ADP
eurjchem-2654	271	13	agreement	agreement	NOUN
eurjchem-2654	271	14	with	with	ADP
eurjchem-2654	271	15	their	their	PRON
eurjchem-2654	271	16	experimentally	experimentally	ADV
eurjchem-2654	271	17	observed	observe	VERB
eurjchem-2654	271	18	inhibitory	inhibitory	ADJ
eurjchem-2654	271	19	activities	activity	NOUN
eurjchem-2654	271	20	[	[	X
eurjchem-2654	271	21	24	24	NUM
eurjchem-2654	271	22	]	]	PUNCT
eurjchem-2654	271	23	.	.	PUNCT
eurjchem-2654	272	1	the	the	DET
eurjchem-2654	272	2	emodel	emodel	NOUN
eurjchem-2654	272	3	energies	energy	NOUN
eurjchem-2654	272	4	follow	follow	VERB
eurjchem-2654	272	5	the	the	DET
eurjchem-2654	272	6	same	same	ADJ
eurjchem-2654	272	7	trend	trend	NOUN
eurjchem-2654	272	8	,	,	PUNCT
eurjchem-2654	272	9	except	except	SCONJ
eurjchem-2654	272	10	for	for	ADP
eurjchem-2654	272	11	afatinib	afatinib	NOUN
eurjchem-2654	272	12	and	and	CCONJ
eurjchem-2654	272	13	compound	compound	NOUN
eurjchem-2654	272	14	3	3	NUM
eurjchem-2654	272	15	,	,	PUNCT
eurjchem-2654	272	16	which	which	PRON
eurjchem-2654	272	17	are	be	AUX
eurjchem-2654	272	18	reversed	reverse	VERB
eurjchem-2654	272	19	in	in	ADP
eurjchem-2654	272	20	ranking	ranking	NOUN
eurjchem-2654	272	21	.	.	PUNCT
eurjchem-2654	273	1	the	the	DET
eurjchem-2654	273	2	xp	xp	PROPN
eurjchem-2654	273	3	docking	docking	NOUN
eurjchem-2654	273	4	results	result	NOUN
eurjchem-2654	273	5	provide	provide	VERB
eurjchem-2654	273	6	a	a	DET
eurjchem-2654	273	7	clearer	clear	ADJ
eurjchem-2654	273	8	differentiation	differentiation	NOUN
eurjchem-2654	273	9	of	of	ADP
eurjchem-2654	273	10	molecular	molecular	ADJ
eurjchem-2654	273	11	affinities	affinity	NOUN
eurjchem-2654	273	12	.	.	PUNCT
eurjchem-2654	274	1	the	the	DET
eurjchem-2654	274	2	xp	xp	ADV
eurjchem-2654	274	3	docking	dock	VERB
eurjchem-2654	274	4	score	score	NOUN
eurjchem-2654	274	5	of	of	ADP
eurjchem-2654	274	6	afatinib	afatinib	NOUN
eurjchem-2654	274	7	(	(	PUNCT
eurjchem-2654	274	8	-6.36	-6.36	NUM
eurjchem-2654	274	9	kcal	kcal	NOUN
eurjchem-2654	274	10	/	/	SYM
eurjchem-2654	274	11	mol	mol	NOUN
eurjchem-2654	274	12	)	)	PUNCT
eurjchem-2654	274	13	is	be	AUX
eurjchem-2654	274	14	better	well	ADJ
eurjchem-2654	274	15	than	than	ADP
eurjchem-2654	274	16	that	that	PRON
eurjchem-2654	274	17	of	of	ADP
eurjchem-2654	274	18	compound	compound	NOUN
eurjchem-2654	274	19	3	3	NUM
eurjchem-2654	274	20	(	(	PUNCT
eurjchem-2654	274	21	-4.68	-4.68	PROPN
eurjchem-2654	274	22	kcal	kcal	PROPN
eurjchem-2654	274	23	/	/	SYM
eurjchem-2654	274	24	mol	mol	NOUN
eurjchem-2654	274	25	)	)	PUNCT
eurjchem-2654	274	26	,	,	PUNCT
eurjchem-2654	274	27	followed	follow	VERB
eurjchem-2654	274	28	by	by	ADP
eurjchem-2654	274	29	compounds	compound	NOUN
eurjchem-2654	274	30	1	1	NUM
eurjchem-2654	274	31	and	and	CCONJ
eurjchem-2654	274	32	2	2	NUM
eurjchem-2654	274	33	(	(	PUNCT
eurjchem-2654	274	34	table	table	NOUN
eurjchem-2654	274	35	9	9	NUM
eurjchem-2654	274	36	)	)	PUNCT
eurjchem-2654	274	37	.	.	PUNCT
eurjchem-2654	275	1	the	the	DET
eurjchem-2654	275	2	emodel	emodel	NOUN
eurjchem-2654	275	3	energies	energy	NOUN
eurjchem-2654	275	4	also	also	ADV
eurjchem-2654	275	5	follow	follow	VERB
eurjchem-2654	275	6	the	the	DET
eurjchem-2654	275	7	same	same	ADJ
eurjchem-2654	275	8	order	order	NOUN
eurjchem-2654	275	9	.	.	PUNCT
eurjchem-2654	276	1	furthermore	furthermore	ADV
eurjchem-2654	276	2	,	,	PUNCT
eurjchem-2654	276	3	it	it	PRON
eurjchem-2654	276	4	is	be	AUX
eurjchem-2654	276	5	concluded	conclude	VERB
eurjchem-2654	276	6	that	that	SCONJ
eurjchem-2654	276	7	the	the	DET
eurjchem-2654	276	8	van	van	PROPN
eurjchem-2654	276	9	der	der	NOUN
eurjchem-2654	276	10	waals	waal	NOUN
eurjchem-2654	276	11	energy	energy	NOUN
eurjchem-2654	276	12	component	component	NOUN
eurjchem-2654	276	13	plays	play	VERB
eurjchem-2654	276	14	a	a	DET
eurjchem-2654	276	15	major	major	ADJ
eurjchem-2654	276	16	role	role	NOUN
eurjchem-2654	276	17	in	in	ADP
eurjchem-2654	276	18	the	the	DET
eurjchem-2654	276	19	interaction	interaction	NOUN
eurjchem-2654	276	20	of	of	ADP
eurjchem-2654	276	21	these	these	DET
eurjchem-2654	276	22	molecules	molecule	NOUN
eurjchem-2654	276	23	within	within	ADP
eurjchem-2654	276	24	the	the	DET
eurjchem-2654	276	25	binding	bind	VERB
eurjchem-2654	276	26	site	site	NOUN
eurjchem-2654	276	27	of	of	ADP
eurjchem-2654	276	28	the	the	DET
eurjchem-2654	276	29	mtase	mtase	ADJ
eurjchem-2654	276	30	enzyme	enzyme	NOUN
eurjchem-2654	276	31	of	of	ADP
eurjchem-2654	276	32	the	the	DET
eurjchem-2654	276	33	zika	zika	PROPN
eurjchem-2654	276	34	virus	virus	NOUN
eurjchem-2654	276	35	.	.	PUNCT
eurjchem-2654	277	1	figures	figure	NOUN
eurjchem-2654	277	2	4a	4a	NOUN
eurjchem-2654	277	3	and	and	CCONJ
eurjchem-2654	277	4	4b	4b	PROPN
eurjchem-2654	277	5	illustrate	illustrate	VERB
eurjchem-2654	277	6	the	the	DET
eurjchem-2654	277	7	hydrogen	hydrogen	NOUN
eurjchem-2654	277	8	bonding	bonding	NOUN
eurjchem-2654	277	9	and	and	CCONJ
eurjchem-2654	277	10	other	other	ADJ
eurjchem-2654	277	11	noncovalent	noncovalent	NOUN
eurjchem-2654	277	12	interactions	interaction	NOUN
eurjchem-2654	277	13	obtained	obtain	VERB
eurjchem-2654	277	14	through	through	ADP
eurjchem-2654	277	15	sp	sp	ADP
eurjchem-2654	277	16	and	and	CCONJ
eurjchem-2654	277	17	xp	xp	ADV
eurjchem-2654	277	18	docking	docking	NOUN
eurjchem-2654	277	19	,	,	PUNCT
eurjchem-2654	277	20	respectively	respectively	ADV
eurjchem-2654	277	21	.	.	PUNCT
eurjchem-2654	278	1	compound	compound	NOUN
eurjchem-2654	278	2	3	3	NUM
eurjchem-2654	278	3	forms	form	VERB
eurjchem-2654	278	4	hydrogen	hydrogen	NOUN
eurjchem-2654	278	5	bonds	bond	NOUN
eurjchem-2654	278	6	with	with	ADP
eurjchem-2654	278	7	residues	residue	NOUN
eurjchem-2654	278	8	gly148	gly148	NOUN
eurjchem-2654	278	9	,	,	PUNCT
eurjchem-2654	278	10	lys105	lys105	PROPN
eurjchem-2654	278	11	,	,	PUNCT
eurjchem-2654	278	12	and	and	CCONJ
eurjchem-2654	278	13	thr104	thr104	PROPN
eurjchem-2654	278	14	,	,	PUNCT
eurjchem-2654	278	15	while	while	SCONJ
eurjchem-2654	278	16	afatinib	afatinib	NOUN
eurjchem-2654	278	17	interacts	interact	VERB
eurjchem-2654	278	18	by	by	ADP
eurjchem-2654	278	19	hydrogen	hydrogen	NOUN
eurjchem-2654	278	20	bonding	bonding	NOUN
eurjchem-2654	278	21	with	with	ADP
eurjchem-2654	278	22	glu149	glu149	NOUN
eurjchem-2654	278	23	and	and	CCONJ
eurjchem-2654	278	24	glu111	glu111	NOUN
eurjchem-2654	278	25	.	.	PUNCT
eurjchem-2654	279	1	hydrophobic	hydrophobic	NOUN
eurjchem-2654	279	2	interactions	interaction	NOUN
eurjchem-2654	279	3	are	be	AUX
eurjchem-2654	279	4	observed	observe	VERB
eurjchem-2654	279	5	with	with	ADP
eurjchem-2654	279	6	cys82	cys82	NOUN
eurjchem-2654	279	7	,	,	PUNCT
eurjchem-2654	279	8	tyr103	tyr103	NOUN
eurjchem-2654	279	9	,	,	PUNCT
eurjchem-2654	279	10	val130	val130	NOUN
eurjchem-2654	279	11	,	,	PUNCT
eurjchem-2654	279	12	val132	val132	PROPN
eurjchem-2654	279	13	,	,	PUNCT
eurjchem-2654	279	14	phe133	phe133	PROPN
eurjchem-2654	279	15	,	,	PUNCT
eurjchem-2654	279	16	and	and	CCONJ
eurjchem-2654	279	17	ile147	ile147	PROPN
eurjchem-2654	279	18	,	,	PUNCT
eurjchem-2654	279	19	among	among	ADP
eurjchem-2654	279	20	others	other	NOUN
eurjchem-2654	279	21	.	.	PUNCT
eurjchem-2654	280	1	ser150	ser150	PROPN
eurjchem-2654	280	2	,	,	PUNCT
eurjchem-2654	280	3	thr104	thr104	PROPN
eurjchem-2654	280	4	,	,	PUNCT
eurjchem-2654	280	5	and	and	CCONJ
eurjchem-2654	280	6	his110	his110	PROPN
eurjchem-2654	280	7	contribute	contribute	VERB
eurjchem-2654	280	8	to	to	ADP
eurjchem-2654	280	9	polar	polar	ADJ
eurjchem-2654	280	10	interactions	interaction	NOUN
eurjchem-2654	280	11	,	,	PUNCT
eurjchem-2654	280	12	while	while	SCONJ
eurjchem-2654	280	13	lys182	lys182	PROPN
eurjchem-2654	280	14	,	,	PUNCT
eurjchem-2654	280	15	arg84	arg84	PROPN
eurjchem-2654	280	16	,	,	PUNCT
eurjchem-2654	280	17	arg163	arg163	PROPN
eurjchem-2654	280	18	,	,	PUNCT
eurjchem-2654	280	19	and	and	CCONJ
eurjchem-2654	280	20	arg160	arg160	PROPN
eurjchem-2654	280	21	exhibit	exhibit	VERB
eurjchem-2654	280	22	positively	positively	ADV
eurjchem-2654	280	23	charged	charge	VERB
eurjchem-2654	280	24	interactions	interaction	NOUN
eurjchem-2654	280	25	,	,	PUNCT
eurjchem-2654	280	26	and	and	CCONJ
eurjchem-2654	280	27	glu149	glu149	NOUN
eurjchem-2654	280	28	,	,	PUNCT
eurjchem-2654	280	29	asp146	asp146	NOUN
eurjchem-2654	280	30	,	,	PUNCT
eurjchem-2654	280	31	glu111	glu111	PROPN
eurjchem-2654	280	32	,	,	PUNCT
eurjchem-2654	280	33	and	and	CCONJ
eurjchem-2654	280	34	asp131	asp131	PROPN
eurjchem-2654	280	35	display	display	VERB
eurjchem-2654	280	36	negatively	negatively	ADV
eurjchem-2654	280	37	charged	charge	VERB
eurjchem-2654	280	38	interactions	interaction	NOUN
eurjchem-2654	280	39	.	.	PUNCT
eurjchem-2654	281	1	in	in	ADP
eurjchem-2654	281	2	figure	figure	NOUN
eurjchem-2654	281	3	4b	4b	PROPN
eurjchem-2654	281	4	,	,	PUNCT
eurjchem-2654	281	5	it	it	PRON
eurjchem-2654	281	6	can	can	AUX
eurjchem-2654	281	7	be	be	AUX
eurjchem-2654	281	8	observed	observe	VERB
eurjchem-2654	281	9	that	that	SCONJ
eurjchem-2654	281	10	afatinib	afatinib	NOUN
eurjchem-2654	281	11	forms	form	VERB
eurjchem-2654	281	12	hydrogen	hydrogen	NOUN
eurjchem-2654	281	13	bonds	bond	NOUN
eurjchem-2654	281	14	with	with	ADP
eurjchem-2654	281	15	glu111	glu111	PROPN
eurjchem-2654	281	16	,	,	PUNCT
eurjchem-2654	281	17	lys105	lys105	PROPN
eurjchem-2654	281	18	,	,	PUNCT
eurjchem-2654	281	19	arg163	arg163	PROPN
eurjchem-2654	281	20	,	,	PUNCT
eurjchem-2654	281	21	and	and	CCONJ
eurjchem-2654	281	22	gly148	gly148	NOUN
eurjchem-2654	281	23	,	,	PUNCT
eurjchem-2654	281	24	while	while	SCONJ
eurjchem-2654	281	25	compound	compound	NOUN
eurjchem-2654	281	26	l3	l3	PROPN
eurjchem-2654	281	27	interacts	interact	VERB
eurjchem-2654	281	28	with	with	ADP
eurjchem-2654	281	29	gly81	gly81	ADJ
eurjchem-2654	281	30	and	and	CCONJ
eurjchem-2654	281	31	gly148	gly148	NOUN
eurjchem-2654	281	32	.	.	PUNCT
eurjchem-2654	282	1	hydrophobic	hydrophobic	NOUN
eurjchem-2654	282	2	interactions	interaction	NOUN
eurjchem-2654	282	3	are	be	AUX
eurjchem-2654	282	4	contributed	contribute	VERB
eurjchem-2654	282	5	by	by	ADP
eurjchem-2654	282	6	trp87	trp87	PROPN
eurjchem-2654	282	7	,	,	PUNCT
eurjchem-2654	282	8	cys82	cys82	PROPN
eurjchem-2654	282	9	,	,	PUNCT
eurjchem-2654	282	10	val130	val130	NOUN
eurjchem-2654	282	11	,	,	PUNCT
eurjchem-2654	282	12	val132	val132	PROPN
eurjchem-2654	282	13	,	,	PUNCT
eurjchem-2654	282	14	phe133	phe133	PROPN
eurjchem-2654	282	15	,	,	PUNCT
eurjchem-2654	282	16	tyr103	tyr103	NOUN
eurjchem-2654	282	17	,	,	PUNCT
eurjchem-2654	282	18	and	and	CCONJ
eurjchem-2654	282	19	ile147	ile147	PROPN
eurjchem-2654	282	20	.	.	PUNCT
eurjchem-2654	283	1	polar	polar	ADJ
eurjchem-2654	283	2	interactions	interaction	NOUN
eurjchem-2654	283	3	arise	arise	VERB
eurjchem-2654	283	4	due	due	ADP
eurjchem-2654	283	5	to	to	ADP
eurjchem-2654	283	6	ser88	ser88	NOUN
eurjchem-2654	283	7	,	,	PUNCT
eurjchem-2654	283	8	ser56	ser56	PROPN
eurjchem-2654	283	9	,	,	PUNCT
eurjchem-2654	283	10	thr104	thr104	PROPN
eurjchem-2654	283	11	,	,	PUNCT
eurjchem-2654	283	12	and	and	CCONJ
eurjchem-2654	283	13	his110	his110	PROPN
eurjchem-2654	283	14	,	,	PUNCT
eurjchem-2654	283	15	while	while	SCONJ
eurjchem-2654	283	16	positively	positively	ADV
eurjchem-2654	283	17	charged	charge	VERB
eurjchem-2654	283	18	interactions	interaction	NOUN
eurjchem-2654	283	19	are	be	AUX
eurjchem-2654	283	20	exhibited	exhibit	VERB
eurjchem-2654	283	21	by	by	ADP
eurjchem-2654	283	22	lys182	lys182	PROPN
eurjchem-2654	283	23	,	,	PUNCT
eurjchem-2654	283	24	arg84	arg84	PROPN
eurjchem-2654	283	25	,	,	PUNCT
eurjchem-2654	283	26	arg183	arg183	PROPN
eurjchem-2654	283	27	,	,	PUNCT
eurjchem-2654	283	28	and	and	CCONJ
eurjchem-2654	283	29	lys105	lys105	PROPN
eurjchem-2654	283	30	,	,	PUNCT
eurjchem-2654	283	31	and	and	CCONJ
eurjchem-2654	283	32	negatively	negatively	ADV
eurjchem-2654	283	33	charged	charge	VERB
eurjchem-2654	283	34	interactions	interaction	NOUN
eurjchem-2654	283	35	are	be	AUX
eurjchem-2654	283	36	observed	observe	VERB
eurjchem-2654	283	37	with	with	ADP
eurjchem-2654	283	38	glu149	glu149	NOUN
eurjchem-2654	283	39	,	,	PUNCT
eurjchem-2654	283	40	asp146	asp146	NOUN
eurjchem-2654	283	41	,	,	PUNCT
eurjchem-2654	283	42	glu111	glu111	PROPN
eurjchem-2654	283	43	,	,	PUNCT
eurjchem-2654	283	44	asp131	asp131	PROPN
eurjchem-2654	283	45	,	,	PUNCT
eurjchem-2654	283	46	and	and	CCONJ
eurjchem-2654	283	47	asp79	asp79	PROPN
eurjchem-2654	283	48	.	.	PUNCT
eurjchem-2654	284	1	based	base	VERB
eurjchem-2654	284	2	on	on	ADP
eurjchem-2654	284	3	docking	docking	NOUN
eurjchem-2654	284	4	scores	score	NOUN
eurjchem-2654	284	5	,	,	PUNCT
eurjchem-2654	284	6	hydrogen	hydrogen	NOUN
eurjchem-2654	284	7	bonding	bonding	NOUN
eurjchem-2654	284	8	,	,	PUNCT
eurjchem-2654	284	9	and	and	CCONJ
eurjchem-2654	284	10	other	other	ADJ
eurjchem-2654	284	11	noncovalent	noncovalent	NOUN
eurjchem-2654	284	12	interactions	interaction	NOUN
eurjchem-2654	284	13	,	,	PUNCT
eurjchem-2654	284	14	afatinib	afatinib	NOUN
eurjchem-2654	284	15	and	and	CCONJ
eurjchem-2654	284	16	compound	compound	NOUN
eurjchem-2654	284	17	3	3	NUM
eurjchem-2654	284	18	demonstrate	demonstrate	VERB
eurjchem-2654	284	19	stronger	strong	ADJ
eurjchem-2654	284	20	interactions	interaction	NOUN
eurjchem-2654	284	21	compared	compare	VERB
eurjchem-2654	284	22	to	to	ADP
eurjchem-2654	284	23	compounds	compound	NOUN
eurjchem-2654	284	24	1	1	NUM
eurjchem-2654	284	25	and	and	CCONJ
eurjchem-2654	284	26	2	2	NUM
eurjchem-2654	284	27	.	.	NOUN
eurjchem-2654	284	28	3.9	3.9	NUM
eurjchem-2654	284	29	.	.	PUNCT
eurjchem-2654	285	1	explicit	explicit	ADJ
eurjchem-2654	285	2	solvent	solvent	ADJ
eurjchem-2654	285	3	molecular	molecular	ADJ
eurjchem-2654	285	4	dynamics	dynamic	NOUN
eurjchem-2654	285	5	simulation	simulation	NOUN
eurjchem-2654	285	6	analysis	analysis	NOUN
eurjchem-2654	285	7	molecular	molecular	ADJ
eurjchem-2654	285	8	dynamics	dynamic	NOUN
eurjchem-2654	285	9	(	(	PUNCT
eurjchem-2654	285	10	md	md	PROPN
eurjchem-2654	285	11	)	)	PUNCT
eurjchem-2654	285	12	simulations	simulation	NOUN
eurjchem-2654	285	13	were	be	AUX
eurjchem-2654	285	14	performed	perform	VERB
eurjchem-2654	285	15	on	on	ADP
eurjchem-2654	285	16	the	the	DET
eurjchem-2654	285	17	best	well	ADV
eurjchem-2654	285	18	-	-	PUNCT
eurjchem-2654	285	19	docked	dock	VERB
eurjchem-2654	285	20	poses	pose	NOUN
eurjchem-2654	285	21	of	of	ADP
eurjchem-2654	285	22	the	the	DET
eurjchem-2654	285	23	afatinib	afatinib	NOUN
eurjchem-2654	285	24	-	-	PUNCT
eurjchem-2654	285	25	mtase	mtase	NOUN
eurjchem-2654	285	26	and	and	CCONJ
eurjchem-2654	285	27	compound	compound	VERB
eurjchem-2654	285	28	3@mtase	3@mtase	NUM
eurjchem-2654	285	29	complexes	complex	NOUN
eurjchem-2654	285	30	using	use	VERB
eurjchem-2654	285	31	the	the	DET
eurjchem-2654	285	32	spc	spc	PROPN
eurjchem-2654	285	33	/	/	SYM
eurjchem-2654	285	34	e	e	PROPN
eurjchem-2654	285	35	water	water	NOUN
eurjchem-2654	285	36	model	model	NOUN
eurjchem-2654	285	37	,	,	PUNCT
eurjchem-2654	285	38	salts	salt	NOUN
eurjchem-2654	285	39	;	;	PUNCT
eurjchem-2654	285	40	and	and	CCONJ
eurjchem-2654	285	41	sodium	sodium	NOUN
eurjchem-2654	285	42	ions	ion	NOUN
eurjchem-2654	285	43	within	within	ADP
eurjchem-2654	285	44	the	the	DET
eurjchem-2654	285	45	improved	improved	ADJ
eurjchem-2654	285	46	opls4	opls4	NOUN
eurjchem-2654	285	47	force	force	NOUN
eurjchem-2654	285	48	field	field	NOUN
eurjchem-2654	285	49	environment	environment	NOUN
eurjchem-2654	286	1	[	[	X
eurjchem-2654	286	2	44	44	NUM
eurjchem-2654	286	3	]	]	PUNCT
eurjchem-2654	286	4	.	.	PUNCT
eurjchem-2654	287	1	following	follow	VERB
eurjchem-2654	287	2	md	md	PROPN
eurjchem-2654	287	3	simulations	simulation	NOUN
eurjchem-2654	287	4	,	,	PUNCT
eurjchem-2654	287	5	various	various	ADJ
eurjchem-2654	287	6	thermodynamic	thermodynamic	ADJ
eurjchem-2654	287	7	parameters	parameter	NOUN
eurjchem-2654	287	8	were	be	AUX
eurjchem-2654	287	9	evaluated	evaluate	VERB
eurjchem-2654	287	10	,	,	PUNCT
eurjchem-2654	287	11	including	include	VERB
eurjchem-2654	287	12	the	the	DET
eurjchem-2654	287	13	root	root	NOUN
eurjchem-2654	287	14	mean	mean	NOUN
eurjchem-2654	287	15	square	square	ADJ
eurjchem-2654	287	16	deviations	deviation	NOUN
eurjchem-2654	287	17	(	(	PUNCT
eurjchem-2654	287	18	rmsd	rmsd	NOUN
eurjchem-2654	287	19	)	)	PUNCT
eurjchem-2654	287	20	of	of	ADP
eurjchem-2654	287	21	heavy	heavy	ADJ
eurjchem-2654	287	22	atoms	atom	NOUN
eurjchem-2654	287	23	and	and	CCONJ
eurjchem-2654	287	24	the	the	DET
eurjchem-2654	287	25	root	root	NOUN
eurjchem-2654	287	26	mean	mean	VERB
eurjchem-2654	287	27	square	square	ADJ
eurjchem-2654	287	28	fluctuations	fluctuation	NOUN
eurjchem-2654	287	29	(	(	PUNCT
eurjchem-2654	287	30	rmsfs	rmsfs	ADJ
eurjchem-2654	287	31	)	)	PUNCT
eurjchem-2654	287	32	of	of	ADP
eurjchem-2654	287	33	the	the	DET
eurjchem-2654	287	34	residues	residue	NOUN
eurjchem-2654	287	35	.	.	PUNCT
eurjchem-2654	288	1	additionally	additionally	ADV
eurjchem-2654	288	2	,	,	PUNCT
eurjchem-2654	288	3	noncovalent	noncovalent	ADJ
eurjchem-2654	288	4	interactions	interaction	NOUN
eurjchem-2654	288	5	during	during	ADP
eurjchem-2654	288	6	the	the	DET
eurjchem-2654	288	7	simulations	simulation	NOUN
eurjchem-2654	288	8	were	be	AUX
eurjchem-2654	288	9	analyzed	analyze	VERB
eurjchem-2654	288	10	.	.	PUNCT
eurjchem-2654	289	1	the	the	DET
eurjchem-2654	289	2	rmsd	rmsd	ADJ
eurjchem-2654	289	3	plots	plot	NOUN
eurjchem-2654	289	4	of	of	ADP
eurjchem-2654	289	5	protein	protein	NOUN
eurjchem-2654	289	6	c	c	NOUN
eurjchem-2654	289	7	-	-	PUNCT
eurjchem-2654	289	8	α	α	NOUN
eurjchem-2654	289	9	atoms	atom	NOUN
eurjchem-2654	289	10	and	and	CCONJ
eurjchem-2654	289	11	ligand	ligand	NOUN
eurjchem-2654	289	12	atoms	atom	NOUN
eurjchem-2654	289	13	for	for	ADP
eurjchem-2654	289	14	afatinib	afatinib	NOUN
eurjchem-2654	289	15	and	and	CCONJ
eurjchem-2654	289	16	molecule	molecule	NOUN
eurjchem-2654	289	17	3	3	NUM
eurjchem-2654	289	18	over	over	ADP
eurjchem-2654	289	19	a	a	DET
eurjchem-2654	289	20	simulation	simulation	NOUN
eurjchem-2654	289	21	period	period	NOUN
eurjchem-2654	289	22	of	of	ADP
eurjchem-2654	289	23	200	200	NUM
eurjchem-2654	289	24	ns	ns	NUM
eurjchem-2654	289	25	are	be	AUX
eurjchem-2654	289	26	shown	show	VERB
eurjchem-2654	289	27	in	in	ADP
eurjchem-2654	289	28	figures	figure	NOUN
eurjchem-2654	289	29	5a	5a	NUM
eurjchem-2654	289	30	and	and	CCONJ
eurjchem-2654	289	31	5b	5b	NUM
eurjchem-2654	289	32	,	,	PUNCT
eurjchem-2654	289	33	respectively	respectively	ADV
eurjchem-2654	289	34	.	.	PUNCT
eurjchem-2654	290	1	as	as	SCONJ
eurjchem-2654	290	2	seen	see	VERB
eurjchem-2654	290	3	in	in	ADP
eurjchem-2654	290	4	figure	figure	NOUN
eurjchem-2654	290	5	5a	5a	NUM
eurjchem-2654	290	6	,	,	PUNCT
eurjchem-2654	290	7	the	the	DET
eurjchem-2654	290	8	protein	protein	NOUN
eurjchem-2654	290	9	rmsd	rmsd	NOUN
eurjchem-2654	290	10	stabilizes	stabilize	VERB
eurjchem-2654	290	11	at	at	ADP
eurjchem-2654	290	12	an	an	DET
eurjchem-2654	290	13	average	average	ADJ
eurjchem-2654	290	14	value	value	NOUN
eurjchem-2654	290	15	of	of	ADP
eurjchem-2654	290	16	2.1	2.1	NUM
eurjchem-2654	290	17	aå	aå	ADV
eurjchem-2654	290	18	within	within	ADP
eurjchem-2654	290	19	the	the	DET
eurjchem-2654	290	20	first	first	ADJ
eurjchem-2654	290	21	20	20	NUM
eurjchem-2654	290	22	ns	ns	ADJ
eurjchem-2654	290	23	,	,	PUNCT
eurjchem-2654	290	24	remaining	remain	VERB
eurjchem-2654	290	25	constant	constant	ADJ
eurjchem-2654	290	26	with	with	ADP
eurjchem-2654	290	27	minor	minor	ADJ
eurjchem-2654	290	28	fluctuations	fluctuation	NOUN
eurjchem-2654	290	29	for	for	ADP
eurjchem-2654	290	30	the	the	DET
eurjchem-2654	290	31	rest	rest	NOUN
eurjchem-2654	290	32	of	of	ADP
eurjchem-2654	290	33	the	the	DET
eurjchem-2654	290	34	simulation	simulation	NOUN
eurjchem-2654	290	35	.	.	PUNCT
eurjchem-2654	291	1	the	the	DET
eurjchem-2654	291	2	rmsd	rmsd	NOUN
eurjchem-2654	291	3	of	of	ADP
eurjchem-2654	291	4	afatinib	afatinib	NOUN
eurjchem-2654	291	5	fluctuates	fluctuate	VERB
eurjchem-2654	291	6	up	up	ADP
eurjchem-2654	291	7	to	to	PART
eurjchem-2654	291	8	118	118	NUM
eurjchem-2654	291	9	ns	ns	NUM
eurjchem-2654	291	10	,	,	PUNCT
eurjchem-2654	291	11	after	after	ADP
eurjchem-2654	291	12	which	which	PRON
eurjchem-2654	291	13	it	it	PRON
eurjchem-2654	291	14	stabilizes	stabilize	VERB
eurjchem-2654	291	15	at	at	ADP
eurjchem-2654	291	16	14	14	NUM
eurjchem-2654	291	17	aå	aå	ADV
eurjchem-2654	291	18	within	within	ADP
eurjchem-2654	291	19	the	the	DET
eurjchem-2654	291	20	mtase	mtase	NOUN
eurjchem-2654	291	21	binding	bind	VERB
eurjchem-2654	291	22	site	site	NOUN
eurjchem-2654	291	23	of	of	ADP
eurjchem-2654	291	24	the	the	DET
eurjchem-2654	291	25	zika	zika	PROPN
eurjchem-2654	291	26	virus	virus	NOUN
eurjchem-2654	291	27	,	,	PUNCT
eurjchem-2654	291	28	suggesting	suggest	VERB
eurjchem-2654	291	29	that	that	SCONJ
eurjchem-2654	291	30	a	a	DET
eurjchem-2654	291	31	new	new	ADJ
eurjchem-2654	291	32	binding	bind	VERB
eurjchem-2654	291	33	site	site	NOUN
eurjchem-2654	291	34	is	be	AUX
eurjchem-2654	291	35	achieved	achieve	VERB
eurjchem-2654	291	36	during	during	ADP
eurjchem-2654	291	37	the	the	DET
eurjchem-2654	291	38	simulation	simulation	NOUN
eurjchem-2654	291	39	.	.	PUNCT
eurjchem-2654	292	1	218	218	NUM
eurjchem-2654	292	2	rao	rao	NOUN
eurjchem-2654	292	3	and	and	CCONJ
eurjchem-2654	292	4	yadava	yadava	PROPN
eurjchem-2654	292	5	/	/	SYM
eurjchem-2654	292	6	european	european	PROPN
eurjchem-2654	292	7	journal	journal	PROPN
eurjchem-2654	292	8	of	of	ADP
eurjchem-2654	292	9	chemistry	chemistry	NOUN
eurjchem-2654	292	10	16	16	NUM
eurjchem-2654	292	11	(	(	PUNCT
eurjchem-2654	292	12	2	2	NUM
eurjchem-2654	292	13	)	)	PUNCT
eurjchem-2654	292	14	(	(	PUNCT
eurjchem-2654	292	15	2025	2025	NUM
eurjchem-2654	292	16	)	)	PUNCT
eurjchem-2654	292	17	207	207	NUM
eurjchem-2654	292	18	-	-	SYM
eurjchem-2654	292	19	221	221	NUM
eurjchem-2654	292	20	2025	2025	NUM
eurjchem-2654	292	21	–	–	PUNCT
eurjchem-2654	292	22	european	european	ADJ
eurjchem-2654	292	23	journal	journal	NOUN
eurjchem-2654	292	24	of	of	ADP
eurjchem-2654	292	25	chemistry	chemistry	NOUN
