id	sid	tid	token	lemma	pos
eurjchem-2165	1	1	investigations	investigation	NOUN
eurjchem-2165	1	2	on	on	ADP
eurjchem-2165	1	3	spectroscopic	spectroscopic	ADJ
eurjchem-2165	1	4	characterizations	characterization	NOUN
eurjchem-2165	1	5	,	,	PUNCT
eurjchem-2165	1	6	molecular	molecular	ADJ
eurjchem-2165	1	7	docking	docking	NOUN
eurjchem-2165	1	8	,	,	PUNCT
eurjchem-2165	1	9	nbo	nbo	INTJ
eurjchem-2165	1	10	,	,	PUNCT
eurjchem-2165	1	11	drug	drug	NOUN
eurjchem-2165	1	12	-	-	PUNCT
eurjchem-2165	1	13	likeness	likeness	NOUN
eurjchem-2165	1	14	,	,	PUNCT
eurjchem-2165	1	15	and	and	CCONJ
eurjchem-2165	1	16	adme	adme	VERB
eurjchem-2165	1	17	properties	property	NOUN
eurjchem-2165	1	18	of	of	ADP
eurjchem-2165	1	19	4h-1,2,4	4h-1,2,4	NUM
eurjchem-2165	1	20	-	-	PUNCT
eurjchem-2165	1	21	triazol-4	triazol-4	NUM
eurjchem-2165	1	22	-	-	PUNCT
eurjchem-2165	1	23	amine	amine	NOUN
eurjchem-2165	1	24	by	by	ADP
eurjchem-2165	1	25	combined	combined	ADJ
eurjchem-2165	1	26	computational	computational	ADJ
eurjchem-2165	1	27	approach	approach	NOUN
eurjchem-2165	1	28	european	european	PROPN
eurjchem-2165	1	29	journal	journal	PROPN
eurjchem-2165	1	30	of	of	ADP
eurjchem-2165	1	31	chemistry	chemistry	NOUN
eurjchem-2165	1	32	12	12	NUM
eurjchem-2165	1	33	(	(	PUNCT
eurjchem-2165	1	34	4	4	NUM
eurjchem-2165	1	35	)	)	PUNCT
eurjchem-2165	1	36	(	(	PUNCT
eurjchem-2165	1	37	2021	2021	NUM
eurjchem-2165	1	38	)	)	PUNCT
eurjchem-2165	1	39	401	401	NUM
eurjchem-2165	1	40	-	-	SYM
eurjchem-2165	1	41	411	411	NUM
eurjchem-2165	1	42	european	european	ADJ
eurjchem-2165	1	43	journal	journal	PROPN
eurjchem-2165	1	44	of	of	ADP
eurjchem-2165	1	45	chemistry	chemistry	NOUN
eurjchem-2165	1	46	issn	issn	VERB
eurjchem-2165	1	47	2153	2153	NUM
eurjchem-2165	1	48	-	-	SYM
eurjchem-2165	1	49	2249	2249	NUM
eurjchem-2165	1	50	(	(	PUNCT
eurjchem-2165	1	51	print	print	NOUN
eurjchem-2165	1	52	)	)	PUNCT
eurjchem-2165	1	53	/	/	PUNCT
eurjchem-2165	1	54	issn	issn	PROPN
eurjchem-2165	1	55	2153	2153	NUM
eurjchem-2165	1	56	-	-	SYM
eurjchem-2165	1	57	2257	2257	NUM
eurjchem-2165	1	58	(	(	PUNCT
eurjchem-2165	1	59	online	online	ADJ
eurjchem-2165	1	60	)	)	PUNCT
eurjchem-2165	1	61	–	–	PUNCT
eurjchem-2165	2	1	copyright	copyright	NOUN
eurjchem-2165	2	2	©	©	PROPN
eurjchem-2165	2	3	2021	2021	NUM
eurjchem-2165	2	4	the	the	DET
eurjchem-2165	2	5	authors	author	NOUN
eurjchem-2165	2	6	–	–	PUNCT
eurjchem-2165	2	7	atlanta	atlanta	PROPN
eurjchem-2165	2	8	publishing	publishing	PROPN
eurjchem-2165	2	9	house	house	PROPN
eurjchem-2165	2	10	llc	llc	PROPN
eurjchem-2165	2	11	–	–	PUNCT
eurjchem-2165	2	12	printed	print	VERB
eurjchem-2165	2	13	in	in	ADP
eurjchem-2165	2	14	the	the	DET
eurjchem-2165	2	15	usa	usa	PROPN
eurjchem-2165	2	16	.	.	PUNCT
eurjchem-2165	3	1	this	this	DET
eurjchem-2165	3	2	work	work	NOUN
eurjchem-2165	3	3	is	be	AUX
eurjchem-2165	3	4	published	publish	VERB
eurjchem-2165	3	5	and	and	CCONJ
eurjchem-2165	3	6	licensed	license	VERB
eurjchem-2165	3	7	by	by	ADP
eurjchem-2165	3	8	atlanta	atlanta	PROPN
eurjchem-2165	3	9	publishing	publishing	PROPN
eurjchem-2165	3	10	house	house	PROPN
eurjchem-2165	3	11	llc	llc	PROPN
eurjchem-2165	3	12	–	–	PUNCT
eurjchem-2165	3	13	cc	cc	PROPN
eurjchem-2165	3	14	by	by	ADP
eurjchem-2165	3	15	nc	nc	PROPN
eurjchem-2165	3	16	–	–	PUNCT
eurjchem-2165	3	17	some	some	DET
eurjchem-2165	3	18	rights	right	NOUN
eurjchem-2165	3	19	reserved	reserve	VERB
eurjchem-2165	3	20	.	.	PUNCT
eurjchem-2165	4	1	https://dx.doi.org/10.5155/eurjchem.12.4.401-411.2165	https://dx.doi.org/10.5155/eurjchem.12.4.401-411.2165	PROPN
eurjchem-2165	4	2	european	european	PROPN
eurjchem-2165	4	3	journal	journal	PROPN
eurjchem-2165	4	4	of	of	ADP
eurjchem-2165	4	5	chemistry	chemistry	NOUN
eurjchem-2165	4	6	view	view	NOUN
eurjchem-2165	4	7	journal	journal	PROPN
eurjchem-2165	4	8	online	online	PROPN
eurjchem-2165	4	9	view	view	NOUN
eurjchem-2165	4	10	article	article	NOUN
eurjchem-2165	4	11	online	online	ADJ
eurjchem-2165	4	12	investigations	investigation	NOUN
eurjchem-2165	4	13	on	on	ADP
eurjchem-2165	4	14	spectroscopic	spectroscopic	ADJ
eurjchem-2165	4	15	characterizations	characterization	NOUN
eurjchem-2165	4	16	,	,	PUNCT
eurjchem-2165	4	17	molecular	molecular	ADJ
eurjchem-2165	4	18	docking	docking	NOUN
eurjchem-2165	4	19	,	,	PUNCT
eurjchem-2165	4	20	nbo	nbo	INTJ
eurjchem-2165	4	21	,	,	PUNCT
eurjchem-2165	4	22	drug	drug	NOUN
eurjchem-2165	4	23	-	-	PUNCT
eurjchem-2165	4	24	likeness	likeness	NOUN
eurjchem-2165	4	25	,	,	PUNCT
eurjchem-2165	4	26	and	and	CCONJ
eurjchem-2165	4	27	adme	adme	VERB
eurjchem-2165	4	28	properties	property	NOUN
eurjchem-2165	4	29	of	of	ADP
eurjchem-2165	4	30	4h-1,2,4	4h-1,2,4	NUM
eurjchem-2165	4	31	-	-	PUNCT
eurjchem-2165	4	32	triazol-4	triazol-4	NUM
eurjchem-2165	4	33	-	-	PUNCT
eurjchem-2165	4	34	amine	amine	NOUN
eurjchem-2165	4	35	by	by	ADP
eurjchem-2165	4	36	combined	combined	ADJ
eurjchem-2165	4	37	computational	computational	ADJ
eurjchem-2165	4	38	approach	approach	NOUN
eurjchem-2165	4	39	sibel	sibel	NOUN
eurjchem-2165	4	40	celik	celik	VERB
eurjchem-2165	4	41	1	1	NUM
eurjchem-2165	4	42	,	,	PUNCT
eurjchem-2165	4	43	*	*	PUNCT
eurjchem-2165	4	44	and	and	CCONJ
eurjchem-2165	4	45	senay	senay	VERB
eurjchem-2165	4	46	yurdakul	yurdakul	NOUN
eurjchem-2165	4	47	2	2	NUM
eurjchem-2165	4	48	1	1	NUM
eurjchem-2165	4	49	department	department	NOUN
eurjchem-2165	4	50	of	of	ADP
eurjchem-2165	4	51	health	health	PROPN
eurjchem-2165	4	52	care	care	NOUN
eurjchem-2165	4	53	services	service	NOUN
eurjchem-2165	4	54	,	,	PUNCT
eurjchem-2165	4	55	ahi	ahi	X
eurjchem-2165	4	56	evran	evran	PROPN
eurjchem-2165	4	57	university	university	PROPN
eurjchem-2165	4	58	,	,	PUNCT
eurjchem-2165	4	59	kırşehir	kırşehir	PROPN
eurjchem-2165	4	60	,	,	PUNCT
eurjchem-2165	4	61	40100	40100	NUM
eurjchem-2165	4	62	,	,	PUNCT
eurjchem-2165	4	63	turkey	turkey	NOUN
eurjchem-2165	4	64	sibelcelik@ahievran.edu.tr	sibelcelik@ahievran.edu.tr	PROPN
eurjchem-2165	4	65	(	(	PUNCT
eurjchem-2165	4	66	s.c	s.c	PROPN
eurjchem-2165	4	67	.	.	PROPN
eurjchem-2165	4	68	)	)	PUNCT
eurjchem-2165	4	69	2	2	NUM
eurjchem-2165	4	70	department	department	NOUN
eurjchem-2165	4	71	of	of	ADP
eurjchem-2165	4	72	physics	physics	PROPN
eurjchem-2165	4	73	,	,	PUNCT
eurjchem-2165	4	74	faculty	faculty	NOUN
eurjchem-2165	4	75	of	of	ADP
eurjchem-2165	4	76	science	science	NOUN
eurjchem-2165	4	77	,	,	PUNCT
eurjchem-2165	4	78	gazi	gazi	PROPN
eurjchem-2165	4	79	university	university	PROPN
eurjchem-2165	4	80	,	,	PUNCT
eurjchem-2165	4	81	ankara	ankara	PROPN
eurjchem-2165	4	82	,	,	PUNCT
eurjchem-2165	4	83	06500	06500	NUM
eurjchem-2165	4	84	,	,	PUNCT
eurjchem-2165	4	85	turkey	turkey	PROPN
eurjchem-2165	4	86	senayy@gazi.edu.tr	senayy@gazi.edu.tr	PROPN
eurjchem-2165	4	87	(	(	PUNCT
eurjchem-2165	4	88	s.y	s.y	PROPN
eurjchem-2165	4	89	.	.	PUNCT
eurjchem-2165	4	90	)	)	PUNCT
eurjchem-2165	5	1	*	*	PUNCT
eurjchem-2165	5	2	corresponding	correspond	VERB
eurjchem-2165	5	3	author	author	NOUN
eurjchem-2165	5	4	at	at	ADP
eurjchem-2165	5	5	:	:	PUNCT
eurjchem-2165	5	6	department	department	PROPN
eurjchem-2165	5	7	of	of	ADP
eurjchem-2165	5	8	health	health	PROPN
eurjchem-2165	5	9	care	care	NOUN
eurjchem-2165	5	10	services	service	NOUN
eurjchem-2165	5	11	,	,	PUNCT
eurjchem-2165	5	12	ahi	ahi	X
eurjchem-2165	5	13	evran	evran	PROPN
eurjchem-2165	5	14	university	university	PROPN
eurjchem-2165	5	15	,	,	PUNCT
eurjchem-2165	5	16	kırşehir	kırşehir	PROPN
eurjchem-2165	5	17	,	,	PUNCT
eurjchem-2165	5	18	40100	40100	NUM
eurjchem-2165	5	19	,	,	PUNCT
eurjchem-2165	5	20	turkey	turkey	NOUN
eurjchem-2165	5	21	.	.	PUNCT
eurjchem-2165	6	1	e	e	X
eurjchem-2165	6	2	-	-	NOUN
eurjchem-2165	6	3	mail	mail	NOUN
eurjchem-2165	6	4	:	:	PUNCT
eurjchem-2165	6	5	sibelcelik@ahievran.edu.tr	sibelcelik@ahievran.edu.tr	PROPN
eurjchem-2165	6	6	(	(	PUNCT
eurjchem-2165	6	7	s.	s.	PROPN
eurjchem-2165	6	8	celik	celik	PROPN
eurjchem-2165	6	9	)	)	PUNCT
eurjchem-2165	6	10	.	.	PUNCT
eurjchem-2165	7	1	10.5155	10.5155	NUM
eurjchem-2165	7	2	/	/	SYM
eurjchem-2165	7	3	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	7	4	-	-	PUNCT
eurjchem-2165	7	5	411.2165	411.2165	NUM
eurjchem-2165	7	6	received	receive	VERB
eurjchem-2165	7	7	:	:	PUNCT
eurjchem-2165	7	8	29	29	NUM
eurjchem-2165	7	9	july	july	NOUN
eurjchem-2165	7	10	2021	2021	NUM
eurjchem-2165	7	11	received	receive	VERB
eurjchem-2165	7	12	in	in	ADP
eurjchem-2165	7	13	revised	revise	VERB
eurjchem-2165	7	14	form	form	NOUN
eurjchem-2165	7	15	:	:	PUNCT
eurjchem-2165	7	16	13	13	NUM
eurjchem-2165	7	17	september	september	PROPN
eurjchem-2165	7	18	2021	2021	NUM
eurjchem-2165	7	19	accepted	accept	VERB
eurjchem-2165	7	20	:	:	PUNCT
eurjchem-2165	7	21	14	14	NUM
eurjchem-2165	7	22	september	september	PROPN
eurjchem-2165	7	23	2021	2021	NUM
eurjchem-2165	7	24	published	publish	VERB
eurjchem-2165	7	25	online	online	ADV
eurjchem-2165	7	26	:	:	PUNCT
eurjchem-2165	7	27	31	31	NUM
eurjchem-2165	7	28	december	december	PROPN
eurjchem-2165	7	29	2021	2021	NUM
eurjchem-2165	7	30	printed	print	VERB
eurjchem-2165	7	31	:	:	PUNCT
eurjchem-2165	7	32	31	31	NUM
eurjchem-2165	7	33	december	december	PROPN
eurjchem-2165	7	34	2021	2021	NUM
eurjchem-2165	7	35	in	in	ADP
eurjchem-2165	7	36	this	this	DET
eurjchem-2165	7	37	study	study	NOUN
eurjchem-2165	7	38	,	,	PUNCT
eurjchem-2165	7	39	the	the	DET
eurjchem-2165	7	40	spectroscopic	spectroscopic	ADJ
eurjchem-2165	7	41	characterization	characterization	NOUN
eurjchem-2165	7	42	,	,	PUNCT
eurjchem-2165	7	43	frontier	frontier	NOUN
eurjchem-2165	7	44	molecular	molecular	ADJ
eurjchem-2165	7	45	orbital	orbital	ADJ
eurjchem-2165	7	46	analysis	analysis	NOUN
eurjchem-2165	7	47	,	,	PUNCT
eurjchem-2165	7	48	and	and	CCONJ
eurjchem-2165	7	49	natural	natural	ADJ
eurjchem-2165	7	50	bond	bond	NOUN
eurjchem-2165	7	51	orbital	orbital	ADJ
eurjchem-2165	7	52	analysis	analysis	NOUN
eurjchem-2165	7	53	(	(	PUNCT
eurjchem-2165	7	54	nbo	nbo	NOUN
eurjchem-2165	7	55	)	)	PUNCT
eurjchem-2165	7	56	analysis	analysis	NOUN
eurjchem-2165	7	57	were	be	AUX
eurjchem-2165	7	58	executed	execute	VERB
eurjchem-2165	7	59	to	to	PART
eurjchem-2165	7	60	determine	determine	VERB
eurjchem-2165	7	61	the	the	DET
eurjchem-2165	7	62	movement	movement	NOUN
eurjchem-2165	7	63	of	of	ADP
eurjchem-2165	7	64	electrons	electron	NOUN
eurjchem-2165	7	65	within	within	ADP
eurjchem-2165	7	66	the	the	DET
eurjchem-2165	7	67	molecule	molecule	NOUN
eurjchem-2165	7	68	and	and	CCONJ
eurjchem-2165	7	69	the	the	DET
eurjchem-2165	7	70	stability	stability	NOUN
eurjchem-2165	7	71	,	,	PUNCT
eurjchem-2165	7	72	and	and	CCONJ
eurjchem-2165	7	73	charge	charge	NOUN
eurjchem-2165	7	74	delocalization	delocalization	NOUN
eurjchem-2165	7	75	of	of	ADP
eurjchem-2165	7	76	the	the	DET
eurjchem-2165	7	77	4h-1,2,4triazol-4	4h-1,2,4triazol-4	NOUN
eurjchem-2165	7	78	-	-	PUNCT
eurjchem-2165	7	79	amine	amine	ADJ
eurjchem-2165	7	80	(	(	PUNCT
eurjchem-2165	7	81	4	4	NUM
eurjchem-2165	7	82	-	-	NUM
eurjchem-2165	7	83	aht	aht	VERB
eurjchem-2165	7	84	)	)	PUNCT
eurjchem-2165	7	85	through	through	ADP
eurjchem-2165	7	86	density	density	NOUN
eurjchem-2165	7	87	functional	functional	ADJ
eurjchem-2165	7	88	theory	theory	NOUN
eurjchem-2165	7	89	(	(	PUNCT
eurjchem-2165	7	90	dft	dft	NOUN
eurjchem-2165	7	91	)	)	PUNCT
eurjchem-2165	7	92	approach	approach	NOUN
eurjchem-2165	7	93	and	and	CCONJ
eurjchem-2165	7	94	b3lyp/6311++g(d	b3lyp/6311++g(d	PROPN
eurjchem-2165	7	95	,	,	PUNCT
eurjchem-2165	7	96	p	p	NOUN
eurjchem-2165	7	97	)	)	PUNCT
eurjchem-2165	7	98	level	level	NOUN
eurjchem-2165	7	99	of	of	ADP
eurjchem-2165	7	100	theory	theory	NOUN
eurjchem-2165	7	101	.	.	PUNCT
eurjchem-2165	8	1	surface	surface	NOUN
eurjchem-2165	8	2	plots	plot	NOUN
eurjchem-2165	8	3	of	of	ADP
eurjchem-2165	8	4	the	the	DET
eurjchem-2165	8	5	hybrids	hybrid	NOUN
eurjchem-2165	8	6	’	'	PUNCT
eurjchem-2165	8	7	molecular	molecular	ADJ
eurjchem-2165	8	8	electrostatic	electrostatic	ADJ
eurjchem-2165	8	9	potential	potential	NOUN
eurjchem-2165	8	10	(	(	PUNCT
eurjchem-2165	8	11	mep	mep	PROPN
eurjchem-2165	8	12	)	)	PUNCT
eurjchem-2165	8	13	revealed	reveal	VERB
eurjchem-2165	8	14	probable	probable	ADJ
eurjchem-2165	8	15	electrophilic	electrophilic	ADJ
eurjchem-2165	8	16	and	and	CCONJ
eurjchem-2165	8	17	nucleophilic	nucleophilic	ADJ
eurjchem-2165	8	18	attacking	attacking	NOUN
eurjchem-2165	8	19	sites	site	NOUN
eurjchem-2165	8	20	.	.	PUNCT
eurjchem-2165	9	1	the	the	DET
eurjchem-2165	9	2	discussed	discuss	VERB
eurjchem-2165	9	3	ligand	ligand	NOUN
eurjchem-2165	9	4	were	be	AUX
eurjchem-2165	9	5	observed	observe	VERB
eurjchem-2165	9	6	to	to	PART
eurjchem-2165	9	7	be	be	AUX
eurjchem-2165	9	8	characterized	characterize	VERB
eurjchem-2165	9	9	by	by	ADP
eurjchem-2165	9	10	various	various	ADJ
eurjchem-2165	9	11	spectral	spectral	ADJ
eurjchem-2165	9	12	studies	study	NOUN
eurjchem-2165	9	13	(	(	PUNCT
eurjchem-2165	9	14	ft	ft	NOUN
eurjchem-2165	9	15	-	-	PUNCT
eurjchem-2165	9	16	ir	ir	NOUN
eurjchem-2165	9	17	,	,	PUNCT
eurjchem-2165	9	18	uv	uv	NOUN
eurjchem-2165	9	19	-	-	PUNCT
eurjchem-2165	9	20	vis	vis	X
eurjchem-2165	9	21	)	)	PUNCT
eurjchem-2165	9	22	.	.	PUNCT
eurjchem-2165	10	1	the	the	DET
eurjchem-2165	10	2	calculated	calculate	VERB
eurjchem-2165	10	3	ir	ir	PROPN
eurjchem-2165	10	4	was	be	AUX