eurjchem-2654	292	26	–	–	PUNCT
eurjchem-2654	292	27	cc	cc	NOUN
eurjchem-2654	292	28	by	by	ADP
eurjchem-2654	292	29	nc	nc	PROPN
eurjchem-2654	292	30	–	–	PUNCT
eurjchem-2654	292	31	doi	doi	PROPN
eurjchem-2654	292	32	:	:	PUNCT
eurjchem-2654	292	33	10.5155	10.5155	NUM
eurjchem-2654	292	34	/	/	SYM
eurjchem-2654	292	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	292	36	-	-	PUNCT
eurjchem-2654	292	37	221.2654	221.2654	NUM
eurjchem-2654	292	38	afatinib	afatinib	NOUN
eurjchem-2654	292	39	compound	compound	VERB
eurjchem-2654	292	40	1	1	NUM
eurjchem-2654	292	41	compound	compound	NOUN
eurjchem-2654	292	42	2	2	NUM
eurjchem-2654	292	43	compound	compound	NOUN
eurjchem-2654	292	44	3	3	NUM
eurjchem-2654	292	45	(	(	PUNCT
eurjchem-2654	292	46	a	a	X
eurjchem-2654	292	47	)	)	PUNCT
eurjchem-2654	292	48	afatinib	afatinib	NOUN
eurjchem-2654	292	49	compound	compound	VERB
eurjchem-2654	292	50	1	1	NUM
eurjchem-2654	292	51	compound	compound	NOUN
eurjchem-2654	292	52	2	2	NUM
eurjchem-2654	292	53	compound	compound	NOUN
eurjchem-2654	292	54	3	3	NUM
eurjchem-2654	292	55	(	(	PUNCT
eurjchem-2654	292	56	b	b	NOUN
eurjchem-2654	292	57	)	)	PUNCT
eurjchem-2654	292	58	figure	figure	NOUN
eurjchem-2654	292	59	4	4	NUM
eurjchem-2654	292	60	.	.	PUNCT
eurjchem-2654	292	61	hydrogen	hydrogen	NOUN
eurjchem-2654	292	62	bonding	bonding	NOUN
eurjchem-2654	292	63	and	and	CCONJ
eurjchem-2654	292	64	other	other	ADJ
eurjchem-2654	292	65	noncovalent	noncovalent	NOUN
eurjchem-2654	292	66	interactions	interaction	NOUN
eurjchem-2654	292	67	as	as	SCONJ
eurjchem-2654	292	68	obtained	obtain	VERB
eurjchem-2654	292	69	through	through	ADP
eurjchem-2654	292	70	(	(	PUNCT
eurjchem-2654	292	71	a	a	PRON
eurjchem-2654	292	72	)	)	PUNCT
eurjchem-2654	292	73	standard	standard	ADJ
eurjchem-2654	292	74	-	-	PUNCT
eurjchem-2654	292	75	precision	precision	NOUN
eurjchem-2654	292	76	(	(	PUNCT
eurjchem-2654	292	77	sp	sp	NOUN
eurjchem-2654	292	78	)	)	PUNCT
eurjchem-2654	292	79	docking	docking	NOUN
eurjchem-2654	292	80	and	and	CCONJ
eurjchem-2654	292	81	(	(	PUNCT
eurjchem-2654	292	82	b	b	NOUN
eurjchem-2654	292	83	)	)	PUNCT
eurjchem-2654	292	84	extra	extra	ADJ
eurjchem-2654	292	85	-	-	NOUN
eurjchem-2654	292	86	precision	precision	ADJ
eurjchem-2654	292	87	(	(	PUNCT
eurjchem-2654	292	88	xp	xp	ADJ
eurjchem-2654	292	89	)	)	PUNCT
eurjchem-2654	292	90	docking	docking	NOUN
eurjchem-2654	292	91	.	.	PUNCT
eurjchem-2654	293	1	for	for	ADP
eurjchem-2654	293	2	the	the	DET
eurjchem-2654	293	3	compound	compound	NOUN
eurjchem-2654	293	4	3@mtase	3@mtase	PROPN
eurjchem-2654	293	5	complex	complex	ADJ
eurjchem-2654	293	6	(	(	PUNCT
eurjchem-2654	293	7	figure	figure	NOUN
eurjchem-2654	293	8	5b	5b	NUM
eurjchem-2654	293	9	)	)	PUNCT
eurjchem-2654	293	10	,	,	PUNCT
eurjchem-2654	293	11	the	the	DET
eurjchem-2654	293	12	protein	protein	NOUN
eurjchem-2654	293	13	c	c	NOUN
eurjchem-2654	293	14	-	-	PUNCT
eurjchem-2654	293	15	α	α	NOUN
eurjchem-2654	293	16	rmsd	rmsd	NOUN
eurjchem-2654	293	17	increases	increase	NOUN
eurjchem-2654	293	18	with	with	ADP
eurjchem-2654	293	19	simulation	simulation	NOUN
eurjchem-2654	293	20	time	time	NOUN
eurjchem-2654	293	21	,	,	PUNCT
eurjchem-2654	293	22	reaching	reach	VERB
eurjchem-2654	293	23	an	an	DET
eurjchem-2654	293	24	average	average	ADJ
eurjchem-2654	293	25	deviation	deviation	NOUN
eurjchem-2654	293	26	of	of	ADP
eurjchem-2654	293	27	2.8	2.8	NUM
eurjchem-2654	293	28	aå	aå	ADV
eurjchem-2654	293	29	at	at	ADP
eurjchem-2654	293	30	100	100	NUM
eurjchem-2654	293	31	ns	ns	NUM
eurjchem-2654	293	32	,	,	PUNCT
eurjchem-2654	293	33	after	after	ADP
eurjchem-2654	293	34	which	which	PRON
eurjchem-2654	293	35	it	it	PRON
eurjchem-2654	293	36	remains	remain	VERB
eurjchem-2654	293	37	stable	stable	ADJ
eurjchem-2654	293	38	with	with	ADP
eurjchem-2654	293	39	slight	slight	ADJ
eurjchem-2654	293	40	fluctuations	fluctuation	NOUN
eurjchem-2654	293	41	.	.	PUNCT
eurjchem-2654	294	1	unlike	unlike	ADP
eurjchem-2654	294	2	afatinib	afatinib	NOUN
eurjchem-2654	294	3	,	,	PUNCT
eurjchem-2654	294	4	compound	compound	NOUN
eurjchem-2654	294	5	3	3	NUM
eurjchem-2654	294	6	attains	attain	NOUN
eurjchem-2654	294	7	its	its	PRON
eurjchem-2654	294	8	equilibrium	equilibrium	NOUN
eurjchem-2654	294	9	conformation	conformation	NOUN
eurjchem-2654	294	10	within	within	ADP
eurjchem-2654	294	11	the	the	DET
eurjchem-2654	294	12	binding	bind	VERB
eurjchem-2654	294	13	site	site	NOUN
eurjchem-2654	294	14	at	at	ADP
eurjchem-2654	294	15	an	an	DET
eurjchem-2654	294	16	early	early	ADJ
eurjchem-2654	294	17	stage	stage	NOUN
eurjchem-2654	294	18	(	(	PUNCT
eurjchem-2654	294	19	20	20	NUM
eurjchem-2654	294	20	ns	ns	NUM
eurjchem-2654	294	21	)	)	PUNCT
eurjchem-2654	294	22	.	.	PUNCT
eurjchem-2654	295	1	the	the	DET
eurjchem-2654	295	2	average	average	ADJ
eurjchem-2654	295	3	rmsd	rmsd	NOUN
eurjchem-2654	295	4	of	of	ADP
eurjchem-2654	295	5	compound	compound	NOUN
eurjchem-2654	295	6	3	3	NUM
eurjchem-2654	295	7	within	within	ADP
eurjchem-2654	295	8	the	the	DET
eurjchem-2654	295	9	binding	bind	VERB
eurjchem-2654	295	10	site	site	NOUN
eurjchem-2654	295	11	remains	remain	VERB
eurjchem-2654	295	12	approximately	approximately	ADV
eurjchem-2654	295	13	5.6	5.6	NUM
eurjchem-2654	295	14	aå	aå	ADV
eurjchem-2654	295	15	,	,	PUNCT
eurjchem-2654	295	16	indicating	indicate	VERB
eurjchem-2654	295	17	that	that	SCONJ
eurjchem-2654	295	18	the	the	DET
eurjchem-2654	295	19	ligand	ligand	NOUN
eurjchem-2654	295	20	remains	remain	VERB
eurjchem-2654	295	21	within	within	ADP
eurjchem-2654	295	22	the	the	DET
eurjchem-2654	295	23	same	same	ADJ
eurjchem-2654	295	24	binding	bind	VERB
eurjchem-2654	295	25	site	site	NOUN
eurjchem-2654	295	26	throughout	throughout	ADP
eurjchem-2654	295	27	the	the	DET
eurjchem-2654	295	28	simulation	simulation	NOUN
eurjchem-2654	295	29	.	.	PUNCT
eurjchem-2654	296	1	the	the	DET
eurjchem-2654	296	2	root	root	NOUN
eurjchem-2654	296	3	mean	mean	VERB
eurjchem-2654	296	4	square	square	ADJ
eurjchem-2654	296	5	fluctuation	fluctuation	NOUN
eurjchem-2654	296	6	(	(	PUNCT
eurjchem-2654	296	7	rmsf	rmsf	NOUN
eurjchem-2654	296	8	)	)	PUNCT
eurjchem-2654	296	9	plots	plot	NOUN
eurjchem-2654	296	10	for	for	ADP
eurjchem-2654	296	11	the	the	DET
eurjchem-2654	296	12	afatinib@mtase	afatinib@mtase	NOUN
eurjchem-2654	296	13	and	and	CCONJ
eurjchem-2654	296	14	compound	compound	VERB
eurjchem-2654	296	15	3@mtase	3@mtase	NUM
eurjchem-2654	296	16	complexes	complex	NOUN
eurjchem-2654	296	17	are	be	AUX
eurjchem-2654	296	18	presented	present	VERB
eurjchem-2654	296	19	in	in	ADP
eurjchem-2654	296	20	figures	figure	NOUN
eurjchem-2654	296	21	5c	5c	NOUN
eurjchem-2654	296	22	and	and	CCONJ
eurjchem-2654	296	23	5d	5d	NUM
eurjchem-2654	296	24	,	,	PUNCT
eurjchem-2654	296	25	respectively	respectively	ADV
eurjchem-2654	296	26	.	.	PUNCT
eurjchem-2654	297	1	these	these	DET
eurjchem-2654	297	2	plots	plot	NOUN
eurjchem-2654	297	3	provide	provide	VERB
eurjchem-2654	297	4	information	information	NOUN
eurjchem-2654	297	5	on	on	ADP
eurjchem-2654	297	6	local	local	ADJ
eurjchem-2654	297	7	conformational	conformational	ADJ
eurjchem-2654	297	8	changes	change	NOUN
eurjchem-2654	297	9	along	along	ADP
eurjchem-2654	297	10	the	the	DET
eurjchem-2654	297	11	protein	protein	NOUN
eurjchem-2654	297	12	chain	chain	NOUN
eurjchem-2654	297	13	.	.	PUNCT
eurjchem-2654	298	1	rao	rao	NOUN
eurjchem-2654	298	2	and	and	CCONJ
eurjchem-2654	298	3	yadava	yadava	PROPN
eurjchem-2654	298	4	/	/	SYM
eurjchem-2654	298	5	european	european	PROPN
eurjchem-2654	298	6	journal	journal	PROPN
eurjchem-2654	298	7	of	of	ADP
eurjchem-2654	298	8	chemistry	chemistry	NOUN
eurjchem-2654	298	9	16	16	NUM
eurjchem-2654	298	10	(	(	PUNCT
eurjchem-2654	298	11	2	2	NUM
eurjchem-2654	298	12	)	)	PUNCT
eurjchem-2654	298	13	(	(	PUNCT
eurjchem-2654	298	14	2025	2025	NUM
eurjchem-2654	298	15	)	)	PUNCT
eurjchem-2654	298	16	207	207	NUM
eurjchem-2654	298	17	-	-	SYM
eurjchem-2654	298	18	221	221	NUM
eurjchem-2654	298	19	219	219	NUM
eurjchem-2654	298	20	2025	2025	NUM
eurjchem-2654	298	21	–	–	PUNCT
eurjchem-2654	298	22	european	european	ADJ
eurjchem-2654	298	23	journal	journal	NOUN
eurjchem-2654	298	24	of	of	ADP
eurjchem-2654	298	25	chemistry	chemistry	NOUN
eurjchem-2654	298	26	–	–	PUNCT
eurjchem-2654	298	27	cc	cc	NOUN
eurjchem-2654	298	28	by	by	ADP
eurjchem-2654	298	29	nc	nc	PROPN
eurjchem-2654	298	30	–	–	PUNCT
eurjchem-2654	298	31	doi	doi	PROPN
eurjchem-2654	298	32	:	:	PUNCT
eurjchem-2654	298	33	10.5155	10.5155	NUM
eurjchem-2654	298	34	/	/	SYM
eurjchem-2654	298	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	298	36	-	-	PUNCT
eurjchem-2654	298	37	221.2654	221.2654	NUM
eurjchem-2654	298	38	(	(	PUNCT
eurjchem-2654	298	39	a	a	NOUN
eurjchem-2654	298	40	)	)	PUNCT
eurjchem-2654	298	41	(	(	PUNCT
eurjchem-2654	298	42	b	b	X
eurjchem-2654	298	43	)	)	PUNCT
eurjchem-2654	298	44	(	(	PUNCT
eurjchem-2654	298	45	c	c	X
eurjchem-2654	298	46	)	)	PUNCT
eurjchem-2654	298	47	(	(	PUNCT
eurjchem-2654	298	48	d	d	X
eurjchem-2654	298	49	)	)	PUNCT
eurjchem-2654	298	50	(	(	PUNCT
eurjchem-2654	298	51	e	e	NOUN
eurjchem-2654	298	52	)	)	PUNCT
eurjchem-2654	298	53	(	(	PUNCT
eurjchem-2654	298	54	f	f	X
eurjchem-2654	298	55	)	)	PUNCT
eurjchem-2654	298	56	figure	figure	NOUN
eurjchem-2654	298	57	5	5	NUM
eurjchem-2654	298	58	.	.	PUNCT
eurjchem-2654	298	59	results	result	NOUN
eurjchem-2654	298	60	of	of	ADP
eurjchem-2654	298	61	the	the	DET
eurjchem-2654	298	62	md	md	PROPN
eurjchem-2654	298	63	simulation	simulation	PROPN
eurjchem-2654	298	64	(	(	PUNCT
eurjchem-2654	298	65	a	a	NOUN
eurjchem-2654	298	66	)	)	PUNCT
eurjchem-2654	298	67	variation	variation	NOUN
eurjchem-2654	298	68	of	of	ADP
eurjchem-2654	298	69	the	the	DET
eurjchem-2654	298	70	rmsd	rmsd	NOUN
eurjchem-2654	298	71	of	of	ADP
eurjchem-2654	298	72	protein	protein	NOUN
eurjchem-2654	298	73	c	c	NOUN
eurjchem-2654	298	74	-	-	PUNCT
eurjchem-2654	298	75	α	α	NOUN
eurjchem-2654	298	76	and	and	CCONJ
eurjchem-2654	298	77	the	the	DET
eurjchem-2654	298	78	afatinib	afatinib	NOUN
eurjchem-2654	298	79	molecule	molecule	NOUN
eurjchem-2654	298	80	during	during	ADP
eurjchem-2654	298	81	the	the	DET
eurjchem-2654	298	82	molecular	molecular	ADJ
eurjchem-2654	298	83	dynamics	dynamic	NOUN
eurjchem-2654	298	84	simulation	simulation	NOUN
eurjchem-2654	298	85	run	run	NOUN
eurjchem-2654	298	86	of	of	ADP
eurjchem-2654	298	87	200	200	NUM
eurjchem-2654	298	88	ns	ns	NUM
eurjchem-2654	298	89	.	.	PUNCT
eurjchem-2654	299	1	(	(	PUNCT
eurjchem-2654	299	2	b	b	NOUN
eurjchem-2654	299	3	)	)	PUNCT
eurjchem-2654	299	4	variation	variation	NOUN
eurjchem-2654	299	5	of	of	ADP
eurjchem-2654	299	6	the	the	DET
eurjchem-2654	299	7	rmsd	rmsd	NOUN
eurjchem-2654	299	8	of	of	ADP
eurjchem-2654	299	9	the	the	DET
eurjchem-2654	299	10	protein	protein	NOUN
eurjchem-2654	299	11	c	c	NOUN
eurjchem-2654	299	12	-	-	PUNCT
eurjchem-2654	299	13	α	α	NOUN
eurjchem-2654	299	14	and	and	CCONJ
eurjchem-2654	299	15	compound	compound	VERB
eurjchem-2654	299	16	3	3	NUM
eurjchem-2654	299	17	molecules	molecule	NOUN
eurjchem-2654	299	18	during	during	ADP
eurjchem-2654	299	19	the	the	DET
eurjchem-2654	299	20	simulation	simulation	NOUN
eurjchem-2654	299	21	of	of	ADP
eurjchem-2654	299	22	molecular	molecular	ADJ
eurjchem-2654	299	23	dynamics	dynamic	NOUN
eurjchem-2654	299	24	of	of	ADP
eurjchem-2654	299	25	200	200	NUM
eurjchem-2654	299	26	ns	ns	NUM
eurjchem-2654	299	27	.	.	PUNCT
eurjchem-2654	300	1	(	(	PUNCT
eurjchem-2654	300	2	c	c	X
eurjchem-2654	300	3	)	)	PUNCT
eurjchem-2654	300	4	rmsf	rmsf	NOUN
eurjchem-2654	300	5	of	of	ADP
eurjchem-2654	300	6	the	the	DET
eurjchem-2654	300	7	interacting	interact	VERB
eurjchem-2654	300	8	protein	protein	NOUN
eurjchem-2654	300	9	residues	residue	NOUN
eurjchem-2654	300	10	in	in	ADP
eurjchem-2654	300	11	the	the	DET
eurjchem-2654	300	12	afatinib@mtase	afatinib@mtase	NOUN
eurjchem-2654	300	13	complex	complex	NOUN
eurjchem-2654	300	14	.	.	PUNCT
eurjchem-2654	301	1	(	(	PUNCT
eurjchem-2654	301	2	d	d	X
eurjchem-2654	301	3	)	)	PUNCT
eurjchem-2654	301	4	rmsf	rmsf	NOUN
eurjchem-2654	301	5	of	of	ADP
eurjchem-2654	301	6	the	the	DET
eurjchem-2654	301	7	interacting	interact	VERB
eurjchem-2654	301	8	protein	protein	NOUN
eurjchem-2654	301	9	residues	residue	NOUN
eurjchem-2654	301	10	in	in	ADP
eurjchem-2654	301	11	compound	compound	NOUN
eurjchem-2654	301	12	3@mtase	3@mtase	NOUN
eurjchem-2654	301	13	complex	complex	NOUN
eurjchem-2654	301	14	,	,	PUNCT
eurjchem-2654	301	15	(	(	PUNCT
eurjchem-2654	301	16	e	e	NOUN
eurjchem-2654	301	17	)	)	PUNCT
eurjchem-2654	301	18	interactions	interaction	NOUN
eurjchem-2654	301	19	fraction	fraction	NOUN
eurjchem-2654	301	20	of	of	ADP
eurjchem-2654	301	21	hydrogen	hydrogen	NOUN
eurjchem-2654	301	22	bonds	bond	NOUN
eurjchem-2654	301	23	,	,	PUNCT
eurjchem-2654	301	24	hydrophobic	hydrophobic	NOUN
eurjchem-2654	301	25	,	,	PUNCT
eurjchem-2654	301	26	ionic	ionic	ADJ
eurjchem-2654	301	27	,	,	PUNCT
eurjchem-2654	301	28	and	and	CCONJ
eurjchem-2654	301	29	water	water	NOUN
eurjchem-2654	301	30	bridges	bridge	NOUN
eurjchem-2654	301	31	during	during	ADP
eurjchem-2654	301	32	md	md	PROPN
eurjchem-2654	301	33	simulation	simulation	NOUN
eurjchem-2654	301	34	of	of	ADP
eurjchem-2654	301	35	the	the	DET
eurjchem-2654	301	36	interacting	interact	VERB
eurjchem-2654	301	37	residues	residue	NOUN
eurjchem-2654	301	38	in	in	ADP
eurjchem-2654	301	39	afatinib@mtase	afatinib@mtase	NOUN
eurjchem-2654	301	40	complex	complex	NOUN
eurjchem-2654	301	41	,	,	PUNCT
eurjchem-2654	301	42	(	(	PUNCT
eurjchem-2654	301	43	f	f	X
eurjchem-2654	301	44	)	)	PUNCT
eurjchem-2654	301	45	interactions	interaction	NOUN
eurjchem-2654	301	46	fraction	fraction	NOUN
eurjchem-2654	301	47	of	of	ADP
eurjchem-2654	301	48	hydrogen	hydrogen	NOUN
eurjchem-2654	301	49	bonds	bond	NOUN
eurjchem-2654	301	50	,	,	PUNCT
eurjchem-2654	301	51	hydrophobic	hydrophobic	NOUN
eurjchem-2654	301	52	,	,	PUNCT
eurjchem-2654	301	53	ionic	ionic	ADJ
eurjchem-2654	301	54	and	and	CCONJ
eurjchem-2654	301	55	water	water	NOUN
eurjchem-2654	301	56	bridges	bridge	NOUN
eurjchem-2654	301	57	during	during	ADP
eurjchem-2654	301	58	md	md	PROPN
eurjchem-2654	301	59	simulation	simulation	NOUN
eurjchem-2654	301	60	of	of	ADP
eurjchem-2654	301	61	the	the	DET
eurjchem-2654	301	62	interacting	interact	VERB
eurjchem-2654	301	63	residues	residue	NOUN
eurjchem-2654	301	64	in	in	ADP
eurjchem-2654	301	65	compound	compound	NOUN
eurjchem-2654	301	66	3@mtase	3@mtase	NOUN
eurjchem-2654	301	67	complex	complex	NOUN
eurjchem-2654	301	68	.	.	PUNCT
eurjchem-2654	302	1	the	the	DET
eurjchem-2654	302	2	peaks	peak	NOUN
eurjchem-2654	302	3	indicate	indicate	VERB
eurjchem-2654	302	4	the	the	DET
eurjchem-2654	302	5	regions	region	NOUN
eurjchem-2654	302	6	of	of	ADP
eurjchem-2654	302	7	the	the	DET
eurjchem-2654	302	8	protein	protein	NOUN
eurjchem-2654	302	9	that	that	PRON
eurjchem-2654	302	10	exhibit	exhibit	VERB
eurjchem-2654	302	11	the	the	DET
eurjchem-2654	302	12	highest	high	ADJ
eurjchem-2654	302	13	fluctuations	fluctuation	NOUN
eurjchem-2654	302	14	.	.	PUNCT
eurjchem-2654	303	1	in	in	ADP
eurjchem-2654	303	2	figure	figure	NOUN
eurjchem-2654	303	3	5a	5a	NUM
eurjchem-2654	303	4	,	,	PUNCT
eurjchem-2654	303	5	significant	significant	ADJ
eurjchem-2654	303	6	fluctuations	fluctuation	NOUN
eurjchem-2654	303	7	are	be	AUX
eurjchem-2654	303	8	observed	observe	VERB
eurjchem-2654	303	9	in	in	ADP
eurjchem-2654	303	10	residues	residue	NOUN
eurjchem-2654	303	11	1	1	NUM
eurjchem-2654	303	12	-	-	SYM
eurjchem-2654	303	13	50	50	NUM
eurjchem-2654	303	14	and	and	CCONJ
eurjchem-2654	303	15	100	100	NUM
eurjchem-2654	303	16	-	-	SYM
eurjchem-2654	303	17	110	110	NUM
eurjchem-2654	303	18	,	,	PUNCT
eurjchem-2654	303	19	while	while	SCONJ
eurjchem-2654	303	20	other	other	ADJ
eurjchem-2654	303	21	regions	region	NOUN
eurjchem-2654	303	22	show	show	VERB
eurjchem-2654	303	23	relatively	relatively	ADV
eurjchem-2654	303	24	lower	low	ADJ
eurjchem-2654	303	25	fluctuations	fluctuation	NOUN
eurjchem-2654	303	26	.	.	PUNCT
eurjchem-2654	304	1	in	in	ADP
eurjchem-2654	304	2	contrast	contrast	NOUN
eurjchem-2654	304	3	,	,	PUNCT
eurjchem-2654	304	4	figure	figure	NOUN
eurjchem-2654	304	5	5b	5b	NUM
eurjchem-2654	304	6	shows	show	VERB
eurjchem-2654	304	7	that	that	SCONJ
eurjchem-2654	304	8	the	the	DET
eurjchem-2654	304	9	rmsf	rmsf	NOUN
eurjchem-2654	304	10	values	value	NOUN
eurjchem-2654	304	11	for	for	ADP
eurjchem-2654	304	12	residues	residue	NOUN
eurjchem-2654	304	13	1	1	NUM
eurjchem-2654	304	14	-	-	SYM
eurjchem-2654	304	15	50	50	NUM
eurjchem-2654	304	16	in	in	ADP
eurjchem-2654	304	17	the	the	DET
eurjchem-2654	304	18	compound	compound	NOUN
eurjchem-2654	304	19	3@mtase	3@mtase	PROPN
eurjchem-2654	304	20	complex	complex	NOUN
eurjchem-2654	304	21	are	be	AUX
eurjchem-2654	304	22	higher	high	ADJ
eurjchem-2654	304	23	than	than	ADP
eurjchem-2654	304	24	those	those	PRON
eurjchem-2654	304	25	observed	observe	VERB
eurjchem-2654	304	26	in	in	ADP
eurjchem-2654	304	27	the	the	DET
eurjchem-2654	304	28	afatinib	afatinib	NOUN
eurjchem-2654	304	29	-	-	PUNCT
eurjchem-2654	304	30	bound	bind	VERB
eurjchem-2654	304	31	system	system	NOUN
eurjchem-2654	304	32	,	,	PUNCT
eurjchem-2654	304	33	indicating	indicate	VERB
eurjchem-2654	304	34	greater	great	ADJ
eurjchem-2654	304	35	flexibility	flexibility	NOUN
eurjchem-2654	304	36	in	in	ADP
eurjchem-2654	304	37	this	this	DET
eurjchem-2654	304	38	region	region	NOUN
eurjchem-2654	304	39	.	.	PUNCT
eurjchem-2654	305	1	both	both	DET
eurjchem-2654	305	2	simulations	simulation	NOUN
eurjchem-2654	305	3	reveal	reveal	VERB
eurjchem-2654	305	4	relatively	relatively	ADV
eurjchem-2654	305	5	stable	stable	ADJ
eurjchem-2654	305	6	regions	region	NOUN
eurjchem-2654	305	7	with	with	ADP
eurjchem-2654	305	8	rmsf	rmsf	ADJ
eurjchem-2654	305	9	values	value	NOUN
eurjchem-2654	305	10	below	below	ADP
eurjchem-2654	305	11	1.5	1.5	NUM
eurjchem-2654	305	12	aå	aå	ADV
eurjchem-2654	305	13	for	for	ADP
eurjchem-2654	305	14	most	most	ADJ
eurjchem-2654	305	15	of	of	ADP
eurjchem-2654	305	16	the	the	DET
eurjchem-2654	305	17	protein	protein	NOUN
eurjchem-2654	305	18	,	,	PUNCT
eurjchem-2654	305	19	suggesting	suggest	VERB
eurjchem-2654	305	20	structural	structural	ADJ
eurjchem-2654	305	21	rigidity	rigidity	NOUN
eurjchem-2654	305	22	in	in	ADP
eurjchem-2654	305	23	these	these	DET
eurjchem-2654	305	24	segments	segment	NOUN
eurjchem-2654	305	25	.	.	PUNCT
eurjchem-2654	306	1	however	however	ADV
eurjchem-2654	306	2	,	,	PUNCT
eurjchem-2654	306	3	the	the	DET
eurjchem-2654	306	4	rmsf	rmsf	NOUN
eurjchem-2654	306	5	plot	plot	NOUN
eurjchem-2654	306	6	for	for	ADP
eurjchem-2654	306	7	compound	compound	NOUN
eurjchem-2654	306	8	3	3	NUM
eurjchem-2654	306	9	exhibits	exhibit	VERB
eurjchem-2654	306	10	more	more	ADJ
eurjchem-2654	306	11	pronounced	pronounced	ADJ
eurjchem-2654	306	12	fluctuations	fluctuation	NOUN
eurjchem-2654	306	13	across	across	ADP
eurjchem-2654	306	14	multiple	multiple	ADJ
eurjchem-2654	306	15	regions	region	NOUN
eurjchem-2654	306	16	,	,	PUNCT
eurjchem-2654	306	17	implying	imply	VERB
eurjchem-2654	306	18	that	that	SCONJ
eurjchem-2654	306	19	the	the	DET
eurjchem-2654	306	20	protein	protein	NOUN
eurjchem-2654	306	21	undergoes	undergo	VERB
eurjchem-2654	306	22	greater	great	ADJ
eurjchem-2654	306	23	conformational	conformational	ADJ
eurjchem-2654	306	24	changes	change	NOUN
eurjchem-2654	306	25	compared	compare	VERB
eurjchem-2654	306	26	to	to	ADP
eurjchem-2654	306	27	the	the	DET
eurjchem-2654	306	28	afatinib	afatinib	NOUN
eurjchem-2654	306	29	-	-	PUNCT
eurjchem-2654	306	30	bound	bind	VERB
eurjchem-2654	306	31	system	system	NOUN
eurjchem-2654	306	32	.	.	PUNCT
eurjchem-2654	307	1	the	the	DET
eurjchem-2654	307	2	green	green	ADJ
eurjchem-2654	307	3	bars	bar	NOUN
eurjchem-2654	307	4	in	in	ADP
eurjchem-2654	307	5	both	both	DET
eurjchem-2654	307	6	plots	plot	NOUN
eurjchem-2654	307	7	mark	mark	VERB
eurjchem-2654	307	8	key	key	ADJ
eurjchem-2654	307	9	interaction	interaction	NOUN
eurjchem-2654	307	10	sites	site	NOUN
eurjchem-2654	307	11	.	.	PUNCT
eurjchem-2654	308	1	variations	variation	NOUN
eurjchem-2654	308	2	in	in	ADP
eurjchem-2654	308	3	the	the	DET
eurjchem-2654	308	4	number	number	NOUN
eurjchem-2654	308	5	and	and	CCONJ
eurjchem-2654	308	6	intensity	intensity	NOUN
eurjchem-2654	308	7	of	of	ADP
eurjchem-2654	308	8	these	these	DET
eurjchem-2654	308	9	interaction	interaction	NOUN
eurjchem-2654	308	10	sites	site	NOUN
eurjchem-2654	308	11	suggest	suggest	VERB
eurjchem-2654	308	12	potential	potential	ADJ
eurjchem-2654	308	13	differences	difference	NOUN
eurjchem-2654	308	14	in	in	ADP
eurjchem-2654	308	15	the	the	DET
eurjchem-2654	308	16	stability	stability	NOUN
eurjchem-2654	308	17	of	of	ADP
eurjchem-2654	308	18	the	the	DET
eurjchem-2654	308	19	ligand	ligand	ADJ
eurjchem-2654	308	20	and	and	CCONJ
eurjchem-2654	308	21	binding	bind	VERB
eurjchem-2654	308	22	interactions	interaction	NOUN
eurjchem-2654	308	23	during	during	ADP
eurjchem-2654	308	24	the	the	DET
eurjchem-2654	308	25	simulations	simulation	NOUN
eurjchem-2654	308	26	.	.	PUNCT
eurjchem-2654	309	1	additionally	additionally	ADV
eurjchem-2654	309	2	,	,	PUNCT
eurjchem-2654	309	3	differences	difference	NOUN
eurjchem-2654	309	4	in	in	ADP
eurjchem-2654	309	5	interaction	interaction	NOUN
eurjchem-2654	309	6	site	site	NOUN
eurjchem-2654	309	7	distribution	distribution	NOUN
eurjchem-2654	309	8	indicate	indicate	VERB
eurjchem-2654	309	9	that	that	SCONJ
eurjchem-2654	309	10	the	the	DET
eurjchem-2654	309	11	ligands	ligand	NOUN
eurjchem-2654	309	12	may	may	AUX
eurjchem-2654	309	13	induce	induce	VERB
eurjchem-2654	309	14	distinct	distinct	ADJ
eurjchem-2654	309	15	effects	effect	NOUN
eurjchem-2654	309	16	on	on	ADP
eurjchem-2654	309	17	protein	protein	NOUN
eurjchem-2654	309	18	flexibility	flexibility	NOUN
eurjchem-2654	309	19	.	.	PUNCT
eurjchem-2654	310	1	the	the	DET
eurjchem-2654	310	2	histograms	histogram	NOUN
eurjchem-2654	310	3	shown	show	VERB
eurjchem-2654	310	4	in	in	ADP
eurjchem-2654	310	5	figures	figure	NOUN
eurjchem-2654	310	6	5e	5e	NOUN
eurjchem-2654	310	7	and	and	CCONJ
eurjchem-2654	310	8	5f	5f	NOUN
eurjchem-2654	310	9	illustrate	illustrate	VERB
eurjchem-2654	310	10	the	the	DET
eurjchem-2654	310	11	protein	protein	NOUN
eurjchem-2654	310	12	-	-	PUNCT
eurjchem-2654	310	13	ligand	ligand	NOUN
eurjchem-2654	310	14	interaction	interaction	NOUN
eurjchem-2654	310	15	frequencies	frequency	NOUN
eurjchem-2654	310	16	during	during	ADP
eurjchem-2654	310	17	molecular	molecular	ADJ
eurjchem-2654	310	18	dynamics	dynamic	NOUN
eurjchem-2654	310	19	simulations	simulation	NOUN
eurjchem-2654	310	20	for	for	ADP
eurjchem-2654	310	21	the	the	DET
eurjchem-2654	310	22	afatinib@mtase	afatinib@mtase	NOUN
eurjchem-2654	310	23	and	and	CCONJ
eurjchem-2654	310	24	compound	compound	VERB
eurjchem-2654	310	25	3@mtase	3@mtase	NUM
eurjchem-2654	310	26	complexes	complex	NOUN
eurjchem-2654	310	27	,	,	PUNCT
eurjchem-2654	310	28	respectively	respectively	ADV
eurjchem-2654	310	29	.	.	PUNCT
eurjchem-2654	311	1	the	the	DET
eurjchem-2654	311	2	first	first	ADJ
eurjchem-2654	311	3	histogram	histogram	NOUN
eurjchem-2654	311	4	(	(	PUNCT
eurjchem-2654	311	5	afatinib@mtase	afatinib@mtase	NOUN
eurjchem-2654	311	6	)	)	PUNCT
eurjchem-2654	311	7	,	,	PUNCT
eurjchem-2654	311	8	figure	figure	NOUN
eurjchem-2654	311	9	5e	5e	NOUN
eurjchem-2654	311	10	,	,	PUNCT
eurjchem-2654	311	11	shows	show	VERB
eurjchem-2654	311	12	dominant	dominant	ADJ
eurjchem-2654	311	13	interactions	interaction	NOUN
eurjchem-2654	311	14	at	at	ADP
eurjchem-2654	311	15	residues	residue	NOUN
eurjchem-2654	311	16	tyr74	tyr74	NOUN
eurjchem-2654	311	17	,	,	PUNCT
eurjchem-2654	311	18	gly75	gly75	NOUN
eurjchem-2654	311	19	,	,	PUNCT
eurjchem-2654	311	20	and	and	CCONJ
eurjchem-2654	311	21	leu141	leu141	PROPN
eurjchem-2654	311	22	,	,	PUNCT
eurjchem-2654	311	23	with	with	ADP
eurjchem-2654	311	24	a	a	DET
eurjchem-2654	311	25	mix	mix	NOUN
eurjchem-2654	311	26	of	of	ADP
eurjchem-2654	311	27	hydrogenbonding	hydrogenbonding	NOUN
eurjchem-2654	311	28	,	,	PUNCT
eurjchem-2654	311	29	hydrophobic	hydrophobic	NOUN
eurjchem-2654	311	30	,	,	PUNCT
eurjchem-2654	311	31	and	and	CCONJ
eurjchem-2654	311	32	water	water	NOUN
eurjchem-2654	311	33	-	-	PUNCT
eurjchem-2654	311	34	bridge	bridge	NOUN
eurjchem-2654	311	35	interactions	interaction	NOUN
eurjchem-2654	311	36	.	.	PUNCT
eurjchem-2654	312	1	the	the	DET
eurjchem-2654	312	2	second	second	ADJ
eurjchem-2654	312	3	histogram	histogram	NOUN
eurjchem-2654	312	4	(	(	PUNCT
eurjchem-2654	312	5	compound	compound	NOUN
eurjchem-2654	312	6	3@mtase	3@mtase	PROPN
eurjchem-2654	312	7	)	)	PUNCT
eurjchem-2654	312	8	presents	present	VERB
eurjchem-2654	312	9	more	more	ADJ
eurjchem-2654	312	10	dispersed	disperse	VERB
eurjchem-2654	312	11	interactions	interaction	NOUN
eurjchem-2654	312	12	,	,	PUNCT
eurjchem-2654	312	13	with	with	ADP
eurjchem-2654	312	14	strong	strong	ADJ
eurjchem-2654	312	15	contributions	contribution	NOUN
eurjchem-2654	312	16	from	from	ADP
eurjchem-2654	312	17	ser56	ser56	PROPN
eurjchem-2654	312	18	,	,	PUNCT
eurjchem-2654	312	19	gly81	gly81	NOUN
eurjchem-2654	312	20	,	,	PUNCT
eurjchem-2654	312	21	glu111	glu111	PROPN
eurjchem-2654	312	22	,	,	PUNCT
eurjchem-2654	312	23	asp146	asp146	NOUN
eurjchem-2654	312	24	,	,	PUNCT
eurjchem-2654	312	25	and	and	CCONJ
eurjchem-2654	312	26	glu149	glu149	NOUN
eurjchem-2654	312	27	.	.	PUNCT
eurjchem-2654	313	1	it	it	PRON
eurjchem-2654	313	2	can	can	AUX
eurjchem-2654	313	3	be	be	AUX
eurjchem-2654	313	4	seen	see	VERB
eurjchem-2654	313	5	that	that	SCONJ
eurjchem-2654	313	6	afatinib	afatinib	NOUN
eurjchem-2654	313	7	forms	form	VERB
eurjchem-2654	313	8	stable	stable	ADJ
eurjchem-2654	313	9	interactions	interaction	NOUN
eurjchem-2654	313	10	with	with	ADP
eurjchem-2654	313	11	residues	residue	NOUN
eurjchem-2654	313	12	located	locate	VERB
eurjchem-2654	313	13	primarily	primarily	ADV
eurjchem-2654	313	14	in	in	ADP
eurjchem-2654	313	15	a	a	DET
eurjchem-2654	313	16	concentrated	concentrated	ADJ
eurjchem-2654	313	17	region	region	NOUN
eurjchem-2654	313	18	,	,	PUNCT
eurjchem-2654	313	19	particularly	particularly	ADV
eurjchem-2654	313	20	around	around	ADP
eurjchem-2654	313	21	leu141	leu141	PROPN
eurjchem-2654	313	22	and	and	CCONJ
eurjchem-2654	313	23	tyr74	tyr74	NOUN
eurjchem-2654	313	24	.	.	PUNCT
eurjchem-2654	314	1	compound	compound	NOUN
eurjchem-2654	314	2	3	3	NUM
eurjchem-2654	314	3	,	,	PUNCT
eurjchem-2654	314	4	however	however	ADV
eurjchem-2654	314	5	,	,	PUNCT
eurjchem-2654	314	6	engages	engage	VERB
eurjchem-2654	314	7	with	with	ADP
eurjchem-2654	314	8	a	a	DET
eurjchem-2654	314	9	broader	broad	ADJ
eurjchem-2654	314	10	range	range	NOUN
eurjchem-2654	314	11	of	of	ADP
eurjchem-2654	314	12	residues	residue	NOUN
eurjchem-2654	314	13	,	,	PUNCT
eurjchem-2654	314	14	suggesting	suggest	VERB
eurjchem-2654	314	15	a	a	DET
eurjchem-2654	314	16	more	more	ADV
eurjchem-2654	314	17	dynamic	dynamic	ADJ
eurjchem-2654	314	18	binding	binding	ADJ
eurjchem-2654	314	19	mode	mode	NOUN
eurjchem-2654	314	20	.	.	PUNCT
eurjchem-2654	315	1	in	in	ADP
eurjchem-2654	315	2	both	both	DET
eurjchem-2654	315	3	cases	case	NOUN
eurjchem-2654	315	4	,	,	PUNCT
eurjchem-2654	315	5	specific	specific	ADJ
eurjchem-2654	315	6	residues	residue	NOUN
eurjchem-2654	315	7	exhibit	exhibit	VERB
eurjchem-2654	315	8	almost	almost	ADV
eurjchem-2654	315	9	100	100	NUM
eurjchem-2654	315	10	%	%	NOUN
eurjchem-2654	315	11	interaction	interaction	NOUN
eurjchem-2654	315	12	fractions	fraction	NOUN
eurjchem-2654	315	13	,	,	PUNCT
eurjchem-2654	315	14	indicating	indicate	VERB
eurjchem-2654	315	15	consistent	consistent	ADJ
eurjchem-2654	315	16	ligand	ligand	NOUN
eurjchem-2654	315	17	binding	bind	VERB
eurjchem-2654	315	18	during	during	ADP
eurjchem-2654	315	19	simulation	simulation	NOUN
eurjchem-2654	315	20	.	.	PUNCT
eurjchem-2654	316	1	compound	compound	NOUN
eurjchem-2654	316	2	3	3	NUM
eurjchem-2654	316	3	forms	form	NOUN
eurjchem-2654	316	4	more	more	ADV
eurjchem-2654	316	5	extensive	extensive	ADJ
eurjchem-2654	316	6	polar	polar	ADJ
eurjchem-2654	316	7	and	and	CCONJ
eurjchem-2654	316	8	charged	charge	VERB
eurjchem-2654	316	9	interactions	interaction	NOUN
eurjchem-2654	316	10	(	(	PUNCT
eurjchem-2654	316	11	e.g.	e.g.	ADV
eurjchem-2654	316	12	,	,	PUNCT
eurjchem-2654	316	13	glu111	glu111	PROPN
eurjchem-2654	316	14	,	,	PUNCT
eurjchem-2654	316	15	asp146	asp146	NOUN
eurjchem-2654	316	16	,	,	PUNCT
eurjchem-2654	316	17	glu149	glu149	NOUN
eurjchem-2654	316	18	)	)	PUNCT
eurjchem-2654	316	19	,	,	PUNCT
eurjchem-2654	316	20	which	which	PRON
eurjchem-2654	316	21	could	could	AUX
eurjchem-2654	316	22	influence	influence	VERB
eurjchem-2654	316	23	binding	bind	VERB
eurjchem-2654	316	24	stability	stability	NOUN
eurjchem-2654	316	25	.	.	PUNCT
eurjchem-2654	317	1	although	although	SCONJ
eurjchem-2654	317	2	both	both	DET
eurjchem-2654	317	3	ligands	ligand	NOUN
eurjchem-2654	317	4	exhibit	exhibit	VERB
eurjchem-2654	317	5	strong	strong	ADJ
eurjchem-2654	317	6	interactions	interaction	NOUN
eurjchem-2654	317	7	with	with	ADP
eurjchem-2654	317	8	mtase	mtase	NOUN
eurjchem-2654	317	9	,	,	PUNCT
eurjchem-2654	317	10	afatinib	afatinib	PROPN
eurjchem-2654	317	11	appears	appear	VERB
eurjchem-2654	317	12	to	to	PART
eurjchem-2654	317	13	maintain	maintain	VERB
eurjchem-2654	317	14	a	a	DET
eurjchem-2654	317	15	more	more	ADV
eurjchem-2654	317	16	rigid	rigid	ADJ
eurjchem-2654	317	17	and	and	CCONJ
eurjchem-2654	317	18	specific	specific	ADJ
eurjchem-2654	317	19	binding	bind	VERB
eurjchem-2654	317	20	profile	profile	NOUN
eurjchem-2654	317	21	,	,	PUNCT
eurjchem-2654	317	22	while	while	SCONJ
eurjchem-2654	317	23	compound	compound	NOUN
eurjchem-2654	317	24	3	3	NUM
eurjchem-2654	317	25	shows	show	VERB
eurjchem-2654	317	26	broader	broad	ADJ
eurjchem-2654	317	27	residue	residue	NOUN
eurjchem-2654	317	28	engagement	engagement	NOUN
eurjchem-2654	317	29	,	,	PUNCT
eurjchem-2654	317	30	potentially	potentially	ADV
eurjchem-2654	317	31	allowing	allow	VERB
eurjchem-2654	317	32	more	more	ADJ
eurjchem-2654	317	33	flexibility	flexibility	NOUN
eurjchem-2654	317	34	at	at	ADP
eurjchem-2654	317	35	the	the	DET
eurjchem-2654	317	36	binding	bind	VERB
eurjchem-2654	317	37	site	site	NOUN
eurjchem-2654	317	38	.	.	PUNCT
eurjchem-2654	318	1	these	these	DET
eurjchem-2654	318	2	differences	difference	NOUN
eurjchem-2654	318	3	could	could	AUX
eurjchem-2654	318	4	impact	impact	VERB
eurjchem-2654	318	5	their	their	PRON
eurjchem-2654	318	6	respective	respective	ADJ
eurjchem-2654	318	7	binding	bind	VERB
eurjchem-2654	318	8	affinities	affinity	NOUN
eurjchem-2654	318	9	and	and	CCONJ
eurjchem-2654	318	10	functional	functional	ADJ
eurjchem-2654	318	11	effects	effect	NOUN
eurjchem-2654	318	12	.	.	PUNCT
eurjchem-2654	319	1	4	4	X
eurjchem-2654	319	2	.	.	X
eurjchem-2654	319	3	conclusions	conclusion	NOUN
eurjchem-2654	319	4	in	in	ADP
eurjchem-2654	319	5	summary	summary	NOUN
eurjchem-2654	319	6	,	,	PUNCT
eurjchem-2654	319	7	the	the	DET
eurjchem-2654	319	8	estimation	estimation	NOUN
eurjchem-2654	319	9	of	of	ADP
eurjchem-2654	319	10	mulliken	mulliken	ADJ
eurjchem-2654	319	11	atomic	atomic	ADJ
eurjchem-2654	319	12	charges	charge	NOUN
eurjchem-2654	319	13	using	use	VERB
eurjchem-2654	319	14	the	the	DET
eurjchem-2654	319	15	dft	dft	PROPN
eurjchem-2654	319	16	/	/	SYM
eurjchem-2654	319	17	b3lyp	b3lyp	PROPN
eurjchem-2654	319	18	method	method	NOUN
eurjchem-2654	319	19	with	with	ADP
eurjchem-2654	319	20	a	a	DET
eurjchem-2654	319	21	6	6	NUM
eurjchem-2654	319	22	-	-	SYM
eurjchem-2654	319	23	31	31	NUM
eurjchem-2654	319	24	g	g	NOUN
eurjchem-2654	319	25	*	*	NOUN
eurjchem-2654	319	26	*	*	NOUN
eurjchem-2654	319	27	basis	basis	NOUN
eurjchem-2654	319	28	set	set	NOUN
eurjchem-2654	319	29	in	in	ADP
eurjchem-2654	319	30	the	the	DET
eurjchem-2654	319	31	gaseous	gaseous	ADJ
eurjchem-2654	319	32	phase	phase	NOUN
eurjchem-2654	319	33	contributes	contribute	VERB
eurjchem-2654	319	34	valuable	valuable	ADJ
eurjchem-2654	319	35	information	information	NOUN
eurjchem-2654	319	36	to	to	ADP
eurjchem-2654	319	37	the	the	DET
eurjchem-2654	319	38	understanding	understanding	NOUN
eurjchem-2654	319	39	of	of	ADP
eurjchem-2654	319	40	the	the	DET
eurjchem-2654	319	41	electronic	electronic	ADJ
eurjchem-2654	319	42	characteristics	characteristic	NOUN
eurjchem-2654	319	43	of	of	ADP
eurjchem-2654	319	44	the	the	DET
eurjchem-2654	319	45	studied	study	VERB
eurjchem-2654	319	46	compounds	compound	NOUN
eurjchem-2654	319	47	.	.	PUNCT
eurjchem-2654	320	1	these	these	DET
eurjchem-2654	320	2	data	datum	NOUN
eurjchem-2654	320	3	serve	serve	VERB
eurjchem-2654	320	4	as	as	ADP
eurjchem-2654	320	5	a	a	DET
eurjchem-2654	320	6	foundation	foundation	NOUN
eurjchem-2654	320	7	for	for	ADP
eurjchem-2654	320	8	elucidating	elucidate	VERB
eurjchem-2654	320	9	the	the	DET
eurjchem-2654	320	10	reactivity	reactivity	NOUN
eurjchem-2654	320	11	patterns	pattern	NOUN
eurjchem-2654	320	12	of	of	ADP
eurjchem-2654	320	13	compounds	compound	NOUN
eurjchem-2654	320	14	,	,	PUNCT
eurjchem-2654	320	15	guiding	guide	VERB
eurjchem-2654	320	16	future	future	ADJ
eurjchem-2654	320	17	research	research	NOUN
eurjchem-2654	320	18	endeavors	endeavor	NOUN
eurjchem-2654	320	19	,	,	PUNCT
eurjchem-2654	320	20	and	and	CCONJ
eurjchem-2654	320	21	informing	inform	VERB
eurjchem-2654	320	22	applications	application	NOUN
eurjchem-2654	320	23	in	in	ADP
eurjchem-2654	320	24	various	various	ADJ
eurjchem-2654	320	25	scientific	scientific	ADJ
eurjchem-2654	320	26	disciplines	discipline	NOUN
eurjchem-2654	320	27	.	.	PUNCT
eurjchem-2654	321	1	the	the	DET
eurjchem-2654	321	2	geometrical	geometrical	ADJ
eurjchem-2654	321	3	parameters	parameter	NOUN
eurjchem-2654	321	4	of	of	ADP
eurjchem-2654	321	5	the	the	DET
eurjchem-2654	321	6	anti	anti	ADJ
eurjchem-2654	321	7	-	-	ADJ
eurjchem-2654	321	8	zikv	zikv	ADJ
eurjchem-2654	321	9	biological	biological	ADJ
eurjchem-2654	321	10	compounds	compound	NOUN
eurjchem-2654	321	11	1	1	NUM
eurjchem-2654	321	12	,	,	PUNCT
eurjchem-2654	321	13	2	2	NUM
eurjchem-2654	321	14	,	,	PUNCT
eurjchem-2654	321	15	and	and	CCONJ
eurjchem-2654	321	16	3	3	NUM
eurjchem-2654	321	17	are	be	AUX
eurjchem-2654	321	18	calculated	calculate	VERB
eurjchem-2654	321	19	using	use	VERB
eurjchem-2654	321	20	the	the	DET
eurjchem-2654	321	21	density	density	NOUN
eurjchem-2654	321	22	function	function	NOUN
eurjchem-2654	321	23	b3lyp/6	b3lyp/6	PROPN
eurjchem-2654	321	24	-	-	PUNCT
eurjchem-2654	321	25	31	31	NUM
eurjchem-2654	321	26	g	g	NOUN
eurjchem-2654	321	27	*	*	PROPN
eurjchem-2654	321	28	*	*	NOUN
eurjchem-2654	321	29	basis	basis	NOUN
eurjchem-2654	321	30	set	set	NOUN
eurjchem-2654	321	31	.	.	PUNCT
eurjchem-2654	322	1	optimized	optimize	VERB
eurjchem-2654	322	2	parameters	parameter	NOUN
eurjchem-2654	322	3	(	(	PUNCT
eurjchem-2654	322	4	bond	bond	NOUN
eurjchem-2654	322	5	length	length	NOUN
eurjchem-2654	322	6	,	,	PUNCT
eurjchem-2654	322	7	bond	bond	NOUN
eurjchem-2654	322	8	angle	angle	NOUN
eurjchem-2654	322	9	,	,	PUNCT
eurjchem-2654	322	10	etc	etc	X
eurjchem-2654	322	11	.	.	X
eurjchem-2654	322	12	)	)	PUNCT
eurjchem-2654	322	13	have	have	AUX
eurjchem-2654	322	14	been	be	AUX
eurjchem-2654	322	15	used	use	VERB
eurjchem-2654	322	16	for	for	ADP
eurjchem-2654	322	17	the	the	DET
eurjchem-2654	322	18	computations	computation	NOUN
eurjchem-2654	322	19	of	of	ADP
eurjchem-2654	322	20	electronic	electronic	ADJ
eurjchem-2654	322	21	structure	structure	NOUN
eurjchem-2654	322	22	properties	property	NOUN
eurjchem-2654	322	23	and	and	CCONJ
eurjchem-2654	322	24	ir	ir	PROPN
eurjchem-2654	322	25	frequencies	frequency	NOUN
eurjchem-2654	322	26	.	.	PUNCT
eurjchem-2654	323	1	mep	mep	PROPN
eurjchem-2654	323	2	,	,	PUNCT
eurjchem-2654	323	3	mulliken	mulliken	NOUN
eurjchem-2654	323	4	charge	charge	NOUN
eurjchem-2654	323	5	,	,	PUNCT
eurjchem-2654	323	6	and	and	CCONJ
eurjchem-2654	323	7	homo	homo	NOUN
eurjchem-2654	323	8	-	-	PUNCT
eurjchem-2654	323	9	lumo	lumo	NOUN
eurjchem-2654	323	10	analyses	analysis	NOUN
eurjchem-2654	323	11	show	show	VERB
eurjchem-2654	323	12	that	that	SCONJ
eurjchem-2654	323	13	the	the	DET
eurjchem-2654	323	14	compounds	compound	NOUN
eurjchem-2654	323	15	are	be	AUX
eurjchem-2654	323	16	chemically	chemically	ADV
eurjchem-2654	323	17	active	active	ADJ
eurjchem-2654	323	18	.	.	PUNCT
eurjchem-2654	324	1	the	the	DET
eurjchem-2654	324	2	most	most	ADV
eurjchem-2654	324	3	sensitive	sensitive	ADJ
eurjchem-2654	324	4	region	region	NOUN
eurjchem-2654	324	5	of	of	ADP
eurjchem-2654	324	6	the	the	DET
eurjchem-2654	324	7	molecules	molecule	NOUN
eurjchem-2654	324	8	is	be	AUX
eurjchem-2654	324	9	predicted	predict	VERB
eurjchem-2654	324	10	by	by	ADP
eurjchem-2654	324	11	mep	mep	PROPN
eurjchem-2654	324	12	.	.	PUNCT
eurjchem-2654	325	1	the	the	DET
eurjchem-2654	325	2	charge	charge	NOUN
eurjchem-2654	325	3	transfer	transfer	NOUN
eurjchem-2654	325	4	interaction	interaction	NOUN
eurjchem-2654	325	5	inside	inside	ADP
eurjchem-2654	325	6	the	the	DET
eurjchem-2654	325	7	molecule	molecule	NOUN
eurjchem-2654	325	8	is	be	AUX
eurjchem-2654	325	9	supported	support	VERB
eurjchem-2654	325	10	by	by	ADP
eurjchem-2654	325	11	the	the	DET
eurjchem-2654	325	12	difference	difference	NOUN
eurjchem-2654	325	13	in	in	ADP
eurjchem-2654	325	14	homo	homo	NOUN
eurjchem-2654	325	15	and	and	CCONJ
eurjchem-2654	325	16	lumo	lumo	NOUN
eurjchem-2654	325	17	energy	energy	NOUN
eurjchem-2654	325	18	.	.	PUNCT
eurjchem-2654	326	1	global	global	ADJ
eurjchem-2654	326	2	reactivity	reactivity	NOUN
eurjchem-2654	326	3	descriptors	descriptor	NOUN
eurjchem-2654	326	4	have	have	AUX
eurjchem-2654	326	5	been	be	AUX
eurjchem-2654	326	6	used	use	VERB
eurjchem-2654	326	7	to	to	PART
eurjchem-2654	326	8	determine	determine	VERB
eurjchem-2654	326	9	the	the	DET
eurjchem-2654	326	10	chemical	chemical	NOUN
eurjchem-2654	326	11	reactivity	reactivity	NOUN
eurjchem-2654	326	12	and	and	CCONJ
eurjchem-2654	326	13	site	site	NOUN
eurjchem-2654	326	14	selectivity	selectivity	NOUN
eurjchem-2654	326	15	of	of	ADP
eurjchem-2654	326	16	compounds	compound	NOUN
eurjchem-2654	326	17	.	.	PUNCT
eurjchem-2654	327	1	several	several	ADJ
eurjchem-2654	327	2	experimental	experimental	ADJ
eurjchem-2654	327	3	vaccines	vaccine	NOUN
eurjchem-2654	327	4	are	be	AUX
eurjchem-2654	327	5	undergoing	undergo	VERB
eurjchem-2654	327	6	early	early	ADJ
eurjchem-2654	327	7	human	human	ADJ
eurjchem-2654	327	8	clinical	clinical	ADJ
eurjchem-2654	327	9	testing	testing	NOUN
eurjchem-2654	327	10	and	and	CCONJ
eurjchem-2654	327	11	could	could	AUX
eurjchem-2654	327	12	be	be	AUX
eurjchem-2654	327	13	created	create	VERB
eurjchem-2654	327	14	as	as	ADP
eurjchem-2654	327	15	a	a	DET
eurjchem-2654	327	16	treatment	treatment	NOUN
eurjchem-2654	327	17	candidate	candidate	NOUN
eurjchem-2654	327	18	for	for	ADP
eurjchem-2654	327	19	the	the	DET
eurjchem-2654	327	20	treatment	treatment	NOUN
eurjchem-2654	327	21	of	of	ADP
eurjchem-2654	327	22	zikv	zikv	NOUN
eurjchem-2654	327	23	.	.	PUNCT
eurjchem-2654	328	1	the	the	DET
eurjchem-2654	328	2	docking	docking	NOUN
eurjchem-2654	328	3	analysis	analysis	NOUN
eurjchem-2654	328	4	of	of	ADP
eurjchem-2654	328	5	the	the	DET
eurjchem-2654	328	6	molecules	molecule	NOUN
eurjchem-2654	328	7	within	within	ADP
eurjchem-2654	328	8	the	the	DET
eurjchem-2654	328	9	mtase	mtase	NOUN
eurjchem-2654	328	10	enzyme	enzyme	NOUN
eurjchem-2654	328	11	binding	bind	VERB
eurjchem-2654	328	12	site	site	NOUN
eurjchem-2654	328	13	reveals	reveal	VERB
eurjchem-2654	328	14	that	that	SCONJ
eurjchem-2654	328	15	afatinib	afatinib	NOUN
eurjchem-2654	328	16	and	and	CCONJ
eurjchem-2654	328	17	compound	compound	VERB
eurjchem-2654	328	18	3	3	NUM
eurjchem-2654	328	19	exhibit	exhibit	VERB
eurjchem-2654	328	20	higher	high	ADJ
eurjchem-2654	328	21	binding	bind	VERB
eurjchem-2654	328	22	affinities	affinity	NOUN
eurjchem-2654	328	23	compared	compare	VERB
eurjchem-2654	328	24	to	to	PART
eurjchem-2654	328	25	compound	compound	VERB
eurjchem-2654	328	26	1	1	NUM
eurjchem-2654	328	27	and	and	CCONJ
eurjchem-2654	328	28	compound	compound	NOUN
eurjchem-2654	328	29	2	2	NUM
eurjchem-2654	328	30	.	.	PUNCT
eurjchem-2654	328	31	molecular	molecular	ADJ
eurjchem-2654	328	32	dynamics	dynamic	NOUN
eurjchem-2654	328	33	simulations	simulation	NOUN
eurjchem-2654	328	34	of	of	ADP
eurjchem-2654	328	35	the	the	DET
eurjchem-2654	328	36	topranked	topranke	VERB
eurjchem-2654	328	37	complexes	complex	NOUN
eurjchem-2654	328	38	(	(	PUNCT
eurjchem-2654	328	39	afatinib@mtase	afatinib@mtase	X
eurjchem-2654	328	40	and	and	CCONJ
eurjchem-2654	328	41	compound	compound	VERB
eurjchem-2654	328	42	3@mtase	3@mtase	PROPN
eurjchem-2654	328	43	)	)	PUNCT
eurjchem-2654	328	44	further	far	ADV
eurjchem-2654	328	45	confirm	confirm	VERB
eurjchem-2654	328	46	their	their	PRON
eurjchem-2654	328	47	stability	stability	NOUN
eurjchem-2654	328	48	within	within	ADP
eurjchem-2654	328	49	the	the	DET
eurjchem-2654	328	50	zika	zika	X
eurjchem-2654	328	51	virus	virus	NOUN
eurjchem-2654	328	52	mtase	mtase	NOUN
eurjchem-2654	328	53	binding	bind	VERB
eurjchem-2654	328	54	site	site	NOUN
eurjchem-2654	328	55	,	,	PUNCT
eurjchem-2654	328	56	highlighting	highlight	VERB
eurjchem-2654	328	57	their	their	PRON
eurjchem-2654	328	58	potential	potential	NOUN
eurjchem-2654	328	59	as	as	ADP
eurjchem-2654	328	60	promising	promise	VERB
eurjchem-2654	328	61	candidates	candidate	NOUN
eurjchem-2654	328	62	for	for	ADP
eurjchem-2654	328	63	the	the	DET
eurjchem-2654	328	64	development	development	NOUN
eurjchem-2654	328	65	of	of	ADP
eurjchem-2654	328	66	anti	anti	ADJ
eurjchem-2654	328	67	-	-	ADJ
eurjchem-2654	328	68	zika	zika	ADJ
eurjchem-2654	328	69	virus	virus	NOUN
eurjchem-2654	328	70	therapeutics	therapeutic	NOUN
eurjchem-2654	328	71	.	.	PUNCT
eurjchem-2654	329	1	acknowledgements	acknowledgement	NOUN
eurjchem-2654	329	2	the	the	DET
eurjchem-2654	329	3	authors	author	NOUN
eurjchem-2654	329	4	thank	thank	VERB
eurjchem-2654	329	5	the	the	DET
eurjchem-2654	329	6	center	center	NOUN
eurjchem-2654	329	7	for	for	ADP
eurjchem-2654	329	8	development	development	NOUN
eurjchem-2654	329	9	of	of	ADP
eurjchem-2654	329	10	advanced	advanced	ADJ
eurjchem-2654	329	11	computing	computing	NOUN
eurjchem-2654	329	12	(	(	PUNCT
eurjchem-2654	329	13	cdac	cdac	PROPN
eurjchem-2654	329	14	)	)	PUNCT
eurjchem-2654	329	15	,	,	PUNCT
eurjchem-2654	329	16	pune	pune	NOUN
eurjchem-2654	329	17	,	,	PUNCT
eurjchem-2654	329	18	for	for	ADP
eurjchem-2654	329	19	providing	provide	VERB
eurjchem-2654	329	20	a	a	DET
eurjchem-2654	329	21	high	high	ADJ
eurjchem-2654	329	22	-	-	PUNCT
eurjchem-2654	329	23	performance	performance	NOUN
eurjchem-2654	329	24	supercomputing	supercomputing	NOUN
eurjchem-2654	329	25	facility	facility	NOUN
eurjchem-2654	329	26	.	.	PUNCT
eurjchem-2654	330	1	disclosure	disclosure	NOUN
eurjchem-2654	330	2	statement	statement	NOUN
eurjchem-2654	330	3	conflict	conflict	NOUN
eurjchem-2654	330	4	of	of	ADP
eurjchem-2654	330	5	interest	interest	NOUN
eurjchem-2654	330	6	:	:	PUNCT
eurjchem-2654	330	7	the	the	DET
eurjchem-2654	330	8	authors	author	NOUN
eurjchem-2654	330	9	declare	declare	VERB
eurjchem-2654	330	10	that	that	SCONJ
eurjchem-2654	330	11	they	they	PRON
eurjchem-2654	330	12	have	have	VERB
eurjchem-2654	330	13	no	no	DET
eurjchem-2654	330	14	conflict	conflict	NOUN
eurjchem-2654	330	15	of	of	ADP
eurjchem-2654	330	16	interest	interest	NOUN
eurjchem-2654	330	17	.	.	PUNCT
eurjchem-2654	331	1	ethical	ethical	ADJ
eurjchem-2654	331	2	approval	approval	NOUN
eurjchem-2654	331	3	:	:	PUNCT
eurjchem-2654	332	1	all	all	DET
eurjchem-2654	332	2	ethical	ethical	ADJ
eurjchem-2654	332	3	guidelines	guideline	NOUN
eurjchem-2654	332	4	have	have	AUX
eurjchem-2654	332	5	been	be	AUX
eurjchem-2654	332	6	followed	follow	VERB
eurjchem-2654	332	7	.	.	PUNCT
eurjchem-2654	333	1	220	220	NUM
eurjchem-2654	333	2	rao	rao	NOUN
eurjchem-2654	333	3	and	and	CCONJ
eurjchem-2654	333	4	yadava	yadava	PROPN
eurjchem-2654	333	5	/	/	SYM
eurjchem-2654	333	6	european	european	PROPN