eurjchem-2165	10	5	found	find	VERB
eurjchem-2165	10	6	to	to	PART
eurjchem-2165	10	7	be	be	AUX
eurjchem-2165	10	8	correlated	correlate	VERB
eurjchem-2165	10	9	with	with	ADP
eurjchem-2165	10	10	experimental	experimental	ADJ
eurjchem-2165	10	11	values	value	NOUN
eurjchem-2165	10	12	.	.	PUNCT
eurjchem-2165	11	1	the	the	DET
eurjchem-2165	11	2	uv	uv	NOUN
eurjchem-2165	11	3	-	-	PUNCT
eurjchem-2165	11	4	vis	vis	X
eurjchem-2165	11	5	data	datum	NOUN
eurjchem-2165	11	6	of	of	ADP
eurjchem-2165	11	7	the	the	DET
eurjchem-2165	11	8	molecule	molecule	NOUN
eurjchem-2165	11	9	was	be	AUX
eurjchem-2165	11	10	used	use	VERB
eurjchem-2165	11	11	to	to	PART
eurjchem-2165	11	12	analyze	analyze	VERB
eurjchem-2165	11	13	the	the	DET
eurjchem-2165	11	14	visible	visible	ADJ
eurjchem-2165	11	15	absorption	absorption	NOUN
eurjchem-2165	11	16	maximum	maximum	ADJ
eurjchem-2165	11	17	(	(	PUNCT
eurjchem-2165	11	18	λmax	λmax	NOUN
eurjchem-2165	11	19	)	)	PUNCT
eurjchem-2165	11	20	using	use	VERB
eurjchem-2165	11	21	the	the	DET
eurjchem-2165	11	22	timedependent	timedependent	NOUN
eurjchem-2165	11	23	dft	dft	PROPN
eurjchem-2165	11	24	method	method	NOUN
eurjchem-2165	11	25	.	.	PUNCT
eurjchem-2165	12	1	since	since	SCONJ
eurjchem-2165	12	2	the	the	DET
eurjchem-2165	12	3	principle	principle	NOUN
eurjchem-2165	12	4	of	of	ADP
eurjchem-2165	12	5	drug	drug	NOUN
eurjchem-2165	12	6	-	-	PUNCT
eurjchem-2165	12	7	likeness	likeness	NOUN
eurjchem-2165	12	8	is	be	AUX
eurjchem-2165	12	9	usually	usually	ADV
eurjchem-2165	12	10	used	use	VERB
eurjchem-2165	12	11	in	in	ADP
eurjchem-2165	12	12	combinatorial	combinatorial	ADJ
eurjchem-2165	12	13	chemistry	chemistry	NOUN
eurjchem-2165	12	14	to	to	PART
eurjchem-2165	12	15	minimize	minimize	VERB
eurjchem-2165	12	16	depletion	depletion	NOUN
eurjchem-2165	12	17	in	in	ADP
eurjchem-2165	12	18	pharmacological	pharmacological	ADJ
eurjchem-2165	12	19	investigations	investigation	NOUN
eurjchem-2165	12	20	and	and	CCONJ
eurjchem-2165	12	21	growth	growth	NOUN
eurjchem-2165	12	22	,	,	PUNCT
eurjchem-2165	12	23	druglikeness	druglikeness	NOUN
eurjchem-2165	12	24	and	and	CCONJ
eurjchem-2165	12	25	adme	adme	NOUN
eurjchem-2165	12	26	properties	property	NOUN
eurjchem-2165	12	27	were	be	AUX
eurjchem-2165	12	28	calculated	calculate	VERB
eurjchem-2165	12	29	in	in	ADP
eurjchem-2165	12	30	this	this	DET
eurjchem-2165	12	31	research	research	NOUN
eurjchem-2165	12	32	to	to	PART
eurjchem-2165	12	33	establish	establish	VERB
eurjchem-2165	12	34	4	4	NUM
eurjchem-2165	12	35	-	-	PUNCT
eurjchem-2165	12	36	aht	aht	VERB
eurjchem-2165	12	37	molecule	molecule	NOUN
eurjchem-2165	12	38	bioavailability	bioavailability	NOUN
eurjchem-2165	12	39	.	.	PUNCT
eurjchem-2165	13	1	furthermore	furthermore	ADV
eurjchem-2165	13	2	,	,	PUNCT
eurjchem-2165	13	3	molecular	molecular	ADJ
eurjchem-2165	13	4	docking	docking	NOUN
eurjchem-2165	13	5	studies	study	NOUN
eurjchem-2165	13	6	were	be	AUX
eurjchem-2165	13	7	carried	carry	VERB
eurjchem-2165	13	8	out	out	ADP
eurjchem-2165	13	9	.	.	PUNCT
eurjchem-2165	14	1	molecular	molecular	ADJ
eurjchem-2165	14	2	docking	docking	NOUN
eurjchem-2165	14	3	analysis	analysis	NOUN
eurjchem-2165	14	4	was	be	AUX
eurjchem-2165	14	5	performed	perform	VERB
eurjchem-2165	14	6	for	for	ADP
eurjchem-2165	14	7	the	the	DET
eurjchem-2165	14	8	title	title	NOUN
eurjchem-2165	14	9	ligand	ligand	NOUN
eurjchem-2165	14	10	inside	inside	ADP
eurjchem-2165	14	11	the	the	DET
eurjchem-2165	14	12	active	active	ADJ
eurjchem-2165	14	13	site	site	NOUN
eurjchem-2165	14	14	of	of	ADP
eurjchem-2165	14	15	the	the	DET
eurjchem-2165	14	16	epidermal	epidermal	ADJ
eurjchem-2165	14	17	growth	growth	NOUN
eurjchem-2165	14	18	factor	factor	NOUN
eurjchem-2165	14	19	receptor	receptor	NOUN
eurjchem-2165	14	20	(	(	PUNCT
eurjchem-2165	14	21	egfr	egfr	NOUN
eurjchem-2165	14	22	)	)	PUNCT
eurjchem-2165	14	23	.	.	PUNCT
eurjchem-2165	15	1	the	the	DET
eurjchem-2165	15	2	title	title	NOUN
eurjchem-2165	15	3	compound	compound	NOUN
eurjchem-2165	15	4	’s	’s	PART
eurjchem-2165	15	5	anti	anti	ADJ
eurjchem-2165	15	6	-	-	ADJ
eurjchem-2165	15	7	tumor	tumor	ADJ
eurjchem-2165	15	8	activity	activity	NOUN
eurjchem-2165	15	9	against	against	ADP
eurjchem-2165	15	10	the	the	DET
eurjchem-2165	15	11	cancer	cancer	NOUN
eurjchem-2165	15	12	cell	cell	NOUN
eurjchem-2165	15	13	,	,	PUNCT
eurjchem-2165	15	14	in	in	ADP
eurjchem-2165	15	15	which	which	PRON
eurjchem-2165	15	16	egfr	egfr	NOUN
eurjchem-2165	15	17	is	be	AUX
eurjchem-2165	15	18	strongly	strongly	ADV
eurjchem-2165	15	19	expressed	express	VERB
eurjchem-2165	15	20	,	,	PUNCT
eurjchem-2165	15	21	prompted	prompt	VERB
eurjchem-2165	15	22	us	we	PRON
eurjchem-2165	15	23	to	to	PART
eurjchem-2165	15	24	conduct	conduct	VERB
eurjchem-2165	15	25	molecular	molecular	ADJ
eurjchem-2165	15	26	docking	docking	NOUN
eurjchem-2165	15	27	into	into	ADP
eurjchem-2165	15	28	the	the	DET
eurjchem-2165	15	29	atp	atp	NOUN
eurjchem-2165	15	30	binding	bind	VERB
eurjchem-2165	15	31	site	site	NOUN
eurjchem-2165	15	32	of	of	ADP
eurjchem-2165	15	33	egfr	egfr	NOUN
eurjchem-2165	15	34	to	to	PART
eurjchem-2165	15	35	predict	predict	VERB
eurjchem-2165	15	36	whether	whether	SCONJ
eurjchem-2165	15	37	this	this	DET
eurjchem-2165	15	38	molecule	molecule	NOUN
eurjchem-2165	15	39	has	have	VERB
eurjchem-2165	15	40	an	an	DET
eurjchem-2165	15	41	analogous	analogous	ADJ
eurjchem-2165	15	42	binding	bind	VERB
eurjchem-2165	15	43	mode	mode	NOUN
eurjchem-2165	15	44	to	to	ADP
eurjchem-2165	15	45	the	the	DET
eurjchem-2165	15	46	egfr	egfr	ADJ
eurjchem-2165	15	47	inhibitors	inhibitor	NOUN
eurjchem-2165	15	48	(	(	PUNCT
eurjchem-2165	15	49	pdb	pdb	NOUN
eurjchem-2165	15	50	:	:	PUNCT
eurjchem-2165	15	51	i	i	PROPN
eurjchem-2165	15	52	d	d	PROPN
eurjchem-2165	15	53	:	:	PUNCT
eurjchem-2165	15	54	1m17	1m17	NUM
eurjchem-2165	15	55	)	)	PUNCT
eurjchem-2165	15	56	.	.	PUNCT
eurjchem-2165	16	1	dft	dft	PROPN
eurjchem-2165	16	2	adme	adme	VERB
eurjchem-2165	16	3	drug	drug	NOUN
eurjchem-2165	16	4	-	-	PUNCT
eurjchem-2165	16	5	likeness	likeness	NOUN
eurjchem-2165	16	6	molecular	molecular	ADJ
eurjchem-2165	16	7	docking	docking	NOUN
eurjchem-2165	16	8	vibrational	vibrational	ADJ
eurjchem-2165	16	9	spectra	spectra	NOUN
eurjchem-2165	16	10	4h-1,2,4	4h-1,2,4	PROPN
eurjchem-2165	16	11	-	-	PUNCT
eurjchem-2165	16	12	triazol-4	triazol-4	NUM
eurjchem-2165	16	13	-	-	PUNCT
eurjchem-2165	16	14	amine	amine	NOUN
eurjchem-2165	16	15	cite	cite	VERB
eurjchem-2165	16	16	this	this	PRON
eurjchem-2165	16	17	:	:	PUNCT
eurjchem-2165	16	18	eur	eur	PROPN
eurjchem-2165	16	19	.	.	PUNCT
eurjchem-2165	17	1	j.	j.	PROPN
eurjchem-2165	17	2	chem	chem	PROPN
eurjchem-2165	17	3	.	.	PUNCT
eurjchem-2165	18	1	2021	2021	NUM
eurjchem-2165	18	2	,	,	PUNCT
eurjchem-2165	18	3	12(4	12(4	NUM
eurjchem-2165	18	4	)	)	PUNCT
eurjchem-2165	18	5	,	,	PUNCT
eurjchem-2165	18	6	401	401	NUM
eurjchem-2165	18	7	-	-	SYM
eurjchem-2165	18	8	411	411	NUM
eurjchem-2165	18	9	journal	journal	NOUN
eurjchem-2165	18	10	website	website	NOUN
eurjchem-2165	18	11	:	:	PUNCT
eurjchem-2165	18	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2165	18	13	1	1	X
eurjchem-2165	18	14	.	.	PUNCT
eurjchem-2165	19	1	introduction	introduction	NOUN
eurjchem-2165	19	2	1,2,4	1,2,4	NUM
eurjchem-2165	19	3	-	-	PUNCT
eurjchem-2165	19	4	triazoles	triazole	NOUN
eurjchem-2165	19	5	,	,	PUNCT
eurjchem-2165	19	6	broadly	broadly	ADV
eurjchem-2165	19	7	used	use	VERB
eurjchem-2165	19	8	as	as	ADP
eurjchem-2165	19	9	agricultural	agricultural	ADJ
eurjchem-2165	19	10	chemicals	chemical	NOUN
eurjchem-2165	19	11	and	and	CCONJ
eurjchem-2165	19	12	pharmaceuticals	pharmaceutical	NOUN
eurjchem-2165	19	13	[	[	X
eurjchem-2165	19	14	1	1	NUM
eurjchem-2165	19	15	]	]	PUNCT
eurjchem-2165	19	16	,	,	PUNCT
eurjchem-2165	19	17	are	be	AUX
eurjchem-2165	19	18	synthesized	synthesize	VERB
eurjchem-2165	19	19	in	in	ADP
eurjchem-2165	19	20	chemical	chemical	NOUN
eurjchem-2165	19	21	coordination	coordination	NOUN
eurjchem-2165	19	22	as	as	ADP
eurjchem-2165	19	23	a	a	DET
eurjchem-2165	19	24	metal	metal	NOUN
eurjchem-2165	19	25	-	-	PUNCT
eurjchem-2165	19	26	azolate	azolate	NOUN
eurjchem-2165	19	27	framework	framework	NOUN
eurjchem-2165	19	28	,	,	PUNCT
eurjchem-2165	19	29	and	and	CCONJ
eurjchem-2165	19	30	azole	azole	NOUN
eurjchem-2165	19	31	coordination	coordination	NOUN
eurjchem-2165	19	32	polymers	polymer	NOUN
eurjchem-2165	20	1	[	[	X
eurjchem-2165	20	2	1	1	NUM
eurjchem-2165	20	3	-	-	SYM
eurjchem-2165	20	4	3	3	NUM
eurjchem-2165	20	5	]	]	PUNCT
eurjchem-2165	20	6	.	.	PUNCT
eurjchem-2165	21	1	furthermore	furthermore	ADV
eurjchem-2165	21	2	,	,	PUNCT
eurjchem-2165	21	3	1,2,4	1,2,4	NUM
eurjchem-2165	21	4	-	-	PUNCT
eurjchem-2165	21	5	triazoles	triazole	NOUN
eurjchem-2165	21	6	demonstrated	demonstrate	VERB
eurjchem-2165	21	7	a	a	DET
eurjchem-2165	21	8	wide	wide	ADJ
eurjchem-2165	21	9	range	range	NOUN
eurjchem-2165	21	10	of	of	ADP
eurjchem-2165	21	11	bioactivities	bioactivitie	NOUN
eurjchem-2165	21	12	in	in	ADP
eurjchem-2165	21	13	the	the	DET
eurjchem-2165	21	14	medicinal	medicinal	ADJ
eurjchem-2165	21	15	and	and	CCONJ
eurjchem-2165	21	16	agrochemical	agrochemical	ADJ
eurjchem-2165	21	17	fields	field	NOUN
eurjchem-2165	21	18	,	,	PUNCT
eurjchem-2165	21	19	resulting	result	VERB
eurjchem-2165	21	20	in	in	ADP
eurjchem-2165	21	21	a	a	DET
eurjchem-2165	21	22	plethora	plethora	NOUN
eurjchem-2165	21	23	of	of	ADP
eurjchem-2165	21	24	therapeutically	therapeutically	ADV
eurjchem-2165	21	25	interesting	interesting	ADJ
eurjchem-2165	21	26	drug	drug	NOUN
eurjchem-2165	21	27	candidates	candidate	NOUN
eurjchem-2165	21	28	with	with	ADP
eurjchem-2165	21	29	antimicrobial	antimicrobial	ADJ
eurjchem-2165	21	30	[	[	X
eurjchem-2165	21	31	4	4	NUM
eurjchem-2165	21	32	]	]	PUNCT
eurjchem-2165	21	33	,	,	PUNCT
eurjchem-2165	21	34	anti	anti	ADJ
eurjchem-2165	21	35	-	-	ADJ
eurjchem-2165	21	36	inflammatory	inflammatory	ADJ
eurjchem-2165	21	37	[	[	X
eurjchem-2165	21	38	5	5	NUM
eurjchem-2165	21	39	]	]	PUNCT
eurjchem-2165	21	40	,	,	PUNCT
eurjchem-2165	21	41	analgesic	analgesic	ADJ
eurjchem-2165	21	42	[	[	X
eurjchem-2165	21	43	6	6	NUM
eurjchem-2165	21	44	]	]	PUNCT
eurjchem-2165	21	45	,	,	PUNCT
eurjchem-2165	21	46	and	and	CCONJ
eurjchem-2165	21	47	anticancer	anticancer	NOUN
eurjchem-2165	21	48	activities	activity	NOUN
eurjchem-2165	21	49	[	[	X
eurjchem-2165	21	50	7,8	7,8	NUM
eurjchem-2165	21	51	]	]	PUNCT
eurjchem-2165	21	52	.	.	PUNCT
eurjchem-2165	22	1	due	due	ADP
eurjchem-2165	22	2	to	to	ADP
eurjchem-2165	22	3	their	their	PRON
eurjchem-2165	22	4	diverse	diverse	ADJ
eurjchem-2165	22	5	properties	property	NOUN
eurjchem-2165	22	6	,	,	PUNCT
eurjchem-2165	22	7	compounds	compound	NOUN
eurjchem-2165	22	8	containing	contain	VERB
eurjchem-2165	22	9	the	the	DET
eurjchem-2165	22	10	1,2,4	1,2,4	NUM
eurjchem-2165	22	11	-	-	PUNCT
eurjchem-2165	22	12	triazole	triazole	NOUN
eurjchem-2165	22	13	ring	ring	NOUN
eurjchem-2165	22	14	,	,	PUNCT
eurjchem-2165	22	15	such	such	ADJ
eurjchem-2165	22	16	as	as	ADP
eurjchem-2165	22	17	triadimefon	triadimefon	NOUN
eurjchem-2165	22	18	,	,	PUNCT
eurjchem-2165	22	19	triadimenol	triadimenol	NOUN
eurjchem-2165	22	20	,	,	PUNCT
eurjchem-2165	22	21	and	and	CCONJ
eurjchem-2165	22	22	flusilazole	flusilazole	NOUN
eurjchem-2165	22	23	,	,	PUNCT
eurjchem-2165	22	24	which	which	PRON
eurjchem-2165	22	25	are	be	AUX
eurjchem-2165	22	26	manufactured	manufacture	VERB
eurjchem-2165	22	27	as	as	ADP
eurjchem-2165	22	28	commercial	commercial	ADJ
eurjchem-2165	22	29	fungicides	fungicide	NOUN
eurjchem-2165	22	30	,	,	PUNCT
eurjchem-2165	22	31	may	may	AUX
eurjchem-2165	22	32	be	be	AUX
eurjchem-2165	22	33	the	the	DET
eurjchem-2165	22	34	subject	subject	NOUN
eurjchem-2165	22	35	of	of	ADP
eurjchem-2165	22	36	fungicide	fungicide	NOUN
eurjchem-2165	22	37	drug	drug	NOUN
eurjchem-2165	22	38	research	research	NOUN
eurjchem-2165	23	1	[	[	X
eurjchem-2165	23	2	9	9	NUM
eurjchem-2165	23	3	-	-	SYM
eurjchem-2165	23	4	12	12	NUM
eurjchem-2165	23	5	]	]	PUNCT
eurjchem-2165	23	6	.	.	PUNCT
eurjchem-2165	24	1	4h-1,2,4	4h-1,2,4	NUM
eurjchem-2165	24	2	-	-	PUNCT
eurjchem-2165	24	3	triazol-4	triazol-4	NUM
eurjchem-2165	24	4	-	-	PUNCT
eurjchem-2165	24	5	amine	amine	NOUN
eurjchem-2165	24	6	(	(	PUNCT
eurjchem-2165	24	7	4	4	NUM
eurjchem-2165	24	8	-	-	PUNCT
eurjchem-2165	24	9	aht	aht	NOUN
eurjchem-2165	24	10	)	)	PUNCT
eurjchem-2165	24	11	,	,	PUNCT
eurjchem-2165	24	12	a	a	DET
eurjchem-2165	24	13	nitrogen	nitrogen	NOUN
eurjchem-2165	24	14	-	-	PUNCT
eurjchem-2165	24	15	rich	rich	ADJ
eurjchem-2165	24	16	ligand	ligand	NOUN
eurjchem-2165	24	17	,	,	PUNCT
eurjchem-2165	24	18	has	have	VERB
eurjchem-2165	24	19	extremely	extremely	ADV
eurjchem-2165	24	20	versatile	versatile	ADJ
eurjchem-2165	24	21	coordination	coordination	NOUN
eurjchem-2165	24	22	behavior	behavior	NOUN
eurjchem-2165	24	23	[	[	X
eurjchem-2165	24	24	13	13	NUM
eurjchem-2165	24	25	]	]	PUNCT
eurjchem-2165	24	26	.	.	PUNCT
eurjchem-2165	25	1	therefore	therefore	ADV
eurjchem-2165	25	2	,	,	PUNCT
eurjchem-2165	25	3	existing	exist	VERB
eurjchem-2165	25	4	research	research	NOUN
eurjchem-2165	25	5	has	have	AUX
eurjchem-2165	25	6	focused	focus	VERB
eurjchem-2165	25	7	on	on	ADP
eurjchem-2165	25	8	the	the	DET
eurjchem-2165	25	9	spectroscopic	spectroscopic	ADJ