eurjchem-2654	333	7	journal	journal	PROPN
eurjchem-2654	333	8	of	of	ADP
eurjchem-2654	333	9	chemistry	chemistry	NOUN
eurjchem-2654	333	10	16	16	NUM
eurjchem-2654	333	11	(	(	PUNCT
eurjchem-2654	333	12	2	2	NUM
eurjchem-2654	333	13	)	)	PUNCT
eurjchem-2654	333	14	(	(	PUNCT
eurjchem-2654	333	15	2025	2025	NUM
eurjchem-2654	333	16	)	)	PUNCT
eurjchem-2654	333	17	207	207	NUM
eurjchem-2654	333	18	-	-	SYM
eurjchem-2654	333	19	221	221	NUM
eurjchem-2654	333	20	2025	2025	NUM
eurjchem-2654	333	21	–	–	PUNCT
eurjchem-2654	333	22	european	european	ADJ
eurjchem-2654	333	23	journal	journal	NOUN
eurjchem-2654	333	24	of	of	ADP
eurjchem-2654	333	25	chemistry	chemistry	NOUN
eurjchem-2654	333	26	–	–	PUNCT
eurjchem-2654	333	27	cc	cc	NOUN
eurjchem-2654	333	28	by	by	ADP
eurjchem-2654	333	29	nc	nc	PROPN
eurjchem-2654	333	30	–	–	PUNCT
eurjchem-2654	333	31	doi	doi	PROPN
eurjchem-2654	333	32	:	:	PUNCT
eurjchem-2654	333	33	10.5155	10.5155	NUM
eurjchem-2654	333	34	/	/	SYM
eurjchem-2654	333	35	eurjchem.16.2.207	eurjchem.16.2.207	NOUN
eurjchem-2654	333	36	-	-	PUNCT
eurjchem-2654	333	37	221.2654	221.2654	NUM
eurjchem-2654	333	38	credit	credit	NOUN
eurjchem-2654	333	39	authorship	authorship	NOUN
eurjchem-2654	333	40	contribution	contribution	NOUN
eurjchem-2654	333	41	statement	statement	NOUN
eurjchem-2654	333	42	conceptualization	conceptualization	NOUN
eurjchem-2654	333	43	:	:	PUNCT
eurjchem-2654	333	44	umesh	umesh	PROPN
eurjchem-2654	333	45	yadava	yadava	NOUN
eurjchem-2654	333	46	;	;	PUNCT
eurjchem-2654	333	47	methodology	methodology	NOUN
eurjchem-2654	333	48	:	:	PUNCT
eurjchem-2654	333	49	umesh	umesh	PROPN
eurjchem-2654	333	50	yadava	yadava	PROPN
eurjchem-2654	333	51	;	;	PUNCT
eurjchem-2654	333	52	software	software	NOUN
eurjchem-2654	333	53	:	:	PUNCT
eurjchem-2654	333	54	umesh	umesh	PROPN
eurjchem-2654	333	55	yadava	yadava	NOUN
eurjchem-2654	333	56	;	;	PUNCT
eurjchem-2654	333	57	validation	validation	NOUN
eurjchem-2654	333	58	:	:	PUNCT
eurjchem-2654	333	59	umesh	umesh	PROPN
eurjchem-2654	333	60	yadava	yadava	PROPN
eurjchem-2654	333	61	,	,	PUNCT
eurjchem-2654	333	62	akhilesh	akhilesh	PROPN
eurjchem-2654	333	63	kumar	kumar	PROPN
eurjchem-2654	333	64	rao	rao	PROPN
eurjchem-2654	333	65	;	;	PUNCT
eurjchem-2654	333	66	formal	formal	ADJ
eurjchem-2654	333	67	analysis	analysis	NOUN
eurjchem-2654	333	68	:	:	PUNCT
eurjchem-2654	333	69	umesh	umesh	PROPN
eurjchem-2654	333	70	yadava	yadava	PROPN
eurjchem-2654	333	71	,	,	PUNCT
eurjchem-2654	333	72	akhilesh	akhilesh	PROPN
eurjchem-2654	333	73	kumar	kumar	PROPN
eurjchem-2654	333	74	rao	rao	PROPN
eurjchem-2654	333	75	;	;	PUNCT
eurjchem-2654	333	76	investigation	investigation	NOUN
eurjchem-2654	333	77	:	:	PUNCT
eurjchem-2654	333	78	umesh	umesh	PROPN
eurjchem-2654	333	79	yadava	yadava	PROPN
eurjchem-2654	333	80	,	,	PUNCT
eurjchem-2654	333	81	akhilesh	akhilesh	PROPN
eurjchem-2654	333	82	kumar	kumar	PROPN
eurjchem-2654	333	83	rao	rao	PROPN
eurjchem-2654	333	84	;	;	PUNCT
eurjchem-2654	333	85	resources	resource	NOUN
eurjchem-2654	333	86	:	:	PUNCT
eurjchem-2654	333	87	umesh	umesh	PROPN
eurjchem-2654	333	88	yadava	yadava	PROPN
eurjchem-2654	333	89	;	;	PUNCT
eurjchem-2654	333	90	data	datum	NOUN
eurjchem-2654	333	91	curation	curation	NOUN
eurjchem-2654	333	92	:	:	PUNCT
eurjchem-2654	333	93	umesh	umesh	PROPN
eurjchem-2654	333	94	yadava	yadava	PROPN
eurjchem-2654	333	95	,	,	PUNCT
eurjchem-2654	333	96	akhilesh	akhilesh	PROPN
eurjchem-2654	333	97	kumar	kumar	PROPN
eurjchem-2654	333	98	rao	rao	PROPN
eurjchem-2654	333	99	;	;	PUNCT
eurjchem-2654	333	100	writing	write	VERB
eurjchem-2654	333	101	original	original	ADJ
eurjchem-2654	333	102	draft	draft	NOUN
eurjchem-2654	333	103	:	:	PUNCT
eurjchem-2654	333	104	umesh	umesh	PROPN
eurjchem-2654	333	105	yadava	yadava	PROPN
eurjchem-2654	333	106	,	,	PUNCT
eurjchem-2654	333	107	akhilesh	akhilesh	PROPN
eurjchem-2654	333	108	kumar	kumar	PROPN
eurjchem-2654	333	109	rao	rao	PROPN
eurjchem-2654	333	110	;	;	PUNCT
eurjchem-2654	333	111	writing	write	VERB
eurjchem-2654	333	112	review	review	NOUN
eurjchem-2654	333	113	and	and	CCONJ
eurjchem-2654	333	114	editing	editing	NOUN
eurjchem-2654	333	115	:	:	PUNCT
eurjchem-2654	333	116	umesh	umesh	PROPN
eurjchem-2654	333	117	yadava	yadava	PROPN
eurjchem-2654	333	118	;	;	PUNCT
eurjchem-2654	333	119	visualization	visualization	NOUN
eurjchem-2654	333	120	:	:	PUNCT
eurjchem-2654	333	121	akhilesh	akhilesh	PROPN
eurjchem-2654	333	122	kumar	kumar	PROPN
eurjchem-2654	333	123	rao	rao	PROPN
eurjchem-2654	333	124	;	;	PUNCT
eurjchem-2654	333	125	funding	funding	NOUN
eurjchem-2654	333	126	acquisition	acquisition	NOUN
eurjchem-2654	333	127	:	:	PUNCT
eurjchem-2654	334	1	umesh	umesh	PROPN
eurjchem-2654	334	2	yadava	yadava	PROPN
eurjchem-2654	334	3	,	,	PUNCT
eurjchem-2654	334	4	akhilesh	akhilesh	PROPN
eurjchem-2654	334	5	kumar	kumar	PROPN
eurjchem-2654	334	6	rao	rao	PROPN
eurjchem-2654	334	7	;	;	PUNCT
eurjchem-2654	334	8	supervision	supervision	NOUN
eurjchem-2654	334	9	:	:	PUNCT
eurjchem-2654	334	10	umesh	umesh	PROPN
eurjchem-2654	334	11	yadava	yadava	PROPN
eurjchem-2654	334	12	;	;	PUNCT
eurjchem-2654	334	13	project	project	NOUN
eurjchem-2654	334	14	administration	administration	NOUN
eurjchem-2654	334	15	:	:	PUNCT
eurjchem-2654	334	16	umesh	umesh	PROPN
eurjchem-2654	334	17	yadava	yadava	PROPN
eurjchem-2654	334	18	.	.	PUNCT
eurjchem-2654	335	1	funding	fund	VERB
eurjchem-2654	335	2	umesh	umesh	PROPN
eurjchem-2654	335	3	yadava	yadava	PROPN
eurjchem-2654	335	4	thanks	thanks	PROPN
eurjchem-2654	335	5	council	council	PROPN
eurjchem-2654	335	6	of	of	ADP
eurjchem-2654	335	7	science	science	NOUN
eurjchem-2654	335	8	and	and	CCONJ
eurjchem-2654	335	9	technology	technology	NOUN
eurjchem-2654	335	10	,	,	PUNCT
eurjchem-2654	335	11	uttar	uttar	PROPN
eurjchem-2654	335	12	pradesh	pradesh	PROPN
eurjchem-2654	335	13	,	,	PUNCT
eurjchem-2654	335	14	lucknow	lucknow	PROPN
eurjchem-2654	335	15	,	,	PUNCT
eurjchem-2654	335	16	india	india	PROPN
eurjchem-2654	335	17	for	for	ADP
eurjchem-2654	335	18	funding	fund	VERB
eurjchem-2654	335	19	through	through	ADP
eurjchem-2654	335	20	its	its	PRON
eurjchem-2654	335	21	major	major	ADJ
eurjchem-2654	335	22	research	research	NOUN
eurjchem-2654	335	23	project	project	NOUN
eurjchem-2654	335	24	.	.	PUNCT
eurjchem-2654	336	1	orcid	orcid	NOUN
eurjchem-2654	336	2	and	and	CCONJ
eurjchem-2654	336	3	email	email	NOUN
eurjchem-2654	336	4	akhilesh	akhilesh	PROPN
eurjchem-2654	336	5	kumar	kumar	PROPN
eurjchem-2654	336	6	rao	rao	PROPN
eurjchem-2654	337	1	akhileshkrao@rediffmail.com	akhileshkrao@rediffmail.com	PROPN
eurjchem-2654	338	1	https://orcid.org/0009-0003-8523-8535	https://orcid.org/0009-0003-8523-8535	PROPN
eurjchem-2654	338	2	umesh	umesh	PROPN
eurjchem-2654	338	3	yadava	yadava	PROPN
eurjchem-2654	338	4	u_yadava@yahoo.com	u_yadava@yahoo.com	X
eurjchem-2654	339	1	umesh.phy@ddugu.ac.in	umesh.phy@ddugu.ac.in	PROPN
eurjchem-2654	339	2	https://orcid.org/0000-0002-9127-532x	https://orcid.org/0000-0002-9127-532x	PROPN
eurjchem-2654	339	3	references	reference	NOUN
eurjchem-2654	339	4	[	[	X
eurjchem-2654	339	5	1	1	NUM
eurjchem-2654	339	6	]	]	PUNCT
eurjchem-2654	339	7	.	.	PUNCT
eurjchem-2654	340	1	ledermann	ledermann	PROPN
eurjchem-2654	340	2	,	,	PUNCT
eurjchem-2654	340	3	j.	j.	PROPN
eurjchem-2654	340	4	p.	p.	PROPN
eurjchem-2654	340	5	;	;	PUNCT
eurjchem-2654	341	1	guillaumot	guillaumot	PROPN
eurjchem-2654	341	2	,	,	PUNCT
eurjchem-2654	341	3	l.	l.	PROPN
eurjchem-2654	341	4	;	;	PUNCT
eurjchem-2654	341	5	yug	yug	PROPN
eurjchem-2654	341	6	,	,	PUNCT
eurjchem-2654	341	7	l.	l.	PROPN
eurjchem-2654	341	8	;	;	PUNCT
eurjchem-2654	341	9	saweyog	saweyog	NOUN
eurjchem-2654	341	10	,	,	PUNCT
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eurjchem-2654	341	18	machieng	machieng	PROPN
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eurjchem-2654	341	20	p.	p.	NOUN
eurjchem-2654	341	21	;	;	PUNCT
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eurjchem-2654	341	23	,	,	PUNCT
eurjchem-2654	341	24	m.	m.	NOUN
eurjchem-2654	341	25	;	;	PUNCT
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eurjchem-2654	341	30	griggs	griggs	PROPN
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eurjchem-2654	341	32	a.	a.	NOUN
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eurjchem-2654	341	38	duffy	duffy	PROPN
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eurjchem-2654	341	42	;	;	PUNCT
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eurjchem-2654	341	44	,	,	PUNCT
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eurjchem-2654	341	47	;	;	PUNCT
eurjchem-2654	341	48	ho	ho	PROPN
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eurjchem-2654	341	59	hensilli	hensilli	PROPN
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eurjchem-2654	342	2	negl	negl	PROPN
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eurjchem-2654	342	6	,	,	PUNCT
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eurjchem-2654	342	8	(	(	PUNCT
eurjchem-2654	342	9	10	10	NUM
eurjchem-2654	342	10	)	)	PUNCT
eurjchem-2654	342	11	,	,	PUNCT
eurjchem-2654	342	12	e3188	e3188	PROPN
eurjchem-2654	342	13	.	.	PUNCT
eurjchem-2654	343	1	[	[	X
eurjchem-2654	343	2	2	2	NUM
eurjchem-2654	343	3	]	]	PUNCT
eurjchem-2654	343	4	.	.	PUNCT
eurjchem-2654	344	1	altaf	altaf	PROPN
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eurjchem-2654	344	3	,	,	PUNCT
eurjchem-2654	344	4	m.	m.	NOUN
eurjchem-2654	344	5	;	;	PUNCT
eurjchem-2654	344	6	farhan	farhan	PROPN
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eurjchem-2654	344	8	m.	m.	NOUN
eurjchem-2654	344	9	;	;	PUNCT
eurjchem-2654	344	10	islam	islam	PROPN
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eurjchem-2654	344	12	s.	s.	PROPN
eurjchem-2654	344	13	;	;	PUNCT
eurjchem-2654	344	14	bonyah	bonyah	PROPN
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eurjchem-2654	344	16	e.	e.	PROPN
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eurjchem-2654	344	25	saturation	saturation	NOUN
eurjchem-2654	344	26	and	and	CCONJ
eurjchem-2654	344	27	psychological	psychological	ADJ
eurjchem-2654	344	28	effect	effect	NOUN
eurjchem-2654	344	29	.	.	PUNCT
eurjchem-2654	345	1	discrete	discrete	ADJ
eurjchem-2654	345	2	amp	amp	NOUN
eurjchem-2654	345	3	;	;	PUNCT
eurjchem-2654	345	4	contin	contin	X
eurjchem-2654	345	5	.	.	PUNCT
eurjchem-2654	346	1	dyn	dyn	PROPN
eurjchem-2654	346	2	.	.	PUNCT
eurjchem-2654	347	1	syst	syst	PROPN
eurjchem-2654	347	2	.	.	PUNCT
eurjchem-2654	348	1	s	s	PART
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eurjchem-2654	348	3	,	,	PUNCT
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eurjchem-2654	348	5	(	(	PUNCT
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eurjchem-2654	348	8	,	,	PUNCT
eurjchem-2654	348	9	455–474	455–474	NUM
eurjchem-2654	348	10	.	.	PUNCT
eurjchem-2654	349	1	[	[	X
eurjchem-2654	349	2	3	3	NUM
eurjchem-2654	349	3	]	]	PUNCT
eurjchem-2654	349	4	.	.	PUNCT
eurjchem-2654	350	1	newman	newman	PROPN
eurjchem-2654	350	2	,	,	PUNCT
eurjchem-2654	350	3	c.	c.	PROPN
eurjchem-2654	350	4	;	;	PUNCT
eurjchem-2654	350	5	friedrich	friedrich	PROPN
eurjchem-2654	350	6	,	,	PUNCT
eurjchem-2654	350	7	t.	t.	PROPN
eurjchem-2654	350	8	c.	c.	PROPN
eurjchem-2654	350	9	;	;	PUNCT
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eurjchem-2654	350	12	d.	d.	PROPN
eurjchem-2654	350	13	h.	h.	PROPN
eurjchem-2654	350	14	macaque	macaque	PROPN
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eurjchem-2654	350	16	in	in	ADP
eurjchem-2654	350	17	zika	zika	X
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eurjchem-2654	350	20	:	:	PUNCT
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eurjchem-2654	350	22	–	–	PUNCT
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eurjchem-2654	350	24	.	.	PUNCT
eurjchem-2654	351	1	curr	curr	PROPN
eurjchem-2654	351	2	.	.	PUNCT
eurjchem-2654	352	1	opin	opin	NOUN
eurjchem-2654	352	2	.	.	PUNCT
eurjchem-2654	353	1	virol	virol	NOUN
eurjchem-2654	353	2	.	.	PUNCT
eurjchem-2654	354	1	2017	2017	NUM
eurjchem-2654	354	2	,	,	PUNCT
eurjchem-2654	354	3	25	25	NUM
eurjchem-2654	354	4	,	,	PUNCT
eurjchem-2654	354	5	34–40	34–40	NUM
eurjchem-2654	354	6	.	.	PUNCT
eurjchem-2654	355	1	[	[	X
eurjchem-2654	355	2	4	4	NUM
eurjchem-2654	355	3	]	]	PUNCT
eurjchem-2654	355	4	.	.	PUNCT
eurjchem-2654	355	5	charrel	charrel	PROPN
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eurjchem-2654	355	9	;	;	PUNCT
eurjchem-2654	355	10	leparc	leparc	NOUN
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eurjchem-2654	355	13	,	,	PUNCT
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eurjchem-2654	355	15	;	;	PUNCT
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eurjchem-2654	355	17	,	,	PUNCT
eurjchem-2654	355	18	s.	s.	PROPN
eurjchem-2654	355	19	;	;	PUNCT
eurjchem-2654	355	20	de	de	X
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eurjchem-2654	355	22	,	,	PUNCT
eurjchem-2654	355	23	x.	x.	PROPN
eurjchem-2654	355	24	;	;	PUNCT
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eurjchem-2654	355	26	,	,	PUNCT
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eurjchem-2654	355	42	.	.	PUNCT
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eurjchem-2654	358	2	,	,	PUNCT
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eurjchem-2654	358	6	,	,	PUNCT
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eurjchem-2654	358	9	584d	584d	NOUN
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eurjchem-2654	359	1	[	[	X
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eurjchem-2654	359	4	.	.	PUNCT
eurjchem-2654	360	1	singh	singh	PROPN
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eurjchem-2654	360	5	farr	farr	PROPN
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eurjchem-2654	360	8	;	;	PUNCT
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eurjchem-2654	361	3	,	,	PUNCT
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eurjchem-2654	361	5	(	(	PUNCT
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eurjchem-2654	361	8	,	,	PUNCT
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eurjchem-2654	361	10	.	.	PUNCT
eurjchem-2654	362	1	[	[	X
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eurjchem-2654	362	4	.	.	PUNCT
eurjchem-2654	363	1	balmaseda	balmaseda	PROPN
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eurjchem-2654	363	3	a.	a.	NOUN
eurjchem-2654	363	4	;	;	PUNCT
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eurjchem-2654	363	8	;	;	PUNCT
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eurjchem-2654	363	14	;	;	PUNCT
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eurjchem-2654	363	18	;	;	PUNCT
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eurjchem-2654	363	22	;	;	PUNCT
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eurjchem-2654	363	38	s.	s.	PROPN
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eurjchem-2654	363	45	,	,	PUNCT
eurjchem-2654	363	46	e.	e.	PROPN
eurjchem-2654	363	47	;	;	PUNCT
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eurjchem-2654	363	51	;	;	PUNCT
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eurjchem-2654	363	55	;	;	PUNCT
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eurjchem-2654	363	57	-	-	PUNCT
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eurjchem-2654	363	59	,	,	PUNCT
eurjchem-2654	363	60	i.	i.	NOUN
eurjchem-2654	363	61	;	;	PUNCT
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eurjchem-2654	363	64	l.	l.	PROPN
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eurjchem-2654	363	74	;	;	PUNCT
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eurjchem-2654	363	78	;	;	PUNCT
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eurjchem-2654	364	2	.	.	PUNCT
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eurjchem-2654	365	2	.	.	PUNCT
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eurjchem-2654	367	8	(	(	PUNCT
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eurjchem-2654	367	11	,	,	PUNCT
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eurjchem-2654	367	13	.	.	PUNCT
eurjchem-2654	368	1	[	[	X
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eurjchem-2654	368	4	.	.	PUNCT
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eurjchem-2654	369	5	;	;	PUNCT
eurjchem-2654	369	6	shilpa	shilpa	PROPN
eurjchem-2654	369	7	,	,	PUNCT
eurjchem-2654	369	8	r.	r.	PROPN
eurjchem-2654	369	9	;	;	PUNCT
eurjchem-2654	369	10	sujith	sujith	PROPN
eurjchem-2654	369	11	,	,	PUNCT
eurjchem-2654	369	12	a.	a.	NOUN
eurjchem-2654	369	13	a	a	DET
eurjchem-2654	369	14	water	water	NOUN
eurjchem-2654	369	15	-	-	PUNCT
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eurjchem-2654	369	17	approach	approach	NOUN
eurjchem-2654	369	18	for	for	ADP
eurjchem-2654	369	19	the	the	DET
eurjchem-2654	369	20	preparation	preparation	NOUN
eurjchem-2654	369	21	of	of	ADP
eurjchem-2654	369	22	conductive	conductive	ADJ
eurjchem-2654	369	23	poly(3,4	poly(3,4	ADV
eurjchem-2654	369	24	-	-	PUNCT
eurjchem-2654	369	25	ethylenedioxythiophene)decorated	ethylenedioxythiophene)decorate	VERB
eurjchem-2654	369	26	poly(methyl	poly(methyl	PROPN
eurjchem-2654	369	27	methacrylate	methacrylate	NOUN
eurjchem-2654	369	28	)	)	PUNCT
eurjchem-2654	369	29	microcomposites	microcomposite	NOUN
eurjchem-2654	369	30	.	.	PUNCT
eurjchem-2654	370	1	mater	mater	NOUN
eurjchem-2654	370	2	.	.	PUNCT
eurjchem-2654	371	1	adv	adv	PROPN
eurjchem-2654	371	2	.	.	PROPN
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eurjchem-2654	371	4	,	,	PUNCT
eurjchem-2654	371	5	3	3	NUM
eurjchem-2654	371	6	(	(	PUNCT
eurjchem-2654	371	7	9	9	NUM
eurjchem-2654	371	8	)	)	PUNCT
eurjchem-2654	371	9	,	,	PUNCT
eurjchem-2654	371	10	3875–3884	3875–3884	NUM
eurjchem-2654	371	11	.	.	PUNCT
eurjchem-2654	372	1	[	[	X
eurjchem-2654	372	2	8	8	NUM
eurjchem-2654	372	3	]	]	PUNCT
eurjchem-2654	372	4	.	.	PUNCT
eurjchem-2654	373	1	tilak	tilak	PROPN
eurjchem-2654	373	2	,	,	PUNCT
eurjchem-2654	373	3	r.	r.	PROPN
eurjchem-2654	373	4	;	;	PUNCT
eurjchem-2654	373	5	ray	ray	PROPN
eurjchem-2654	373	6	,	,	PUNCT
eurjchem-2654	373	7	s.	s.	PROPN
eurjchem-2654	373	8	;	;	PUNCT
eurjchem-2654	373	9	tilak	tilak	PROPN
eurjchem-2654	373	10	,	,	PUNCT
eurjchem-2654	373	11	v.	v.	PROPN
eurjchem-2654	373	12	;	;	PUNCT
eurjchem-2654	373	13	mukherji	mukherji	PROPN
eurjchem-2654	373	14	,	,	PUNCT
eurjchem-2654	373	15	s.	s.	PROPN
eurjchem-2654	373	16	dengue	dengue	PROPN
eurjchem-2654	373	17	,	,	PUNCT
eurjchem-2654	373	18	chikungunya	chikungunya	NOUN
eurjchem-2654	373	19	…	…	PUNCT
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eurjchem-2654	373	21	the	the	DET
eurjchem-2654	373	22	missing	miss	VERB
eurjchem-2654	373	23	entity	entity	NOUN
eurjchem-2654	373	24	–	–	PUNCT
eurjchem-2654	373	25	zika	zika	X
eurjchem-2654	373	26	fever	fever	NOUN
eurjchem-2654	373	27	:	:	PUNCT
eurjchem-2654	373	28	a	a	DET
eurjchem-2654	373	29	new	new	ADJ
eurjchem-2654	373	30	emerging	emerge	VERB
eurjchem-2654	373	31	threat	threat	NOUN
eurjchem-2654	373	32	.	.	PUNCT
eurjchem-2654	374	1	med	med	PROPN
eurjchem-2654	374	2	.	.	PUNCT
eurjchem-2654	375	1	j.	j.	PROPN
eurjchem-2654	375	2	armed	armed	PROPN
eurjchem-2654	375	3	forces	force	NOUN
eurjchem-2654	375	4	india	india	PROPN
eurjchem-2654	375	5	2016	2016	NUM
eurjchem-2654	375	6	,	,	PUNCT
eurjchem-2654	375	7	72	72	NUM
eurjchem-2654	375	8	(	(	PUNCT
eurjchem-2654	375	9	2	2	NUM
eurjchem-2654	375	10	)	)	PUNCT
eurjchem-2654	375	11	,	,	PUNCT
eurjchem-2654	375	12	157–163	157–163	NUM
eurjchem-2654	375	13	.	.	PUNCT
eurjchem-2654	376	1	[	[	X
eurjchem-2654	376	2	9	9	NUM
eurjchem-2654	376	3	]	]	SYM
eurjchem-2654	376	4	.	.	PUNCT
eurjchem-2654	376	5	waafira	waafira	PROPN
eurjchem-2654	376	6	,	,	PUNCT
eurjchem-2654	376	7	a.	a.	NOUN
eurjchem-2654	376	8	;	;	PUNCT
eurjchem-2654	376	9	subbaram	subbaram	PROPN
eurjchem-2654	376	10	,	,	PUNCT
eurjchem-2654	376	11	k.	k.	PROPN
eurjchem-2654	376	12	;	;	PUNCT
eurjchem-2654	376	13	faiz	faiz	PROPN
eurjchem-2654	376	14	,	,	PUNCT
eurjchem-2654	376	15	r.	r.	PROPN
eurjchem-2654	376	16	;	;	PUNCT
eurjchem-2654	376	17	un	un	PROPN
eurjchem-2654	376	18	naher	naher	PROPN
eurjchem-2654	376	19	,	,	PUNCT
eurjchem-2654	376	20	z.	z.	PROPN
eurjchem-2654	376	21	;	;	PUNCT
eurjchem-2654	376	22	manandhar	manandhar	PROPN
eurjchem-2654	376	23	,	,	PUNCT
eurjchem-2654	376	24	p.	p.	PROPN
eurjchem-2654	376	25	l.	l.	PROPN
eurjchem-2654	376	26	;	;	PUNCT
eurjchem-2654	376	27	ali	ali	PROPN
eurjchem-2654	376	28	,	,	PUNCT
eurjchem-2654	376	29	s.	s.	PROPN
eurjchem-2654	376	30	zika	zika	PROPN
eurjchem-2654	376	31	virus	virus	PROPN
eurjchem-2654	376	32	outbreak	outbreak	NOUN
eurjchem-2654	376	33	are	be	AUX
eurjchem-2654	376	34	on	on	ADP
eurjchem-2654	376	35	the	the	DET
eurjchem-2654	376	36	rise	rise	NOUN
eurjchem-2654	376	37	in	in	ADP
eurjchem-2654	376	38	india	india	PROPN
eurjchem-2654	376	39	:	:	PUNCT
eurjchem-2654	376	40	clinical	clinical	ADJ
eurjchem-2654	376	41	features	feature	NOUN
eurjchem-2654	376	42	,	,	PUNCT
eurjchem-2654	376	43	complications	complication	NOUN
eurjchem-2654	376	44	and	and	CCONJ
eurjchem-2654	376	45	prevention	prevention	NOUN
eurjchem-2654	376	46	.	.	PUNCT
eurjchem-2654	377	1	new	new	ADJ
eurjchem-2654	377	2	microbes	microbe	NOUN
eurjchem-2654	377	3	new	new	ADJ
eurjchem-2654	377	4	infect	infect	NOUN
eurjchem-2654	377	5	.	.	PUNCT
eurjchem-2654	378	1	2024	2024	NUM
eurjchem-2654	378	2	,	,	PUNCT
eurjchem-2654	378	3	62	62	NUM
eurjchem-2654	378	4	,	,	PUNCT
eurjchem-2654	378	5	101493	101493	NUM
eurjchem-2654	378	6	.	.	PUNCT
eurjchem-2654	379	1	[	[	X
eurjchem-2654	379	2	10	10	NUM
eurjchem-2654	379	3	]	]	PUNCT
eurjchem-2654	379	4	.	.	PUNCT
eurjchem-2654	380	1	petersen	petersen	PROPN
eurjchem-2654	380	2	,	,	PUNCT
eurjchem-2654	380	3	e.	e.	PROPN
eurjchem-2654	380	4	;	;	PUNCT
eurjchem-2654	380	5	wilson	wilson	PROPN
eurjchem-2654	380	6	,	,	PUNCT
eurjchem-2654	380	7	m.	m.	PROPN
eurjchem-2654	380	8	e.	e.	PROPN
eurjchem-2654	380	9	;	;	PUNCT
eurjchem-2654	380	10	touch	touch	PROPN
eurjchem-2654	380	11	,	,	PUNCT
eurjchem-2654	380	12	s.	s.	PROPN
eurjchem-2654	380	13	;	;	PUNCT
eurjchem-2654	380	14	mccloskey	mccloskey	PROPN
eurjchem-2654	380	15	,	,	PUNCT
eurjchem-2654	380	16	b.	b.	PROPN
eurjchem-2654	380	17	;	;	PUNCT
eurjchem-2654	380	18	mwaba	mwaba	PROPN
eurjchem-2654	380	19	,	,	PUNCT
eurjchem-2654	380	20	p.	p.	NOUN
eurjchem-2654	380	21	;	;	PUNCT
eurjchem-2654	380	22	bates	bate	NOUN
eurjchem-2654	380	23	,	,	PUNCT
eurjchem-2654	380	24	m.	m.	NOUN
eurjchem-2654	380	25	;	;	PUNCT
eurjchem-2654	380	26	dar	dar	PROPN
eurjchem-2654	380	27	,	,	PUNCT
eurjchem-2654	380	28	o.	o.	PROPN
eurjchem-2654	380	29	;	;	PUNCT
eurjchem-2654	380	30	mattes	mattes	PROPN
eurjchem-2654	380	31	,	,	PUNCT
eurjchem-2654	380	32	f.	f.	PROPN
eurjchem-2654	380	33	;	;	PUNCT
eurjchem-2654	380	34	kidd	kidd	PROPN
eurjchem-2654	380	35	,	,	PUNCT
eurjchem-2654	380	36	m.	m.	NOUN
eurjchem-2654	380	37	;	;	PUNCT
eurjchem-2654	380	38	ippolito	ippolito	PROPN
eurjchem-2654	380	39	,	,	PUNCT
eurjchem-2654	380	40	g.	g.	PROPN
eurjchem-2654	380	41	;	;	PUNCT
eurjchem-2654	380	42	azhar	azhar	PROPN
eurjchem-2654	380	43	,	,	PUNCT
eurjchem-2654	380	44	e.	e.	PROPN
eurjchem-2654	380	45	i.	i.	PROPN
eurjchem-2654	380	46	;	;	PUNCT
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eurjchem-2654	380	48	,	,	PUNCT
eurjchem-2654	380	49	a.	a.	NOUN
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eurjchem-2654	380	51	spread	spread	NOUN
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eurjchem-2654	380	53	zika	zika	X
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eurjchem-2654	380	57	americas	americas	NOUN
eurjchem-2654	380	58	implications	implication	NOUN
eurjchem-2654	380	59	for	for	ADP
eurjchem-2654	380	60	public	public	ADJ
eurjchem-2654	380	61	health	health	NOUN
eurjchem-2654	380	62	preparedness	preparedness	NOUN
eurjchem-2654	380	63	for	for	ADP
eurjchem-2654	380	64	mass	mass	ADJ
eurjchem-2654	380	65	gatherings	gathering	NOUN
eurjchem-2654	380	66	at	at	ADP
eurjchem-2654	380	67	the	the	DET
eurjchem-2654	380	68	2016	2016	NUM
eurjchem-2654	380	69	brazil	brazil	PROPN
eurjchem-2654	380	70	olympic	olympic	PROPN
eurjchem-2654	380	71	games	games	PROPN
eurjchem-2654	380	72	.	.	PUNCT
eurjchem-2654	381	1	int	int	NOUN
eurjchem-2654	381	2	.	.	PUNCT
eurjchem-2654	382	1	j.	j.	PROPN
eurjchem-2654	382	2	infect	infect	PROPN
eurjchem-2654	382	3	.	.	PUNCT
eurjchem-2654	383	1	dis	dis	PROPN
eurjchem-2654	383	2	.	.	PROPN
eurjchem-2654	384	1	2016	2016	NUM
eurjchem-2654	384	2	,	,	PUNCT
eurjchem-2654	384	3	44	44	NUM
eurjchem-2654	384	4	,	,	PUNCT
eurjchem-2654	384	5	11–15	11–15	NUM
eurjchem-2654	384	6	.	.	PUNCT
eurjchem-2654	385	1	[	[	X
eurjchem-2654	385	2	11	11	NUM
eurjchem-2654	385	3	]	]	SYM
eurjchem-2654	385	4	.	.	PUNCT
eurjchem-2654	385	5	noronha	noronha	PROPN
eurjchem-2654	385	6	,	,	PUNCT
eurjchem-2654	385	7	l.	l.	PROPN
eurjchem-2654	385	8	d.	d.	PROPN
eurjchem-2654	385	9	;	;	PUNCT
eurjchem-2654	385	10	zanluca	zanluca	PROPN
eurjchem-2654	385	11	,	,	PUNCT
eurjchem-2654	385	12	c.	c.	PROPN
eurjchem-2654	385	13	;	;	PUNCT
eurjchem-2654	385	14	azevedo	azevedo	PROPN
eurjchem-2654	385	15	,	,	PUNCT
eurjchem-2654	385	16	m.	m.	NOUN
eurjchem-2654	385	17	l.	l.	PROPN
eurjchem-2654	385	18	;	;	PUNCT
eurjchem-2654	385	19	luz	luz	PROPN
eurjchem-2654	385	20	,	,	PUNCT
eurjchem-2654	385	21	k.	k.	PROPN
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eurjchem-2654	385	23	;	;	PUNCT
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eurjchem-2654	385	25	,	,	PUNCT
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eurjchem-2654	385	27	n.	n.	PROPN
eurjchem-2654	385	28	zika	zika	PROPN
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eurjchem-2654	385	31	the	the	DET
eurjchem-2654	385	32	human	human	ADJ
eurjchem-2654	385	33	placental	placental	NOUN
eurjchem-2654	385	34	barrier	barrier	NOUN
eurjchem-2654	385	35	and	and	CCONJ
eurjchem-2654	385	36	presents	present	NOUN
eurjchem-2654	385	37	marked	mark	VERB
eurjchem-2654	385	38	fetal	fetal	ADJ
eurjchem-2654	385	39	neurotropism	neurotropism	NOUN
eurjchem-2654	385	40	.	.	PUNCT
eurjchem-2654	386	1	mem	mem	PROPN
eurjchem-2654	386	2	.	.	PROPN
eurjchem-2654	386	3	inst	inst	PROPN
eurjchem-2654	386	4	.	.	PUNCT
eurjchem-2654	387	1	oswaldo	oswaldo	PROPN
eurjchem-2654	387	2	cruz	cruz	PROPN
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eurjchem-2654	387	4	,	,	PUNCT
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eurjchem-2654	387	6	(	(	PUNCT
eurjchem-2654	387	7	5	5	NUM
eurjchem-2654	387	8	)	)	PUNCT
eurjchem-2654	387	9	,	,	PUNCT
eurjchem-2654	387	10	287–293	287–293	NUM
eurjchem-2654	387	11	.	.	PUNCT
eurjchem-2654	388	1	[	[	X
eurjchem-2654	388	2	12	12	NUM
eurjchem-2654	388	3	]	]	PUNCT
eurjchem-2654	388	4	.	.	PUNCT
eurjchem-2654	389	1	jiang	jiang	PROPN
eurjchem-2654	389	2	,	,	PUNCT
eurjchem-2654	389	3	x.	x.	PROPN
eurjchem-2654	389	4	;	;	PUNCT
eurjchem-2654	389	5	loeb	loeb	PROPN
eurjchem-2654	389	6	,	,	PUNCT
eurjchem-2654	389	7	j.	j.	PROPN
eurjchem-2654	389	8	c.	c.	PROPN
eurjchem-2654	389	9	;	;	PUNCT
eurjchem-2654	389	10	manzanas	manzanas	PROPN
eurjchem-2654	389	11	,	,	PUNCT
eurjchem-2654	389	12	c.	c.	PROPN
eurjchem-2654	389	13	;	;	PUNCT
eurjchem-2654	389	14	lednicky	lednicky	PROPN
eurjchem-2654	389	15	,	,	PUNCT
eurjchem-2654	389	16	j.	j.	PROPN
eurjchem-2654	389	17	a.	a.	PROPN
eurjchem-2654	389	18	;	;	PUNCT
eurjchem-2654	389	19	fan	fan	PROPN
eurjchem-2654	389	20	,	,	PUNCT
eurjchem-2654	389	21	z.	z.	PROPN
eurjchem-2654	389	22	h.	h.	PROPN
eurjchem-2654	389	23	valveenabled	valveenable	VERB
eurjchem-2654	389	24	sample	sample	NOUN
eurjchem-2654	389	25	preparation	preparation	NOUN
eurjchem-2654	389	26	and	and	CCONJ
eurjchem-2654	389	27	rna	rna	NOUN
eurjchem-2654	389	28	amplification	amplification	NOUN
eurjchem-2654	389	29	in	in	ADP
eurjchem-2654	389	30	a	a	DET
eurjchem-2654	389	31	coffee	coffee	NOUN
eurjchem-2654	389	32	mug	mug	NOUN
eurjchem-2654	389	33	for	for	ADP
eurjchem-2654	389	34	zika	zika	X
eurjchem-2654	389	35	virus	virus	NOUN
eurjchem-2654	389	36	detection	detection	NOUN
eurjchem-2654	389	37	.	.	PUNCT
eurjchem-2654	390	1	angew	angew	PROPN
eurjchem-2654	390	2	chem	chem	PROPN
eurjchem-2654	390	3	int	int	PROPN
eurjchem-2654	390	4	ed	ed	NOUN
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eurjchem-2654	390	6	,	,	PUNCT
eurjchem-2654	390	7	57	57	NUM
eurjchem-2654	390	8	(	(	PUNCT
eurjchem-2654	390	9	52	52	NUM
eurjchem-2654	390	10	)	)	PUNCT
eurjchem-2654	390	11	,	,	PUNCT
eurjchem-2654	390	12	17211	17211	NUM
eurjchem-2654	390	13	–	–	PUNCT
eurjchem-2654	390	14	17214	17214	NUM
eurjchem-2654	390	15	.	.	PUNCT
eurjchem-2654	391	1	[	[	X
eurjchem-2654	391	2	13	13	NUM
eurjchem-2654	391	3	]	]	PUNCT
eurjchem-2654	391	4	.	.	PUNCT
eurjchem-2654	392	1	gupta	gupta	PROPN
eurjchem-2654	392	2	,	,	PUNCT
eurjchem-2654	392	3	g.	g.	PROPN
eurjchem-2654	392	4	;	;	PUNCT
eurjchem-2654	392	5	shah	shah	NOUN
eurjchem-2654	392	6	,	,	PUNCT
eurjchem-2654	392	7	y.	y.	PROPN
eurjchem-2654	392	8	;	;	PUNCT
eurjchem-2654	392	9	poudel	poudel	PROPN
eurjchem-2654	392	10	,	,	PUNCT
eurjchem-2654	392	11	a.	a.	NOUN
eurjchem-2654	392	12	;	;	PUNCT
eurjchem-2654	392	13	pun	pun	PROPN
eurjchem-2654	392	14	,	,	PUNCT
eurjchem-2654	392	15	r.	r.	PROPN
eurjchem-2654	392	16	;	;	PUNCT
eurjchem-2654	392	17	pant	pant	NOUN
eurjchem-2654	392	18	,	,	PUNCT
eurjchem-2654	392	19	k.	k.	PROPN
eurjchem-2654	392	20	;	;	PUNCT
eurjchem-2654	392	21	kshetri	kshetri	PROPN
eurjchem-2654	392	22	,	,	PUNCT
eurjchem-2654	392	23	r.	r.	PROPN
eurjchem-2654	392	24	;	;	PUNCT
eurjchem-2654	392	25	pandey	pandey	PROPN
eurjchem-2654	392	26	,	,	PUNCT
eurjchem-2654	392	27	k.	k.	PROPN
eurjchem-2654	392	28	;	;	PUNCT
eurjchem-2654	392	29	pandey	pandey	PROPN
eurjchem-2654	392	30	,	,	PUNCT
eurjchem-2654	392	31	b.	b.	PROPN
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eurjchem-2654	392	35	study	study	NOUN
eurjchem-2654	392	36	of	of	ADP
eurjchem-2654	392	37	dengue	dengue	NOUN
eurjchem-2654	392	38	viruses	virus	NOUN
eurjchem-2654	392	39	in	in	ADP
eurjchem-2654	392	40	different	different	ADJ
eurjchem-2654	392	41	hospitals	hospital	NOUN
eurjchem-2654	392	42	of	of	ADP
eurjchem-2654	392	43	nepal	nepal	NOUN
eurjchem-2654	392	44	.	.	PUNCT
eurjchem-2654	393	1	nep	nep	PROPN
eurjchem-2654	393	2	j.	j.	PROPN
eurjchem-2654	393	3	med	med	PROPN
eurjchem-2654	393	4	sci	sci	PROPN
eurjchem-2654	393	5	2013	2013	NUM
eurjchem-2654	393	6	,	,	PUNCT
eurjchem-2654	393	7	2	2	NUM
eurjchem-2654	393	8	(	(	PUNCT
eurjchem-2654	393	9	1	1	NUM
eurjchem-2654	393	10	)	)	PUNCT
eurjchem-2654	393	11	,	,	PUNCT
eurjchem-2654	393	12	20–25	20–25	NUM
eurjchem-2654	393	13	.	.	PUNCT
eurjchem-2654	394	1	[	[	X
eurjchem-2654	394	2	14	14	NUM
eurjchem-2654	394	3	]	]	PUNCT
eurjchem-2654	394	4	.	.	PUNCT
eurjchem-2654	395	1	noorbakhsh	noorbakhsh	PROPN
eurjchem-2654	395	2	,	,	PUNCT
eurjchem-2654	395	3	f.	f.	PROPN
eurjchem-2654	395	4	;	;	PUNCT
eurjchem-2654	395	5	abdolmohammadi	abdolmohammadi	PROPN
eurjchem-2654	395	6	,	,	PUNCT
eurjchem-2654	395	7	k.	k.	PROPN
eurjchem-2654	395	8	;	;	PUNCT
eurjchem-2654	395	9	fatahi	fatahi	PROPN
eurjchem-2654	395	10	,	,	PUNCT
eurjchem-2654	395	11	y.	y.	PROPN
eurjchem-2654	395	12	;	;	PUNCT
eurjchem-2654	395	13	dalili	dalili	PROPN
eurjchem-2654	395	14	,	,	PUNCT
eurjchem-2654	395	15	h.	h.	PROPN
eurjchem-2654	395	16	;	;	PUNCT
eurjchem-2654	395	17	rasoolinejad	rasoolinejad	NOUN
eurjchem-2654	395	18	,	,	PUNCT
eurjchem-2654	395	19	m.	m.	NOUN
eurjchem-2654	395	20	;	;	PUNCT
eurjchem-2654	395	21	rezaei	rezaei	PROPN
eurjchem-2654	395	22	,	,	PUNCT
eurjchem-2654	395	23	f.	f.	PROPN
eurjchem-2654	395	24	;	;	PUNCT
eurjchem-2654	395	25	salehi	salehi	NOUN
eurjchem-2654	395	26	-	-	PUNCT
eurjchem-2654	395	27	vaziri	vaziri	NOUN
eurjchem-2654	395	28	,	,	PUNCT
eurjchem-2654	395	29	m.	m.	NOUN
eurjchem-2654	395	30	;	;	PUNCT
eurjchem-2654	395	31	shafiei	shafiei	PROPN
eurjchem-2654	395	32	-	-	PUNCT
eurjchem-2654	395	33	jandaghi	jandaghi	PROPN
eurjchem-2654	395	34	,	,	PUNCT
eurjchem-2654	395	35	n.	n.	PROPN
eurjchem-2654	395	36	z.	z.	PROPN
eurjchem-2654	395	37	;	;	PUNCT
eurjchem-2654	395	38	gooshki	gooshki	PROPN
eurjchem-2654	395	39	,	,	PUNCT
eurjchem-2654	395	40	e.	e.	PROPN
eurjchem-2654	395	41	s.	s.	PROPN
eurjchem-2654	395	42	;	;	PUNCT
eurjchem-2654	395	43	zaim	zaim	PROPN
eurjchem-2654	395	44	,	,	PUNCT
eurjchem-2654	395	45	m.	m.	NOUN
eurjchem-2654	395	46	;	;	PUNCT
eurjchem-2654	395	47	nicknam	nicknam	PROPN
eurjchem-2654	395	48	,	,	PUNCT
eurjchem-2654	395	49	m.	m.	NOUN
eurjchem-2654	395	50	h.	h.	PROPN
eurjchem-2654	395	51	zika	zika	PROPN
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eurjchem-2654	395	53	infection	infection	NOUN
eurjchem-2654	395	54	,	,	PUNCT
eurjchem-2654	395	55	basic	basic	ADJ
eurjchem-2654	395	56	and	and	CCONJ
eurjchem-2654	395	57	clinical	clinical	ADJ
eurjchem-2654	395	58	aspects	aspect	NOUN
eurjchem-2654	395	59	:	:	PUNCT
eurjchem-2654	395	60	a	a	DET
eurjchem-2654	395	61	review	review	NOUN
eurjchem-2654	395	62	article	article	NOUN
eurjchem-2654	395	63	.	.	PUNCT
eurjchem-2654	396	1	iran	iran	PROPN
eurjchem-2654	396	2	.	.	PUNCT
eurjchem-2654	397	1	j.	j.	PROPN
eurjchem-2654	397	2	public	public	PROPN
eurjchem-2654	397	3	health	health	PROPN
eurjchem-2654	397	4	2019	2019	NUM
eurjchem-2654	397	5	,	,	PUNCT
eurjchem-2654	397	6	48	48	NUM
eurjchem-2654	397	7	,	,	PUNCT
eurjchem-2654	397	8	20	20	NUM
eurjchem-2654	397	9	–	–	PUNCT
eurjchem-2654	397	10	31	31	NUM
eurjchem-2654	397	11	.	.	PUNCT
eurjchem-2654	398	1	[	[	X
eurjchem-2654	398	2	15	15	NUM
eurjchem-2654	398	3	]	]	PUNCT
eurjchem-2654	398	4	.	.	PUNCT
eurjchem-2654	399	1	bharadwaj	bharadwaj	PROPN
eurjchem-2654	399	2	,	,	PUNCT
eurjchem-2654	399	3	s.	s.	PROPN
eurjchem-2654	399	4	;	;	PUNCT
eurjchem-2654	399	5	rao	rao	PROPN
eurjchem-2654	399	6	,	,	PUNCT
eurjchem-2654	399	7	a.	a.	PROPN
eurjchem-2654	399	8	k.	k.	PROPN
eurjchem-2654	399	9	;	;	PUNCT
eurjchem-2654	399	10	dwivedi	dwivedi	PROPN
eurjchem-2654	399	11	,	,	PUNCT
eurjchem-2654	399	12	v.	v.	PROPN
eurjchem-2654	399	13	d.	d.	PROPN
eurjchem-2654	399	14	;	;	PUNCT
eurjchem-2654	399	15	mishra	mishra	PROPN
eurjchem-2654	399	16	,	,	PUNCT
eurjchem-2654	399	17	s.	s.	PROPN
eurjchem-2654	399	18	k.	k.	PROPN
eurjchem-2654	399	19	;	;	PUNCT
eurjchem-2654	399	20	yadava	yadava	NUM
eurjchem-2654	399	21	,	,	PUNCT
eurjchem-2654	399	22	u.	u.	PROPN
eurjchem-2654	399	23	structure	structure	NOUN
eurjchem-2654	399	24	-	-	PUNCT
eurjchem-2654	399	25	based	base	VERB
eurjchem-2654	399	26	screening	screening	NOUN
eurjchem-2654	399	27	and	and	CCONJ
eurjchem-2654	399	28	validation	validation	NOUN
eurjchem-2654	399	29	of	of	ADP
eurjchem-2654	399	30	bioactive	bioactive	ADJ
eurjchem-2654	399	31	compounds	compound	NOUN
eurjchem-2654	399	32	as	as	ADP
eurjchem-2654	399	33	zika	zika	X
eurjchem-2654	399	34	virus	virus	NOUN
eurjchem-2654	399	35	methyltransferase	methyltransferase	NOUN
eurjchem-2654	399	36	(	(	PUNCT
eurjchem-2654	399	37	mtase	mtase	NOUN
eurjchem-2654	399	38	)	)	PUNCT
eurjchem-2654	399	39	inhibitors	inhibitor	NOUN
eurjchem-2654	399	40	through	through	ADP
eurjchem-2654	399	41	firstprinciple	firstprinciple	ADJ
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eurjchem-2654	399	43	functional	functional	ADJ
eurjchem-2654	399	44	theory	theory	NOUN
eurjchem-2654	399	45	,	,	PUNCT
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eurjchem-2654	399	47	molecular	molecular	ADJ
eurjchem-2654	399	48	simulation	simulation	NOUN
eurjchem-2654	399	49	and	and	CCONJ
eurjchem-2654	399	50	qm	qm	PROPN
eurjchem-2654	399	51	/	/	SYM
eurjchem-2654	399	52	mm	mm	PROPN
eurjchem-2654	399	53	affinity	affinity	NOUN
eurjchem-2654	399	54	estimation	estimation	NOUN
eurjchem-2654	399	55	.	.	PUNCT
eurjchem-2654	400	1	j.	j.	PROPN
eurjchem-2654	400	2	biomol	biomol	PROPN
eurjchem-2654	400	3	.	.	PUNCT
eurjchem-2654	400	4	struct	struct	NOUN
eurjchem-2654	400	5	.	.	PUNCT
eurjchem-2654	401	1	dyn	dyn	NOUN
eurjchem-2654	401	2	.	.	PUNCT
eurjchem-2654	402	1	2020	2020	NUM
eurjchem-2654	402	2	,	,	PUNCT
eurjchem-2654	402	3	39	39	NUM
eurjchem-2654	402	4	(	(	PUNCT
eurjchem-2654	402	5	7	7	NUM
eurjchem-2654	402	6	)	)	PUNCT
eurjchem-2654	402	7	,	,	PUNCT
eurjchem-2654	402	8	2338	2338	NUM
eurjchem-2654	402	9	–	–	PUNCT
eurjchem-2654	402	10	2351	2351	NUM
eurjchem-2654	402	11	.	.	PUNCT
eurjchem-2654	403	1	[	[	X
eurjchem-2654	403	2	16	16	NUM
eurjchem-2654	403	3	]	]	PUNCT
eurjchem-2654	403	4	.	.	PUNCT
eurjchem-2654	404	1	kurosaki	kurosaki	PROPN
eurjchem-2654	404	2	,	,	PUNCT
eurjchem-2654	404	3	y.	y.	PROPN
eurjchem-2654	404	4	;	;	PUNCT
eurjchem-2654	404	5	martins	martin	NOUN
eurjchem-2654	404	6	,	,	PUNCT
eurjchem-2654	404	7	d.	d.	PROPN
eurjchem-2654	404	8	b.	b.	PROPN
eurjchem-2654	404	9	;	;	PUNCT
eurjchem-2654	404	10	kimura	kimura	NOUN
eurjchem-2654	404	11	,	,	PUNCT
eurjchem-2654	404	12	m.	m.	NOUN
eurjchem-2654	404	13	;	;	PUNCT
eurjchem-2654	404	14	catena	catena	PROPN
eurjchem-2654	404	15	,	,	PUNCT
eurjchem-2654	404	16	a.	a.	PROPN
eurjchem-2654	404	17	d.	d.	PROPN
eurjchem-2654	404	18	;	;	PUNCT
eurjchem-2654	404	19	borba	borba	PROPN
eurjchem-2654	404	20	,	,	PUNCT
eurjchem-2654	404	21	m.	m.	NOUN
eurjchem-2654	404	22	a.	a.	PROPN
eurjchem-2654	404	23	;	;	PUNCT
eurjchem-2654	404	24	mattos	mattos	PROPN
eurjchem-2654	404	25	,	,	PUNCT
eurjchem-2654	404	26	s.	s.	PROPN
eurjchem-2654	404	27	d.	d.	PROPN
eurjchem-2654	404	28	;	;	PUNCT
eurjchem-2654	404	29	abe	abe	PROPN
eurjchem-2654	404	30	,	,	PUNCT
eurjchem-2654	404	31	h.	h.	PROPN
eurjchem-2654	404	32	;	;	PUNCT
eurjchem-2654	404	33	yoshikawa	yoshikawa	PROPN
eurjchem-2654	404	34	,	,	PUNCT
eurjchem-2654	404	35	r.	r.	PROPN
eurjchem-2654	404	36	;	;	PUNCT
eurjchem-2654	404	37	de	de	PROPN
eurjchem-2654	404	38	lima	lima	PROPN
eurjchem-2654	404	39	filho	filho	PROPN
eurjchem-2654	404	40	,	,	PUNCT
eurjchem-2654	404	41	j.	j.	PROPN
eurjchem-2654	404	42	l.	l.	PROPN
eurjchem-2654	404	43	;	;	PUNCT
eurjchem-2654	404	44	yasuda	yasuda	PROPN
eurjchem-2654	404	45	,	,	PUNCT
eurjchem-2654	404	46	j.	j.	PROPN
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eurjchem-2654	404	56	for	for	ADP
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eurjchem-2654	404	59	infection	infection	NOUN
eurjchem-2654	404	60	by	by	ADP
eurjchem-2654	404	61	reverse	reverse	ADJ
eurjchem-2654	404	62	transcription	transcription	NOUN
eurjchem-2654	404	63	loop	loop	NOUN
eurjchem-2654	404	64	-	-	PUNCT
eurjchem-2654	404	65	mediated	mediate	VERB
eurjchem-2654	404	66	isothermal	isothermal	ADJ
eurjchem-2654	404	67	amplification	amplification	NOUN
eurjchem-2654	404	68	.	.	PUNCT
eurjchem-2654	405	1	sci	sci	PROPN
eurjchem-2654	405	2	rep	rep	PROPN
eurjchem-2654	405	3	2017	2017	NUM
eurjchem-2654	405	4	,	,	PUNCT
eurjchem-2654	405	5	7	7	NUM
eurjchem-2654	405	6	(	(	PUNCT
eurjchem-2654	405	7	1	1	NUM
eurjchem-2654	405	8	)	)	PUNCT
eurjchem-2654	405	9	,	,	PUNCT
eurjchem-2654	405	10	13503	13503	NUM
eurjchem-2654	405	11	https://doi.org/10.1038/s41598–017–13836–9	https://doi.org/10.1038/s41598–017–13836–9	PROPN
eurjchem-2654	405	12	.	.	PUNCT
eurjchem-2654	406	1	[	[	X
eurjchem-2654	406	2	17	17	NUM
eurjchem-2654	406	3	]	]	PUNCT
eurjchem-2654	406	4	.	.	PUNCT
eurjchem-2654	406	5	l'huillier	l'huillier	PROPN
eurjchem-2654	406	6	,	,	PUNCT
eurjchem-2654	406	7	a.	a.	NOUN
eurjchem-2654	406	8	g.	g.	PROPN
eurjchem-2654	406	9	;	;	PUNCT
eurjchem-2654	406	10	lombos	lombos	PROPN
eurjchem-2654	406	11	,	,	PUNCT
eurjchem-2654	406	12	e.	e.	PROPN
eurjchem-2654	406	13	;	;	PUNCT
eurjchem-2654	406	14	tang	tang	PROPN
eurjchem-2654	406	15	,	,	PUNCT
eurjchem-2654	406	16	e.	e.	PROPN
eurjchem-2654	406	17	;	;	PUNCT
eurjchem-2654	406	18	perusini	perusini	PROPN
eurjchem-2654	406	19	,	,	PUNCT
eurjchem-2654	406	20	s.	s.	PROPN
eurjchem-2654	406	21	;	;	PUNCT
eurjchem-2654	406	22	eshaghi	eshaghi	PROPN
eurjchem-2654	406	23	,	,	PUNCT
eurjchem-2654	406	24	a.	a.	NOUN
eurjchem-2654	406	25	;	;	PUNCT
eurjchem-2654	406	26	nagra	nagra	PROPN
eurjchem-2654	406	27	,	,	PUNCT
eurjchem-2654	406	28	s.	s.	PROPN
eurjchem-2654	406	29	;	;	PUNCT
eurjchem-2654	406	30	frantz	frantz	PROPN
eurjchem-2654	406	31	,	,	PUNCT
eurjchem-2654	406	32	c.	c.	NOUN
eurjchem-2654	406	33	;	;	PUNCT
eurjchem-2654	406	34	olsha	olsha	PROPN
eurjchem-2654	406	35	,	,	PUNCT
eurjchem-2654	406	36	r.	r.	PROPN
eurjchem-2654	406	37	;	;	PUNCT
eurjchem-2654	406	38	kristjanson	kristjanson	PROPN
eurjchem-2654	406	39	,	,	PUNCT
eurjchem-2654	406	40	e.	e.	PROPN
eurjchem-2654	406	41	;	;	PUNCT
eurjchem-2654	406	42	dimitrova	dimitrova	PROPN
eurjchem-2654	406	43	,	,	PUNCT
eurjchem-2654	406	44	k.	k.	PROPN
eurjchem-2654	406	45	;	;	PUNCT
eurjchem-2654	406	46	safronetz	safronetz	PROPN
eurjchem-2654	406	47	,	,	PUNCT
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eurjchem-2654	406	49	;	;	PUNCT
eurjchem-2654	406	50	drebot	drebot	PROPN
eurjchem-2654	406	51	,	,	PUNCT
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eurjchem-2654	406	53	;	;	PUNCT
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eurjchem-2654	406	55	,	,	PUNCT
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eurjchem-2654	406	62	realstar	realstar	PROPN
eurjchem-2654	406	63	zika	zika	X
eurjchem-2654	406	64	virus	virus	NOUN
eurjchem-2654	406	65	reverse	reverse	VERB
eurjchem-2654	406	66	transcription	transcription	NOUN
eurjchem-2654	406	67	-	-	PUNCT
eurjchem-2654	406	68	pcr	pcr	NOUN
eurjchem-2654	406	69	test	test	NOUN
eurjchem-2654	406	70	kit	kit	NOUN
eurjchem-2654	406	71	for	for	ADP
eurjchem-2654	406	72	zika	zika	X
eurjchem-2654	406	73	virus	virus	NOUN
eurjchem-2654	406	74	pcr	pcr	PROPN
eurjchem-2654	406	75	testing	testing	NOUN
eurjchem-2654	406	76	.	.	PUNCT
eurjchem-2654	407	1	j.	j.	PROPN
eurjchem-2654	407	2	clin	clin	PROPN
eurjchem-2654	407	3	microbiol	microbiol	PROPN
eurjchem-2654	407	4	2017	2017	NUM
eurjchem-2654	407	5	,	,	PUNCT
eurjchem-2654	407	6	55	55	NUM
eurjchem-2654	407	7	(	(	PUNCT
eurjchem-2654	407	8	5	5	NUM
eurjchem-2654	407	9	)	)	PUNCT
eurjchem-2654	407	10	,	,	PUNCT
eurjchem-2654	407	11	1576–1584	1576–1584	NUM
eurjchem-2654	407	12	.	.	PUNCT
eurjchem-2654	408	1	[	[	X
eurjchem-2654	408	2	18	18	NUM
eurjchem-2654	408	3	]	]	PUNCT
eurjchem-2654	408	4	.	.	PUNCT
eurjchem-2654	409	1	quanquin	quanquin	PROPN
eurjchem-2654	409	2	,	,	PUNCT
eurjchem-2654	409	3	n.	n.	PROPN
eurjchem-2654	409	4	;	;	PUNCT
eurjchem-2654	409	5	wang	wang	PROPN
eurjchem-2654	409	6	,	,	PUNCT
eurjchem-2654	409	7	l.	l.	PROPN
eurjchem-2654	409	8	;	;	PUNCT
eurjchem-2654	409	9	cheng	cheng	PROPN
eurjchem-2654	409	10	,	,	PUNCT
eurjchem-2654	409	11	g.	g.	PROPN
eurjchem-2654	409	12	potential	potential	NOUN
eurjchem-2654	409	13	for	for	ADP
eurjchem-2654	409	14	treatment	treatment	NOUN
eurjchem-2654	409	15	and	and	CCONJ
eurjchem-2654	409	16	a	a	DET
eurjchem-2654	409	17	zika	zika	X
eurjchem-2654	409	18	virus	virus	NOUN
eurjchem-2654	409	19	vaccine	vaccine	NOUN
eurjchem-2654	409	20	.	.	PUNCT
eurjchem-2654	410	1	curr	curr	PROPN
eurjchem-2654	410	2	.	.	PUNCT
eurjchem-2654	411	1	opin	opin	NOUN
eurjchem-2654	411	2	.	.	PUNCT
eurjchem-2654	412	1	pediatr	pediatr	PROPN
eurjchem-2654	412	2	.	.	PUNCT
eurjchem-2654	412	3	2017	2017	NUM
eurjchem-2654	412	4	,	,	PUNCT
eurjchem-2654	412	5	29	29	NUM
eurjchem-2654	412	6	(	(	PUNCT
eurjchem-2654	412	7	1	1	NUM
eurjchem-2654	412	8	)	)	PUNCT
eurjchem-2654	412	9	,	,	PUNCT
eurjchem-2654	412	10	114–121	114–121	NUM
eurjchem-2654	412	11	.	.	PUNCT
eurjchem-2654	413	1	[	[	X
eurjchem-2654	413	2	19	19	NUM
eurjchem-2654	413	3	]	]	PUNCT
eurjchem-2654	413	4	.	.	PUNCT
eurjchem-2654	414	1	yadava	yadava	PROPN
eurjchem-2654	414	2	,	,	PUNCT
eurjchem-2654	414	3	u.	u.	PROPN
eurjchem-2654	414	4	;	;	PUNCT
eurjchem-2654	414	5	gupta	gupta	PROPN
eurjchem-2654	414	6	,	,	PUNCT
eurjchem-2654	414	7	d.	d.	PROPN
eurjchem-2654	414	8	k.	k.	PROPN
eurjchem-2654	414	9	;	;	PUNCT
eurjchem-2654	414	10	roychoudhury	roychoudhury	NOUN
eurjchem-2654	414	11	,	,	PUNCT
eurjchem-2654	414	12	m.	m.	NOUN
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eurjchem-2654	414	15	on	on	ADP
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eurjchem-2654	414	18	and	and	CCONJ