eurjchem-2165	25	10	properties	property	NOUN
eurjchem-2165	25	11	,	,	PUNCT
eurjchem-2165	25	12	synthesis	synthesis	NOUN
eurjchem-2165	25	13	,	,	PUNCT
eurjchem-2165	25	14	and	and	CCONJ
eurjchem-2165	25	15	crystal	crystal	NOUN
eurjchem-2165	25	16	structures	structure	NOUN
eurjchem-2165	25	17	of	of	ADP
eurjchem-2165	25	18	complexes	complex	NOUN
eurjchem-2165	25	19	containing	contain	VERB
eurjchem-2165	25	20	the	the	DET
eurjchem-2165	25	21	4aht	4aht	PROPN
eurjchem-2165	25	22	molecule	molecule	NOUN
eurjchem-2165	25	23	.	.	PUNCT
eurjchem-2165	26	1	a	a	DET
eurjchem-2165	26	2	study	study	NOUN
eurjchem-2165	26	3	by	by	ADP
eurjchem-2165	26	4	dirtu	dirtu	NOUN
eurjchem-2165	26	5	[	[	X
eurjchem-2165	26	6	14	14	NUM
eurjchem-2165	26	7	]	]	PUNCT
eurjchem-2165	26	8	worked	work	VERB
eurjchem-2165	26	9	on	on	ADP
eurjchem-2165	26	10	the	the	DET
eurjchem-2165	26	11	crystal	crystal	NOUN
eurjchem-2165	26	12	structures	structure	NOUN
eurjchem-2165	26	13	and	and	CCONJ
eurjchem-2165	26	14	synthesis	synthesis	NOUN
eurjchem-2165	26	15	of	of	ADP
eurjchem-2165	26	16	cu(ii	cu(ii	PROPN
eurjchem-2165	26	17	)	)	PUNCT
eurjchem-2165	27	1	[	[	X
eurjchem-2165	27	2	nh2trz	nh2trz	PROPN
eurjchem-2165	27	3	]	]	PUNCT
eurjchem-2165	27	4	mononuclear	mononuclear	ADJ
eurjchem-2165	27	5	complexes	complex	NOUN
eurjchem-2165	27	6	.	.	PUNCT
eurjchem-2165	28	1	in	in	ADP
eurjchem-2165	28	2	another	another	DET
eurjchem-2165	28	3	study	study	NOUN
eurjchem-2165	28	4	,	,	PUNCT
eurjchem-2165	28	5	the	the	DET
eurjchem-2165	28	6	structure	structure	NOUN
eurjchem-2165	28	7	and	and	CCONJ
eurjchem-2165	28	8	spectroscopic	spectroscopic	ADJ
eurjchem-2165	28	9	properties	property	NOUN
eurjchem-2165	28	10	of	of	ADP
eurjchem-2165	28	11	the	the	DET
eurjchem-2165	28	12	pt	pt	PROPN
eurjchem-2165	28	13	(	(	PUNCT
eurjchem-2165	28	14	ii	ii	NOUN
eurjchem-2165	28	15	)	)	PUNCT
eurjchem-2165	28	16	complex	complex	NOUN
eurjchem-2165	28	17	of	of	ADP
eurjchem-2165	28	18	the	the	DET
eurjchem-2165	28	19	4	4	NUM
eurjchem-2165	28	20	-	-	PUNCT
eurjchem-2165	28	21	aht	aht	NOUN
eurjchem-2165	28	22	molecule	molecule	NOUN
eurjchem-2165	28	23	were	be	AUX
eurjchem-2165	28	24	investigated	investigate	VERB
eurjchem-2165	28	25	using	use	VERB
eurjchem-2165	28	26	various	various	ADJ
eurjchem-2165	28	27	spectroscopic	spectroscopic	NOUN
eurjchem-2165	28	28	techniques	technique	NOUN
eurjchem-2165	28	29	(	(	PUNCT
eurjchem-2165	28	30	ir	ir	PROPN
eurjchem-2165	28	31	,	,	PUNCT
eurjchem-2165	28	32	1h	1h	NUM
eurjchem-2165	28	33	and	and	CCONJ
eurjchem-2165	28	34	13c	13c	NOUN
eurjchem-2165	28	35	-	-	NOUN
eurjchem-2165	28	36	nmr	nmr	ADJ
eurjchem-2165	28	37	,	,	PUNCT
eurjchem-2165	28	38	uv	uv	NOUN
eurjchem-2165	28	39	-	-	PUNCT
eurjchem-2165	28	40	vis	vis	X
eurjchem-2165	28	41	,	,	PUNCT
eurjchem-2165	28	42	and	and	CCONJ
eurjchem-2165	28	43	mass	mass	NOUN
eurjchem-2165	28	44	spectroscopy	spectroscopy	NOUN
eurjchem-2165	28	45	)	)	PUNCT
eurjchem-2165	29	1	[	[	X
eurjchem-2165	29	2	15	15	NUM
eurjchem-2165	29	3	]	]	PUNCT
eurjchem-2165	29	4	.	.	PUNCT
eurjchem-2165	30	1	as	as	ADV
eurjchem-2165	30	2	far	far	ADV
eurjchem-2165	30	3	as	as	SCONJ
eurjchem-2165	30	4	we	we	PRON
eurjchem-2165	30	5	know	know	VERB
eurjchem-2165	30	6	,	,	PUNCT
eurjchem-2165	30	7	no	no	DET
eurjchem-2165	30	8	experimental	experimental	ADJ
eurjchem-2165	30	9	or	or	CCONJ
eurjchem-2165	30	10	theoretical	theoretical	ADJ
eurjchem-2165	30	11	studies	study	NOUN
eurjchem-2165	30	12	of	of	ADP
eurjchem-2165	30	13	the	the	DET
eurjchem-2165	30	14	isolated	isolated	ADJ
eurjchem-2165	30	15	on	on	ADP
eurjchem-2165	30	16	the	the	DET
eurjchem-2165	30	17	ligand	ligand	NOUN
eurjchem-2165	30	18	have	have	AUX
eurjchem-2165	30	19	been	be	AUX
eurjchem-2165	30	20	conducted	conduct	VERB
eurjchem-2165	30	21	.	.	PUNCT
eurjchem-2165	31	1	when	when	SCONJ
eurjchem-2165	31	2	it	it	PRON
eurjchem-2165	31	3	comes	come	VERB
eurjchem-2165	31	4	to	to	ADP
eurjchem-2165	31	5	developing	develop	VERB
eurjchem-2165	31	6	structure	structure	NOUN
eurjchem-2165	31	7	-	-	PUNCT
eurjchem-2165	31	8	property	property	NOUN
eurjchem-2165	31	9	relationships	relationship	NOUN
eurjchem-2165	31	10	,	,	PUNCT
eurjchem-2165	31	11	the	the	DET
eurjchem-2165	31	12	4	4	NUM
eurjchem-2165	31	13	-	-	PUNCT
eurjchem-2165	31	14	aht	aht	NOUN
eurjchem-2165	31	15	molecule	molecule	NOUN
eurjchem-2165	31	16	has	have	AUX
eurjchem-2165	31	17	been	be	AUX
eurjchem-2165	31	18	extensively	extensively	ADV
eurjchem-2165	31	19	studied	study	VERB
eurjchem-2165	31	20	theoretically	theoretically	ADV
eurjchem-2165	31	21	and	and	CCONJ
eurjchem-2165	31	22	experimentally	experimentally	ADV
eurjchem-2165	31	23	using	use	VERB
eurjchem-2165	31	24	spectroscopic	spectroscopic	ADJ
eurjchem-2165	31	25	methods	method	NOUN
eurjchem-2165	31	26	such	such	ADJ
eurjchem-2165	31	27	as	as	ADP
eurjchem-2165	31	28	ft	ft	NOUN
eurjchem-2165	31	29	-	-	PUNCT
eurjchem-2165	31	30	ir	ir	NOUN
eurjchem-2165	31	31	and	and	CCONJ
eurjchem-2165	31	32	uv	uv	NOUN
eurjchem-2165	31	33	-	-	NOUN
eurjchem-2165	31	34	visible	visible	ADJ
eurjchem-2165	31	35	.	.	PUNCT
eurjchem-2165	32	1	the	the	DET
eurjchem-2165	32	2	current	current	ADJ
eurjchem-2165	32	3	work	work	NOUN
eurjchem-2165	32	4	’s	’s	PART
eurjchem-2165	32	5	main	main	ADJ
eurjchem-2165	32	6	aim	aim	NOUN
eurjchem-2165	32	7	was	be	AUX
eurjchem-2165	32	8	to	to	PART
eurjchem-2165	32	9	perform	perform	VERB
eurjchem-2165	32	10	experimental	experimental	ADJ
eurjchem-2165	32	11	and	and	CCONJ
eurjchem-2165	32	12	computational	computational	ADJ
eurjchem-2165	32	13	spectroscopic	spectroscopic	ADJ
eurjchem-2165	32	14	studies	study	NOUN
eurjchem-2165	32	15	to	to	PART
eurjchem-2165	32	16	better	well	ADV
eurjchem-2165	32	17	understand	understand	VERB
eurjchem-2165	32	18	the	the	DET
eurjchem-2165	32	19	title	title	NOUN
eurjchem-2165	32	20	molecule	molecule	NOUN
eurjchem-2165	32	21	’s	’s	PART
eurjchem-2165	32	22	molecular	molecular	ADJ
eurjchem-2165	32	23	geometry	geometry	NOUN
eurjchem-2165	32	24	,	,	PUNCT
eurjchem-2165	32	25	vibrational	vibrational	ADJ
eurjchem-2165	32	26	modes	mode	NOUN
eurjchem-2165	32	27	,	,	PUNCT
eurjchem-2165	32	28	homo	homo	NOUN
eurjchem-2165	32	29	-	-	PUNCT
eurjchem-2165	32	30	lumo	lumo	NOUN
eurjchem-2165	32	31	,	,	PUNCT
eurjchem-2165	32	32	and	and	CCONJ
eurjchem-2165	32	33	electronic	electronic	ADJ
eurjchem-2165	32	34	excitation	excitation	NOUN
eurjchem-2165	32	35	.	.	PUNCT
eurjchem-2165	33	1	however	however	ADV
eurjchem-2165	33	2	,	,	PUNCT
eurjchem-2165	33	3	the	the	DET
eurjchem-2165	33	4	nbo	nbo	PROPN
eurjchem-2165	33	5	and	and	CCONJ
eurjchem-2165	33	6	nho	nho	NOUN
eurjchem-2165	33	7	analyses	analysis	NOUN
eurjchem-2165	33	8	have	have	AUX
eurjchem-2165	33	9	also	also	ADV
eurjchem-2165	33	10	been	be	AUX
eurjchem-2165	33	11	calculated	calculate	VERB
eurjchem-2165	33	12	and	and	CCONJ
eurjchem-2165	33	13	discussed	discuss	VERB
eurjchem-2165	33	14	in	in	ADP
eurjchem-2165	33	15	details	detail	NOUN
eurjchem-2165	33	16	.	.	PUNCT
eurjchem-2165	34	1	the	the	DET
eurjchem-2165	34	2	bioavailability	bioavailability	NOUN
eurjchem-2165	34	3	and	and	CCONJ
eurjchem-2165	34	4	drug	drug	NOUN
eurjchem-2165	34	5	-	-	PUNCT
eurjchem-2165	34	6	likeness	likeness	NOUN
eurjchem-2165	34	7	screening	screening	NOUN
eurjchem-2165	34	8	of	of	ADP
eurjchem-2165	34	9	the	the	DET
eurjchem-2165	34	10	title	title	NOUN
eurjchem-2165	34	11	molecule	molecule	NOUN
eurjchem-2165	34	12	was	be	AUX
eurjchem-2165	34	13	screened	screen	VERB
eurjchem-2165	34	14	based	base	VERB
eurjchem-2165	34	15	on	on	ADP
eurjchem-2165	34	16	lipinski	lipinski	PROPN
eurjchem-2165	34	17	’s	’s	PART
eurjchem-2165	34	18	rule	rule	NOUN
eurjchem-2165	34	19	of	of	ADP
eurjchem-2165	34	20	five	five	NUM
eurjchem-2165	34	21	and	and	CCONJ
eurjchem-2165	34	22	adme	adme	NOUN
eurjchem-2165	34	23	properties	property	NOUN
eurjchem-2165	34	24	.	.	PUNCT
eurjchem-2165	35	1	the	the	DET
eurjchem-2165	35	2	biological	biological	ADJ
eurjchem-2165	35	3	activity	activity	NOUN
eurjchem-2165	35	4	of	of	ADP
eurjchem-2165	35	5	the	the	DET
eurjchem-2165	35	6	4	4	NUM
eurjchem-2165	35	7	-	-	PUNCT
eurjchem-2165	35	8	aht	aht	NOUN
eurjchem-2165	35	9	molecule	molecule	NOUN
eurjchem-2165	35	10	was	be	AUX
eurjchem-2165	35	11	examined	examine	VERB
eurjchem-2165	35	12	using	use	VERB
eurjchem-2165	35	13	molecular	molecular	ADJ
eurjchem-2165	35	14	docking	docking	NOUN
eurjchem-2165	35	15	analysis	analysis	NOUN
eurjchem-2165	35	16	to	to	PART
eurjchem-2165	35	17	determine	determine	VERB
eurjchem-2165	35	18	hydrogen	hydrogen	NOUN
eurjchem-2165	35	19	bond	bond	NOUN
eurjchem-2165	35	20	length	length	NOUN
eurjchem-2165	35	21	and	and	CCONJ
eurjchem-2165	35	22	binding	bind	VERB
eurjchem-2165	35	23	energy	energy	NOUN
eurjchem-2165	35	24	against	against	ADP
eurjchem-2165	35	25	tyrosine	tyrosine	PROPN
eurjchem-2165	35	26	kinase	kinase	PROPN
eurjchem-2165	35	27	inhibitor	inhibitor	PROPN
eurjchem-2165	35	28	(	(	PUNCT
eurjchem-2165	35	29	1m17	1m17	NUM
eurjchem-2165	35	30	)	)	PUNCT
eurjchem-2165	35	31	protein	protein	NOUN
eurjchem-2165	35	32	.	.	PUNCT
eurjchem-2165	36	1	abstract	abstract	ADJ
eurjchem-2165	36	2	research	research	NOUN
eurjchem-2165	36	3	article	article	NOUN
eurjchem-2165	36	4	keywords	keyword	VERB
eurjchem-2165	36	5	https://dx.doi.org/10.5155/eurjchem.12.4.401-411.2165	https://dx.doi.org/10.5155/eurjchem.12.4.401-411.2165	PROPN
eurjchem-2165	36	6	https://www.eurjchem.com/	https://www.eurjchem.com/	PROPN
eurjchem-2165	36	7	https://dx.doi.org/10.5155/eurjchem.12.4.401-411.2165	https://dx.doi.org/10.5155/eurjchem.12.4.401-411.2165	PROPN
eurjchem-2165	36	8	mailto:sibelcelik@ahievran.edu.tr	mailto:sibelcelik@ahievran.edu.tr	PROPN
eurjchem-2165	36	9	mailto:senayy@gazi.edu.tr	mailto:senayy@gazi.edu.tr	PROPN
eurjchem-2165	36	10	mailto:sibelcelik@ahievran.edu.tr	mailto:sibelcelik@ahievran.edu.tr	PROPN
eurjchem-2165	36	11	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2165	36	12	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.12.4.401-411.2165&domain=pdf&date_stamp=2021-12-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.12.4.401-411.2165&domain=pdf&date_stamp=2021-12-31	PROPN
eurjchem-2165	36	13	402	402	NUM
eurjchem-2165	36	14	celik	celik	VERB
eurjchem-2165	36	15	and	and	CCONJ
eurjchem-2165	36	16	yurdakul	yurdakul	PROPN
eurjchem-2165	36	17	/	/	SYM
eurjchem-2165	36	18	european	european	ADJ
eurjchem-2165	36	19	journal	journal	PROPN
eurjchem-2165	36	20	of	of	ADP
eurjchem-2165	36	21	chemistry	chemistry	NOUN
eurjchem-2165	36	22	12	12	NUM
eurjchem-2165	36	23	(	(	PUNCT
eurjchem-2165	36	24	4	4	NUM
eurjchem-2165	36	25	)	)	PUNCT
eurjchem-2165	36	26	(	(	PUNCT
eurjchem-2165	36	27	2021	2021	NUM
eurjchem-2165	36	28	)	)	PUNCT
eurjchem-2165	36	29	401	401	NUM
eurjchem-2165	36	30	-	-	SYM
eurjchem-2165	36	31	411	411	NUM
eurjchem-2165	36	32	2021	2021	NUM
eurjchem-2165	36	33	–	–	PUNCT
eurjchem-2165	36	34	european	european	ADJ
eurjchem-2165	36	35	journal	journal	NOUN
eurjchem-2165	36	36	of	of	ADP
eurjchem-2165	36	37	chemistry	chemistry	NOUN
eurjchem-2165	36	38	–	–	PUNCT
eurjchem-2165	36	39	cc	cc	NOUN
eurjchem-2165	36	40	by	by	ADP
eurjchem-2165	36	41	nc	nc	PROPN
eurjchem-2165	36	42	–	–	PUNCT
eurjchem-2165	36	43	doi	doi	PROPN
eurjchem-2165	36	44	:	:	PUNCT
eurjchem-2165	36	45	10.5155	10.5155	NUM
eurjchem-2165	36	46	/	/	SYM
eurjchem-2165	36	47	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	36	48	-	-	PUNCT
eurjchem-2165	36	49	411.2165	411.2165	NUM
eurjchem-2165	36	50	table	table	NOUN
eurjchem-2165	36	51	1	1	NUM
eurjchem-2165	36	52	.	.	PUNCT
eurjchem-2165	36	53	optimized	optimize	VERB
eurjchem-2165	36	54	geometrical	geometrical	ADJ
eurjchem-2165	36	55	parameters	parameter	NOUN
eurjchem-2165	36	56	of	of	ADP
eurjchem-2165	36	57	4	4	NUM
eurjchem-2165	36	58	-	-	PUNCT
eurjchem-2165	36	59	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	36	60	-	-	ADJ
eurjchem-2165	36	61	triazole	triazole	NOUN
eurjchem-2165	36	62	obtained	obtain	VERB
eurjchem-2165	36	63	by	by	ADP
eurjchem-2165	36	64	b3lyp/6311g++(d	b3lyp/6311g++(d	ADJ
eurjchem-2165	36	65	,	,	PUNCT
eurjchem-2165	36	66	p	p	NOUN
eurjchem-2165	36	67	)	)	PUNCT
eurjchem-2165	36	68	basis	basis	NOUN
eurjchem-2165	36	69	set	set	NOUN
eurjchem-2165	36	70	.	.	PUNCT
eurjchem-2165	37	1	parameters	parameter	NOUN
eurjchem-2165	37	2	bond	bond	PROPN
eurjchem-2165	37	3	lengths(å	lengths(å	PROPN
eurjchem-2165	37	4	)	)	PUNCT
eurjchem-2165	37	5	parameters	parameter	NOUN
eurjchem-2165	37	6	bond	bond	NOUN
eurjchem-2165	37	7	angles	angle	NOUN
eurjchem-2165	37	8	(	(	PUNCT
eurjchem-2165	37	9	°	°	PROPN
eurjchem-2165	37	10	)	)	PUNCT
eurjchem-2165	37	11	parameters	parameter	NOUN
eurjchem-2165	37	12	dihedral	dihedral	ADJ
eurjchem-2165	37	13	angles	angle	NOUN
eurjchem-2165	37	14	(	(	PUNCT
eurjchem-2165	37	15	°	°	PRON
eurjchem-2165	37	16	)	)	PUNCT
eurjchem-2165	37	17	calc	calc	NOUN
eurjchem-2165	37	18	.	.	PUNCT
eurjchem-2165	38	1	xrd	xrd	PROPN
eurjchem-2165	38	2	*	*	PUNCT
eurjchem-2165	38	3	calc	calc	PROPN
eurjchem-2165	38	4	.	.	PUNCT
eurjchem-2165	39	1	xrd	xrd	PROPN
eurjchem-2165	39	2	*	*	PUNCT
eurjchem-2165	39	3	calc	calc	PROPN
eurjchem-2165	39	4	.	.	PUNCT
eurjchem-2165	40	1	c1	c1	PROPN
eurjchem-2165	40	2	-	-	PUNCT