eurjchem-2654	414	19	ir	ir	PROPN
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eurjchem-2654	414	22	4	4	NUM
eurjchem-2654	414	23	-	-	PUNCT
eurjchem-2654	414	24	n	n	CCONJ
eurjchem-2654	414	25	-	-	PUNCT
eurjchem-2654	414	26	nonyl-4′cyanobiphenyl	nonyl-4′cyanobiphenyl	NOUN
eurjchem-2654	414	27	in	in	ADP
eurjchem-2654	414	28	light	light	NOUN
eurjchem-2654	414	29	of	of	ADP
eurjchem-2654	414	30	experimental	experimental	ADJ
eurjchem-2654	414	31	results	result	NOUN
eurjchem-2654	414	32	.	.	PUNCT
eurjchem-2654	415	1	j.	j.	PROPN
eurjchem-2654	415	2	mol	mol	PROPN
eurjchem-2654	415	3	.	.	PROPN
eurjchem-2654	415	4	liq	liq	PROPN
eurjchem-2654	415	5	.	.	PUNCT
eurjchem-2654	416	1	2010	2010	NUM
eurjchem-2654	416	2	,	,	PUNCT
eurjchem-2654	416	3	156	156	NUM
eurjchem-2654	416	4	(	(	PUNCT
eurjchem-2654	416	5	2	2	NUM
eurjchem-2654	416	6	-	-	SYM
eurjchem-2654	416	7	3	3	NUM
eurjchem-2654	416	8	)	)	PUNCT
eurjchem-2654	416	9	,	,	PUNCT
eurjchem-2654	416	10	187–190	187–190	NUM
eurjchem-2654	416	11	.	.	PUNCT
eurjchem-2654	417	1	[	[	X
eurjchem-2654	417	2	20	20	NUM
eurjchem-2654	417	3	]	]	PUNCT
eurjchem-2654	417	4	.	.	PUNCT
eurjchem-2654	417	5	shukla	shukla	PROPN
eurjchem-2654	417	6	,	,	PUNCT
eurjchem-2654	417	7	b.	b.	PROPN
eurjchem-2654	417	8	k.	k.	PROPN
eurjchem-2654	417	9	;	;	PUNCT
eurjchem-2654	417	10	yadava	yadava	PROPN
eurjchem-2654	417	11	,	,	PUNCT
eurjchem-2654	417	12	u.	u.	PROPN
eurjchem-2654	417	13	;	;	PUNCT
eurjchem-2654	417	14	roychoudhury	roychoudhury	NOUN
eurjchem-2654	417	15	,	,	PUNCT
eurjchem-2654	417	16	m.	m.	NOUN
eurjchem-2654	417	17	theoretical	theoretical	ADJ
eurjchem-2654	417	18	explorations	exploration	NOUN
eurjchem-2654	417	19	on	on	ADP
eurjchem-2654	417	20	the	the	DET
eurjchem-2654	417	21	molecular	molecular	ADJ
eurjchem-2654	417	22	structure	structure	NOUN
eurjchem-2654	417	23	and	and	CCONJ
eurjchem-2654	417	24	ir	ir	PROPN
eurjchem-2654	417	25	frequencies	frequency	NOUN
eurjchem-2654	417	26	of	of	ADP
eurjchem-2654	417	27	3	3	NUM
eurjchem-2654	417	28	-	-	PUNCT
eurjchem-2654	417	29	phenyl-1	phenyl-1	NUM
eurjchem-2654	417	30	-	-	PUNCT
eurjchem-2654	417	31	tosyl-1hpyrazolo[3,4	tosyl-1hpyrazolo[3,4	NOUN
eurjchem-2654	417	32	-	-	PUNCT
eurjchem-2654	417	33	d]pyrimidin-4	d]pyrimidin-4	NOUN
eurjchem-2654	417	34	-	-	PUNCT
eurjchem-2654	417	35	amine	amine	NOUN
eurjchem-2654	417	36	in	in	ADP
eurjchem-2654	417	37	view	view	NOUN
eurjchem-2654	417	38	of	of	ADP
eurjchem-2654	417	39	experimental	experimental	ADJ
eurjchem-2654	417	40	results	result	NOUN
eurjchem-2654	417	41	.	.	PUNCT
eurjchem-2654	418	1	j.	j.	PROPN
eurjchem-2654	418	2	mol	mol	PROPN
eurjchem-2654	418	3	.	.	PROPN
eurjchem-2654	418	4	liq	liq	PROPN
eurjchem-2654	418	5	.	.	PUNCT
eurjchem-2654	419	1	2015	2015	NUM
eurjchem-2654	419	2	,	,	PUNCT
eurjchem-2654	419	3	212	212	NUM
eurjchem-2654	419	4	,	,	PUNCT
eurjchem-2654	419	5	325–330	325–330	NUM
eurjchem-2654	419	6	.	.	PUNCT
eurjchem-2654	420	1	[	[	X
eurjchem-2654	420	2	21	21	NUM
eurjchem-2654	420	3	]	]	PUNCT
eurjchem-2654	420	4	.	.	PUNCT
eurjchem-2654	421	1	chattaraj	chattaraj	PROPN
eurjchem-2654	421	2	,	,	PUNCT
eurjchem-2654	421	3	p.	p.	PROPN
eurjchem-2654	421	4	k.	k.	PROPN
eurjchem-2654	421	5	;	;	PUNCT
eurjchem-2654	422	1	poddar	poddar	ADV
eurjchem-2654	422	2	,	,	PUNCT
eurjchem-2654	422	3	a.	a.	NOUN
eurjchem-2654	422	4	molecular	molecular	ADJ
eurjchem-2654	422	5	reactivity	reactivity	NOUN
eurjchem-2654	422	6	in	in	ADP
eurjchem-2654	422	7	the	the	DET
eurjchem-2654	422	8	ground	ground	NOUN
eurjchem-2654	422	9	and	and	CCONJ
eurjchem-2654	422	10	excited	excited	ADJ
eurjchem-2654	422	11	electronic	electronic	ADJ
eurjchem-2654	422	12	states	state	NOUN
eurjchem-2654	422	13	through	through	ADP
eurjchem-2654	422	14	density	density	NOUN
eurjchem-2654	422	15	-	-	PUNCT
eurjchem-2654	422	16	dependent	dependent	ADJ
eurjchem-2654	422	17	local	local	ADJ
eurjchem-2654	422	18	and	and	CCONJ
eurjchem-2654	422	19	global	global	ADJ
eurjchem-2654	422	20	reactivity	reactivity	NOUN
eurjchem-2654	422	21	parameters	parameter	NOUN
eurjchem-2654	422	22	.	.	PUNCT
eurjchem-2654	423	1	j.	j.	PROPN
eurjchem-2654	423	2	phys	phys	PROPN
eurjchem-2654	423	3	.	.	PUNCT
eurjchem-2654	424	1	chem	chem	PROPN
eurjchem-2654	424	2	.	.	PUNCT
eurjchem-2654	425	1	a.	a.	NOUN
eurjchem-2654	425	2	1999	1999	NUM
eurjchem-2654	425	3	,	,	PUNCT
eurjchem-2654	425	4	103	103	NUM
eurjchem-2654	425	5	(	(	PUNCT
eurjchem-2654	425	6	43	43	NUM
eurjchem-2654	425	7	)	)	PUNCT
eurjchem-2654	425	8	,	,	PUNCT
eurjchem-2654	425	9	8691–8699	8691–8699	NUM
eurjchem-2654	425	10	.	.	PUNCT
eurjchem-2654	426	1	[	[	X
eurjchem-2654	426	2	22	22	NUM
eurjchem-2654	426	3	]	]	PUNCT
eurjchem-2654	426	4	.	.	PUNCT
eurjchem-2654	427	1	yadava	yadava	PROPN
eurjchem-2654	427	2	,	,	PUNCT
eurjchem-2654	427	3	u.	u.	PROPN
eurjchem-2654	427	4	;	;	PUNCT
eurjchem-2654	427	5	gupta	gupta	PROPN
eurjchem-2654	427	6	,	,	PUNCT
eurjchem-2654	427	7	h.	h.	PROPN
eurjchem-2654	427	8	;	;	PUNCT
eurjchem-2654	427	9	roychoudhury	roychoudhury	NOUN
eurjchem-2654	427	10	,	,	PUNCT
eurjchem-2654	427	11	m.	m.	NOUN
eurjchem-2654	427	12	a	a	DET
eurjchem-2654	427	13	comparison	comparison	NOUN
eurjchem-2654	427	14	of	of	ADP
eurjchem-2654	427	15	crystallographic	crystallographic	ADJ
eurjchem-2654	427	16	and	and	CCONJ
eurjchem-2654	427	17	dft	dft	PROPN
eurjchem-2654	427	18	optimized	optimize	VERB
eurjchem-2654	427	19	geometries	geometry	NOUN
eurjchem-2654	427	20	on	on	ADP
eurjchem-2654	427	21	two	two	NUM
eurjchem-2654	427	22	taxane	taxane	NOUN
eurjchem-2654	427	23	diterpenoids	diterpenoid	NOUN
eurjchem-2654	427	24	and	and	CCONJ
eurjchem-2654	427	25	docking	dock	VERB
eurjchem-2654	427	26	studies	study	NOUN
eurjchem-2654	427	27	with	with	ADP
eurjchem-2654	427	28	phospholipase	phospholipase	PROPN
eurjchem-2654	427	29	a2	a2	PROPN
eurjchem-2654	427	30	.	.	PUNCT
eurjchem-2654	428	1	med	med	PROPN
eurjchem-2654	428	2	chem	chem	NOUN
eurjchem-2654	428	3	res	re	NOUN
eurjchem-2654	428	4	2011	2011	NUM
eurjchem-2654	428	5	,	,	PUNCT
eurjchem-2654	428	6	21	21	NUM
eurjchem-2654	428	7	(	(	PUNCT
eurjchem-2654	428	8	9	9	NUM
eurjchem-2654	428	9	)	)	PUNCT
eurjchem-2654	428	10	,	,	PUNCT
eurjchem-2654	428	11	2162–2168	2162–2168	NUM
eurjchem-2654	428	12	.	.	PUNCT
eurjchem-2654	429	1	[	[	X
eurjchem-2654	429	2	23	23	NUM
eurjchem-2654	429	3	]	]	PUNCT
eurjchem-2654	429	4	.	.	PUNCT
eurjchem-2654	430	1	zakaria	zakaria	PROPN
eurjchem-2654	430	2	,	,	PUNCT
eurjchem-2654	430	3	m.	m.	PROPN
eurjchem-2654	430	4	k.	k.	PROPN
eurjchem-2654	430	5	;	;	PUNCT
eurjchem-2654	430	6	carletti	carletti	PROPN
eurjchem-2654	430	7	,	,	PUNCT
eurjchem-2654	430	8	t.	t.	PROPN
eurjchem-2654	430	9	;	;	PUNCT
eurjchem-2654	430	10	marcello	marcello	PROPN
eurjchem-2654	430	11	,	,	PUNCT
eurjchem-2654	430	12	a.	a.	NOUN
eurjchem-2654	430	13	cellular	cellular	ADJ
eurjchem-2654	430	14	targets	target	NOUN
eurjchem-2654	430	15	for	for	ADP
eurjchem-2654	430	16	the	the	DET
eurjchem-2654	430	17	treatment	treatment	NOUN
eurjchem-2654	430	18	of	of	ADP
eurjchem-2654	430	19	flavivirus	flavivirus	ADJ
eurjchem-2654	430	20	infections	infection	NOUN
eurjchem-2654	430	21	.	.	PUNCT
eurjchem-2654	431	1	front	front	ADJ
eurjchem-2654	431	2	.	.	PUNCT
eurjchem-2654	432	1	cell	cell	NOUN
eurjchem-2654	432	2	.	.	PUNCT
eurjchem-2654	433	1	infect	infect	VERB
eurjchem-2654	433	2	.	.	PUNCT
eurjchem-2654	434	1	microbiol	microbiol	PROPN
eurjchem-2654	434	2	.	.	PUNCT
eurjchem-2654	435	1	2018	2018	NUM
eurjchem-2654	435	2	,	,	PUNCT
eurjchem-2654	435	3	8	8	NUM
eurjchem-2654	435	4	,	,	PUNCT
eurjchem-2654	435	5	398	398	NUM
eurjchem-2654	435	6	https://doi.org/10.3389/fcimb.2018.00398	https://doi.org/10.3389/fcimb.2018.00398	PROPN
eurjchem-2654	435	7	.	.	PUNCT
eurjchem-2654	436	1	[	[	X
eurjchem-2654	436	2	24	24	NUM
eurjchem-2654	436	3	]	]	PUNCT
eurjchem-2654	436	4	.	.	PUNCT
eurjchem-2654	437	1	chuang	chuang	PROPN
eurjchem-2654	437	2	,	,	PUNCT
eurjchem-2654	437	3	f.	f.	PROPN
eurjchem-2654	437	4	;	;	PUNCT
eurjchem-2654	437	5	liao	liao	PROPN
eurjchem-2654	437	6	,	,	PUNCT
eurjchem-2654	437	7	c.	c.	PROPN
eurjchem-2654	437	8	;	;	PUNCT
eurjchem-2654	437	9	hu	hu	PROPN
eurjchem-2654	437	10	,	,	PUNCT
eurjchem-2654	437	11	m.	m.	NOUN
eurjchem-2654	437	12	;	;	PUNCT
eurjchem-2654	437	13	chiu	chiu	PROPN
eurjchem-2654	437	14	,	,	PUNCT
eurjchem-2654	437	15	y.	y.	PROPN
eurjchem-2654	437	16	;	;	PUNCT
eurjchem-2654	437	17	lee	lee	PROPN
eurjchem-2654	437	18	,	,	PUNCT
eurjchem-2654	437	19	a.	a.	PROPN
eurjchem-2654	437	20	;	;	PUNCT
eurjchem-2654	437	21	huang	huang	PROPN
eurjchem-2654	437	22	,	,	PUNCT
eurjchem-2654	437	23	s.	s.	PROPN
eurjchem-2654	437	24	;	;	PUNCT
eurjchem-2654	437	25	chiu	chiu	PROPN
eurjchem-2654	437	26	,	,	PUNCT
eurjchem-2654	437	27	y.	y.	PROPN
eurjchem-2654	437	28	;	;	PUNCT
eurjchem-2654	437	29	tsai	tsai	PROPN
eurjchem-2654	437	30	,	,	PUNCT
eurjchem-2654	437	31	p.	p.	PROPN
eurjchem-2654	437	32	;	;	PUNCT
eurjchem-2654	437	33	su	su	PROPN
eurjchem-2654	437	34	,	,	PUNCT
eurjchem-2654	437	35	b.	b.	PROPN
eurjchem-2654	437	36	;	;	PUNCT
eurjchem-2654	437	37	chang	chang	PROPN
eurjchem-2654	437	38	,	,	PUNCT
eurjchem-2654	437	39	t.	t.	PROPN
eurjchem-2654	437	40	;	;	PUNCT
eurjchem-2654	437	41	lin	lin	PROPN
eurjchem-2654	437	42	,	,	PUNCT
eurjchem-2654	437	43	c.	c.	PROPN
eurjchem-2654	437	44	;	;	PUNCT
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eurjchem-2654	437	46	,	,	PUNCT
eurjchem-2654	437	47	c.	c.	PROPN
eurjchem-2654	437	48	;	;	PUNCT
eurjchem-2654	437	49	yen	yen	PROPN
eurjchem-2654	437	50	,	,	PUNCT
eurjchem-2654	437	51	l.	l.	PROPN
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eurjchem-2654	437	55	compound	compound	NOUN
eurjchem-2654	437	56	l3	l3	PROPN
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eurjchem-2654	437	58	dengue	dengue	PROPN
eurjchem-2654	437	59	and	and	CCONJ
eurjchem-2654	437	60	zika	zika	X
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eurjchem-2654	437	62	in	in	ADP
eurjchem-2654	437	63	vitro	vitro	X
eurjchem-2654	437	64	and	and	CCONJ
eurjchem-2654	437	65	in	in	ADP
eurjchem-2654	437	66	vivo	vivo	NOUN
eurjchem-2654	437	67	.	.	PUNCT
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eurjchem-2654	438	2	journal	journal	NOUN
eurjchem-2654	438	3	of	of	ADP
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eurjchem-2654	438	5	sciences	science	NOUN
eurjchem-2654	438	6	,	,	PUNCT
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eurjchem-2654	438	8	.	.	PUNCT
eurjchem-2654	439	1	2020	2020	NUM
eurjchem-2654	439	2	,	,	PUNCT
eurjchem-2654	439	3	21	21	NUM
eurjchem-2654	439	4	(	(	PUNCT
eurjchem-2654	439	5	11	11	NUM
eurjchem-2654	439	6	)	)	PUNCT
eurjchem-2654	439	7	,	,	PUNCT
eurjchem-2654	439	8	4050	4050	NUM
eurjchem-2654	439	9	.	.	PUNCT
eurjchem-2654	440	1	[	[	X
eurjchem-2654	440	2	25	25	NUM
eurjchem-2654	440	3	]	]	PUNCT
eurjchem-2654	440	4	.	.	PUNCT
eurjchem-2654	441	1	tirado	tirado	NOUN
eurjchem-2654	441	2	-	-	PUNCT
eurjchem-2654	441	3	rives	rive	NOUN
eurjchem-2654	441	4	,	,	PUNCT
eurjchem-2654	441	5	j.	j.	PROPN
eurjchem-2654	441	6	;	;	PUNCT
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eurjchem-2654	441	8	,	,	PUNCT
eurjchem-2654	441	9	w.	w.	PROPN
eurjchem-2654	441	10	l.	l.	PROPN
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eurjchem-2654	441	12	of	of	ADP
eurjchem-2654	441	13	b3lyp	b3lyp	NOUN
eurjchem-2654	441	14	density	density	NOUN
eurjchem-2654	441	15	functional	functional	ADJ
eurjchem-2654	441	16	methods	method	NOUN
eurjchem-2654	441	17	for	for	ADP
eurjchem-2654	441	18	a	a	DET
eurjchem-2654	441	19	large	large	ADJ
eurjchem-2654	441	20	set	set	NOUN
eurjchem-2654	441	21	of	of	ADP
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eurjchem-2654	441	24	.	.	PUNCT
eurjchem-2654	442	1	j.	j.	PROPN
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eurjchem-2654	442	3	.	.	PUNCT
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eurjchem-2654	443	2	comput	comput	NOUN
eurjchem-2654	443	3	.	.	PUNCT
eurjchem-2654	444	1	2008	2008	NUM
eurjchem-2654	444	2	,	,	PUNCT
eurjchem-2654	444	3	4	4	NUM
eurjchem-2654	444	4	,	,	PUNCT
eurjchem-2654	444	5	2	2	NUM
eurjchem-2654	444	6	,	,	PUNCT
eurjchem-2654	444	7	297–306	297–306	NUM
eurjchem-2654	444	8	.	.	PUNCT
eurjchem-2654	445	1	[	[	X
eurjchem-2654	445	2	26	26	NUM
eurjchem-2654	445	3	]	]	PUNCT
eurjchem-2654	445	4	.	.	PUNCT
eurjchem-2654	446	1	rassolov	rassolov	PROPN
eurjchem-2654	446	2	,	,	PUNCT
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eurjchem-2654	446	5	;	;	PUNCT
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eurjchem-2654	446	7	,	,	PUNCT
eurjchem-2654	446	8	m.	m.	NOUN
eurjchem-2654	446	9	a.	a.	NOUN
eurjchem-2654	446	10	;	;	PUNCT
eurjchem-2654	446	11	pople	pople	PROPN
eurjchem-2654	446	12	,	,	PUNCT
eurjchem-2654	446	13	j.	j.	PROPN
eurjchem-2654	446	14	a.	a.	PROPN
eurjchem-2654	446	15	;	;	PUNCT
eurjchem-2654	446	16	redfern	redfern	PROPN
eurjchem-2654	446	17	,	,	PUNCT
eurjchem-2654	446	18	p.	p.	PROPN
eurjchem-2654	446	19	c.	c.	PROPN
eurjchem-2654	446	20	;	;	PUNCT
eurjchem-2654	446	21	curtiss	curtiss	PROPN
eurjchem-2654	446	22	,	,	PUNCT
eurjchem-2654	446	23	l.	l.	PROPN
eurjchem-2654	446	24	a.	a.	PROPN
eurjchem-2654	446	25	631	631	NUM
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eurjchem-2654	447	2	*	*	NOUN
eurjchem-2654	447	3	basis	basis	NOUN
eurjchem-2654	447	4	set	set	NOUN
eurjchem-2654	447	5	for	for	ADP
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eurjchem-2654	447	7	-	-	PUNCT
eurjchem-2654	447	8	row	row	NOUN
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eurjchem-2654	447	10	.	.	PUNCT
eurjchem-2654	448	1	j.	j.	PROPN
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eurjchem-2654	448	4	2001	2001	NUM
eurjchem-2654	448	5	,	,	PUNCT
eurjchem-2654	448	6	22	22	NUM
eurjchem-2654	448	7	(	(	PUNCT
eurjchem-2654	448	8	9	9	NUM
eurjchem-2654	448	9	)	)	PUNCT
eurjchem-2654	448	10	,	,	PUNCT
eurjchem-2654	448	11	976	976	NUM
eurjchem-2654	448	12	–	–	PUNCT
eurjchem-2654	448	13	984	984	NUM
eurjchem-2654	448	14	.	.	PUNCT
eurjchem-2654	449	1	[	[	X
eurjchem-2654	449	2	27	27	NUM
eurjchem-2654	449	3	]	]	PUNCT
eurjchem-2654	449	4	.	.	PUNCT
eurjchem-2654	449	5	frisch	frisch	PROPN
eurjchem-2654	449	6	,	,	PUNCT
eurjchem-2654	449	7	m.	m.	NOUN
eurjchem-2654	449	8	j.	j.	PROPN
eurjchem-2654	449	9	;	;	PUNCT
eurjchem-2654	449	10	trucks	truck	NOUN
eurjchem-2654	449	11	,	,	PUNCT
eurjchem-2654	449	12	g.	g.	PROPN
eurjchem-2654	449	13	w.	w.	PROPN
eurjchem-2654	449	14	;	;	PUNCT
eurjchem-2654	449	15	schlegel	schlegel	PROPN
eurjchem-2654	449	16	,	,	PUNCT
eurjchem-2654	449	17	h.	h.	PROPN
eurjchem-2654	449	18	b.	b.	PROPN
eurjchem-2654	449	19	;	;	PUNCT
eurjchem-2654	449	20	scuseria	scuseria	PROPN
eurjchem-2654	449	21	,	,	PUNCT
eurjchem-2654	449	22	g.	g.	PROPN
eurjchem-2654	449	23	e.	e.	PROPN
eurjchem-2654	449	24	;	;	PUNCT
eurjchem-2654	449	25	robb	robb	NOUN
eurjchem-2654	449	26	,	,	PUNCT
eurjchem-2654	449	27	m.	m.	NOUN
eurjchem-2654	449	28	a.	a.	PROPN
eurjchem-2654	449	29	;	;	PUNCT
eurjchem-2654	449	30	cheeseman	cheeseman	PROPN
eurjchem-2654	449	31	,	,	PUNCT
eurjchem-2654	449	32	j.	j.	PROPN
eurjchem-2654	449	33	r.	r.	PROPN
eurjchem-2654	449	34	;	;	PUNCT
eurjchem-2654	449	35	montgomery	montgomery	PROPN
eurjchem-2654	449	36	,	,	PUNCT
eurjchem-2654	449	37	j.	j.	PROPN
eurjchem-2654	449	38	a.	a.	PROPN
eurjchem-2654	449	39	;	;	PUNCT
eurjchem-2654	449	40	vreven	vreven	VERB
eurjchem-2654	449	41	,	,	PUNCT
eurjchem-2654	449	42	t.	t.	PROPN
eurjchem-2654	449	43	;	;	PUNCT
eurjchem-2654	449	44	kudin	kudin	PROPN
eurjchem-2654	449	45	,	,	PUNCT
eurjchem-2654	449	46	k.	k.	PROPN
eurjchem-2654	449	47	n.	n.	PROPN
eurjchem-2654	449	48	;	;	PUNCT
eurjchem-2654	449	49	burant	burant	PROPN
eurjchem-2654	449	50	,	,	PUNCT
eurjchem-2654	449	51	j.	j.	PROPN
eurjchem-2654	449	52	c.	c.	PROPN
eurjchem-2654	449	53	;	;	PUNCT
eurjchem-2654	449	54	millam	millam	PROPN
eurjchem-2654	449	55	,	,	PUNCT
eurjchem-2654	449	56	j.	j.	PROPN
eurjchem-2654	449	57	m.	m.	PROPN
eurjchem-2654	449	58	;	;	PUNCT
eurjchem-2654	449	59	iyengar	iyengar	PROPN
eurjchem-2654	449	60	,	,	PUNCT
eurjchem-2654	449	61	s.	s.	PROPN
eurjchem-2654	449	62	s.	s.	PROPN
eurjchem-2654	449	63	;	;	PUNCT
eurjchem-2654	449	64	tomasi	tomasi	PROPN
eurjchem-2654	449	65	,	,	PUNCT
eurjchem-2654	449	66	j.	j.	PROPN
eurjchem-2654	449	67	;	;	PUNCT
eurjchem-2654	449	68	barone	barone	PROPN
eurjchem-2654	449	69	,	,	PUNCT
eurjchem-2654	449	70	v.	v.	PROPN
eurjchem-2654	449	71	;	;	PUNCT
eurjchem-2654	449	72	mennucci	mennucci	PROPN
eurjchem-2654	449	73	,	,	PUNCT
eurjchem-2654	449	74	b.	b.	PROPN
eurjchem-2654	449	75	;	;	PUNCT
eurjchem-2654	449	76	cossi	cossi	PROPN
eurjchem-2654	449	77	,	,	PUNCT
eurjchem-2654	449	78	m.	m.	NOUN
eurjchem-2654	449	79	;	;	PUNCT
eurjchem-2654	449	80	scalmani	scalmani	PROPN
eurjchem-2654	449	81	,	,	PUNCT
eurjchem-2654	449	82	g.	g.	PROPN
eurjchem-2654	449	83	;	;	PUNCT
eurjchem-2654	449	84	rega	rega	PROPN
eurjchem-2654	449	85	,	,	PUNCT
eurjchem-2654	449	86	n.	n.	NOUN
eurjchem-2654	449	87	;	;	PUNCT
eurjchem-2654	449	88	petersson	petersson	PROPN
eurjchem-2654	449	89	,	,	PUNCT
eurjchem-2654	449	90	g.	g.	PROPN
eurjchem-2654	449	91	a.	a.	PROPN
eurjchem-2654	449	92	;	;	PUNCT
eurjchem-2654	449	93	nakatsuji	nakatsuji	PROPN
eurjchem-2654	449	94	,	,	PUNCT
eurjchem-2654	449	95	h.	h.	PROPN
eurjchem-2654	449	96	;	;	PUNCT
eurjchem-2654	449	97	hada	hada	PROPN
eurjchem-2654	449	98	,	,	PUNCT
eurjchem-2654	449	99	m.	m.	NOUN
eurjchem-2654	449	100	;	;	PUNCT
eurjchem-2654	449	101	ehara	ehara	PROPN
eurjchem-2654	449	102	,	,	PUNCT
eurjchem-2654	449	103	m.	m.	NOUN
eurjchem-2654	449	104	;	;	PUNCT
eurjchem-2654	449	105	toyota	toyota	PROPN
eurjchem-2654	449	106	,	,	PUNCT
eurjchem-2654	449	107	k.	k.	PROPN
eurjchem-2654	449	108	;	;	PUNCT
eurjchem-2654	449	109	fukuda	fukuda	PROPN
eurjchem-2654	449	110	,	,	PUNCT
eurjchem-2654	449	111	r.	r.	PROPN
eurjchem-2654	449	112	;	;	PUNCT
eurjchem-2654	449	113	hasegawa	hasegawa	PROPN
eurjchem-2654	449	114	,	,	PUNCT
eurjchem-2654	449	115	j.	j.	PROPN
eurjchem-2654	449	116	;	;	PUNCT
eurjchem-2654	449	117	ishida	ishida	PROPN
eurjchem-2654	449	118	,	,	PUNCT
eurjchem-2654	449	119	m.	m.	NOUN
eurjchem-2654	449	120	;	;	PUNCT
eurjchem-2654	449	121	nakajima	nakajima	PROPN
eurjchem-2654	449	122	,	,	PUNCT
eurjchem-2654	449	123	t.	t.	PROPN
eurjchem-2654	449	124	;	;	PUNCT
eurjchem-2654	449	125	honda	honda	NOUN
eurjchem-2654	449	126	,	,	PUNCT
eurjchem-2654	449	127	y.	y.	PROPN
eurjchem-2654	449	128	;	;	PUNCT
eurjchem-2654	449	129	kitao	kitao	PROPN
eurjchem-2654	449	130	,	,	PUNCT
eurjchem-2654	449	131	o.	o.	PROPN
eurjchem-2654	449	132	;	;	PUNCT
eurjchem-2654	449	133	nakai	nakai	PROPN
eurjchem-2654	449	134	,	,	PUNCT
eurjchem-2654	449	135	h.	h.	PROPN
eurjchem-2654	449	136	;	;	PUNCT
eurjchem-2654	449	137	klene	klene	PROPN
eurjchem-2654	449	138	,	,	PUNCT
eurjchem-2654	449	139	m.	m.	NOUN
eurjchem-2654	449	140	;	;	PUNCT
eurjchem-2654	449	141	li	li	PROPN
eurjchem-2654	449	142	,	,	PUNCT
eurjchem-2654	449	143	x.	x.	PROPN
eurjchem-2654	449	144	;	;	PUNCT
eurjchem-2654	449	145	knox	knox	PROPN
eurjchem-2654	449	146	,	,	PUNCT
eurjchem-2654	449	147	j.	j.	PROPN
eurjchem-2654	449	148	e.	e.	PROPN
eurjchem-2654	449	149	;	;	PUNCT
eurjchem-2654	449	150	hratchian	hratchian	PROPN
eurjchem-2654	449	151	,	,	PUNCT
eurjchem-2654	449	152	h.	h.	PROPN
eurjchem-2654	449	153	p.	p.	PROPN
eurjchem-2654	449	154	;	;	PUNCT
eurjchem-2654	449	155	cross	cross	PROPN
eurjchem-2654	449	156	,	,	PUNCT
eurjchem-2654	449	157	j.	j.	PROPN
eurjchem-2654	449	158	b.	b.	PROPN
eurjchem-2654	449	159	;	;	PUNCT
eurjchem-2654	449	160	adamo	adamo	PROPN
eurjchem-2654	449	161	,	,	PUNCT
eurjchem-2654	449	162	c.	c.	PROPN
eurjchem-2654	449	163	;	;	PUNCT
eurjchem-2654	449	164	jaramillo	jaramillo	PROPN
eurjchem-2654	449	165	,	,	PUNCT
eurjchem-2654	449	166	j.	j.	PROPN
eurjchem-2654	449	167	;	;	PUNCT
eurjchem-2654	449	168	gomperts	gomperts	PROPN
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eurjchem-2654	449	170	r.	r.	PROPN
eurjchem-2654	449	171	;	;	PUNCT
eurjchem-2654	449	172	stratmann	stratmann	PROPN
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eurjchem-2654	449	174	r.	r.	PROPN
eurjchem-2654	449	175	e.	e.	PROPN
eurjchem-2654	449	176	;	;	PUNCT
eurjchem-2654	449	177	yazyev	yazyev	PROPN
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eurjchem-2654	449	179	o.	o.	PROPN
eurjchem-2654	449	180	;	;	PUNCT
eurjchem-2654	449	181	austin	austin	PROPN
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eurjchem-2654	449	183	a.	a.	PROPN
eurjchem-2654	449	184	j.	j.	PROPN
eurjchem-2654	449	185	;	;	PUNCT
eurjchem-2654	449	186	cammi	cammi	PROPN
eurjchem-2654	449	187	,	,	PUNCT
eurjchem-2654	449	188	r.	r.	PROPN
eurjchem-2654	449	189	;	;	PUNCT
eurjchem-2654	449	190	pomelli	pomelli	PROPN
eurjchem-2654	449	191	,	,	PUNCT
eurjchem-2654	449	192	c.	c.	NOUN
eurjchem-2654	449	193	;	;	PUNCT
eurjchem-2654	449	194	ochterski	ochterski	PROPN
eurjchem-2654	449	195	,	,	PUNCT
eurjchem-2654	449	196	j.	j.	PROPN
eurjchem-2654	449	197	w.	w.	PROPN
eurjchem-2654	449	198	;	;	PUNCT
eurjchem-2654	449	199	ayala	ayala	PROPN
eurjchem-2654	449	200	,	,	PUNCT
eurjchem-2654	449	201	p.	p.	PROPN
eurjchem-2654	449	202	y.	y.	PROPN
eurjchem-2654	449	203	;	;	PUNCT
eurjchem-2654	449	204	morokuma	morokuma	PROPN
eurjchem-2654	449	205	,	,	PUNCT
eurjchem-2654	449	206	k.	k.	PROPN
eurjchem-2654	449	207	;	;	PUNCT
eurjchem-2654	449	208	voth	voth	PROPN
eurjchem-2654	449	209	,	,	PUNCT
eurjchem-2654	449	210	g.	g.	PROPN
eurjchem-2654	449	211	a.	a.	PROPN
eurjchem-2654	449	212	;	;	PUNCT
eurjchem-2654	449	213	salvador	salvador	PROPN
eurjchem-2654	449	214	,	,	PUNCT
eurjchem-2654	449	215	p.	p.	PROPN
eurjchem-2654	449	216	;	;	PUNCT
eurjchem-2654	449	217	dannenberg	dannenberg	PROPN
eurjchem-2654	449	218	,	,	PUNCT
eurjchem-2654	449	219	j.	j.	PROPN
eurjchem-2654	449	220	j.	j.	PROPN
eurjchem-2654	449	221	;	;	PUNCT
eurjchem-2654	449	222	zakrzewski	zakrzewski	PROPN
eurjchem-2654	449	223	,	,	PUNCT
eurjchem-2654	449	224	v.	v.	PROPN
eurjchem-2654	449	225	g.	g.	PROPN