eurjchem-2165	40	3	n3	n3	PROPN
eurjchem-2165	40	4	1.367	1.367	NUM
eurjchem-2165	40	5	1.335	1.335	NUM
eurjchem-2165	40	6	n3	n3	VERB
eurjchem-2165	40	7	-	-	PUNCT
eurjchem-2165	40	8	c1	c1	NOUN
eurjchem-2165	40	9	-	-	PUNCT
eurjchem-2165	40	10	h4	h4	PROPN
eurjchem-2165	40	11	122.5	122.5	NUM
eurjchem-2165	40	12	125.2	125.2	NUM
eurjchem-2165	40	13	h4	h4	NOUN
eurjchem-2165	40	14	-	-	PUNCT
eurjchem-2165	40	15	c1	c1	NOUN
eurjchem-2165	40	16	-	-	PUNCT
eurjchem-2165	40	17	n3	n3	NOUN
eurjchem-2165	40	18	-	-	PUNCT
eurjchem-2165	40	19	c2	c2	PROPN
eurjchem-2165	40	20	180.0	180.0	NUM
eurjchem-2165	40	21	c1	c1	PROPN
eurjchem-2165	40	22	-	-	PUNCT
eurjchem-2165	40	23	h4	h4	PROPN
eurjchem-2165	40	24	1.078	1.078	NUM
eurjchem-2165	40	25	0.930	0.930	NUM
eurjchem-2165	40	26	n3	n3	VERB
eurjchem-2165	40	27	-	-	PUNCT
eurjchem-2165	40	28	c1	c1	NOUN
eurjchem-2165	40	29	-	-	PUNCT
eurjchem-2165	40	30	n7	n7	PROPN
eurjchem-2165	40	31	110.3	110.3	NUM
eurjchem-2165	40	32	109.7	109.7	NUM
eurjchem-2165	40	33	h4	h4	PROPN
eurjchem-2165	40	34	-	-	PUNCT
eurjchem-2165	40	35	c1	c1	NOUN
eurjchem-2165	40	36	-	-	PUNCT
eurjchem-2165	40	37	n3	n3	VERB
eurjchem-2165	40	38	-	-	PUNCT
eurjchem-2165	40	39	n8	n8	PROPN
eurjchem-2165	40	40	0.0	0.0	NUM
eurjchem-2165	40	41	c1	c1	PROPN
eurjchem-2165	40	42	-	-	PUNCT
eurjchem-2165	40	43	n7	n7	PROPN
eurjchem-2165	40	44	1.305	1.305	NUM
eurjchem-2165	40	45	1.306	1.306	NUM
eurjchem-2165	40	46	h4	h4	PROPN
eurjchem-2165	40	47	-	-	PUNCT
eurjchem-2165	40	48	c1	c1	NOUN
eurjchem-2165	40	49	-	-	PUNCT
eurjchem-2165	40	50	n7	n7	PROPN
eurjchem-2165	40	51	127.0	127.0	NUM
eurjchem-2165	40	52	125.1	125.1	NUM
eurjchem-2165	40	53	n7	n7	PROPN
eurjchem-2165	40	54	-	-	PUNCT
eurjchem-2165	40	55	c1	c1	NOUN
eurjchem-2165	40	56	-	-	PUNCT
eurjchem-2165	40	57	n3	n3	NOUN
eurjchem-2165	40	58	-	-	PUNCT
eurjchem-2165	40	59	c2	c2	PROPN
eurjchem-2165	40	60	0.0	0.0	NUM
eurjchem-2165	40	61	c2	c2	PROPN
eurjchem-2165	40	62	-	-	PUNCT
eurjchem-2165	40	63	n3	n3	NOUN
eurjchem-2165	40	64	1.373	1.373	NUM
eurjchem-2165	40	65	1.346	1.346	NUM
eurjchem-2165	40	66	n3	n3	VERB
eurjchem-2165	40	67	-	-	PUNCT
eurjchem-2165	40	68	c2	c2	PROPN
eurjchem-2165	40	69	-	-	PUNCT
eurjchem-2165	40	70	h5	h5	PROPN
eurjchem-2165	40	71	123.4	123.4	NUM
eurjchem-2165	40	72	125.2	125.2	NUM
eurjchem-2165	40	73	n7	n7	PROPN
eurjchem-2165	40	74	-	-	PUNCT
eurjchem-2165	40	75	c1	c1	NOUN
eurjchem-2165	40	76	-	-	PUNCT
eurjchem-2165	40	77	n3	n3	VERB
eurjchem-2165	40	78	-	-	PUNCT
eurjchem-2165	40	79	n8	n8	NOUN
eurjchem-2165	40	80	-180.0	-180.0	PROPN
eurjchem-2165	40	81	c2	c2	PROPN
eurjchem-2165	40	82	-	-	PUNCT
eurjchem-2165	40	83	h5	h5	PROPN
eurjchem-2165	40	84	1.079	1.079	NUM
eurjchem-2165	40	85	0.930	0.930	NUM
eurjchem-2165	40	86	n3	n3	PROPN
eurjchem-2165	40	87	-	-	PUNCT
eurjchem-2165	40	88	c2	c2	PROPN
eurjchem-2165	40	89	-	-	PUNCT
eurjchem-2165	40	90	n6	n6	PROPN
eurjchem-2165	40	91	110.2	110.2	NUM
eurjchem-2165	40	92	109.7	109.7	NUM
eurjchem-2165	40	93	n3	n3	VERB
eurjchem-2165	40	94	-	-	PUNCT
eurjchem-2165	40	95	c1	c1	NOUN
eurjchem-2165	40	96	-	-	PUNCT
eurjchem-2165	40	97	n7	n7	PROPN
eurjchem-2165	40	98	-	-	PUNCT
eurjchem-2165	40	99	n6	n6	PROPN
eurjchem-2165	40	100	0.0	0.0	NUM
eurjchem-2165	40	101	c2	c2	PROPN
eurjchem-2165	40	102	-	-	PUNCT
eurjchem-2165	40	103	n6	n6	PROPN
eurjchem-2165	40	104	1.305	1.305	NUM
eurjchem-2165	40	105	1.297	1.297	NUM
eurjchem-2165	40	106	h5	h5	PROPN
eurjchem-2165	40	107	-	-	PUNCT
eurjchem-2165	40	108	c2	c2	PROPN
eurjchem-2165	40	109	-	-	PUNCT
eurjchem-2165	40	110	n6	n6	PROPN
eurjchem-2165	40	111	126.4	126.4	NUM
eurjchem-2165	40	112	125.1	125.1	NUM
eurjchem-2165	40	113	h4	h4	PROPN
eurjchem-2165	40	114	-	-	PUNCT
eurjchem-2165	40	115	c1	c1	NOUN
eurjchem-2165	40	116	-	-	PUNCT
eurjchem-2165	40	117	n7	n7	PROPN
eurjchem-2165	40	118	-	-	PUNCT
eurjchem-2165	40	119	n6	n6	PROPN
eurjchem-2165	40	120	-180.0	-180.0	PROPN
eurjchem-2165	40	121	n3	n3	PROPN
eurjchem-2165	40	122	-	-	PUNCT
eurjchem-2165	40	123	n8	n8	PROPN
eurjchem-2165	40	124	1.401	1.401	NUM
eurjchem-2165	40	125	1.419	1.419	NUM
eurjchem-2165	40	126	c1	c1	NOUN
eurjchem-2165	40	127	-	-	PUNCT
eurjchem-2165	40	128	n3	n3	NOUN
eurjchem-2165	40	129	-	-	PUNCT
eurjchem-2165	40	130	c2	c2	PROPN
eurjchem-2165	40	131	104.5	104.5	NUM
eurjchem-2165	40	132	106.4	106.4	NUM
eurjchem-2165	40	133	h5	h5	PROPN
eurjchem-2165	40	134	-	-	PUNCT
eurjchem-2165	40	135	c2	c2	PROPN
eurjchem-2165	40	136	-	-	PUNCT
eurjchem-2165	40	137	n3	n3	NOUN
eurjchem-2165	40	138	-	-	PUNCT
eurjchem-2165	40	139	c1	c1	NOUN
eurjchem-2165	40	140	-180.0	-180.0	PROPN
eurjchem-2165	40	141	n6	n6	PROPN
eurjchem-2165	40	142	-	-	PUNCT
eurjchem-2165	40	143	n7	n7	PROPN
eurjchem-2165	40	144	1.386	1.386	NUM
eurjchem-2165	40	145	1.382	1.382	NUM
eurjchem-2165	40	146	c1	c1	NOUN
eurjchem-2165	40	147	-	-	PUNCT
eurjchem-2165	40	148	n3	n3	VERB
eurjchem-2165	40	149	-	-	PUNCT
eurjchem-2165	40	150	n8	n8	PROPN
eurjchem-2165	40	151	124.9	124.9	NUM
eurjchem-2165	40	152	128.4	128.4	NUM
eurjchem-2165	40	153	h5	h5	PROPN
eurjchem-2165	40	154	-	-	PUNCT
eurjchem-2165	40	155	c2	c2	PROPN
eurjchem-2165	40	156	-	-	PUNCT
eurjchem-2165	40	157	n3	n3	VERB
eurjchem-2165	40	158	-	-	PUNCT
eurjchem-2165	40	159	n8	n8	PROPN
eurjchem-2165	40	160	0.0	0.0	NUM
eurjchem-2165	40	161	n8	n8	PROPN
eurjchem-2165	40	162	-	-	PUNCT
eurjchem-2165	40	163	h9	h9	NOUN
eurjchem-2165	40	164	1.015	1.015	NUM
eurjchem-2165	40	165	1.010	1.010	NUM
eurjchem-2165	40	166	c2	c2	PROPN
eurjchem-2165	40	167	-	-	PUNCT
eurjchem-2165	40	168	n3	n3	VERB
eurjchem-2165	40	169	-	-	PUNCT
eurjchem-2165	40	170	n8	n8	PROPN
eurjchem-2165	40	171	130.5	130.5	NUM
eurjchem-2165	40	172	125.0	125.0	NUM
eurjchem-2165	40	173	n6	n6	PROPN
eurjchem-2165	40	174	-	-	PUNCT
eurjchem-2165	40	175	c2	c2	PROPN
eurjchem-2165	40	176	-	-	PUNCT
eurjchem-2165	40	177	n3	n3	NOUN
eurjchem-2165	40	178	-	-	PUNCT
eurjchem-2165	40	179	c1	c1	NOUN
eurjchem-2165	40	180	0.0	0.0	NUM
eurjchem-2165	40	181	n8	n8	PROPN
eurjchem-2165	40	182	-	-	PUNCT
eurjchem-2165	40	183	h10	h10	PROPN
eurjchem-2165	40	184	1.015	1.015	NUM
eurjchem-2165	40	185	1.010	1.010	NUM
eurjchem-2165	40	186	c2	c2	PROPN
eurjchem-2165	40	187	-	-	PUNCT
eurjchem-2165	40	188	n6	n6	PROPN
eurjchem-2165	40	189	-	-	PUNCT
eurjchem-2165	40	190	n7	n7	PROPN
eurjchem-2165	40	191	107.5	107.5	NUM
eurjchem-2165	40	192	107.2	107.2	NUM
eurjchem-2165	40	193	n6	n6	PROPN
eurjchem-2165	40	194	-	-	PUNCT
eurjchem-2165	40	195	c2	c2	PROPN
eurjchem-2165	40	196	-	-	PUNCT
eurjchem-2165	40	197	n3	n3	VERB
eurjchem-2165	40	198	-	-	PUNCT
eurjchem-2165	40	199	n8	n8	PROPN
eurjchem-2165	40	200	180.0	180.0	NUM
eurjchem-2165	40	201	c1	c1	PROPN
eurjchem-2165	40	202	-	-	PUNCT
eurjchem-2165	40	203	n7	n7	PROPN
eurjchem-2165	40	204	-	-	PUNCT
eurjchem-2165	40	205	n6	n6	PROPN
eurjchem-2165	40	206	107.3	107.3	NUM
eurjchem-2165	40	207	107.0	107.0	NUM
eurjchem-2165	40	208	n3	n3	PROPN
eurjchem-2165	40	209	-	-	PUNCT
eurjchem-2165	40	210	c2	c2	PROPN
eurjchem-2165	40	211	-	-	PUNCT
eurjchem-2165	40	212	n6	n6	PROPN
eurjchem-2165	40	213	-	-	PUNCT
eurjchem-2165	40	214	n7	n7	PROPN
eurjchem-2165	40	215	0.0	0.0	NUM
eurjchem-2165	40	216	n3	n3	VERB
eurjchem-2165	40	217	-	-	PUNCT
eurjchem-2165	40	218	n8	n8	NOUN
eurjchem-2165	40	219	-	-	PUNCT
eurjchem-2165	40	220	h9	h9	NOUN
eurjchem-2165	40	221	109.7	109.7	NUM
eurjchem-2165	40	222	102.0	102.0	NUM
eurjchem-2165	40	223	h5	h5	PROPN
eurjchem-2165	40	224	-	-	PUNCT
eurjchem-2165	40	225	c2	c2	PROPN
eurjchem-2165	40	226	-	-	PUNCT
eurjchem-2165	40	227	n6	n6	PROPN
eurjchem-2165	40	228	-	-	PUNCT
eurjchem-2165	40	229	n7	n7	PROPN
eurjchem-2165	40	230	-180.0	-180.0	PROPN
eurjchem-2165	40	231	n3	n3	VERB
eurjchem-2165	40	232	-	-	PUNCT
eurjchem-2165	40	233	n8	n8	NOUN
eurjchem-2165	40	234	-	-	PUNCT
eurjchem-2165	40	235	h9	h9	NOUN
eurjchem-2165	40	236	109.7	109.7	NUM
eurjchem-2165	40	237	98.0	98.0	NUM
eurjchem-2165	40	238	c1	c1	NOUN
eurjchem-2165	40	239	-	-	PUNCT
eurjchem-2165	40	240	n3	n3	VERB
eurjchem-2165	40	241	-	-	PUNCT
eurjchem-2165	40	242	n8	n8	NOUN
eurjchem-2165	40	243	-	-	PUNCT
eurjchem-2165	40	244	h9	h9	NOUN
eurjchem-2165	40	245	-119.7	-119.7	PROPN
eurjchem-2165	40	246	h9	h9	NOUN
eurjchem-2165	40	247	-	-	PUNCT
eurjchem-2165	40	248	n8	n8	NOUN
eurjchem-2165	40	249	-	-	PUNCT
eurjchem-2165	40	250	h10	h10	PROPN
eurjchem-2165	40	251	109.7	109.7	NUM
eurjchem-2165	40	252	108.0	108.0	NUM
eurjchem-2165	40	253	c1	c1	NOUN
eurjchem-2165	40	254	-	-	PUNCT
eurjchem-2165	40	255	n3	n3	VERB
eurjchem-2165	40	256	-	-	PUNCT
eurjchem-2165	40	257	n8	n8	NOUN
eurjchem-2165	40	258	-	-	PUNCT
eurjchem-2165	40	259	h10	h10	NOUN
eurjchem-2165	40	260	119.7	119.7	NUM
eurjchem-2165	40	261	c2	c2	PROPN
eurjchem-2165	40	262	-	-	PUNCT
eurjchem-2165	40	263	n3	n3	VERB
eurjchem-2165	40	264	-	-	PUNCT
eurjchem-2165	40	265	n8	n8	NOUN
eurjchem-2165	40	266	-	-	PUNCT
eurjchem-2165	40	267	h9	h9	NOUN
eurjchem-2165	40	268	60.2	60.2	NUM
eurjchem-2165	40	269	c2	c2	PROPN
eurjchem-2165	40	270	-	-	PUNCT
eurjchem-2165	40	271	n3	n3	VERB
eurjchem-2165	40	272	-	-	PUNCT
eurjchem-2165	40	273	n8	n8	NOUN
eurjchem-2165	40	274	-	-	PUNCT
eurjchem-2165	40	275	h10	h10	NOUN
eurjchem-2165	40	276	-60.2	-60.2	NUM
eurjchem-2165	40	277	c2	c2	PROPN
eurjchem-2165	40	278	-	-	PUNCT
eurjchem-2165	40	279	n6	n6	PROPN
eurjchem-2165	40	280	-	-	PUNCT
eurjchem-2165	40	281	n7	n7	PROPN
eurjchem-2165	40	282	-	-	PUNCT
eurjchem-2165	40	283	c1	c1	NOUN
eurjchem-2165	40	284	0.0	0.0	NUM
eurjchem-2165	40	285	*	*	PUNCT
eurjchem-2165	40	286	x	x	X
eurjchem-2165	40	287	-	-	NOUN
eurjchem-2165	40	288	ray	ray	NOUN
eurjchem-2165	40	289	data	datum	NOUN
eurjchem-2165	40	290	taken	take	VERB
eurjchem-2165	40	291	from	from	ADP
eurjchem-2165	40	292	[	[	X
eurjchem-2165	40	293	28	28	NUM
eurjchem-2165	40	294	]	]	PUNCT
eurjchem-2165	40	295	.	.	PUNCT
eurjchem-2165	41	1	figure	figure	NOUN
eurjchem-2165	41	2	1	1	NUM
eurjchem-2165	41	3	.	.	NUM
eurjchem-2165	41	4	optimized	optimize	VERB
eurjchem-2165	41	5	molecular	molecular	ADJ
eurjchem-2165	41	6	structure	structure	NOUN
eurjchem-2165	41	7	and	and	CCONJ
eurjchem-2165	41	8	numbering	numbering	NOUN
eurjchem-2165	41	9	of	of	ADP
eurjchem-2165	41	10	4	4	NUM
eurjchem-2165	41	11	-	-	PUNCT
eurjchem-2165	41	12	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	41	13	-	-	NOUN
eurjchem-2165	41	14	triazole	triazole	NOUN
eurjchem-2165	41	15	.	.	PUNCT
eurjchem-2165	42	1	2	2	X
eurjchem-2165	42	2	.	.	X
eurjchem-2165	42	3	experimental	experimental	ADJ
eurjchem-2165	42	4	2.1	2.1	NUM
eurjchem-2165	42	5	.	.	PUNCT
eurjchem-2165	42	6	spectroscopic	spectroscopic	ADJ
eurjchem-2165	42	7	measurement	measurement	NOUN
eurjchem-2165	42	8	infrared	infrared	PROPN
eurjchem-2165	42	9	spectrum	spectrum	PROPN
eurjchem-2165	42	10	of	of	ADP
eurjchem-2165	42	11	ligand	ligand	NOUN
eurjchem-2165	42	12	was	be	AUX
eurjchem-2165	42	13	observed	observe	VERB
eurjchem-2165	42	14	between	between	ADP
eurjchem-2165	42	15	4000	4000	NUM
eurjchem-2165	42	16	and	and	CCONJ
eurjchem-2165	42	17	400	400	NUM
eurjchem-2165	42	18	cm-1	cm-1	NOUN
eurjchem-2165	42	19	on	on	ADP
eurjchem-2165	42	20	bruker	bruker	NOUN
eurjchem-2165	42	21	ft	ft	PROPN
eurjchem-2165	42	22	-	-	PUNCT
eurjchem-2165	42	23	ir	ir	NOUN
eurjchem-2165	42	24	spectrometer	spectrometer	NOUN
eurjchem-2165	42	25	with	with	ADP
eurjchem-2165	42	26	atr	atr	PROPN
eurjchem-2165	42	27	equipment	equipment	NOUN
eurjchem-2165	42	28	.	.	PUNCT
eurjchem-2165	43	1	2.2	2.2	NUM
eurjchem-2165	43	2	.	.	PUNCT
eurjchem-2165	44	1	theoretical	theoretical	ADJ
eurjchem-2165	44	2	calculations	calculation	NOUN
eurjchem-2165	44	3	density	density	NOUN
eurjchem-2165	44	4	functional	functional	ADJ
eurjchem-2165	44	5	theory	theory	NOUN
eurjchem-2165	44	6	calculations	calculation	NOUN
eurjchem-2165	44	7	were	be	AUX
eurjchem-2165	44	8	obtained	obtain	VERB
eurjchem-2165	44	9	with	with	ADP
eurjchem-2165	44	10	gaussian	gaussian	NOUN
eurjchem-2165	44	11	09	09	NUM
eurjchem-2165	45	1	[	[	X
eurjchem-2165	45	2	16	16	NUM
eurjchem-2165	45	3	]	]	PUNCT
eurjchem-2165	45	4	and	and	CCONJ
eurjchem-2165	45	5	the	the	DET
eurjchem-2165	45	6	molecule	molecule	NOUN
eurjchem-2165	45	7	was	be	AUX
eurjchem-2165	45	8	pictured	picture	VERB
eurjchem-2165	45	9	utilizing	utilize	VERB
eurjchem-2165	45	10	gaussview	gaussview	NOUN
eurjchem-2165	45	11	programs	program	NOUN
eurjchem-2165	45	12	[	[	X
eurjchem-2165	45	13	17	17	NUM
eurjchem-2165	45	14	]	]	PUNCT
eurjchem-2165	45	15	.	.	PUNCT
eurjchem-2165	46	1	the	the	DET
eurjchem-2165	46	2	b3lyp	b3lyp	PROPN
eurjchem-2165	46	3	method	method	NOUN
eurjchem-2165	46	4	and	and	CCONJ
eurjchem-2165	46	5	b3lyp/6311g++(d	b3lyp/6311g++(d	NOUN
eurjchem-2165	46	6	,	,	PUNCT
eurjchem-2165	46	7	p	p	NOUN
eurjchem-2165	46	8	)	)	PUNCT
eurjchem-2165	46	9	basis	basis	NOUN
eurjchem-2165	46	10	set	set	NOUN
eurjchem-2165	46	11	were	be	AUX
eurjchem-2165	46	12	used	use	VERB
eurjchem-2165	46	13	for	for	ADP
eurjchem-2165	46	14	an	an	DET
eurjchem-2165	46	15	optimized	optimize	VERB
eurjchem-2165	46	16	ground	ground	NOUN
eurjchem-2165	46	17	-	-	PUNCT
eurjchem-2165	46	18	state	state	NOUN
eurjchem-2165	46	19	geometry	geometry	NOUN
eurjchem-2165	46	20	.	.	PUNCT
eurjchem-2165	47	1	the	the	DET
eurjchem-2165	47	2	gaussview	gaussview	NOUN
eurjchem-2165	47	3	visualization	visualization	NOUN