eurjchem-2654	449	226	;	;	PUNCT
eurjchem-2654	449	227	dapprich	dapprich	PROPN
eurjchem-2654	449	228	,	,	PUNCT
eurjchem-2654	449	229	s.	s.	PROPN
eurjchem-2654	449	230	;	;	PUNCT
eurjchem-2654	449	231	daniels	daniels	PROPN
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eurjchem-2654	449	233	a.	a.	PROPN
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eurjchem-2654	449	240	;	;	PUNCT
eurjchem-2654	449	241	farkas	farkas	PROPN
eurjchem-2654	449	242	,	,	PUNCT
eurjchem-2654	449	243	o.	o.	PROPN
eurjchem-2654	449	244	;	;	PUNCT
eurjchem-2654	449	245	malick	malick	PROPN
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eurjchem-2654	449	247	d.	d.	PROPN
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eurjchem-2654	449	250	rabuck	rabuck	VERB
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eurjchem-2654	449	252	a.	a.	PROPN
eurjchem-2654	449	253	d.	d.	PROPN
eurjchem-2654	449	254	;	;	PUNCT
eurjchem-2654	449	255	raghavachari	raghavachari	PROPN
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eurjchem-2654	449	257	k	k	PROPN
eurjchem-2654	449	258	;	;	PUNCT
eurjchem-2654	449	259	foresman	foresman	PROPN
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eurjchem-2654	449	261	j.	j.	PROPN
eurjchem-2654	449	262	b.	b.	PROPN
eurjchem-2654	449	263	;	;	PUNCT
eurjchem-2654	449	264	ortiz	ortiz	PROPN
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eurjchem-2654	449	266	j.	j.	PROPN
eurjchem-2654	449	267	v.	v.	PROPN
eurjchem-2654	449	268	;	;	PUNCT
eurjchem-2654	449	269	cui	cui	PROPN
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eurjchem-2654	449	271	q.	q.	PROPN
eurjchem-2654	449	272	;	;	PUNCT
eurjchem-2654	449	273	baboul	baboul	ADJ
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eurjchem-2654	449	275	a.	a.	NOUN
eurjchem-2654	449	276	g.	g.	PROPN
eurjchem-2654	449	277	;	;	PUNCT
eurjchem-2654	449	278	clifford	clifford	PROPN
eurjchem-2654	449	279	,	,	PUNCT
eurjchem-2654	449	280	s.	s.	PROPN
eurjchem-2654	449	281	;	;	PUNCT
eurjchem-2654	449	282	cioslowski	cioslowski	PROPN
eurjchem-2654	449	283	,	,	PUNCT
eurjchem-2654	449	284	j.	j.	PROPN
eurjchem-2654	449	285	;	;	PUNCT
eurjchem-2654	449	286	stefanov	stefanov	PROPN
eurjchem-2654	449	287	,	,	PUNCT
eurjchem-2654	449	288	b.	b.	PROPN
eurjchem-2654	449	289	b.	b.	PROPN
eurjchem-2654	449	290	;	;	PUNCT
eurjchem-2654	449	291	liu	liu	PROPN
eurjchem-2654	449	292	,	,	PUNCT
eurjchem-2654	449	293	g.	g.	PROPN
eurjchem-2654	449	294	;	;	PUNCT
eurjchem-2654	449	295	liashenko	liashenko	PROPN
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eurjchem-2654	449	297	a.	a.	NOUN
eurjchem-2654	449	298	;	;	PUNCT
eurjchem-2654	449	299	piskorz	piskorz	PROPN
eurjchem-2654	449	300	,	,	PUNCT
eurjchem-2654	449	301	p.	p.	NOUN
eurjchem-2654	449	302	;	;	PUNCT
eurjchem-2654	449	303	komaromi	komaromi	NOUN
eurjchem-2654	449	304	,	,	PUNCT
eurjchem-2654	449	305	i.	i.	NOUN
eurjchem-2654	449	306	;	;	PUNCT
eurjchem-2654	449	307	martin	martin	PROPN
eurjchem-2654	449	308	,	,	PUNCT
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eurjchem-2654	449	317	keith	keith	PROPN
eurjchem-2654	449	318	,	,	PUNCT
eurjchem-2654	449	319	t.	t.	PROPN
eurjchem-2654	449	320	;	;	PUNCT
eurjchem-2654	449	321	al	al	PROPN
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eurjchem-2654	449	323	laham	laham	PROPN
eurjchem-2654	449	324	,	,	PUNCT
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eurjchem-2654	449	326	a.	a.	PROPN
eurjchem-2654	449	327	;	;	PUNCT
eurjchem-2654	449	328	peng	peng	PROPN
eurjchem-2654	449	329	,	,	PUNCT
eurjchem-2654	449	330	c.	c.	PROPN
eurjchem-2654	449	331	y.	y.	PROPN
eurjchem-2654	449	332	;	;	PUNCT
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eurjchem-2654	449	335	a.	a.	NOUN
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eurjchem-2654	449	339	m.	m.	NOUN
eurjchem-2654	449	340	;	;	PUNCT
eurjchem-2654	449	341	gill	gill	PROPN
eurjchem-2654	449	342	,	,	PUNCT
eurjchem-2654	449	343	p.	p.	PROPN
eurjchem-2654	449	344	m.	m.	PROPN
eurjchem-2654	449	345	w.	w.	PROPN
eurjchem-2654	449	346	;	;	PUNCT
eurjchem-2654	449	347	johnson	johnson	PROPN
eurjchem-2654	449	348	,	,	PUNCT
eurjchem-2654	449	349	b.	b.	PROPN
eurjchem-2654	449	350	;	;	PUNCT
eurjchem-2654	449	351	chen	chen	PROPN
eurjchem-2654	449	352	,	,	PUNCT
eurjchem-2654	449	353	w.	w.	PROPN
eurjchem-2654	449	354	;	;	PUNCT
eurjchem-2654	449	355	wong	wong	PROPN
eurjchem-2654	449	356	,	,	PUNCT
eurjchem-2654	449	357	m.	m.	PROPN
eurjchem-2654	449	358	w.	w.	PROPN
eurjchem-2654	449	359	;	;	PUNCT
eurjchem-2654	449	360	gonzalez	gonzalez	PROPN
eurjchem-2654	449	361	,	,	PUNCT
eurjchem-2654	449	362	c.	c.	PROPN
eurjchem-2654	449	363	;	;	PUNCT
eurjchem-2654	449	364	pople	pople	PROPN
eurjchem-2654	449	365	,	,	PUNCT
eurjchem-2654	449	366	j.	j.	PROPN
eurjchem-2654	449	367	a.	a.	PROPN
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eurjchem-2654	449	369	,	,	PUNCT
eurjchem-2654	449	370	inc	inc	PROPN
eurjchem-2654	449	371	.	.	PROPN
eurjchem-2654	449	372	,	,	PUNCT
eurjchem-2654	449	373	wallingford	wallingford	PROPN
eurjchem-2654	449	374	ct	ct	PROPN
eurjchem-2654	449	375	,	,	PUNCT
eurjchem-2654	449	376	2004	2004	NUM
eurjchem-2654	449	377	.	.	PUNCT
eurjchem-2654	450	1	[	[	X
eurjchem-2654	450	2	28	28	NUM
eurjchem-2654	450	3	]	]	PUNCT
eurjchem-2654	450	4	.	.	PUNCT
eurjchem-2654	451	1	yadava	yadava	PROPN
eurjchem-2654	451	2	,	,	PUNCT
eurjchem-2654	451	3	u.	u.	PROPN
eurjchem-2654	451	4	;	;	PUNCT
eurjchem-2654	451	5	singh	singh	PROPN
eurjchem-2654	451	6	,	,	PUNCT
eurjchem-2654	451	7	m.	m.	NOUN
eurjchem-2654	451	8	;	;	PUNCT
eurjchem-2654	451	9	roychoudhury	roychoudhury	NOUN
eurjchem-2654	451	10	,	,	PUNCT
eurjchem-2654	451	11	m.	m.	NOUN
eurjchem-2654	451	12	gas	gas	NOUN
eurjchem-2654	451	13	-	-	PUNCT
eurjchem-2654	451	14	phase	phase	NOUN
eurjchem-2654	451	15	conformational	conformational	ADJ
eurjchem-2654	451	16	and	and	CCONJ
eurjchem-2654	451	17	intramolecular	intramolecular	ADJ
eurjchem-2654	451	18	π	π	PROPN
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eurjchem-2654	451	20	π	π	PROPN
eurjchem-2654	451	21	interaction	interaction	NOUN
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eurjchem-2654	451	23	on	on	ADP
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eurjchem-2654	451	25	pyrazolo[3,4d]pyrimidine	pyrazolo[3,4d]pyrimidine	ADJ
eurjchem-2654	451	26	derivatives	derivative	NOUN
eurjchem-2654	451	27	.	.	PUNCT
eurjchem-2654	452	1	comput	comput	NOUN
eurjchem-2654	452	2	.	.	PUNCT
eurjchem-2654	453	1	theor	theor	PROPN
eurjchem-2654	453	2	.	.	PUNCT
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eurjchem-2654	454	2	,	,	PUNCT
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eurjchem-2654	454	4	,	,	PUNCT
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eurjchem-2654	454	6	.	.	PUNCT
eurjchem-2654	455	1	[	[	X
eurjchem-2654	455	2	29	29	NUM
eurjchem-2654	455	3	]	]	PUNCT
eurjchem-2654	455	4	.	.	PUNCT
eurjchem-2654	456	1	bharadwaj	bharadwaj	PROPN
eurjchem-2654	456	2	,	,	PUNCT
eurjchem-2654	456	3	s.	s.	PROPN
eurjchem-2654	456	4	;	;	PUNCT
eurjchem-2654	456	5	dubey	dubey	PROPN
eurjchem-2654	456	6	,	,	PUNCT
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eurjchem-2654	456	8	;	;	PUNCT
eurjchem-2654	456	9	kamboj	kamboj	PROPN
eurjchem-2654	456	10	,	,	PUNCT
eurjchem-2654	456	11	n.	n.	PROPN
eurjchem-2654	456	12	k.	k.	PROPN
eurjchem-2654	456	13	;	;	PUNCT
eurjchem-2654	456	14	sahoo	sahoo	PROPN
eurjchem-2654	456	15	,	,	PUNCT
eurjchem-2654	456	16	a.	a.	PROPN
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eurjchem-2654	456	25	,	,	PUNCT
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eurjchem-2654	456	37	site	site	NOUN
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eurjchem-2654	457	2	rep	rep	PROPN
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eurjchem-2654	457	4	,	,	PUNCT
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eurjchem-2654	457	6	(	(	PUNCT
eurjchem-2654	457	7	1	1	NUM
eurjchem-2654	457	8	)	)	PUNCT
eurjchem-2654	457	9	,	,	PUNCT
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eurjchem-2654	457	11	.	.	PUNCT
eurjchem-2654	458	1	[	[	X
eurjchem-2654	458	2	30	30	NUM
eurjchem-2654	458	3	]	]	PUNCT
eurjchem-2654	458	4	.	.	PUNCT
eurjchem-2654	459	1	yadava	yadava	PROPN
eurjchem-2654	459	2	,	,	PUNCT
eurjchem-2654	459	3	u.	u.	PROPN
eurjchem-2654	459	4	;	;	PUNCT
eurjchem-2654	459	5	singh	singh	PROPN
eurjchem-2654	459	6	,	,	PUNCT
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eurjchem-2654	459	8	;	;	PUNCT
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eurjchem-2654	459	10	,	,	PUNCT
eurjchem-2654	459	11	m.	m.	NOUN
eurjchem-2654	459	12	pyrazolo[3,4	pyrazolo[3,4	ADJ
eurjchem-2654	459	13	-	-	PUNCT
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eurjchem-2654	459	22	inflammation	inflammation	NOUN
eurjchem-2654	459	23	activities	activity	NOUN
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eurjchem-2654	459	26	a	a	DET
eurjchem-2654	459	27	2	2	NUM
eurjchem-2654	459	28	:	:	PUNCT
eurjchem-2654	459	29	insight	insight	NOUN
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eurjchem-2654	459	34	.	.	PUNCT
eurjchem-2654	460	1	j.	j.	PROPN
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eurjchem-2654	460	7	(	(	PUNCT
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eurjchem-2654	460	9	)	)	PUNCT
eurjchem-2654	460	10	,	,	PUNCT
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eurjchem-2654	461	1	[	[	X
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eurjchem-2654	461	3	]	]	PUNCT
eurjchem-2654	461	4	.	.	PUNCT
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eurjchem-2654	462	2	:	:	PUNCT
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eurjchem-2654	462	8	,	,	PUNCT
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eurjchem-2654	462	13	)	)	PUNCT
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eurjchem-2654	463	1	[	[	X
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eurjchem-2654	463	3	]	]	PUNCT
eurjchem-2654	463	4	.	.	PUNCT
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eurjchem-2654	464	13	,	,	PUNCT
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eurjchem-2654	464	18	(	(	PUNCT
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eurjchem-2654	464	20	)	)	PUNCT
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eurjchem-2654	467	1	https://doi.org/10.1038/s41598%e2%80%93021%e2%80%9389627%e2%80%930	https://doi.org/10.1038/s41598%e2%80%93021%e2%80%9389627%e2%80%930	PROPN
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eurjchem-2654	467	11	(	(	PUNCT
eurjchem-2654	467	12	2	2	NUM
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eurjchem-2654	467	14	(	(	PUNCT
eurjchem-2654	467	15	2025	2025	NUM
eurjchem-2654	467	16	)	)	PUNCT
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eurjchem-2654	467	18	-	-	SYM
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eurjchem-2654	467	20	221	221	NUM
eurjchem-2654	467	21	2025	2025	NUM
eurjchem-2654	467	22	–	–	PUNCT
eurjchem-2654	467	23	european	european	ADJ
eurjchem-2654	467	24	journal	journal	NOUN
eurjchem-2654	467	25	of	of	ADP
eurjchem-2654	467	26	chemistry	chemistry	NOUN
eurjchem-2654	467	27	–	–	PUNCT
eurjchem-2654	467	28	cc	cc	NOUN
eurjchem-2654	467	29	by	by	ADP
eurjchem-2654	467	30	nc	nc	PROPN
eurjchem-2654	467	31	–	–	PUNCT
eurjchem-2654	467	32	doi	doi	PROPN
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eurjchem-2654	467	35	/	/	SYM
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eurjchem-2654	467	37	-	-	PUNCT
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eurjchem-2654	467	42	.	.	PUNCT
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eurjchem-2654	468	5	;	;	PUNCT
eurjchem-2654	468	6	chow	chow	PROPN
eurjchem-2654	468	7	,	,	PUNCT
eurjchem-2654	468	8	d.	d.	PROPN
eurjchem-2654	468	9	e.	e.	PROPN
eurjchem-2654	468	10	;	;	PUNCT
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eurjchem-2654	468	12	,	,	PUNCT
eurjchem-2654	468	13	h.	h.	PROPN
eurjchem-2654	468	14	;	;	PUNCT
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eurjchem-2654	468	16	,	,	PUNCT
eurjchem-2654	468	17	r.	r.	PROPN
eurjchem-2654	468	18	o.	o.	PROPN
eurjchem-2654	468	19	;	;	PUNCT
eurjchem-2654	468	20	eastwood	eastwood	PROPN
eurjchem-2654	468	21	,	,	PUNCT
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eurjchem-2654	468	23	p.	p.	NOUN
eurjchem-2654	468	24	;	;	PUNCT
eurjchem-2654	468	25	gregersen	gregersen	PROPN
eurjchem-2654	468	26	,	,	PUNCT
eurjchem-2654	468	27	b.	b.	PROPN
eurjchem-2654	468	28	a.	a.	PROPN
eurjchem-2654	468	29	;	;	PUNCT
eurjchem-2654	468	30	klepeis	klepeis	PROPN
eurjchem-2654	468	31	,	,	PUNCT
eurjchem-2654	468	32	j.	j.	PROPN
eurjchem-2654	468	33	l.	l.	PROPN
eurjchem-2654	468	34	;	;	PUNCT
eurjchem-2654	468	35	kolossvary	kolossvary	PROPN
eurjchem-2654	468	36	,	,	PUNCT
eurjchem-2654	468	37	i.	i.	PROPN
eurjchem-2654	468	38	;	;	PUNCT
eurjchem-2654	468	39	moraes	moraes	PROPN
eurjchem-2654	468	40	,	,	PUNCT
eurjchem-2654	468	41	m.	m.	NOUN
eurjchem-2654	468	42	a.	a.	PROPN
eurjchem-2654	468	43	;	;	PUNCT
eurjchem-2654	468	44	sacerdoti	sacerdoti	PROPN
eurjchem-2654	468	45	,	,	PUNCT
eurjchem-2654	468	46	f.	f.	PROPN
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eurjchem-2654	468	48	;	;	PUNCT
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eurjchem-2654	468	55	,	,	PUNCT
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eurjchem-2654	468	57	;	;	PUNCT
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eurjchem-2654	469	1	in	in	ADP
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eurjchem-2654	469	3	/	/	SYM
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eurjchem-2654	469	10	)	)	PUNCT
eurjchem-2654	469	11	;	;	PUNCT
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eurjchem-2654	469	13	,	,	PUNCT
eurjchem-2654	469	14	2006	2006	NUM
eurjchem-2654	469	15	;	;	PUNCT
eurjchem-2654	469	16	pp	pp	ADP
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eurjchem-2654	470	1	43–43	43–43	NUM
eurjchem-2654	470	2	.	.	PUNCT
eurjchem-2654	471	1	[	[	X
eurjchem-2654	471	2	34	34	NUM
eurjchem-2654	471	3	]	]	PUNCT
eurjchem-2654	471	4	.	.	PUNCT
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eurjchem-2654	472	2	,	,	PUNCT
eurjchem-2654	472	3	u.	u.	PROPN
eurjchem-2654	472	4	;	;	PUNCT
eurjchem-2654	472	5	yadav	yadav	PROPN
eurjchem-2654	472	6	,	,	PUNCT
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eurjchem-2654	472	9	;	;	PUNCT
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eurjchem-2654	472	30	and	and	CCONJ
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eurjchem-2654	475	23	at	at	ADP
eurjchem-2654	475	24	298	298	NUM
eurjchem-2654	475	25	k.	k.	PROPN
eurjchem-2654	475	26	j.	j.	PROPN
eurjchem-2654	475	27	phys	phys	PROPN
eurjchem-2654	475	28	.	.	PUNCT
eurjchem-2654	476	1	chem	chem	PROPN
eurjchem-2654	476	2	.	.	PUNCT
eurjchem-2654	477	1	a	a	DET
eurjchem-2654	477	2	2001	2001	NUM
eurjchem-2654	477	3	,	,	PUNCT
eurjchem-2654	477	4	105	105	NUM
eurjchem-2654	477	5	,	,	PUNCT
eurjchem-2654	477	6	9954–9960	9954–9960	NUM
eurjchem-2654	477	7	.	.	PUNCT
eurjchem-2654	478	1	[	[	X
eurjchem-2654	478	2	36	36	NUM
eurjchem-2654	478	3	]	]	PUNCT
eurjchem-2654	478	4	.	.	PUNCT
eurjchem-2654	479	1	singh	singh	PROPN
eurjchem-2654	479	2	,	,	PUNCT
eurjchem-2654	479	3	a.	a.	NOUN
eurjchem-2654	479	4	;	;	PUNCT
eurjchem-2654	479	5	yadav	yadav	PROPN
eurjchem-2654	479	6	,	,	PUNCT
eurjchem-2654	479	7	r.	r.	PROPN
eurjchem-2654	479	8	k.	k.	PROPN
eurjchem-2654	479	9	;	;	PUNCT
eurjchem-2654	479	10	shati	shati	PROPN
eurjchem-2654	479	11	,	,	PUNCT
eurjchem-2654	479	12	a.	a.	NOUN
eurjchem-2654	479	13	;	;	PUNCT
eurjchem-2654	479	14	kamboj	kamboj	PROPN
eurjchem-2654	479	15	,	,	PUNCT
eurjchem-2654	479	16	n.	n.	PROPN
eurjchem-2654	479	17	k.	k.	PROPN
eurjchem-2654	479	18	;	;	PUNCT
eurjchem-2654	479	19	hasssan	hasssan	PROPN
eurjchem-2654	479	20	,	,	PUNCT
eurjchem-2654	479	21	h.	h.	PROPN
eurjchem-2654	479	22	;	;	PUNCT
eurjchem-2654	479	23	bharadwaj	bharadwaj	PROPN
eurjchem-2654	479	24	,	,	PUNCT
eurjchem-2654	479	25	s.	s.	PROPN
eurjchem-2654	479	26	;	;	PUNCT
eurjchem-2654	479	27	rana	rana	PROPN
eurjchem-2654	479	28	,	,	PUNCT
eurjchem-2654	479	29	r.	r.	PROPN
eurjchem-2654	479	30	;	;	PUNCT
eurjchem-2654	479	31	yadava	yadava	NUM
eurjchem-2654	479	32	,	,	PUNCT
eurjchem-2654	479	33	u.	u.	PROPN
eurjchem-2654	479	34	understanding	understand	VERB
eurjchem-2654	479	35	the	the	DET
eurjchem-2654	479	36	self	self	NOUN
eurjchem-2654	479	37	-	-	PUNCT
eurjchem-2654	479	38	assembly	assembly	NOUN
eurjchem-2654	479	39	dynamics	dynamic	NOUN
eurjchem-2654	479	40	of	of	ADP
eurjchem-2654	479	41	a	a	DET
eurjchem-2654	479	42	/	/	SYM
eurjchem-2654	479	43	t	t	NOUN
eurjchem-2654	479	44	absent	absent	ADJ
eurjchem-2654	479	45	“	"	PUNCT
eurjchem-2654	479	46	four	four	NUM
eurjchem-2654	479	47	-	-	PUNCT
eurjchem-2654	479	48	way	way	NOUN
eurjchem-2654	479	49	dna	dna	NOUN
eurjchem-2654	479	50	junctions	junction	NOUN
eurjchem-2654	479	51	with	with	ADP
eurjchem-2654	479	52	sticky	sticky	ADJ
eurjchem-2654	479	53	ends	end	NOUN
eurjchem-2654	479	54	”	"	PUNCT
eurjchem-2654	479	55	at	at	ADP
eurjchem-2654	479	56	altered	altered	ADJ
eurjchem-2654	479	57	physiological	physiological	ADJ
eurjchem-2654	479	58	conditions	condition	NOUN
eurjchem-2654	479	59	through	through	ADP
eurjchem-2654	479	60	molecular	molecular	ADJ
eurjchem-2654	479	61	dynamics	dynamic	NOUN
eurjchem-2654	479	62	simulations	simulation	NOUN
eurjchem-2654	479	63	.	.	PUNCT
eurjchem-2654	480	1	plos	plos	PROPN
eurjchem-2654	480	2	one	one	NUM
eurjchem-2654	480	3	2023	2023	NUM
eurjchem-2654	480	4	,	,	PUNCT
eurjchem-2654	480	5	18	18	NUM
eurjchem-2654	480	6	,	,	PUNCT
eurjchem-2654	480	7	e0278755	e0278755	PROPN
eurjchem-2654	480	8	.	.	PUNCT
eurjchem-2654	481	1	[	[	X
eurjchem-2654	481	2	37	37	NUM
eurjchem-2654	481	3	]	]	PUNCT
eurjchem-2654	481	4	.	.	PUNCT
eurjchem-2654	482	1	mulliken	mulliken	PROPN
eurjchem-2654	482	2	,	,	PUNCT
eurjchem-2654	482	3	r.	r.	PROPN
eurjchem-2654	482	4	s.	s.	PROPN
eurjchem-2654	482	5	electronic	electronic	ADJ
eurjchem-2654	482	6	population	population	NOUN
eurjchem-2654	482	7	analysis	analysis	NOUN
eurjchem-2654	482	8	on	on	ADP
eurjchem-2654	482	9	lcao	lcao	NOUN
eurjchem-2654	482	10	-	-	PUNCT
eurjchem-2654	482	11	mo	mo	NOUN
eurjchem-2654	482	12	molecular	molecular	ADJ
eurjchem-2654	482	13	wave	wave	NOUN
eurjchem-2654	482	14	functions	function	NOUN
eurjchem-2654	482	15	.	.	PUNCT
eurjchem-2654	483	1	iii	iii	X
eurjchem-2654	483	2	.	.	PUNCT
eurjchem-2654	483	3	effects	effect	NOUN
eurjchem-2654	483	4	of	of	ADP
eurjchem-2654	483	5	hybridization	hybridization	NOUN
eurjchem-2654	483	6	on	on	ADP
eurjchem-2654	483	7	overlap	overlap	NOUN
eurjchem-2654	483	8	and	and	CCONJ
eurjchem-2654	483	9	gross	gross	ADJ
eurjchem-2654	483	10	ao	ao	PROPN
eurjchem-2654	483	11	populations	population	NOUN
eurjchem-2654	483	12	.	.	PUNCT
eurjchem-2654	484	1	j.	j.	PROPN
eurjchem-2654	484	2	chem	chem	PROPN
eurjchem-2654	484	3	.	.	PUNCT
eurjchem-2654	485	1	phys	phy	NOUN
eurjchem-2654	485	2	.	.	PUNCT
eurjchem-2654	486	1	1955	1955	NUM
eurjchem-2654	486	2	,	,	PUNCT
eurjchem-2654	486	3	23	23	NUM
eurjchem-2654	486	4	,	,	PUNCT
eurjchem-2654	486	5	2338–2342	2338–2342	NUM
eurjchem-2654	486	6	.	.	PUNCT
eurjchem-2654	487	1	[	[	X
eurjchem-2654	487	2	38	38	NUM
eurjchem-2654	487	3	]	]	PUNCT
eurjchem-2654	487	4	.	.	PUNCT
eurjchem-2654	488	1	elshakre	elshakre	ADJ
eurjchem-2654	488	2	,	,	PUNCT
eurjchem-2654	488	3	m.	m.	PROPN
eurjchem-2654	488	4	e.	e.	PROPN
eurjchem-2654	488	5	;	;	PUNCT
eurjchem-2654	488	6	noamaan	noamaan	PROPN
eurjchem-2654	488	7	,	,	PUNCT
eurjchem-2654	488	8	m.	m.	NOUN
eurjchem-2654	488	9	a.	a.	PROPN
eurjchem-2654	488	10	;	;	PUNCT
eurjchem-2654	488	11	moustafa	moustafa	PROPN
eurjchem-2654	488	12	,	,	PUNCT
eurjchem-2654	488	13	h.	h.	PROPN
eurjchem-2654	488	14	;	;	PUNCT
eurjchem-2654	488	15	butt	butt	PROPN
eurjchem-2654	488	16	,	,	PUNCT
eurjchem-2654	488	17	h.	h.	PROPN
eurjchem-2654	488	18	density	density	PROPN
eurjchem-2654	488	19	functional	functional	ADJ
eurjchem-2654	488	20	theory	theory	NOUN
eurjchem-2654	488	21	,	,	PUNCT
eurjchem-2654	488	22	chemical	chemical	NOUN
eurjchem-2654	488	23	reactivity	reactivity	NOUN
eurjchem-2654	488	24	,	,	PUNCT
eurjchem-2654	488	25	pharmacological	pharmacological	ADJ
eurjchem-2654	488	26	potential	potential	NOUN
eurjchem-2654	488	27	and	and	CCONJ
eurjchem-2654	488	28	molecular	molecular	ADJ
eurjchem-2654	488	29	docking	docking	NOUN
eurjchem-2654	488	30	of	of	ADP
eurjchem-2654	488	31	dihydrothiouracil	dihydrothiouracil	NOUN
eurjchem-2654	488	32	-	-	PUNCT
eurjchem-2654	488	33	indenopyridopyrimidines	indenopyridopyrimidine	NOUN
eurjchem-2654	488	34	with	with	ADP
eurjchem-2654	488	35	human	human	NOUN
eurjchem-2654	488	36	-	-	PUNCT
eurjchem-2654	488	37	dna	dna	NOUN
eurjchem-2654	488	38	topoisomerase	topoisomerase	PROPN
eurjchem-2654	488	39	ii	ii	PROPN
eurjchem-2654	488	40	.	.	PUNCT
eurjchem-2654	489	1	int	int	PROPN
eurjchem-2654	489	2	.	.	PUNCT
eurjchem-2654	490	1	j.	j.	PROPN
eurjchem-2654	490	2	mol	mol	PROPN
eurjchem-2654	490	3	.	.	PUNCT
eurjchem-2654	491	1	sci	sci	PROPN
eurjchem-2654	491	2	.	.	PROPN
eurjchem-2654	491	3	2020	2020	NUM
eurjchem-2654	491	4	,	,	PUNCT
eurjchem-2654	491	5	21	21	NUM
eurjchem-2654	491	6	,	,	PUNCT
eurjchem-2654	491	7	1253	1253	NUM
eurjchem-2654	491	8	.	.	PUNCT
eurjchem-2654	492	1	[	[	X
eurjchem-2654	492	2	39	39	NUM
eurjchem-2654	492	3	]	]	PUNCT
eurjchem-2654	492	4	.	.	PUNCT
eurjchem-2654	492	5	yu	yu	PROPN
eurjchem-2654	492	6	,	,	PUNCT
eurjchem-2654	492	7	j.	j.	PROPN
eurjchem-2654	492	8	;	;	PUNCT
eurjchem-2654	492	9	su	su	PROPN
eurjchem-2654	492	10	,	,	PUNCT
eurjchem-2654	492	11	n.	n.	PROPN
eurjchem-2654	492	12	q.	q.	PROPN
eurjchem-2654	492	13	;	;	PUNCT
eurjchem-2654	492	14	yang	yang	PROPN
eurjchem-2654	492	15	,	,	PUNCT
eurjchem-2654	492	16	w.	w.	PROPN
eurjchem-2654	492	17	describing	describe	VERB
eurjchem-2654	492	18	chemical	chemical	NOUN
eurjchem-2654	492	19	reactivity	reactivity	NOUN