eurjchem-2165	47	4	program	program	NOUN
eurjchem-2165	47	5	was	be	AUX
eurjchem-2165	47	6	used	use	VERB
eurjchem-2165	47	7	to	to	PART
eurjchem-2165	47	8	develop	develop	VERB
eurjchem-2165	47	9	the	the	DET
eurjchem-2165	47	10	molecular	molecular	ADJ
eurjchem-2165	47	11	electrostatic	electrostatic	ADJ
eurjchem-2165	47	12	potential	potential	NOUN
eurjchem-2165	47	13	(	(	PUNCT
eurjchem-2165	47	14	mep	mep	PROPN
eurjchem-2165	47	15	)	)	PUNCT
eurjchem-2165	47	16	surface	surface	NOUN
eurjchem-2165	47	17	and	and	CCONJ
eurjchem-2165	47	18	the	the	DET
eurjchem-2165	47	19	frontier	frontier	NOUN
eurjchem-2165	47	20	molecular	molecular	ADJ
eurjchem-2165	47	21	orbitals	orbital	NOUN
eurjchem-2165	47	22	.	.	PUNCT
eurjchem-2165	48	1	dos	do	NOUN
eurjchem-2165	48	2	diagram	diagram	NOUN
eurjchem-2165	48	3	analysis	analysis	NOUN
eurjchem-2165	48	4	was	be	AUX
eurjchem-2165	48	5	conducted	conduct	VERB
eurjchem-2165	48	6	using	use	VERB
eurjchem-2165	48	7	the	the	DET
eurjchem-2165	48	8	gauss	gauss	ADJ
eurjchem-2165	48	9	sum	sum	NOUN
eurjchem-2165	48	10	2.2	2.2	NUM
eurjchem-2165	48	11	program	program	NOUN
eurjchem-2165	48	12	[	[	X
eurjchem-2165	48	13	18	18	NUM
eurjchem-2165	48	14	]	]	PUNCT
eurjchem-2165	48	15	.	.	PUNCT
eurjchem-2165	49	1	the	the	DET
eurjchem-2165	49	2	absorption	absorption	NOUN
eurjchem-2165	49	3	spectra	spectra	NOUN
eurjchem-2165	49	4	were	be	AUX
eurjchem-2165	49	5	determined	determine	VERB
eurjchem-2165	49	6	as	as	ADP
eurjchem-2165	49	7	the	the	DET
eurjchem-2165	49	8	vertical	vertical	ADJ
eurjchem-2165	49	9	electrical	electrical	ADJ
eurjchem-2165	49	10	excitation	excitation	NOUN
eurjchem-2165	49	11	energies	energy	NOUN
eurjchem-2165	49	12	from	from	ADP
eurjchem-2165	49	13	the	the	DET
eurjchem-2165	49	14	ground	ground	NOUN
eurjchem-2165	49	15	-	-	PUNCT
eurjchem-2165	49	16	state	state	NOUN
eurjchem-2165	49	17	structure	structure	NOUN
eurjchem-2165	49	18	in	in	ADP
eurjchem-2165	49	19	dmso	dmso	NOUN
eurjchem-2165	49	20	by	by	ADP
eurjchem-2165	49	21	time	time	NOUN
eurjchem-2165	49	22	-	-	PUNCT
eurjchem-2165	49	23	dependent	dependent	ADJ
eurjchem-2165	49	24	density	density	NOUN
eurjchem-2165	49	25	functional	functional	ADJ
eurjchem-2165	49	26	theory	theory	NOUN
eurjchem-2165	49	27	[	[	X
eurjchem-2165	49	28	19	19	NUM
eurjchem-2165	49	29	]	]	PUNCT
eurjchem-2165	49	30	.	.	PUNCT
eurjchem-2165	50	1	ted	ted	PROPN
eurjchem-2165	50	2	(	(	PUNCT
eurjchem-2165	50	3	total	total	ADJ
eurjchem-2165	50	4	energy	energy	NOUN
eurjchem-2165	50	5	distribution	distribution	NOUN
eurjchem-2165	50	6	)	)	PUNCT
eurjchem-2165	50	7	values	value	NOUN
eurjchem-2165	50	8	were	be	AUX
eurjchem-2165	50	9	computed	compute	VERB
eurjchem-2165	50	10	by	by	ADP
eurjchem-2165	50	11	means	mean	NOUN
eurjchem-2165	50	12	of	of	ADP
eurjchem-2165	50	13	pqs	pqs	NOUN
eurjchem-2165	50	14	(	(	PUNCT
eurjchem-2165	50	15	parallel	parallel	ADJ
eurjchem-2165	50	16	quantum	quantum	ADJ
eurjchem-2165	50	17	solutions	solution	NOUN
eurjchem-2165	50	18	)	)	PUNCT
eurjchem-2165	50	19	software	software	NOUN
eurjchem-2165	50	20	[	[	X
eurjchem-2165	50	21	20	20	NUM
eurjchem-2165	50	22	]	]	PUNCT
eurjchem-2165	50	23	the	the	DET
eurjchem-2165	50	24	theoretical	theoretical	ADJ
eurjchem-2165	50	25	raman	raman	NOUN
eurjchem-2165	50	26	intensities	intensity	NOUN
eurjchem-2165	50	27	were	be	AUX
eurjchem-2165	50	28	calculated	calculate	VERB
eurjchem-2165	50	29	according	accord	VERB
eurjchem-2165	50	30	to	to	ADP
eurjchem-2165	50	31	the	the	DET
eurjchem-2165	50	32	equation	equation	NOUN
eurjchem-2165	50	33	(	(	PUNCT
eurjchem-2165	50	34	1	1	NUM
eurjchem-2165	50	35	)	)	PUNCT
eurjchem-2165	50	36	,	,	PUNCT
eurjchem-2165	50	37	(	(	PUNCT
eurjchem-2165	50	38	)	)	PUNCT
eurjchem-2165	50	39	1	1	NUM
eurjchem-2165	50	40	4r	4r	NOUN
eurjchem-2165	50	41	1	1	NUM
eurjchem-2165	51	1	i	i	NOUN
eurjchem-2165	51	2	0	0	PUNCT
eurjchem-2165	52	1	i	i	PRON
eurjchem-2165	52	2	.	.	PUNCT
eurjchem-2165	52	3	.	.	PUNCT
eurjchem-2165	53	1	1	1	NUM
eurjchem-2165	53	2	exp	exp	NOUN
eurjchem-2165	53	3	.	.	PUNCT
eurjchem-2165	54	1	ri	ri	INTJ
eurjchem-2165	55	1	i	i	PRON
eurjchem-2165	55	2	i	i	PRON
eurjchem-2165	56	1	i	i	PRON
eurjchem-2165	56	2	h	h	VERB
eurjchem-2165	57	1	cc	cc	NOUN
eurjchem-2165	57	2	s	s	X
eurjchem-2165	57	3	kt	kt	X
eurjchem-2165	57	4	υυ	υυ	INTJ
eurjchem-2165	57	5	υ	υ	PRON
eurjchem-2165	57	6	υ	υ	NOUN
eurjchem-2165	57	7	−	−	PROPN
eurjchem-2165	57	8	−	−	PROPN
eurjchem-2165	57	9			VERB
eurjchem-2165	57	10			PRON
eurjchem-2165	57	11	=	=	ADP
eurjchem-2165	57	12	−	−	PROPN
eurjchem-2165	57	13	−	−	PROPN
eurjchem-2165	58	1	−	−	PROPN
eurjchem-2165	58	2			VERB
eurjchem-2165	58	3			ADP
eurjchem-2165	58	4			NOUN
eurjchem-2165	58	5			PROPN
eurjchem-2165	58	6	(	(	PUNCT
eurjchem-2165	58	7	1	1	NUM
eurjchem-2165	58	8	)	)	PUNCT
eurjchem-2165	58	9	where	where	SCONJ
eurjchem-2165	58	10	νi	νi	PRON
eurjchem-2165	58	11	is	be	AUX
eurjchem-2165	58	12	the	the	DET
eurjchem-2165	58	13	calculated	calculated	ADJ
eurjchem-2165	58	14	frequency	frequency	NOUN
eurjchem-2165	58	15	of	of	ADP
eurjchem-2165	58	16	normal	normal	ADJ
eurjchem-2165	58	17	mode	mode	NOUN
eurjchem-2165	58	18	qi	qi	PROPN
eurjchem-2165	58	19	,	,	PUNCT
eurjchem-2165	58	20	sir	sir	PROPN
eurjchem-2165	58	21	is	be	AUX
eurjchem-2165	58	22	the	the	DET
eurjchem-2165	58	23	raman	raman	NOUN
eurjchem-2165	58	24	scattering	scatter	VERB
eurjchem-2165	58	25	activity	activity	NOUN
eurjchem-2165	58	26	of	of	ADP
eurjchem-2165	58	27	the	the	DET
eurjchem-2165	58	28	normal	normal	ADJ
eurjchem-2165	58	29	mode	mode	NOUN
eurjchem-2165	58	30	qi	qi	PROPN
eurjchem-2165	58	31	,	,	PUNCT
eurjchem-2165	58	32	c	c	PROPN
eurjchem-2165	58	33	is	be	AUX
eurjchem-2165	58	34	a	a	DET
eurjchem-2165	58	35	constant	constant	ADJ
eurjchem-2165	58	36	which	which	PRON
eurjchem-2165	58	37	is	be	AUX
eurjchem-2165	58	38	equal	equal	ADJ
eurjchem-2165	58	39	to	to	ADP
eurjchem-2165	58	40	1×10	1×10	NUM
eurjchem-2165	58	41	-	-	SYM
eurjchem-2165	58	42	12	12	NUM
eurjchem-2165	59	1	[	[	X
eurjchem-2165	59	2	21	21	NUM
eurjchem-2165	59	3	]	]	PUNCT
eurjchem-2165	59	4	.	.	PUNCT
eurjchem-2165	60	1	in	in	ADP
eurjchem-2165	60	2	this	this	DET
eurjchem-2165	60	3	equation	equation	NOUN
eurjchem-2165	60	4	h	h	NOUN
eurjchem-2165	60	5	,	,	PUNCT
eurjchem-2165	60	6	k	k	PROPN
eurjchem-2165	60	7	,	,	PUNCT
eurjchem-2165	60	8	c	c	NOUN
eurjchem-2165	60	9	,	,	PUNCT
eurjchem-2165	60	10	and	and	CCONJ
eurjchem-2165	60	11	t	t	PROPN
eurjchem-2165	60	12	are	be	AUX
eurjchem-2165	60	13	planck	planck	NOUN
eurjchem-2165	60	14	and	and	CCONJ
eurjchem-2165	60	15	boltzmann	boltzmann	PROPN
eurjchem-2165	60	16	constants	constant	NOUN
eurjchem-2165	60	17	,	,	PUNCT
eurjchem-2165	60	18	speed	speed	NOUN
eurjchem-2165	60	19	of	of	ADP
eurjchem-2165	60	20	light	light	NOUN
eurjchem-2165	60	21	and	and	CCONJ
eurjchem-2165	60	22	temperature	temperature	NOUN
eurjchem-2165	60	23	in	in	ADP
eurjchem-2165	60	24	kelvin	kelvin	PROPN
eurjchem-2165	60	25	,	,	PUNCT
eurjchem-2165	60	26	respectively	respectively	ADV
eurjchem-2165	60	27	.	.	PUNCT
eurjchem-2165	61	1	ν0	ν0	PROPN
eurjchem-2165	61	2	is	be	AUX
eurjchem-2165	61	3	the	the	DET
eurjchem-2165	61	4	excitation	excitation	NOUN
eurjchem-2165	61	5	frequency	frequency	NOUN
eurjchem-2165	61	6	of	of	ADP
eurjchem-2165	61	7	the	the	DET
eurjchem-2165	61	8	laser	laser	NOUN
eurjchem-2165	61	9	line	line	NOUN
eurjchem-2165	61	10	(	(	PUNCT
eurjchem-2165	61	11	in	in	ADP
eurjchem-2165	61	12	this	this	DET
eurjchem-2165	61	13	study	study	NOUN
eurjchem-2165	61	14	we	we	PRON
eurjchem-2165	61	15	have	have	AUX
eurjchem-2165	61	16	used	use	VERB
eurjchem-2165	61	17	ν0	ν0	PROPN
eurjchem-2165	61	18	=	=	SYM
eurjchem-2165	61	19	9398.5	9398.5	PROPN
eurjchem-2165	61	20	cm-1	cm-1	NOUN
eurjchem-2165	61	21	which	which	PRON
eurjchem-2165	61	22	corresponds	correspond	VERB
eurjchem-2165	61	23	to	to	ADP
eurjchem-2165	61	24	the	the	DET
eurjchem-2165	61	25	wavelength	wavelength	NOUN
eurjchem-2165	61	26	of	of	ADP
eurjchem-2165	61	27	1064	1064	NUM
eurjchem-2165	61	28	nm	nm	NOUN
eurjchem-2165	61	29	of	of	ADP
eurjchem-2165	61	30	a	a	DET
eurjchem-2165	61	31	nd	nd	NOUN
eurjchem-2165	61	32	:	:	PUNCT
eurjchem-2165	61	33	yag	yag	NOUN
eurjchem-2165	61	34	laser	laser	NOUN
eurjchem-2165	61	35	)	)	PUNCT
eurjchem-2165	61	36	,	,	PUNCT
eurjchem-2165	61	37	and	and	CCONJ
eurjchem-2165	61	38	iir	iir	PROPN
eurjchem-2165	61	39	is	be	AUX
eurjchem-2165	61	40	given	give	VERB
eurjchem-2165	61	41	in	in	ADP
eurjchem-2165	61	42	arbitrary	arbitrary	ADJ
eurjchem-2165	61	43	units	unit	NOUN
eurjchem-2165	61	44	.	.	PUNCT
eurjchem-2165	62	1	the	the	DET
eurjchem-2165	62	2	physicochemical	physicochemical	ADJ
eurjchem-2165	62	3	parameters	parameter	NOUN
eurjchem-2165	62	4	of	of	ADP
eurjchem-2165	62	5	the	the	DET
eurjchem-2165	62	6	title	title	NOUN
eurjchem-2165	62	7	compound	compound	NOUN
eurjchem-2165	62	8	4aht	4aht	PROPN
eurjchem-2165	62	9	were	be	AUX
eurjchem-2165	62	10	measured	measure	VERB
eurjchem-2165	62	11	using	use	VERB
eurjchem-2165	62	12	molinspiration	molinspiration	NOUN
eurjchem-2165	62	13	software	software	NOUN
eurjchem-2165	63	1	[	[	X
eurjchem-2165	63	2	22	22	NUM
eurjchem-2165	63	3	]	]	PUNCT
eurjchem-2165	63	4	to	to	PART
eurjchem-2165	63	5	predict	predict	VERB
eurjchem-2165	63	6	drug	drug	NOUN
eurjchem-2165	63	7	-	-	PUNCT
eurjchem-2165	63	8	likeness	likeness	NOUN
eurjchem-2165	63	9	behavior	behavior	NOUN
eurjchem-2165	63	10	.	.	PUNCT
eurjchem-2165	64	1	drug	drug	NOUN
eurjchem-2165	64	2	-	-	PUNCT
eurjchem-2165	64	3	likeness	likeness	NOUN
eurjchem-2165	64	4	screening	screening	NOUN
eurjchem-2165	64	5	and	and	CCONJ
eurjchem-2165	64	6	bioavailability	bioavailability	NOUN
eurjchem-2165	64	7	,	,	PUNCT
eurjchem-2165	64	8	and	and	CCONJ
eurjchem-2165	64	9	pharmacokinetics	pharmacokinetic	NOUN
eurjchem-2165	64	10	profiles	profile	NOUN
eurjchem-2165	64	11	of	of	ADP
eurjchem-2165	64	12	the	the	DET
eurjchem-2165	64	13	title	title	NOUN
eurjchem-2165	64	14	compound	compound	NOUN
eurjchem-2165	64	15	were	be	AUX
eurjchem-2165	64	16	calculated	calculate	VERB
eurjchem-2165	64	17	by	by	ADP
eurjchem-2165	64	18	adme	adme	NOUN
eurjchem-2165	64	19	properties	property	NOUN
eurjchem-2165	64	20	[	[	X
eurjchem-2165	64	21	23	23	NUM
eurjchem-2165	64	22	]	]	PUNCT
eurjchem-2165	64	23	on	on	ADP
eurjchem-2165	64	24	preadmet	preadmet	PROPN
eurjchem-2165	64	25	online	online	PROPN
eurjchem-2165	64	26	server	server	NOUN
eurjchem-2165	65	1	[	[	X
eurjchem-2165	65	2	24	24	NUM
eurjchem-2165	65	3	]	]	PUNCT
eurjchem-2165	65	4	.	.	PUNCT
eurjchem-2165	66	1	molecular	molecular	ADJ
eurjchem-2165	66	2	docking	docking	NOUN
eurjchem-2165	66	3	was	be	AUX
eurjchem-2165	66	4	done	do	VERB
eurjchem-2165	66	5	on	on	ADP
eurjchem-2165	66	6	autodock	autodock	NOUN
eurjchem-2165	66	7	4.2.6	4.2.6	NUM
eurjchem-2165	66	8	software	software	NOUN
eurjchem-2165	67	1	[	[	X
eurjchem-2165	67	2	25	25	NUM
eurjchem-2165	67	3	]	]	PUNCT
eurjchem-2165	67	4	and	and	CCONJ
eurjchem-2165	67	5	the	the	DET
eurjchem-2165	67	6	docking	docking	NOUN
eurjchem-2165	67	7	results	result	NOUN
eurjchem-2165	67	8	were	be	AUX
eurjchem-2165	67	9	analyzed	analyze	VERB
eurjchem-2165	67	10	using	use	VERB
eurjchem-2165	67	11	discovery	discovery	NOUN
eurjchem-2165	67	12	studiovisualizer	studiovisualizer	NOUN
eurjchem-2165	67	13	[	[	X
eurjchem-2165	67	14	26	26	NUM
eurjchem-2165	67	15	]	]	PUNCT
eurjchem-2165	67	16	and	and	CCONJ
eurjchem-2165	67	17	pymol	pymol	PROPN
eurjchem-2165	67	18	software	software	NOUN
eurjchem-2165	67	19	[	[	X
eurjchem-2165	67	20	27	27	NUM
eurjchem-2165	67	21	]	]	PUNCT
eurjchem-2165	67	22	.	.	PUNCT
eurjchem-2165	68	1	3	3	X
eurjchem-2165	68	2	.	.	X
eurjchem-2165	68	3	result	result	NOUN
eurjchem-2165	68	4	and	and	CCONJ
eurjchem-2165	68	5	discussion	discussion	NOUN
eurjchem-2165	68	6	3.1	3.1	NUM
eurjchem-2165	68	7	.	.	PUNCT
eurjchem-2165	68	8	geometry	geometry	NOUN
eurjchem-2165	68	9	optimization	optimization	NOUN
eurjchem-2165	68	10	the	the	DET
eurjchem-2165	68	11	molecular	molecular	ADJ
eurjchem-2165	68	12	geometry	geometry	NOUN
eurjchem-2165	68	13	of	of	ADP
eurjchem-2165	68	14	4	4	NUM
eurjchem-2165	68	15	-	-	PUNCT
eurjchem-2165	68	16	aht	aht	NOUN
eurjchem-2165	68	17	with	with	ADP
eurjchem-2165	68	18	atom	atom	NOUN
eurjchem-2165	68	19	numbering	numbering	NOUN
eurjchem-2165	68	20	obtained	obtain	VERB
eurjchem-2165	68	21	by	by	ADP
eurjchem-2165	68	22	the	the	DET
eurjchem-2165	68	23	b3lyp/6	b3lyp/6	PROPN
eurjchem-2165	68	24	-	-	NOUN
eurjchem-2165	68	25	311++g(d	311++g(d	PROPN
eurjchem-2165	68	26	,	,	PUNCT
eurjchem-2165	68	27	p	p	NOUN
eurjchem-2165	68	28	)	)	PUNCT
eurjchem-2165	68	29	method	method	NOUN
eurjchem-2165	68	30	is	be	AUX
eurjchem-2165	68	31	shown	show	VERB
eurjchem-2165	68	32	in	in	ADP
eurjchem-2165	68	33	figure	figure	NOUN
eurjchem-2165	68	34	1	1	NUM
eurjchem-2165	68	35	.	.	PUNCT
eurjchem-2165	69	1	all	all	DET
eurjchem-2165	69	2	the	the	DET
eurjchem-2165	69	3	bond	bond	NOUN
eurjchem-2165	69	4	lengths	length	NOUN
eurjchem-2165	69	5	and	and	CCONJ
eurjchem-2165	69	6	bond	bond	NOUN
eurjchem-2165	69	7	angle	angle	NOUN
eurjchem-2165	69	8	values	value	NOUN
eurjchem-2165	69	9	show	show	VERB
eurjchem-2165	69	10	small	small	ADJ
eurjchem-2165	69	11	deviations	deviation	NOUN
eurjchem-2165	69	12	when	when	SCONJ
eurjchem-2165	69	13	compared	compare	VERB
eurjchem-2165	69	14	to	to	ADP
eurjchem-2165	69	15	the	the	DET
eurjchem-2165	69	16	calculated	calculate	VERB
eurjchem-2165	69	17	xrd	xrd	NOUN
eurjchem-2165	69	18	values	value	NOUN
eurjchem-2165	69	19	in	in	ADP
eurjchem-2165	69	20	table	table	NOUN
eurjchem-2165	69	21	1	1	NUM
eurjchem-2165	69	22	.	.	PUNCT
eurjchem-2165	70	1	experimental	experimental	ADJ
eurjchem-2165	70	2	x	x	ADJ
eurjchem-2165	70	3	-	-	NOUN
eurjchem-2165	70	4	ray	ray	NOUN
eurjchem-2165	70	5	crystal	crystal	NOUN
eurjchem-2165	70	6	data	datum	NOUN
eurjchem-2165	70	7	results	result	NOUN
eurjchem-2165	70	8	obtained	obtain	VERB
eurjchem-2165	70	9	by	by	ADP
eurjchem-2165	70	10	said	say	VERB
eurjchem-2165	70	11	[	[	X
eurjchem-2165	70	12	28	28	NUM
eurjchem-2165	70	13	]	]	PUNCT
eurjchem-2165	70	14	were	be	AUX
eurjchem-2165	70	15	used	use	VERB
eurjchem-2165	70	16	for	for	ADP
eurjchem-2165	70	17	comparison	comparison	NOUN
eurjchem-2165	70	18	.	.	PUNCT
eurjchem-2165	71	1	as	as	SCONJ
eurjchem-2165	71	2	seen	see	VERB
eurjchem-2165	71	3	from	from	ADP
eurjchem-2165	71	4	figure	figure	NOUN
eurjchem-2165	71	5	1	1	NUM
eurjchem-2165	71	6	,	,	PUNCT
eurjchem-2165	71	7	the	the	DET
eurjchem-2165	71	8	molecular	molecular	ADJ
eurjchem-2165	71	9	structure	structure	NOUN
eurjchem-2165	71	10	of	of	ADP
eurjchem-2165	71	11	4	4	NUM
eurjchem-2165	71	12	-	-	PUNCT
eurjchem-2165	71	13	aht	aht	NOUN
eurjchem-2165	71	14	consists	consist	NOUN
eurjchem-2165	71	15	of	of	ADP
eurjchem-2165	71	16	the	the	DET
eurjchem-2165	71	17	triazole	triazole	NOUN
eurjchem-2165	71	18	ring	ring	NOUN
eurjchem-2165	71	19	and	and	CCONJ
eurjchem-2165	71	20	the	the	DET
eurjchem-2165	71	21	-nh2	-nh2	PROPN
eurjchem-2165	71	22	group	group	NOUN
eurjchem-2165	71	23	.	.	PUNCT
eurjchem-2165	72	1	this	this	DET
eurjchem-2165	72	2	molecule	molecule	NOUN
eurjchem-2165	72	3	contains	contain	VERB
eurjchem-2165	72	4	four	four	NUM
eurjchem-2165	72	5	c	c	NOUN
eurjchem-2165	72	6	-	-	PUNCT
eurjchem-2165	72	7	n	n	NOUN
eurjchem-2165	72	8	bonds	bond	NOUN
eurjchem-2165	72	9	,	,	PUNCT
eurjchem-2165	72	10	two	two	NUM
eurjchem-2165	72	11	n	n	CCONJ
eurjchem-2165	72	12	-	-	PUNCT
eurjchem-2165	72	13	n	n	NOUN
eurjchem-2165	72	14	bonds	bond	NOUN
eurjchem-2165	72	15	,	,	PUNCT
eurjchem-2165	72	16	two	two	NUM
eurjchem-2165	72	17	c	c	NOUN
eurjchem-2165	72	18	-	-	PUNCT
eurjchem-2165	72	19	h	h	NOUN
eurjchem-2165	72	20	bonds	bond	NOUN
eurjchem-2165	72	21	,	,	PUNCT
eurjchem-2165	72	22	and	and	CCONJ
eurjchem-2165	72	23	two	two	NUM
eurjchem-2165	72	24	n	n	CCONJ
eurjchem-2165	72	25	-	-	PUNCT
eurjchem-2165	72	26	h	h	NOUN
eurjchem-2165	72	27	bonds	bond	NOUN
eurjchem-2165	72	28	.	.	PUNCT
eurjchem-2165	73	1	the	the	DET
eurjchem-2165	73	2	c1	c1	PROPN
eurjchem-2165	73	3	-	-	PUNCT
eurjchem-2165	73	4	h4	h4	PROPN
eurjchem-2165	73	5	and	and	CCONJ
eurjchem-2165	73	6	c2	c2	PROPN
eurjchem-2165	73	7	-	-	PUNCT
eurjchem-2165	73	8	h5	h5	PROPN
eurjchem-2165	73	9	bond	bond	NOUN
eurjchem-2165	73	10	lengths	length	NOUN
eurjchem-2165	73	11	calculated	calculate	VERB
eurjchem-2165	73	12	are	be	AUX
eurjchem-2165	73	13	of	of	ADP
eurjchem-2165	73	14	the	the	DET
eurjchem-2165	73	15	value	value	NOUN
eurjchem-2165	73	16	1.078	1.078	NUM
eurjchem-2165	73	17	å	å	NOUN
eurjchem-2165	73	18	which	which	PRON
eurjchem-2165	73	19	is	be	AUX
eurjchem-2165	73	20	slightly	slightly	ADV
eurjchem-2165	73	21	deviated	deviate	VERB
eurjchem-2165	73	22	from	from	ADP
eurjchem-2165	73	23	the	the	DET
eurjchem-2165	73	24	experimental	experimental	ADJ
eurjchem-2165	73	25	data	datum	NOUN
eurjchem-2165	73	26	of	of	ADP
eurjchem-2165	73	27	a	a	DET
eurjchem-2165	73	28	related	related	ADJ
eurjchem-2165	73	29	molecule	molecule	NOUN
eurjchem-2165	73	30	by	by	ADP
eurjchem-2165	73	31	0.930	0.930	NUM
eurjchem-2165	73	32	å	å	PROPN
eurjchem-2165	73	33	[	[	X
eurjchem-2165	73	34	28	28	NUM
eurjchem-2165	73	35	]	]	PUNCT
eurjchem-2165	73	36	.	.	PUNCT
eurjchem-2165	74	1	the	the	DET
eurjchem-2165	74	2	calculated	calculated	ADJ
eurjchem-2165	74	3	c	c	NOUN
eurjchem-2165	74	4	-	-	PUNCT
eurjchem-2165	74	5	n	n	PRON
eurjchem-2165	74	6	bond	bond	NOUN
eurjchem-2165	74	7	lengths	length	NOUN
eurjchem-2165	74	8	in	in	ADP
eurjchem-2165	74	9	the	the	DET
eurjchem-2165	74	10	triazole	triazole	NOUN
eurjchem-2165	74	11	ring	ring	NOUN
eurjchem-2165	74	12	are	be	AUX
eurjchem-2165	74	13	c1	c1	NOUN
eurjchem-2165	74	14	-	-	PUNCT
eurjchem-2165	74	15	n7	n7	PROPN
eurjchem-2165	74	16	and	and	CCONJ
eurjchem-2165	74	17	c2	c2	PROPN
eurjchem-2165	74	18	-	-	PUNCT
eurjchem-2165	74	19	n6	n6	PROPN
eurjchem-2165	74	20	double	double	ADJ
eurjchem-2165	74	21	bonds	bond	NOUN
eurjchem-2165	74	22	,	,	PUNCT
eurjchem-2165	74	23	1.305	1.305	NUM
eurjchem-2165	74	24	å	å	PROPN
eurjchem-2165	74	25	,	,	PUNCT
eurjchem-2165	74	26	c1	c1	NOUN
eurjchem-2165	74	27	-	-	PUNCT
eurjchem-2165	74	28	n3	n3	PROPN
eurjchem-2165	74	29	and	and	CCONJ
eurjchem-2165	74	30	c2	c2	PROPN
eurjchem-2165	74	31	-	-	PUNCT
eurjchem-2165	74	32	n3	n3	ADJ
eurjchem-2165	74	33	single	single	ADJ
eurjchem-2165	74	34	bonds	bond	NOUN
eurjchem-2165	74	35	,	,	PUNCT
eurjchem-2165	74	36	1.367	1.367	NUM
eurjchem-2165	74	37	,	,	PUNCT
eurjchem-2165	74	38	1.373	1.373	NUM
eurjchem-2165	74	39	å	å	NOUN
eurjchem-2165	74	40	,	,	PUNCT
eurjchem-2165	74	41	respectively	respectively	ADV
eurjchem-2165	74	42	.	.	PUNCT
eurjchem-2165	75	1	these	these	DET
eurjchem-2165	75	2	values	value	NOUN
eurjchem-2165	75	3	are	be	AUX
eurjchem-2165	75	4	similar	similar	ADJ
eurjchem-2165	75	5	to	to	ADP
eurjchem-2165	75	6	the	the	DET
eurjchem-2165	75	7	associated	associated	ADJ
eurjchem-2165	75	8	experimental	experimental	ADJ
eurjchem-2165	75	9	values	value	NOUN
eurjchem-2165	75	10	such	such	ADJ
eurjchem-2165	75	11	as	as	ADP
eurjchem-2165	75	12	1.306	1.306	NUM
eurjchem-2165	75	13	,	,	PUNCT
eurjchem-2165	75	14	1.297	1.297	NUM
eurjchem-2165	75	15	,	,	PUNCT
eurjchem-2165	75	16	1.335	1.335	NUM
eurjchem-2165	75	17	,	,	PUNCT
eurjchem-2165	75	18	and	and	CCONJ
eurjchem-2165	75	19	1.346	1.346	NUM
eurjchem-2165	75	20	å	å	NOUN
eurjchem-2165	75	21	.	.	PUNCT
eurjchem-2165	76	1	the	the	DET
eurjchem-2165	76	2	c	c	NOUN
eurjchem-2165	76	3	-	-	PUNCT
eurjchem-2165	76	4	n	n	NOUN
eurjchem-2165	76	5	bonds	bond	NOUN
eurjchem-2165	76	6	reveal	reveal	VERB
eurjchem-2165	76	7	impartial	impartial	ADJ
eurjchem-2165	76	8	double	double	ADJ
eurjchem-2165	76	9	bond	bond	NOUN
eurjchem-2165	76	10	properties	property	NOUN
eurjchem-2165	76	11	which	which	PRON
eurjchem-2165	76	12	are	be	AUX
eurjchem-2165	76	13	relative	relative	ADJ
eurjchem-2165	76	14	to	to	ADP
eurjchem-2165	76	15	the	the	DET
eurjchem-2165	76	16	normal	normal	ADJ
eurjchem-2165	76	17	value	value	NOUN
eurjchem-2165	76	18	of	of	ADP
eurjchem-2165	76	19	the	the	DET
eurjchem-2165	76	20	single	single	ADJ
eurjchem-2165	76	21	c	c	NOUN
eurjchem-2165	76	22	-	-	PUNCT
eurjchem-2165	76	23	n	n	PRON
eurjchem-2165	76	24	bond	bond	NOUN
eurjchem-2165	76	25	(	(	PUNCT
eurjchem-2165	76	26	1.47	1.47	NUM
eurjchem-2165	76	27	å	å	NOUN
eurjchem-2165	76	28	)	)	PUNCT
eurjchem-2165	76	29	and	and	CCONJ
eurjchem-2165	76	30	c	c	X
eurjchem-2165	76	31	-	-	PUNCT
eurjchem-2165	76	32	n	n	PRON
eurjchem-2165	76	33	bond	bond	NOUN
eurjchem-2165	76	34	1.22	1.22	NUM
eurjchem-2165	76	35	å	å	PROPN
eurjchem-2165	76	36	assemble	assemble	NOUN
eurjchem-2165	76	37	given	give	VERB
eurjchem-2165	76	38	in	in	ADP
eurjchem-2165	76	39	the	the	DET
eurjchem-2165	76	40	literature	literature	NOUN
eurjchem-2165	76	41	[	[	X
eurjchem-2165	76	42	28	28	NUM
eurjchem-2165	76	43	]	]	PUNCT
eurjchem-2165	76	44	.	.	PUNCT
eurjchem-2165	77	1	as	as	SCONJ
eurjchem-2165	77	2	seen	see	VERB
eurjchem-2165	77	3	in	in	ADP
eurjchem-2165	77	4	table	table	NOUN
eurjchem-2165	77	5	1	1	NUM
eurjchem-2165	77	6	,	,	PUNCT
eurjchem-2165	77	7	the	the	DET
eurjchem-2165	77	8	calculated	calculated	ADJ
eurjchem-2165	77	9	n	n	CCONJ
eurjchem-2165	77	10	-	-	PUNCT
eurjchem-2165	77	11	h	h	NOUN
eurjchem-2165	77	12	bond	bond	NOUN
eurjchem-2165	77	13	length	length	NOUN
eurjchem-2165	77	14	in	in	ADP
eurjchem-2165	77	15	-nh2	-nh2	PROPN
eurjchem-2165	77	16	group	group	NOUN
eurjchem-2165	77	17	varies	vary	VERB
eurjchem-2165	77	18	from	from	ADP
eurjchem-2165	77	19	1.015	1.015	NUM
eurjchem-2165	77	20	å	å	NOUN
eurjchem-2165	77	21	by	by	ADP
eurjchem-2165	77	22	the	the	DET
eurjchem-2165	77	23	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	77	24	-	-	PROPN
eurjchem-2165	77	25	311	311	NUM
eurjchem-2165	77	26	g	g	NOUN
eurjchem-2165	77	27	(	(	PUNCT
eurjchem-2165	77	28	d	d	PROPN
eurjchem-2165	77	29	,	,	PUNCT
eurjchem-2165	77	30	p	p	NOUN
eurjchem-2165	77	31	)	)	PUNCT
eurjchem-2165	77	32	.	.	PUNCT
eurjchem-2165	78	1	the	the	DET
eurjchem-2165	78	2	corresponding	corresponding	ADJ
eurjchem-2165	78	3	values	value	NOUN
eurjchem-2165	78	4	are	be	AUX
eurjchem-2165	78	5	equal	equal	ADJ
eurjchem-2165	78	6	experimental	experimental	ADJ
eurjchem-2165	78	7	xrd	xrd	NOUN
eurjchem-2165	78	8	values	value	NOUN
eurjchem-2165	78	9	(	(	PUNCT
eurjchem-2165	78	10	1.01	1.01	NUM
eurjchem-2165	78	11	å	å	NOUN
eurjchem-2165	78	12	)	)	PUNCT
eurjchem-2165	78	13	.	.	PUNCT
eurjchem-2165	79	1	celik	celik	VERB
eurjchem-2165	79	2	and	and	CCONJ
eurjchem-2165	79	3	yurdakul	yurdakul	PROPN
eurjchem-2165	79	4	/	/	SYM
eurjchem-2165	79	5	european	european	ADJ
eurjchem-2165	79	6	journal	journal	PROPN
eurjchem-2165	79	7	of	of	ADP
eurjchem-2165	79	8	chemistry	chemistry	NOUN
eurjchem-2165	79	9	12	12	NUM
eurjchem-2165	79	10	(	(	PUNCT
eurjchem-2165	79	11	4	4	NUM
eurjchem-2165	79	12	)	)	PUNCT
eurjchem-2165	79	13	(	(	PUNCT
eurjchem-2165	79	14	2021	2021	NUM
eurjchem-2165	79	15	)	)	PUNCT
eurjchem-2165	79	16	401	401	NUM
eurjchem-2165	79	17	-	-	SYM
eurjchem-2165	79	18	411	411	NUM
eurjchem-2165	79	19	403	403	NUM
eurjchem-2165	79	20	2021	2021	NUM
eurjchem-2165	79	21	–	–	PUNCT
eurjchem-2165	79	22	european	european	ADJ
eurjchem-2165	79	23	journal	journal	NOUN
eurjchem-2165	79	24	of	of	ADP
eurjchem-2165	79	25	chemistry	chemistry	NOUN
eurjchem-2165	79	26	–	–	PUNCT
eurjchem-2165	79	27	cc	cc	NOUN
eurjchem-2165	79	28	by	by	ADP
eurjchem-2165	79	29	nc	nc	PROPN
eurjchem-2165	79	30	–	–	PUNCT
eurjchem-2165	79	31	doi	doi	PROPN
eurjchem-2165	79	32	:	:	PUNCT
eurjchem-2165	79	33	10.5155	10.5155	NUM
eurjchem-2165	79	34	/	/	SYM
eurjchem-2165	79	35	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	79	36	-	-	PUNCT
eurjchem-2165	79	37	411.2165	411.2165	NUM
eurjchem-2165	79	38	table	table	NOUN
eurjchem-2165	79	39	2	2	NUM
eurjchem-2165	79	40	.	.	PUNCT
eurjchem-2165	79	41	detailed	detailed	ADJ
eurjchem-2165	79	42	assignments	assignment	NOUN
eurjchem-2165	79	43	of	of	ADP
eurjchem-2165	79	44	fundamental	fundamental	ADJ
eurjchem-2165	79	45	vibrations	vibration	NOUN
eurjchem-2165	79	46	and	and	CCONJ
eurjchem-2165	79	47	ted	te	VERB
eurjchem-2165	79	48	of	of	ADP
eurjchem-2165	79	49	4	4	NUM
eurjchem-2165	79	50	-	-	PUNCT
eurjchem-2165	79	51	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	79	52	-	-	NOUN
eurjchem-2165	79	53	triazole	triazole	NOUN
eurjchem-2165	79	54	.	.	PUNCT
eurjchem-2165	80	1	no	no	DET
eurjchem-2165	80	2	mode	mode	NOUN
eurjchem-2165	80	3	calculated	calculate	VERB
eurjchem-2165	80	4	observed	observe	VERB
eurjchem-2165	80	5	%	%	NOUN
eurjchem-2165	80	6	ted	te	VERB
eurjchem-2165	80	7	c	c	PROPN
eurjchem-2165	80	8	freq	freq	PROPN
eurjchem-2165	80	9	.	.	PUNCT
eurjchem-2165	81	1	a	a	DET
eurjchem-2165	81	2	iir	iir	PROPN
eurjchem-2165	81	3	b	b	PROPN
eurjchem-2165	81	4	ira	ira	PROPN
eurjchem-2165	81	5	b	b	PROPN
eurjchem-2165	81	6	ir	ir	PROPN
eurjchem-2165	81	7	assignment	assignment	NOUN
eurjchem-2165	81	8	d	d	PROPN
eurjchem-2165	81	9	ν24	ν24	NOUN
eurjchem-2165	81	10	a	a	PRON
eurjchem-2165	81	11	’’	’'	PUNCT
eurjchem-2165	81	12	3570	3570	NUM
eurjchem-2165	81	13	16.57	16.57	NUM
eurjchem-2165	81	14	37.12	37.12	NUM
eurjchem-2165	81	15	85	85	NUM
eurjchem-2165	81	16	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	81	17	ν23	ν23	VERB
eurjchem-2165	81	18	a	a	DET
eurjchem-2165	81	19	’’	’'	PUNCT
eurjchem-2165	81	20	3482	3482	NUM
eurjchem-2165	81	21	1.31	1.31	NUM
eurjchem-2165	81	22	100	100	NUM
eurjchem-2165	81	23	85	85	NUM
eurjchem-2165	81	24	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	81	25	ν22	ν22	NOUN
eurjchem-2165	81	26	a	a	PRON
eurjchem-2165	81	27	’	'	PUNCT
eurjchem-2165	81	28	3260	3260	NUM
eurjchem-2165	81	29	0.69	0.69	NUM
eurjchem-2165	81	30	57.16	57.16	NUM
eurjchem-2165	81	31	3227	3227	NUM
eurjchem-2165	81	32	s	s	PART
eurjchem-2165	81	33	70	70	NUM
eurjchem-2165	81	34	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	35	ν21	ν21	NOUN
eurjchem-2165	81	36	a	a	PRON
eurjchem-2165	81	37	’	'	PUNCT
eurjchem-2165	81	38	3242	3242	NUM
eurjchem-2165	81	39	0.10	0.10	NUM
eurjchem-2165	81	40	40.82	40.82	NUM
eurjchem-2165	81	41	3107	3107	NUM
eurjchem-2165	81	42	s	s	PART
eurjchem-2165	81	43	70	70	NUM
eurjchem-2165	81	44	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	45	ν20	ν20	NOUN
eurjchem-2165	81	46	a	a	PRON
eurjchem-2165	81	47	’’	’'	PUNCT
eurjchem-2165	81	48	1682	1682	NUM
eurjchem-2165	81	49	24.02	24.02	NUM
eurjchem-2165	81	50	6.27	6.27	NUM
eurjchem-2165	81	51	1686	1686	NUM
eurjchem-2165	81	52	m	m	PROPN
eurjchem-2165	81	53	50	50	NUM
eurjchem-2165	81	54	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	81	55	+	+	CCONJ