eurjchem-2654	492	20	with	with	ADP
eurjchem-2654	492	21	frontier	frontier	NOUN
eurjchem-2654	492	22	molecular	molecular	ADJ
eurjchem-2654	492	23	orbitalets	orbitalet	NOUN
eurjchem-2654	492	24	.	.	PUNCT
eurjchem-2654	493	1	jacs	jacs	PROPN
eurjchem-2654	493	2	au	au	ADP
eurjchem-2654	493	3	2022	2022	NUM
eurjchem-2654	493	4	,	,	PUNCT
eurjchem-2654	493	5	2	2	NUM
eurjchem-2654	493	6	,	,	PUNCT
eurjchem-2654	493	7	1383–1394	1383–1394	NUM
eurjchem-2654	493	8	.	.	PUNCT
eurjchem-2654	494	1	[	[	X
eurjchem-2654	494	2	40	40	NUM
eurjchem-2654	494	3	]	]	PUNCT
eurjchem-2654	494	4	.	.	PUNCT
eurjchem-2654	495	1	yadav	yadav	PROPN
eurjchem-2654	495	2	,	,	PUNCT
eurjchem-2654	495	3	g.	g.	PROPN
eurjchem-2654	495	4	;	;	PUNCT
eurjchem-2654	495	5	yadava	yadava	NUM
eurjchem-2654	495	6	,	,	PUNCT
eurjchem-2654	495	7	u.	u.	VERB
eurjchem-2654	495	8	exploring	explore	VERB
eurjchem-2654	495	9	the	the	DET
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eurjchem-2654	495	11	structure	structure	NOUN
eurjchem-2654	495	12	and	and	CCONJ
eurjchem-2654	495	13	interaction	interaction	NOUN
eurjchem-2654	495	14	mechanism	mechanism	NOUN
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eurjchem-2654	495	16	nucleic	nucleic	ADJ
eurjchem-2654	495	17	acid	acid	NOUN
eurjchem-2654	495	18	bases	basis	NOUN
eurjchem-2654	495	19	on	on	ADP
eurjchem-2654	495	20	pristine	pristine	ADJ
eurjchem-2654	495	21	graphene	graphene	NOUN
eurjchem-2654	495	22	and	and	CCONJ
eurjchem-2654	495	23	beryllium	beryllium	NOUN
eurjchem-2654	495	24	-	-	PUNCT
eurjchem-2654	495	25	oxide	oxide	NOUN
eurjchem-2654	495	26	-	-	PUNCT
eurjchem-2654	495	27	graphene	graphene	NOUN
eurjchem-2654	495	28	layers	layer	NOUN
eurjchem-2654	495	29	.	.	PUNCT
eurjchem-2654	496	1	comput	comput	NOUN
eurjchem-2654	496	2	.	.	PUNCT
eurjchem-2654	497	1	theor	theor	PROPN
eurjchem-2654	497	2	.	.	PUNCT
eurjchem-2654	497	3	chem	chem	PROPN
eurjchem-2654	497	4	.	.	PUNCT
eurjchem-2654	498	1	2024	2024	NUM
eurjchem-2654	498	2	,	,	PUNCT
eurjchem-2654	498	3	1239	1239	NUM
eurjchem-2654	498	4	,	,	PUNCT
eurjchem-2654	498	5	114787	114787	NUM
eurjchem-2654	498	6	.	.	PUNCT
eurjchem-2654	499	1	[	[	X
eurjchem-2654	499	2	41	41	NUM
eurjchem-2654	499	3	]	]	PUNCT
eurjchem-2654	499	4	.	.	PUNCT
eurjchem-2654	500	1	gadre	gadre	PROPN
eurjchem-2654	500	2	,	,	PUNCT
eurjchem-2654	500	3	s.	s.	PROPN
eurjchem-2654	500	4	r.	r.	PROPN
eurjchem-2654	500	5	;	;	PUNCT
eurjchem-2654	500	6	suresh	suresh	PROPN
eurjchem-2654	500	7	,	,	PUNCT
eurjchem-2654	500	8	c.	c.	PROPN
eurjchem-2654	500	9	h.	h.	PROPN
eurjchem-2654	500	10	;	;	PUNCT
eurjchem-2654	500	11	mohan	mohan	PROPN
eurjchem-2654	500	12	,	,	PUNCT
eurjchem-2654	500	13	n.	n.	PROPN
eurjchem-2654	500	14	electrostatic	electrostatic	ADJ
eurjchem-2654	500	15	potential	potential	ADJ
eurjchem-2654	500	16	topology	topology	NOUN
eurjchem-2654	500	17	for	for	ADP
eurjchem-2654	500	18	probing	probe	VERB
eurjchem-2654	500	19	molecular	molecular	ADJ
eurjchem-2654	500	20	structure	structure	NOUN
eurjchem-2654	500	21	,	,	PUNCT
eurjchem-2654	500	22	bonding	bonding	NOUN
eurjchem-2654	500	23	and	and	CCONJ
eurjchem-2654	500	24	reactivity	reactivity	NOUN
eurjchem-2654	500	25	.	.	PUNCT
eurjchem-2654	501	1	molecules	molecule	NOUN
eurjchem-2654	501	2	2021	2021	NUM
eurjchem-2654	501	3	,	,	PUNCT
eurjchem-2654	501	4	26	26	NUM
eurjchem-2654	501	5	(	(	PUNCT
eurjchem-2654	501	6	11	11	NUM
eurjchem-2654	501	7	)	)	PUNCT
eurjchem-2654	501	8	,	,	PUNCT
eurjchem-2654	501	9	3289	3289	NUM
eurjchem-2654	501	10	.	.	PUNCT
eurjchem-2654	502	1	[	[	X
eurjchem-2654	502	2	42	42	NUM
eurjchem-2654	502	3	]	]	PUNCT
eurjchem-2654	502	4	.	.	PUNCT
eurjchem-2654	503	1	kushwaha	kushwaha	PROPN
eurjchem-2654	503	2	,	,	PUNCT
eurjchem-2654	503	3	y.	y.	PROPN
eurjchem-2654	503	4	;	;	PUNCT
eurjchem-2654	503	5	yadava	yadava	NUM
eurjchem-2654	503	6	,	,	PUNCT
eurjchem-2654	503	7	u.	u.	PROPN
eurjchem-2654	503	8	dft	dft	PROPN
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eurjchem-2654	503	10	on	on	ADP
eurjchem-2654	503	11	the	the	DET
eurjchem-2654	503	12	effect	effect	NOUN
eurjchem-2654	503	13	of	of	ADP
eurjchem-2654	503	14	asymmetry	asymmetry	NOUN
eurjchem-2654	503	15	on	on	ADP
eurjchem-2654	503	16	electro	electro	ADJ
eurjchem-2654	503	17	-	-	PUNCT
eurjchem-2654	503	18	optical	optical	ADJ
eurjchem-2654	503	19	properties	property	NOUN
eurjchem-2654	503	20	of	of	ADP
eurjchem-2654	503	21	bent	bent	ADJ
eurjchem-2654	503	22	-	-	PUNCT
eurjchem-2654	503	23	core	core	NOUN
eurjchem-2654	503	24	liquid	liquid	ADJ
eurjchem-2654	503	25	crystals	crystal	NOUN
eurjchem-2654	503	26	.	.	PUNCT
eurjchem-2654	504	1	ph	ph	PROPN
eurjchem-2654	504	2	.	.	PROPN
eurjchem-2654	504	3	transit	transit	PROPN
eurjchem-2654	504	4	.	.	PUNCT
eurjchem-2654	505	1	2025	2025	NUM
eurjchem-2654	505	2	,	,	PUNCT
eurjchem-2654	505	3	98	98	NUM
eurjchem-2654	505	4	(	(	PUNCT
eurjchem-2654	505	5	1	1	NUM
eurjchem-2654	505	6	)	)	PUNCT
eurjchem-2654	505	7	,	,	PUNCT
eurjchem-2654	505	8	55–71	55–71	NOUN
eurjchem-2654	505	9	.	.	PUNCT
eurjchem-2654	506	1	[	[	X
eurjchem-2654	506	2	43	43	NUM
eurjchem-2654	506	3	]	]	PUNCT
eurjchem-2654	506	4	.	.	PUNCT
eurjchem-2654	506	5	parr	parr	PROPN
eurjchem-2654	506	6	,	,	PUNCT
eurjchem-2654	506	7	r.	r.	PROPN
eurjchem-2654	506	8	g.	g.	PROPN
eurjchem-2654	506	9	;	;	PUNCT
eurjchem-2654	506	10	pearson	pearson	PROPN
eurjchem-2654	506	11	,	,	PUNCT
eurjchem-2654	506	12	r.	r.	PROPN
eurjchem-2654	506	13	g.	g.	PROPN
eurjchem-2654	506	14	absolute	absolute	PROPN
eurjchem-2654	506	15	hardness	hardness	NOUN
eurjchem-2654	506	16	:	:	PUNCT
eurjchem-2654	506	17	companion	companion	NOUN
eurjchem-2654	506	18	parameter	parameter	NOUN
eurjchem-2654	506	19	to	to	ADP
eurjchem-2654	506	20	absolute	absolute	ADJ
eurjchem-2654	506	21	electronegativity	electronegativity	NOUN
eurjchem-2654	506	22	.	.	PUNCT
eurjchem-2654	507	1	j.	j.	PROPN
eurjchem-2654	507	2	am	am	PROPN
eurjchem-2654	507	3	.	.	PUNCT
eurjchem-2654	508	1	chem	chem	NOUN
eurjchem-2654	508	2	.	.	PUNCT
eurjchem-2654	509	1	soc	soc	PROPN
eurjchem-2654	509	2	.	.	PUNCT
eurjchem-2654	510	1	1983	1983	NUM
eurjchem-2654	510	2	,	,	PUNCT
eurjchem-2654	510	3	105	105	NUM
eurjchem-2654	510	4	,	,	PUNCT
eurjchem-2654	510	5	7512–7516	7512–7516	NUM
eurjchem-2654	510	6	.	.	PUNCT
eurjchem-2654	511	1	[	[	X
eurjchem-2654	511	2	44	44	NUM
eurjchem-2654	511	3	]	]	PUNCT
eurjchem-2654	511	4	.	.	PUNCT
eurjchem-2654	512	1	lu	lu	PROPN
eurjchem-2654	512	2	,	,	PUNCT
eurjchem-2654	512	3	c.	c.	PROPN
eurjchem-2654	512	4	;	;	PUNCT
eurjchem-2654	512	5	wu	wu	PROPN
eurjchem-2654	512	6	,	,	PUNCT
eurjchem-2654	512	7	c.	c.	PROPN
eurjchem-2654	512	8	;	;	PUNCT
eurjchem-2654	512	9	ghoreishi	ghoreishi	PROPN
eurjchem-2654	512	10	,	,	PUNCT
eurjchem-2654	512	11	d.	d.	PROPN
eurjchem-2654	512	12	;	;	PUNCT
eurjchem-2654	512	13	chen	chen	PROPN
eurjchem-2654	512	14	,	,	PUNCT
eurjchem-2654	512	15	w.	w.	PROPN
eurjchem-2654	512	16	;	;	PUNCT
eurjchem-2654	512	17	wang	wang	PROPN
eurjchem-2654	512	18	,	,	PUNCT
eurjchem-2654	512	19	l.	l.	PROPN
eurjchem-2654	512	20	;	;	PUNCT
eurjchem-2654	512	21	damm	damm	PROPN
eurjchem-2654	512	22	,	,	PUNCT
eurjchem-2654	512	23	w.	w.	PROPN
eurjchem-2654	512	24	;	;	PUNCT
eurjchem-2654	512	25	ross	ross	PROPN
eurjchem-2654	512	26	,	,	PUNCT
eurjchem-2654	512	27	g.	g.	PROPN
eurjchem-2654	512	28	a.	a.	PROPN
eurjchem-2654	512	29	;	;	PUNCT
eurjchem-2654	512	30	dahlgren	dahlgren	PROPN
eurjchem-2654	512	31	,	,	PUNCT
eurjchem-2654	512	32	m.	m.	NOUN
eurjchem-2654	512	33	k.	k.	PROPN
eurjchem-2654	512	34	;	;	PUNCT
eurjchem-2654	512	35	russell	russell	PROPN
eurjchem-2654	512	36	,	,	PUNCT
eurjchem-2654	512	37	e.	e.	PROPN
eurjchem-2654	512	38	;	;	PUNCT
eurjchem-2654	512	39	von	von	PROPN
eurjchem-2654	512	40	bargen	bargen	PROPN
eurjchem-2654	512	41	,	,	PUNCT
eurjchem-2654	512	42	c.	c.	PROPN
eurjchem-2654	512	43	d.	d.	PROPN
eurjchem-2654	512	44	;	;	PUNCT
eurjchem-2654	512	45	abel	abel	PROPN
eurjchem-2654	512	46	,	,	PUNCT
eurjchem-2654	512	47	r.	r.	PROPN
eurjchem-2654	512	48	;	;	PUNCT
eurjchem-2654	512	49	friesner	friesner	NOUN
eurjchem-2654	512	50	,	,	PUNCT
eurjchem-2654	512	51	r.	r.	PROPN
eurjchem-2654	512	52	a.	a.	NOUN
eurjchem-2654	512	53	;	;	PUNCT
eurjchem-2654	512	54	harder	hard	ADV
eurjchem-2654	512	55	,	,	PUNCT
eurjchem-2654	512	56	e.	e.	PROPN
eurjchem-2654	512	57	d.	d.	PROPN
eurjchem-2654	512	58	opls4	opls4	PROPN
eurjchem-2654	512	59	:	:	PUNCT
eurjchem-2654	512	60	improving	improve	VERB
eurjchem-2654	512	61	force	force	NOUN
eurjchem-2654	512	62	field	field	NOUN
eurjchem-2654	512	63	accuracy	accuracy	NOUN
eurjchem-2654	512	64	on	on	ADP
eurjchem-2654	512	65	challenging	challenging	ADJ
eurjchem-2654	512	66	regimes	regime	NOUN
eurjchem-2654	512	67	of	of	ADP
eurjchem-2654	512	68	chemical	chemical	ADJ
eurjchem-2654	512	69	space	space	NOUN
eurjchem-2654	512	70	.	.	PUNCT
eurjchem-2654	513	1	j.	j.	PROPN
eurjchem-2654	513	2	chem	chem	PROPN
eurjchem-2654	513	3	.	.	PUNCT
eurjchem-2654	514	1	theory	theory	NOUN
eurjchem-2654	514	2	comput	comput	NOUN
eurjchem-2654	514	3	.	.	PUNCT
eurjchem-2654	515	1	2021	2021	NUM
eurjchem-2654	515	2	,	,	PUNCT
eurjchem-2654	515	3	17	17	NUM
eurjchem-2654	515	4	,	,	PUNCT
eurjchem-2654	515	5	4291	4291	NUM
eurjchem-2654	515	6	–	–	PUNCT
eurjchem-2654	515	7	4300	4300	NUM
eurjchem-2654	515	8	.	.	PUNCT
eurjchem-2654	516	1	copyright	copyright	NOUN
eurjchem-2654	516	2	©	©	PROPN
eurjchem-2654	516	3	2025	2025	NUM
eurjchem-2654	516	4	by	by	ADP
eurjchem-2654	516	5	authors	author	NOUN
eurjchem-2654	516	6	.	.	PUNCT
eurjchem-2654	517	1	this	this	DET
eurjchem-2654	517	2	work	work	NOUN
eurjchem-2654	517	3	is	be	AUX
eurjchem-2654	517	4	published	publish	VERB
eurjchem-2654	517	5	and	and	CCONJ
eurjchem-2654	517	6	licensed	license	VERB
eurjchem-2654	517	7	by	by	ADP
eurjchem-2654	517	8	atlanta	atlanta	PROPN
eurjchem-2654	517	9	publishing	publishing	PROPN
eurjchem-2654	517	10	house	house	PROPN
eurjchem-2654	517	11	llc	llc	PROPN
eurjchem-2654	517	12	,	,	PUNCT
eurjchem-2654	517	13	atlanta	atlanta	PROPN
eurjchem-2654	517	14	,	,	PUNCT
eurjchem-2654	517	15	ga	ga	PROPN
eurjchem-2654	517	16	,	,	PUNCT
eurjchem-2654	517	17	usa	usa	PROPN
eurjchem-2654	517	18	.	.	PUNCT
eurjchem-2654	518	1	the	the	DET
eurjchem-2654	518	2	full	full	ADJ
eurjchem-2654	518	3	terms	term	NOUN
eurjchem-2654	518	4	of	of	ADP
eurjchem-2654	518	5	this	this	DET
eurjchem-2654	518	6	license	license	NOUN
eurjchem-2654	518	7	are	be	AUX
eurjchem-2654	518	8	available	available	ADJ
eurjchem-2654	518	9	at	at	ADP
eurjchem-2654	518	10	https://www.eurjchem.com/index.php/eurjchem/terms	https://www.eurjchem.com/index.php/eurjchem/term	NOUN
eurjchem-2654	518	11	and	and	CCONJ
eurjchem-2654	518	12	incorporate	incorporate	VERB
eurjchem-2654	518	13	the	the	DET
eurjchem-2654	518	14	creative	creative	ADJ
eurjchem-2654	518	15	commons	common	NOUN
eurjchem-2654	518	16	attribution	attribution	NOUN
eurjchem-2654	518	17	-	-	PUNCT
eurjchem-2654	518	18	non	non	ADJ
eurjchem-2654	518	19	commercial	commercial	NOUN
eurjchem-2654	518	20	(	(	PUNCT
eurjchem-2654	518	21	cc	cc	NOUN
eurjchem-2654	518	22	by	by	ADP
eurjchem-2654	518	23	nc	nc	PROPN
eurjchem-2654	518	24	)	)	PUNCT
eurjchem-2654	518	25	(	(	PUNCT
eurjchem-2654	518	26	international	international	ADJ
eurjchem-2654	518	27	,	,	PUNCT
eurjchem-2654	518	28	v4.0	v4.0	NOUN
eurjchem-2654	518	29	)	)	PUNCT
eurjchem-2654	518	30	license	license	NOUN
eurjchem-2654	518	31	(	(	PUNCT
eurjchem-2654	518	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2654	518	33	)	)	PUNCT
eurjchem-2654	518	34	.	.	PUNCT
eurjchem-2654	519	1	by	by	ADP
eurjchem-2654	519	2	accessing	access	VERB
eurjchem-2654	519	3	the	the	DET
eurjchem-2654	519	4	work	work	NOUN
eurjchem-2654	519	5	,	,	PUNCT
eurjchem-2654	519	6	you	you	PRON
eurjchem-2654	519	7	hereby	hereby	ADV
eurjchem-2654	519	8	accept	accept	VERB
eurjchem-2654	519	9	the	the	DET
eurjchem-2654	519	10	terms	term	NOUN
eurjchem-2654	519	11	.	.	PUNCT
eurjchem-2654	520	1	this	this	PRON
eurjchem-2654	520	2	is	be	AUX
eurjchem-2654	520	3	an	an	DET
eurjchem-2654	520	4	open	open	ADJ
eurjchem-2654	520	5	access	access	NOUN
eurjchem-2654	520	6	article	article	NOUN
eurjchem-2654	520	7	distributed	distribute	VERB
eurjchem-2654	520	8	under	under	ADP
eurjchem-2654	520	9	the	the	DET
eurjchem-2654	520	10	terms	term	NOUN
eurjchem-2654	520	11	and	and	CCONJ
eurjchem-2654	520	12	conditions	condition	NOUN
eurjchem-2654	520	13	of	of	ADP
eurjchem-2654	520	14	the	the	DET
eurjchem-2654	520	15	cc	cc	PROPN
eurjchem-2654	520	16	by	by	ADP
eurjchem-2654	520	17	nc	nc	PROPN
eurjchem-2654	520	18	license	license	PROPN
eurjchem-2654	520	19	,	,	PUNCT
eurjchem-2654	520	20	which	which	PRON
eurjchem-2654	520	21	permits	permit	VERB
eurjchem-2654	520	22	unrestricted	unrestricted	ADJ
eurjchem-2654	520	23	non	non	ADJ
eurjchem-2654	520	24	-	-	ADJ
eurjchem-2654	520	25	commercial	commercial	ADJ
eurjchem-2654	520	26	use	use	NOUN
eurjchem-2654	520	27	,	,	PUNCT
eurjchem-2654	520	28	distribution	distribution	NOUN
eurjchem-2654	520	29	,	,	PUNCT
eurjchem-2654	520	30	and	and	CCONJ
eurjchem-2654	520	31	reproduction	reproduction	NOUN
eurjchem-2654	520	32	in	in	ADP
eurjchem-2654	520	33	any	any	DET
eurjchem-2654	520	34	medium	medium	NOUN
eurjchem-2654	520	35	,	,	PUNCT
eurjchem-2654	520	36	provided	provide	VERB
eurjchem-2654	520	37	the	the	DET
eurjchem-2654	520	38	original	original	ADJ
eurjchem-2654	520	39	work	work	NOUN
eurjchem-2654	520	40	is	be	AUX
eurjchem-2654	520	41	properly	properly	ADV
eurjchem-2654	520	42	cited	cite	VERB
eurjchem-2654	520	43	without	without	ADP
eurjchem-2654	520	44	any	any	DET
eurjchem-2654	520	45	further	further	ADJ
eurjchem-2654	520	46	permission	permission	NOUN
eurjchem-2654	520	47	from	from	ADP
eurjchem-2654	520	48	atlanta	atlanta	PROPN
eurjchem-2654	520	49	publishing	publishing	PROPN
eurjchem-2654	520	50	house	house	PROPN
eurjchem-2654	520	51	llc	llc	PROPN
eurjchem-2654	520	52	(	(	PUNCT
eurjchem-2654	520	53	european	european	PROPN
eurjchem-2654	520	54	journal	journal	PROPN
eurjchem-2654	520	55	of	of	ADP
eurjchem-2654	520	56	chemistry	chemistry	NOUN
eurjchem-2654	520	57	)	)	PUNCT
eurjchem-2654	520	58	.	.	PUNCT
eurjchem-2654	521	1	no	no	DET
eurjchem-2654	521	2	use	use	NOUN
eurjchem-2654	521	3	,	,	PUNCT
eurjchem-2654	521	4	distribution	distribution	NOUN
eurjchem-2654	521	5	,	,	PUNCT
eurjchem-2654	521	6	or	or	CCONJ
eurjchem-2654	521	7	reproduction	reproduction	NOUN
eurjchem-2654	521	8	is	be	AUX
eurjchem-2654	521	9	permitted	permit	VERB
eurjchem-2654	521	10	which	which	PRON
eurjchem-2654	521	11	does	do	AUX
eurjchem-2654	521	12	not	not	PART
eurjchem-2654	521	13	comply	comply	VERB
eurjchem-2654	521	14	with	with	ADP
eurjchem-2654	521	15	these	these	DET
eurjchem-2654	521	16	terms	term	NOUN
eurjchem-2654	521	17	.	.	PUNCT
eurjchem-2654	522	1	permissions	permission	NOUN
eurjchem-2654	522	2	for	for	ADP
eurjchem-2654	522	3	commercial	commercial	ADJ
eurjchem-2654	522	4	use	use	NOUN
eurjchem-2654	522	5	of	of	ADP
eurjchem-2654	522	6	this	this	DET
eurjchem-2654	522	7	work	work	NOUN
eurjchem-2654	522	8	beyond	beyond	ADP
eurjchem-2654	522	9	the	the	DET
eurjchem-2654	522	10	scope	scope	NOUN
eurjchem-2654	522	11	of	of	ADP
eurjchem-2654	522	12	the	the	DET
eurjchem-2654	522	13	license	license	NOUN
eurjchem-2654	522	14	(	(	PUNCT
eurjchem-2654	522	15	https://www.eurjchem.com/index.php/eurjchem/terms	https://www.eurjchem.com/index.php/eurjchem/term	NOUN
eurjchem-2654	522	16	)	)	PUNCT
eurjchem-2654	522	17	are	be	AUX
eurjchem-2654	522	18	administered	administer	VERB
eurjchem-2654	522	19	by	by	ADP
eurjchem-2654	522	20	atlanta	atlanta	PROPN
eurjchem-2654	522	21	publishing	publishing	PROPN
eurjchem-2654	522	22	house	house	PROPN
eurjchem-2654	522	23	llc	llc	PROPN
eurjchem-2654	522	24	(	(	PUNCT
eurjchem-2654	522	25	european	european	PROPN
eurjchem-2654	522	26	journal	journal	PROPN
eurjchem-2654	522	27	of	of	ADP
eurjchem-2654	522	28	chemistry	chemistry	NOUN
eurjchem-2654	522	29	)	)	PUNCT
eurjchem-2654	522	30	.	.	PUNCT
eurjchem-2654	523	1	https://www.eurjchem.com/index.php/eurjchem/terms	https://www.eurjchem.com/index.php/eurjchem/term	VERB
eurjchem-2654	523	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2654	523	3	https://www.eurjchem.com/index.php/eurjchem/terms	https://www.eurjchem.com/index.php/eurjchem/term	NOUN
eurjchem-2654	523	4	1	1	NUM
eurjchem-2654	523	5	.	.	PUNCT
eurjchem-2654	524	1	introduction	introduction	NOUN
eurjchem-2654	524	2	2	2	NUM
eurjchem-2654	524	3	.	.	PUNCT
eurjchem-2654	524	4	experimental	experimental	ADJ
eurjchem-2654	524	5	3	3	NUM
eurjchem-2654	524	6	.	.	PUNCT
eurjchem-2654	524	7	results	result	NOUN
eurjchem-2654	524	8	and	and	CCONJ
eurjchem-2654	524	9	discussion	discussion	NOUN
eurjchem-2654	524	10	3.1	3.1	NUM
eurjchem-2654	524	11	.	.	PUNCT
eurjchem-2654	525	1	molecular	molecular	ADJ
eurjchem-2654	525	2	geometry	geometry	NOUN
eurjchem-2654	525	3	optimizations	optimization	NOUN
eurjchem-2654	525	4	3.2	3.2	NUM
eurjchem-2654	525	5	.	.	PUNCT
eurjchem-2654	526	1	mulliken	mulliken	NOUN
eurjchem-2654	526	2	charge	charge	NOUN
eurjchem-2654	526	3	analyses	analyse	VERB
eurjchem-2654	526	4	3.3	3.3	NUM
eurjchem-2654	526	5	.	.	PUNCT
eurjchem-2654	527	1	homo	homo	NOUN
eurjchem-2654	527	2	-	-	PUNCT
eurjchem-2654	527	3	lumo	lumo	NOUN
eurjchem-2654	527	4	analysis	analysis	NOUN
eurjchem-2654	527	5	3.4	3.4	NUM
eurjchem-2654	527	6	.	.	PUNCT
eurjchem-2654	528	1	molecular	molecular	ADJ
eurjchem-2654	528	2	electrostatic	electrostatic	ADJ
eurjchem-2654	528	3	potential	potential	ADJ
eurjchem-2654	528	4	3.5	3.5	NUM
eurjchem-2654	528	5	.	.	PUNCT
eurjchem-2654	529	1	infrared	infrare	VERB
eurjchem-2654	529	2	spectra	spectra	PROPN
eurjchem-2654	529	3	3.6	3.6	NUM
eurjchem-2654	529	4	.	.	PUNCT
eurjchem-2654	530	1	thermodynamic	thermodynamic	ADJ
eurjchem-2654	530	2	properties	property	NOUN
eurjchem-2654	530	3	of	of	ADP
eurjchem-2654	530	4	compounds	compound	NOUN
eurjchem-2654	530	5	1	1	NUM
eurjchem-2654	530	6	,	,	PUNCT
eurjchem-2654	530	7	2	2	NUM
eurjchem-2654	530	8	and	and	CCONJ
eurjchem-2654	530	9	3	3	NUM
eurjchem-2654	530	10	3.7	3.7	NUM
eurjchem-2654	530	11	.	.	PUNCT
eurjchem-2654	531	1	global	global	ADJ
eurjchem-2654	531	2	reactivity	reactivity	NOUN
eurjchem-2654	531	3	3.8	3.8	NUM
eurjchem-2654	531	4	.	.	PUNCT
eurjchem-2654	532	1	docking	docking	NOUN
eurjchem-2654	532	2	and	and	CCONJ
eurjchem-2654	532	3	binding	bind	VERB
eurjchem-2654	532	4	pose	pose	VERB
eurjchem-2654	532	5	analysis	analysis	NOUN
eurjchem-2654	532	6	3.9	3.9	NUM
eurjchem-2654	532	7	.	.	PUNCT
eurjchem-2654	533	1	explicit	explicit	ADJ
eurjchem-2654	533	2	solvent	solvent	ADJ
eurjchem-2654	533	3	molecular	molecular	ADJ
eurjchem-2654	533	4	dynamics	dynamic	NOUN
eurjchem-2654	533	5	simulation	simulation	NOUN
eurjchem-2654	533	6	analysis	analysis	NOUN
eurjchem-2654	533	7	4	4	NUM
eurjchem-2654	533	8	.	.	PUNCT
eurjchem-2654	534	1	conclusions	conclusion	NOUN
eurjchem-2654	534	2	acknowledgements	acknowledgement	VERB
eurjchem-2654	534	3	disclosure	disclosure	NOUN
eurjchem-2654	534	4	statement	statement	NOUN
eurjchem-2654	534	5	credit	credit	NOUN
eurjchem-2654	534	6	authorship	authorship	NOUN
eurjchem-2654	534	7	contribution	contribution	NOUN
eurjchem-2654	534	8	statement	statement	NOUN
eurjchem-2654	534	9	funding	fund	VERB
eurjchem-2654	534	10	orcid	orcid	NOUN
eurjchem-2654	534	11	and	and	CCONJ
eurjchem-2654	534	12	email	email	NOUN
eurjchem-2654	534	13	references	reference	NOUN
eurjchem-2654	534	14	printfield10	printfield10	PROPN
eurjchem-2654	534	15	:	:	PUNCT
eurjchem-2654	534	16	printfield11	printfield11	NOUN
eurjchem-2654	534	17	:	:	PUNCT
eurjchem-2654	534	18	printfield12	printfield12	PROPN
eurjchem-2654	534	19	:	:	PUNCT
eurjchem-2654	534	20	printfield13	printfield13	VERB
eurjchem-2654	534	21	:	:	PUNCT
eurjchem-2654	534	22	printfield14	printfield14	NOUN
eurjchem-2654	534	23	:	:	PUNCT
eurjchem-2654	534	24	printfield15	printfield15	NOUN
eurjchem-2654	534	25	:	:	PUNCT
eurjchem-2654	534	26	printfield16	printfield16	ADJ
eurjchem-2654	534	27	:	:	PUNCT
eurjchem-2654	534	28	printfield17	printfield17	NOUN
eurjchem-2654	534	29	:	:	PUNCT
eurjchem-2654	534	30	printfield18	printfield18	NOUN
eurjchem-2654	534	31	:	:	PUNCT
eurjchem-2654	534	32	printfield19	printfield19	NOUN
eurjchem-2654	534	33	:	:	PUNCT
eurjchem-2654	534	34	printfield110	printfield110	PROPN
eurjchem-2654	534	35	:	:	PUNCT
eurjchem-2654	534	36	printfield111	printfield111	PROPN
eurjchem-2654	534	37	:	:	PUNCT
eurjchem-2654	534	38	printfield112	printfield112	PROPN
eurjchem-2654	534	39	:	:	PUNCT
eurjchem-2654	534	40	printfield113	printfield113	ADJ
eurjchem-2654	534	41	:	:	PUNCT
eurjchem-2654	534	42	printfield114	printfield114	PROPN
eurjchem-2654	534	43	:	:	PUNCT
eurjchem-2654	534	44	printfield20	printfield20	PROPN
eurjchem-2654	534	45	:	:	PUNCT
eurjchem-2654	534	46	printfield21	printfield21	ADJ
eurjchem-2654	534	47	:	:	PUNCT
eurjchem-2654	534	48	printfield22	printfield22	NOUN
eurjchem-2654	534	49	:	:	PUNCT
eurjchem-2654	534	50	printfield23	printfield23	NOUN
eurjchem-2654	534	51	:	:	PUNCT
eurjchem-2654	534	52	printfield24	printfield24	NOUN
eurjchem-2654	534	53	:	:	PUNCT
eurjchem-2654	534	54	printfield25	printfield25	NOUN
eurjchem-2654	534	55	:	:	PUNCT
eurjchem-2654	534	56	printfield26	printfield26	ADJ
eurjchem-2654	534	57	:	:	PUNCT
eurjchem-2654	534	58	printfield27	printfield27	NOUN
eurjchem-2654	534	59	:	:	PUNCT
eurjchem-2654	534	60	printfield28	printfield28	NOUN
eurjchem-2654	534	61	:	:	PUNCT
eurjchem-2654	534	62	printfield29	printfield29	ADV
eurjchem-2654	534	63	:	:	PUNCT
eurjchem-2654	534	64	printfield210	printfield210	PROPN
eurjchem-2654	534	65	:	:	PUNCT
eurjchem-2654	534	66	printfield211	printfield211	PROPN
eurjchem-2654	534	67	:	:	PUNCT
eurjchem-2654	534	68	printfield212	printfield212	PROPN
eurjchem-2654	534	69	:	:	PUNCT
eurjchem-2654	534	70	printfield213	printfield213	PROPN
eurjchem-2654	534	71	:	:	PUNCT
eurjchem-2654	534	72	printfield214	printfield214	PROPN
eurjchem-2654	534	73	:	:	PUNCT