eurjchem-2165	81	56	26	26	NUM
eurjchem-2165	81	57	𝛿𝛿𝑁𝑁𝑁𝑁𝑁𝑁	𝛿𝛿𝑁𝑁𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	81	58	ν19	ν19	VERB
eurjchem-2165	81	59	a	a	PRON
eurjchem-2165	81	60	’	'	PUNCT
eurjchem-2165	81	61	1527	1527	NUM
eurjchem-2165	81	62	37.38	37.38	NUM
eurjchem-2165	81	63	7.29	7.29	NUM
eurjchem-2165	81	64	1526	1526	NUM
eurjchem-2165	81	65	s	s	NOUN
eurjchem-2165	81	66	28	28	NUM
eurjchem-2165	81	67	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	68	+	+	NUM
eurjchem-2165	81	69	14	14	NUM
eurjchem-2165	81	70	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	81	71	+	+	CCONJ
eurjchem-2165	81	72	19	19	NUM
eurjchem-2165	81	73	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	74	+	+	CCONJ
eurjchem-2165	81	75	16	16	NUM
eurjchem-2165	81	76	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	77	ν18	ν18	VERB
eurjchem-2165	81	78	a	a	DET
eurjchem-2165	81	79	’	'	PUNCT
eurjchem-2165	81	80	1493	1493	NUM
eurjchem-2165	81	81	1.48	1.48	NUM
eurjchem-2165	81	82	0.67	0.67	NUM
eurjchem-2165	81	83	1454	1454	NUM
eurjchem-2165	81	84	w	w	NOUN
eurjchem-2165	81	85	25	25	NUM
eurjchem-2165	81	86	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	87	+	+	CCONJ
eurjchem-2165	81	88	21	21	NUM
eurjchem-2165	81	89	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	90	+	+	CCONJ
eurjchem-2165	81	91	14	14	NUM
eurjchem-2165	81	92	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	81	93	ν17	ν17	X
eurjchem-2165	81	94	a	a	PRON
eurjchem-2165	81	95	’	'	PUNCT
eurjchem-2165	81	96	1400	1400	NUM
eurjchem-2165	81	97	0.85	0.85	NUM
eurjchem-2165	82	1	15.58	15.58	NUM
eurjchem-2165	82	2	1379	1379	NUM
eurjchem-2165	82	3	w	w	PROPN
eurjchem-2165	82	4	52	52	NUM
eurjchem-2165	82	5	𝜐𝜐𝐶𝐶n	𝜐𝜐𝐶𝐶n	ADV
eurjchem-2165	82	6	ν16	ν16	VERB
eurjchem-2165	82	7	a	a	DET
eurjchem-2165	82	8	’’	’'	PUNCT
eurjchem-2165	82	9	1321	1321	NUM
eurjchem-2165	82	10	2.20	2.20	NUM
eurjchem-2165	82	11	2.31	2.31	NUM
eurjchem-2165	82	12	1316	1316	NUM
eurjchem-2165	82	13	w	w	PROPN
eurjchem-2165	82	14	34	34	NUM
eurjchem-2165	82	15	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	82	16	+	+	CCONJ
eurjchem-2165	82	17	22	22	NUM
eurjchem-2165	82	18	𝛿𝛿𝑁𝑁𝑁𝑁𝑁𝑁	𝛿𝛿𝑁𝑁𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	82	19	+	+	CCONJ
eurjchem-2165	82	20	16	16	NUM
eurjchem-2165	82	21	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	82	22	ν15	ν15	NOUN
eurjchem-2165	82	23	a	a	DET
eurjchem-2165	82	24	’	'	PUNCT
eurjchem-2165	82	25	1318	1318	NUM
eurjchem-2165	82	26	0.46	0.46	NUM
eurjchem-2165	82	27	1.58	1.58	NUM
eurjchem-2165	82	28	26	26	NUM
eurjchem-2165	82	29	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	SCONJ
eurjchem-2165	82	30	+15	+15	PROPN
eurjchem-2165	82	31	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	82	32	ν14	ν14	VERB
eurjchem-2165	82	33	a	a	PRON
eurjchem-2165	82	34	’	'	PUNCT
eurjchem-2165	82	35	1211	1211	NUM
eurjchem-2165	82	36	0.75	0.75	NUM
eurjchem-2165	82	37	3.42	3.42	NUM
eurjchem-2165	82	38	23	23	NUM
eurjchem-2165	82	39	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	40	+	+	CCONJ
eurjchem-2165	82	41	37	37	NUM
eurjchem-2165	82	42	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	43	ν13	ν13	NOUN
eurjchem-2165	82	44	a	a	DET
eurjchem-2165	82	45	’	'	PUNCT
eurjchem-2165	82	46	1205	1205	NUM
eurjchem-2165	82	47	15.01	15.01	NUM
eurjchem-2165	82	48	5.75	5.75	NUM
eurjchem-2165	82	49	1194	1194	NUM
eurjchem-2165	82	50	vs	vs	ADP
eurjchem-2165	82	51	24	24	NUM
eurjchem-2165	82	52	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	53	+	+	CCONJ
eurjchem-2165	82	54	14	14	NUM
eurjchem-2165	82	55	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	56	ν12	ν12	VERB
eurjchem-2165	82	57	a	a	DET
eurjchem-2165	82	58	’	'	PUNCT
eurjchem-2165	82	59	1070	1070	NUM
eurjchem-2165	82	60	38.91	38.91	NUM
eurjchem-2165	82	61	4.11	4.11	NUM
eurjchem-2165	82	62	1074	1074	NUM
eurjchem-2165	82	63	vs	vs	ADP
eurjchem-2165	82	64	25	25	NUM
eurjchem-2165	82	65	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	66	+	+	CCONJ
eurjchem-2165	82	67	24	24	NUM
eurjchem-2165	82	68	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	69	+	+	CCONJ
eurjchem-2165	82	70	14	14	NUM
eurjchem-2165	82	71	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	72	ν11	ν11	NOUN
eurjchem-2165	82	73	a	a	PRON
eurjchem-2165	82	74	’	'	PUNCT
eurjchem-2165	82	75	993	993	NUM
eurjchem-2165	82	76	3.69	3.69	NUM
eurjchem-2165	82	77	4.50	4.50	NUM
eurjchem-2165	82	78	978	978	NUM
eurjchem-2165	82	79	m	m	NUM
eurjchem-2165	82	80	30	30	NUM
eurjchem-2165	82	81	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	82	82	ν10	ν10	NOUN
eurjchem-2165	82	83	a	a	PRON
eurjchem-2165	82	84	’	'	PUNCT
eurjchem-2165	82	85	939	939	NUM
eurjchem-2165	82	86	6.73	6.73	NUM
eurjchem-2165	82	87	0.53	0.53	NUM
eurjchem-2165	82	88	945	945	NUM
eurjchem-2165	82	89	m	m	NUM
eurjchem-2165	82	90	23	23	NUM
eurjchem-2165	82	91	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	𝛿𝛿𝑁𝑁𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	82	92	+	+	CCONJ
eurjchem-2165	82	93	24	24	NUM
eurjchem-2165	82	94	𝛿𝛿𝐶𝐶𝑁𝑁𝑁𝑁	𝛿𝛿𝐶𝐶𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	82	95	+12	+12	PRON
eurjchem-2165	83	1	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	83	2	ν9	ν9	NOUN
eurjchem-2165	83	3	a	a	DET
eurjchem-2165	83	4	’’	’'	PUNCT
eurjchem-2165	83	5	882	882	NUM
eurjchem-2165	83	6	100	100	NUM
eurjchem-2165	83	7	1.22	1.22	NUM
eurjchem-2165	83	8	873	873	NUM
eurjchem-2165	83	9	s	s	PART
eurjchem-2165	83	10	16	16	NUM
eurjchem-2165	83	11	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	83	12	+	+	CCONJ
eurjchem-2165	83	13	21	21	NUM
eurjchem-2165	83	14	𝛿𝛿𝑁𝑁𝑁𝑁𝑁𝑁	𝛿𝛿𝑁𝑁𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	83	15	+	+	CCONJ
eurjchem-2165	83	16	41	41	NUM
eurjchem-2165	83	17	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	83	18	ν8	ν8	NOUN
eurjchem-2165	83	19	a	a	DET
eurjchem-2165	83	20	’’	’'	PUNCT
eurjchem-2165	83	21	832	832	NUM
eurjchem-2165	83	22	26.16	26.16	NUM
eurjchem-2165	83	23	0.05	0.05	NUM
eurjchem-2165	83	24	833	833	NUM
eurjchem-2165	83	25	s	s	PART
eurjchem-2165	83	26	52	52	NUM
eurjchem-2165	83	27	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	83	28	+	+	CCONJ
eurjchem-2165	83	29	21	21	NUM
eurjchem-2165	83	30	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	ADJ
eurjchem-2165	83	31	ν7	ν7	NOUN
eurjchem-2165	83	32	a	a	DET
eurjchem-2165	83	33	’’	’'	PUNCT
eurjchem-2165	83	34	792	792	NUM
eurjchem-2165	83	35	4.13	4.13	NUM
eurjchem-2165	83	36	0.08	0.08	NUM
eurjchem-2165	83	37	28	28	NUM
eurjchem-2165	83	38	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	ADJ
eurjchem-2165	83	39	+	+	NUM
eurjchem-2165	83	40	45	45	NUM
eurjchem-2165	83	41	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	83	42	ν6	ν6	NOUN
eurjchem-2165	83	43	a	a	DET
eurjchem-2165	83	44	’’	’'	PUNCT
eurjchem-2165	83	45	688	688	NUM
eurjchem-2165	83	46	0.50	0.50	NUM
eurjchem-2165	83	47	0.18	0.18	NUM
eurjchem-2165	83	48	13	13	NUM
eurjchem-2165	83	49	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	83	50	+	+	CCONJ
eurjchem-2165	83	51	32	32	NUM
eurjchem-2165	83	52	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	83	53	ν5	ν5	NOUN
eurjchem-2165	83	54	a	a	PRON
eurjchem-2165	83	55	’	'	PUNCT
eurjchem-2165	83	56	681	681	NUM
eurjchem-2165	83	57	5.42	5.42	NUM
eurjchem-2165	83	58	5.02	5.02	NUM
eurjchem-2165	83	59	677	677	NUM
eurjchem-2165	83	60	m	m	PROPN
eurjchem-2165	83	61	13	13	NUM
eurjchem-2165	83	62	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	83	63	+	+	CCONJ
eurjchem-2165	83	64	20	20	NUM
eurjchem-2165	83	65	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	83	66	ν4	ν4	NOUN
eurjchem-2165	83	67	a	a	DET
eurjchem-2165	83	68	’’	’'	PUNCT
eurjchem-2165	83	69	613	613	NUM
eurjchem-2165	83	70	30.18	30.18	NUM
eurjchem-2165	83	71	0.11	0.11	NUM
eurjchem-2165	83	72	615	615	NUM
eurjchem-2165	83	73	vs	vs	ADP
eurjchem-2165	83	74	15	15	NUM
eurjchem-2165	83	75	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	ADJ
eurjchem-2165	83	76	+	+	NUM
eurjchem-2165	83	77	20	20	NUM
eurjchem-2165	83	78	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝐶𝐶	ADJ
eurjchem-2165	83	79	+	+	NUM
eurjchem-2165	83	80	26	26	NUM
eurjchem-2165	83	81	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	83	82	ν3	ν3	NOUN
eurjchem-2165	83	83	a	a	PRON
eurjchem-2165	84	1	’	'	PUNCT
eurjchem-2165	84	2	386	386	NUM
eurjchem-2165	84	3	7.84	7.84	NUM
eurjchem-2165	84	4	0.96	0.96	NUM
eurjchem-2165	84	5	12	12	NUM
eurjchem-2165	84	6	𝜐𝜐𝐶𝐶𝑁𝑁	𝜐𝜐𝐶𝐶𝑁𝑁	NOUN
eurjchem-2165	84	7	+	+	CCONJ
eurjchem-2165	84	8	47	47	NUM
eurjchem-2165	84	9	𝛿𝛿𝐶𝐶𝑁𝑁𝑁𝑁	𝛿𝛿𝐶𝐶𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	84	10	ν2	ν2	ADP
eurjchem-2165	84	11	a	a	DET
eurjchem-2165	84	12	’’	’'	PUNCT
eurjchem-2165	84	13	269	269	NUM
eurjchem-2165	84	14	44.52	44.52	NUM
eurjchem-2165	84	15	0.95	0.95	NUM
eurjchem-2165	84	16	40	40	NUM
eurjchem-2165	84	17	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	84	18	+	+	CCONJ
eurjchem-2165	84	19	18	18	NUM
eurjchem-2165	84	20	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	84	21	ν1	ν1	NOUN
eurjchem-2165	84	22	a	a	DET
eurjchem-2165	84	23	’’	’'	PUNCT
eurjchem-2165	84	24	206	206	NUM
eurjchem-2165	84	25	0.05	0.05	NUM
eurjchem-2165	84	26	0.26	0.26	NUM
eurjchem-2165	84	27	20	20	NUM
eurjchem-2165	84	28	𝜐𝜐𝑁𝑁𝑁𝑁	𝜐𝜐𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	84	29	+	+	CCONJ
eurjchem-2165	84	30	24	24	NUM
eurjchem-2165	84	31	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	𝛤𝛤𝐶𝐶𝑁𝑁𝑁𝑁𝑁𝑁	NOUN
eurjchem-2165	84	32	+	+	CCONJ
eurjchem-2165	84	33	11	11	NUM
eurjchem-2165	84	34	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	𝛤𝛤𝑁𝑁𝐶𝐶𝑁𝑁𝑁𝑁	PROPN
eurjchem-2165	84	35	a	a	DET
eurjchem-2165	84	36	scaled	scale	VERB
eurjchem-2165	84	37	wavenumbers	wavenumber	NOUN
eurjchem-2165	84	38	calculated	calculate	VERB
eurjchem-2165	84	39	at	at	ADP
eurjchem-2165	84	40	b3lyp/6	b3lyp/6	PROPN
eurjchem-2165	84	41	-	-	PUNCT
eurjchem-2165	84	42	311g++(d	311g++(d	NUM
eurjchem-2165	84	43	,	,	PUNCT
eurjchem-2165	84	44	p	p	NOUN
eurjchem-2165	84	45	)	)	PUNCT
eurjchem-2165	84	46	using	use	VERB
eurjchem-2165	84	47	scaling	scale	VERB
eurjchem-2165	84	48	factors	factor	NOUN
eurjchem-2165	84	49	0.9978	0.9978	NUM
eurjchem-2165	84	50	.	.	PUNCT
eurjchem-2165	85	1	b	b	PROPN
eurjchem-2165	85	2	relative	relative	ADJ
eurjchem-2165	85	3	absorption	absorption	NOUN
eurjchem-2165	85	4	intensities	intensity	NOUN
eurjchem-2165	85	5	and	and	CCONJ
eurjchem-2165	85	6	relative	relative	ADJ
eurjchem-2165	85	7	raman	raman	NOUN
eurjchem-2165	85	8	intensities	intensity	NOUN
eurjchem-2165	85	9	normalized	normalize	VERB
eurjchem-2165	85	10	with	with	ADP
eurjchem-2165	85	11	highest	high	ADJ
eurjchem-2165	85	12	peak	peak	NOUN
eurjchem-2165	85	13	absorption	absorption	NOUN
eurjchem-2165	85	14	equal	equal	ADJ
eurjchem-2165	85	15	to	to	ADP
eurjchem-2165	85	16	100	100	NUM
eurjchem-2165	85	17	.	.	PUNCT
eurjchem-2165	86	1	c	c	PROPN
eurjchem-2165	86	2	total	total	ADJ
eurjchem-2165	86	3	energy	energy	NOUN
eurjchem-2165	86	4	distribution	distribution	NOUN
eurjchem-2165	86	5	calculated	calculate	VERB
eurjchem-2165	86	6	b3lyp/6	b3lyp/6	PROPN
eurjchem-2165	86	7	-	-	PUNCT
eurjchem-2165	86	8	311g++(d	311g++(d	NUM
eurjchem-2165	86	9	,	,	PUNCT
eurjchem-2165	86	10	p	p	NOUN
eurjchem-2165	86	11	)	)	PUNCT
eurjchem-2165	86	12	level	level	NOUN
eurjchem-2165	86	13	,	,	PUNCT
eurjchem-2165	86	14	ted	te	VERB
eurjchem-2165	86	15	less	less	ADJ
eurjchem-2165	86	16	than	than	ADP
eurjchem-2165	86	17	10	10	NUM
eurjchem-2165	86	18	%	%	NOUN
eurjchem-2165	86	19	are	be	AUX
eurjchem-2165	86	20	not	not	PART
eurjchem-2165	86	21	shown	show	VERB
eurjchem-2165	86	22	.	.	PUNCT
eurjchem-2165	87	1	d	d	X
eurjchem-2165	87	2	ν	ν	X
eurjchem-2165	87	3	-	-	PUNCT
eurjchem-2165	87	4	stretching	stretch	VERB
eurjchem-2165	87	5	,	,	PUNCT
eurjchem-2165	87	6	δ	δ	PROPN
eurjchem-2165	87	7	-	-	PUNCT
eurjchem-2165	87	8	in	in	ADP
eurjchem-2165	87	9	-	-	PUNCT
eurjchem-2165	87	10	plan	plan	NOUN
eurjchem-2165	87	11	bending	bending	NOUN
eurjchem-2165	87	12	,	,	PUNCT
eurjchem-2165	87	13	г	г	NOUN
eurjchem-2165	87	14	-	-	PUNCT
eurjchem-2165	87	15	torsion	torsion	NOUN
eurjchem-2165	87	16	,	,	PUNCT
eurjchem-2165	87	17	s	s	NOUN
eurjchem-2165	87	18	-	-	PUNCT
eurjchem-2165	87	19	strong	strong	ADJ
eurjchem-2165	87	20	,	,	PUNCT
eurjchem-2165	87	21	m	m	NOUN
eurjchem-2165	87	22	-	-	ADJ
eurjchem-2165	87	23	medium	medium	ADJ
eurjchem-2165	87	24	,	,	PUNCT
eurjchem-2165	87	25	w	w	NOUN
eurjchem-2165	87	26	-	-	PUNCT
eurjchem-2165	87	27	weak	weak	ADJ
eurjchem-2165	87	28	,	,	PUNCT
eurjchem-2165	87	29	v	v	NOUN
eurjchem-2165	87	30	-	-	PUNCT
eurjchem-2165	87	31	very	very	ADV
eurjchem-2165	87	32	.	.	PUNCT
eurjchem-2165	88	1	similarly	similarly	ADV
eurjchem-2165	88	2	,	,	PUNCT
eurjchem-2165	88	3	the	the	DET
eurjchem-2165	88	4	bond	bond	NOUN
eurjchem-2165	88	5	angle	angle	NOUN
eurjchem-2165	88	6	computed	compute	VERB
eurjchem-2165	88	7	for	for	ADP
eurjchem-2165	88	8	h	h	NOUN
eurjchem-2165	88	9	-	-	PUNCT
eurjchem-2165	88	10	n	n	CCONJ
eurjchem-2165	88	11	-	-	PUNCT
eurjchem-2165	88	12	h	h	NOUN
eurjchem-2165	88	13	in	in	ADP
eurjchem-2165	88	14	the	the	DET
eurjchem-2165	88	15	present	present	ADJ
eurjchem-2165	88	16	investigation	investigation	NOUN
eurjchem-2165	88	17	is	be	AUX
eurjchem-2165	88	18	109.7	109.7	NUM
eurjchem-2165	88	19	°	°	NOUN
eurjchem-2165	88	20	,	,	PUNCT
eurjchem-2165	88	21	which	which	PRON
eurjchem-2165	88	22	is	be	AUX
eurjchem-2165	88	23	comparable	comparable	ADJ
eurjchem-2165	88	24	with	with	ADP
eurjchem-2165	88	25	the	the	DET
eurjchem-2165	88	26	corresponding	corresponding	ADJ
eurjchem-2165	88	27	experimental	experimental	ADJ
eurjchem-2165	88	28	value	value	NOUN
eurjchem-2165	88	29	of	of	ADP
eurjchem-2165	88	30	108.0	108.0	NUM
eurjchem-2165	88	31	°	°	NOUN
eurjchem-2165	88	32	for	for	ADP
eurjchem-2165	88	33	the	the	DET
eurjchem-2165	88	34	related	relate	VERB
eurjchem-2165	88	35	molecule	molecule	NOUN
eurjchem-2165	88	36	given	give	VERB
eurjchem-2165	88	37	by	by	ADP
eurjchem-2165	88	38	said	say	VERB
eurjchem-2165	88	39	et	et	PROPN
eurjchem-2165	88	40	al	al	PROPN
eurjchem-2165	88	41	.	.	PUNCT
eurjchem-2165	89	1	[	[	X
eurjchem-2165	89	2	28	28	NUM
eurjchem-2165	89	3	]	]	PUNCT
eurjchem-2165	89	4	.	.	PUNCT
eurjchem-2165	90	1	when	when	SCONJ
eurjchem-2165	90	2	said	say	VERB
eurjchem-2165	90	3	et	et	PROPN
eurjchem-2165	90	4	al	al	PROPN
eurjchem-2165	90	5	.	.	PROPN
eurjchem-2165	90	6	measured	measure	VERB
eurjchem-2165	90	7	the	the	DET
eurjchem-2165	90	8	x	x	ADJ
eurjchem-2165	90	9	-	-	NOUN
eurjchem-2165	90	10	ray	ray	NOUN
eurjchem-2165	90	11	data	datum	NOUN
eurjchem-2165	90	12	of	of	ADP
eurjchem-2165	90	13	their	their	PRON
eurjchem-2165	90	14	prepared	prepared	ADJ
eurjchem-2165	90	15	title	title	NOUN
eurjchem-2165	90	16	molecule	molecule	NOUN
eurjchem-2165	90	17	,	,	PUNCT
eurjchem-2165	90	18	the	the	DET
eurjchem-2165	90	19	maximum	maximum	ADJ
eurjchem-2165	90	20	bond	bond	NOUN
eurjchem-2165	90	21	length	length	NOUN
eurjchem-2165	90	22	deviation	deviation	NOUN
eurjchem-2165	90	23	was	be	AUX
eurjchem-2165	90	24	0.023	0.023	NUM
eurjchem-2165	90	25	å	å	PROPN
eurjchem-2165	90	26	,	,	PUNCT
eurjchem-2165	90	27	which	which	PRON
eurjchem-2165	90	28	corresponded	correspond	VERB
eurjchem-2165	90	29	to	to	ADP
eurjchem-2165	90	30	the	the	DET
eurjchem-2165	90	31	calculated	calculate	VERB
eurjchem-2165	90	32	findings	finding	NOUN
eurjchem-2165	90	33	in	in	ADP
eurjchem-2165	90	34	this	this	DET
eurjchem-2165	90	35	paper	paper	NOUN
eurjchem-2165	90	36	.	.	PUNCT
eurjchem-2165	91	1	the	the	DET
eurjchem-2165	91	2	experimental	experimental	ADJ
eurjchem-2165	91	3	values	value	NOUN
eurjchem-2165	91	4	are	be	AUX
eurjchem-2165	91	5	slightly	slightly	ADV
eurjchem-2165	91	6	higher	high	ADJ
eurjchem-2165	91	7	than	than	ADP
eurjchem-2165	91	8	the	the	DET
eurjchem-2165	91	9	optimized	optimize	VERB
eurjchem-2165	91	10	values	value	NOUN
eurjchem-2165	91	11	,	,	PUNCT
eurjchem-2165	91	12	as	as	SCONJ
eurjchem-2165	91	13	seen	see	VERB
eurjchem-2165	91	14	in	in	ADP
eurjchem-2165	91	15	the	the	DET
eurjchem-2165	91	16	data	datum	NOUN
eurjchem-2165	91	17	in	in	ADP
eurjchem-2165	91	18	the	the	DET
eurjchem-2165	91	19	table	table	NOUN
eurjchem-2165	91	20	.	.	PUNCT
eurjchem-2165	92	1	a	a	DET
eurjchem-2165	92	2	possible	possible	ADJ
eurjchem-2165	92	3	explanation	explanation	NOUN
eurjchem-2165	92	4	for	for	ADP
eurjchem-2165	92	5	this	this	PRON
eurjchem-2165	92	6	is	be	AUX
eurjchem-2165	92	7	that	that	SCONJ
eurjchem-2165	92	8	the	the	DET
eurjchem-2165	92	9	experimental	experimental	ADJ
eurjchem-2165	92	10	results	result	NOUN
eurjchem-2165	92	11	are	be	AUX
eurjchem-2165	92	12	for	for	ADP
eurjchem-2165	92	13	molecules	molecule	NOUN
eurjchem-2165	92	14	in	in	ADP
eurjchem-2165	92	15	a	a	DET
eurjchem-2165	92	16	solid	solid	ADJ
eurjchem-2165	92	17	state	state	NOUN
eurjchem-2165	92	18	with	with	ADP
eurjchem-2165	92	19	intermolecular	intermolecular	ADJ
eurjchem-2165	92	20	interactions	interaction	NOUN
eurjchem-2165	92	21	and	and	CCONJ
eurjchem-2165	92	22	crystal	crystal	NOUN
eurjchem-2165	92	23	packing	packing	NOUN
eurjchem-2165	92	24	effects	effect	NOUN
eurjchem-2165	92	25	,	,	PUNCT
eurjchem-2165	92	26	while	while	SCONJ
eurjchem-2165	92	27	the	the	DET
eurjchem-2165	92	28	theoretical	theoretical	ADJ
eurjchem-2165	92	29	measurements	measurement	NOUN
eurjchem-2165	92	30	are	be	AUX
eurjchem-2165	92	31	for	for	ADP
eurjchem-2165	92	32	isolated	isolated	ADJ
eurjchem-2165	92	33	molecules	molecule	NOUN
eurjchem-2165	92	34	in	in	ADP
eurjchem-2165	92	35	a	a	DET
eurjchem-2165	92	36	gas	gas	NOUN
eurjchem-2165	92	37	state	state	NOUN
eurjchem-2165	92	38	.	.	PUNCT
eurjchem-2165	93	1	3.2	3.2	NUM
eurjchem-2165	93	2	.	.	PUNCT
eurjchem-2165	94	1	assignment	assignment	NOUN
eurjchem-2165	94	2	of	of	ADP
eurjchem-2165	94	3	vibrational	vibrational	ADJ
eurjchem-2165	94	4	spectra	spectra	ADJ
eurjchem-2165	94	5	experimental	experimental	PROPN
eurjchem-2165	94	6	infrared	infrared	PROPN
eurjchem-2165	94	7	bands	band	NOUN
eurjchem-2165	94	8	,	,	PUNCT
eurjchem-2165	94	9	computed	compute	VERB
eurjchem-2165	94	10	frequencies	frequency	NOUN
eurjchem-2165	94	11	,	,	PUNCT
eurjchem-2165	94	12	intensities	intensity	NOUN
eurjchem-2165	94	13	,	,	PUNCT
eurjchem-2165	94	14	and	and	CCONJ
eurjchem-2165	94	15	detailed	detailed	ADJ
eurjchem-2165	94	16	assignments	assignment	NOUN
eurjchem-2165	94	17	for	for	ADP
eurjchem-2165	94	18	the	the	DET
eurjchem-2165	94	19	title	title	NOUN
eurjchem-2165	94	20	molecule	molecule	NOUN
eurjchem-2165	94	21	are	be	AUX
eurjchem-2165	94	22	given	give	VERB
eurjchem-2165	94	23	in	in	ADP
eurjchem-2165	94	24	table	table	NOUN
eurjchem-2165	94	25	2	2	NUM
eurjchem-2165	94	26	.	.	PUNCT
eurjchem-2165	95	1	moreover	moreover	ADV
eurjchem-2165	95	2	,	,	PUNCT
eurjchem-2165	95	3	a	a	DET
eurjchem-2165	95	4	comparison	comparison	NOUN
eurjchem-2165	95	5	between	between	ADP
eurjchem-2165	95	6	the	the	DET
eurjchem-2165	95	7	experimental	experimental	ADJ
eurjchem-2165	95	8	and	and	CCONJ
eurjchem-2165	95	9	theoretical	theoretical	ADJ
eurjchem-2165	95	10	ft	ft	PROPN
eurjchem-2165	95	11	-	-	PUNCT
eurjchem-2165	95	12	ir	ir	PROPN
eurjchem-2165	95	13	spectra	spectra	NOUN
eurjchem-2165	95	14	was	be	AUX
eurjchem-2165	95	15	shown	show	VERB
eurjchem-2165	95	16	in	in	ADP
eurjchem-2165	95	17	figure	figure	NOUN
eurjchem-2165	95	18	2	2	NUM
eurjchem-2165	95	19	.	.	PUNCT
eurjchem-2165	96	1	since	since	SCONJ
eurjchem-2165	96	2	nonharmonic	nonharmonic	ADJ
eurjchem-2165	96	3	effects	effect	NOUN
eurjchem-2165	96	4	are	be	AUX
eurjchem-2165	96	5	ignored	ignore	VERB
eurjchem-2165	96	6	in	in	ADP
eurjchem-2165	96	7	the	the	DET
eurjchem-2165	96	8	theoretical	theoretical	ADJ
eurjchem-2165	96	9	process	process	NOUN
eurjchem-2165	96	10	,	,	PUNCT
eurjchem-2165	96	11	the	the	DET
eurjchem-2165	96	12	measured	measured	ADJ
eurjchem-2165	96	13	quantum	quantum	ADJ
eurjchem-2165	96	14	chemical	chemical	NOUN
eurjchem-2165	96	15	harmonic	harmonic	ADJ
eurjchem-2165	96	16	vibrational	vibrational	ADJ
eurjchem-2165	96	17	frequencies	frequency	NOUN
eurjchem-2165	96	18	are	be	AUX
eurjchem-2165	96	19	usually	usually	ADV
eurjchem-2165	96	20	greater	great	ADJ
eurjchem-2165	96	21	than	than	ADP
eurjchem-2165	96	22	the	the	DET
eurjchem-2165	96	23	fundamentals	fundamental	NOUN
eurjchem-2165	96	24	found	find	VERB
eurjchem-2165	96	25	experimentally	experimentally	ADV
eurjchem-2165	96	26	[	[	X
eurjchem-2165	96	27	29	29	NUM
eurjchem-2165	96	28	-	-	SYM
eurjchem-2165	96	29	31	31	NUM
eurjchem-2165	96	30	]	]	PUNCT
eurjchem-2165	96	31	.	.	PUNCT
eurjchem-2165	97	1	in	in	ADP
eurjchem-2165	97	2	the	the	DET
eurjchem-2165	97	3	current	current	ADJ
eurjchem-2165	97	4	study	study	NOUN
eurjchem-2165	97	5	,	,	PUNCT
eurjchem-2165	97	6	a	a	DET
eurjchem-2165	97	7	scale	scale	NOUN
eurjchem-2165	97	8	factor	factor	NOUN
eurjchem-2165	97	9	of	of	ADP
eurjchem-2165	97	10	0.9978	0.9978	NUM
eurjchem-2165	97	11	[	[	PUNCT
eurjchem-2165	97	12	32	32	NUM
eurjchem-2165	97	13	]	]	PUNCT
eurjchem-2165	97	14	was	be	AUX
eurjchem-2165	97	15	used	use	VERB
eurjchem-2165	97	16	to	to	PART
eurjchem-2165	97	17	compare	compare	VERB
eurjchem-2165	97	18	the	the	DET
eurjchem-2165	97	19	experimental	experimental	ADJ
eurjchem-2165	97	20	vibrational	vibrational	NOUN
eurjchem-2165	97	21	modes	mode	NOUN
eurjchem-2165	97	22	with	with	ADP
eurjchem-2165	97	23	the	the	DET
eurjchem-2165	97	24	theoretical	theoretical	ADJ
eurjchem-2165	97	25	frequencies	frequency	NOUN
eurjchem-2165	97	26	for	for	ADP
eurjchem-2165	97	27	the	the	DET
eurjchem-2165	97	28	4	4	NUM
eurjchem-2165	97	29	-	-	PUNCT
eurjchem-2165	97	30	aht	aht	NOUN
eurjchem-2165	97	31	molecule	molecule	NOUN
eurjchem-2165	97	32	.	.	PUNCT
eurjchem-2165	98	1	the	the	DET
eurjchem-2165	98	2	presence	presence	NOUN
eurjchem-2165	98	3	of	of	ADP
eurjchem-2165	98	4	the	the	DET
eurjchem-2165	98	5	h	h	NOUN
eurjchem-2165	98	6	,	,	PUNCT
eurjchem-2165	98	7	n	n	CCONJ
eurjchem-2165	98	8	,	,	PUNCT
eurjchem-2165	98	9	and	and	CCONJ
eurjchem-2165	98	10	c	c	NOUN
eurjchem-2165	98	11	atoms	atom	NOUN
eurjchem-2165	98	12	in	in	ADP
eurjchem-2165	98	13	the	the	DET
eurjchem-2165	98	14	4	4	NUM
eurjchem-2165	98	15	-	-	PUNCT
eurjchem-2165	98	16	aht	aht	NOUN
eurjchem-2165	98	17	molecule	molecule	NOUN
eurjchem-2165	98	18	is	be	AUX
eurjchem-2165	98	19	obvious	obvious	ADJ
eurjchem-2165	98	20	based	base	VERB
eurjchem-2165	98	21	on	on	ADP
eurjchem-2165	98	22	the	the	DET
eurjchem-2165	98	23	optimized	optimize	VERB
eurjchem-2165	98	24	configuration	configuration	NOUN
eurjchem-2165	98	25	and	and	CCONJ
eurjchem-2165	98	26	geometric	geometric	ADJ
eurjchem-2165	98	27	parameters	parameter	NOUN
eurjchem-2165	98	28	of	of	ADP
eurjchem-2165	98	29	the	the	DET
eurjchem-2165	98	30	molecule	molecule	NOUN
eurjchem-2165	98	31	.	.	PUNCT
eurjchem-2165	99	1	therefore	therefore	ADV
eurjchem-2165	99	2	,	,	PUNCT
eurjchem-2165	99	3	the	the	DET
eurjchem-2165	99	4	vibration	vibration	NOUN
eurjchem-2165	99	5	modes	mode	NOUN
eurjchem-2165	99	6	that	that	PRON
eurjchem-2165	99	7	characterize	characterize	VERB
eurjchem-2165	99	8	c	c	NOUN
eurjchem-2165	99	9	-	-	PUNCT
eurjchem-2165	99	10	h	h	NOUN
eurjchem-2165	99	11	,	,	PUNCT
eurjchem-2165	99	12	n	n	CCONJ
eurjchem-2165	99	13	-	-	PUNCT
eurjchem-2165	99	14	h	h	NOUN
eurjchem-2165	99	15	,	,	PUNCT
eurjchem-2165	99	16	c	c	NOUN
eurjchem-2165	99	17	-	-	PUNCT
eurjchem-2165	99	18	n	n	NOUN
eurjchem-2165	99	19	and	and	CCONJ
eurjchem-2165	99	20	n	n	CCONJ
eurjchem-2165	99	21	-	-	PUNCT
eurjchem-2165	99	22	n	n	NOUN
eurjchem-2165	99	23	bonds	bond	NOUN
eurjchem-2165	99	24	must	must	AUX
eurjchem-2165	99	25	appear	appear	VERB
eurjchem-2165	99	26	in	in	ADP
eurjchem-2165	99	27	the	the	DET
eurjchem-2165	99	28	ft	ft	PROPN
eurjchem-2165	99	29	-	-	PUNCT
eurjchem-2165	99	30	ir	ir	NOUN
eurjchem-2165	99	31	spectrum	spectrum	NOUN
eurjchem-2165	99	32	of	of	ADP
eurjchem-2165	99	33	the	the	DET
eurjchem-2165	99	34	4	4	NUM
eurjchem-2165	99	35	-	-	PUNCT
eurjchem-2165	99	36	aht	aht	NOUN
eurjchem-2165	99	37	.	.	PUNCT
eurjchem-2165	100	1	the	the	DET
eurjchem-2165	100	2	ir	ir	PROPN
eurjchem-2165	100	3	band	band	NOUN
eurjchem-2165	100	4	at	at	ADP
eurjchem-2165	100	5	3319	3319	NUM
eurjchem-2165	100	6	cm-1	cm-1	NOUN
eurjchem-2165	100	7	corresponds	correspond	NOUN
eurjchem-2165	100	8	to	to	ADP
eurjchem-2165	100	9	the	the	DET
eurjchem-2165	100	10	ʋnh2	ʋnh2	NOUN
eurjchem-2165	100	11	as	as	ADP
eurjchem-2165	100	12	vibration	vibration	NOUN
eurjchem-2165	100	13	of	of	ADP
eurjchem-2165	100	14	the	the	DET
eurjchem-2165	100	15	hydrogen	hydrogen	NOUN
eurjchem-2165	100	16	-	-	PUNCT
eurjchem-2165	100	17	bonded	bond	VERB
eurjchem-2165	100	18	.	.	PUNCT
eurjchem-2165	101	1	the	the	DET
eurjchem-2165	101	2	corresponding	corresponding	ADJ
eurjchem-2165	101	3	ʋnh2	ʋnh2	PROPN
eurjchem-2165	101	4	s	s	PART
eurjchem-2165	101	5	is	be	AUX
eurjchem-2165	101	6	observed	observe	VERB
eurjchem-2165	101	7	as	as	ADP
eurjchem-2165	101	8	a	a	DET
eurjchem-2165	101	9	split	split	ADJ
eurjchem-2165	101	10	ir	ir	NOUN
eurjchem-2165	101	11	band	band	NOUN
eurjchem-2165	101	12	at	at	ADP
eurjchem-2165	101	13	3277	3277	NUM
eurjchem-2165	101	14	and	and	CCONJ
eurjchem-2165	101	15	3180	3180	NUM
eurjchem-2165	101	16	cm-1	cm-1	NOUN
eurjchem-2165	101	17	.	.	PUNCT
eurjchem-2165	102	1	this	this	DET
eurjchem-2165	102	2	phenomenon	phenomenon	NOUN
eurjchem-2165	102	3	is	be	AUX
eurjchem-2165	102	4	common	common	ADJ
eurjchem-2165	102	5	in	in	ADP
eurjchem-2165	102	6	systems	system	NOUN
eurjchem-2165	102	7	with	with	ADP
eurjchem-2165	102	8	asymmetric	asymmetric	ADJ
eurjchem-2165	102	9	hydrogen	hydrogen	NOUN
eurjchem-2165	102	10	bonding	bonding	NOUN
eurjchem-2165	102	11	involving	involve	VERB
eurjchem-2165	102	12	the	the	DET
eurjchem-2165	102	13	primary	primary	ADJ
eurjchem-2165	102	14	amino	amino	NOUN
eurjchem-2165	102	15	group	group	NOUN
eurjchem-2165	102	16	,	,	PUNCT
eurjchem-2165	102	17	and	and	CCONJ
eurjchem-2165	102	18	it	it	PRON
eurjchem-2165	102	19	is	be	AUX
eurjchem-2165	102	20	caused	cause	VERB
eurjchem-2165	102	21	by	by	ADP
eurjchem-2165	102	22	the	the	DET
eurjchem-2165	102	23	fermi	fermi	NOUN
eurjchem-2165	102	24	resonance	resonance	NOUN
eurjchem-2165	102	25	splitting	splitting	NOUN
eurjchem-2165	102	26	of	of	ADP
eurjchem-2165	102	27	the	the	DET
eurjchem-2165	102	28	corresponding	corresponding	ADJ
eurjchem-2165	102	29	band	band	NOUN
eurjchem-2165	102	30	for	for	ADP
eurjchem-2165	102	31	ʋnh2	ʋnh2	NOUN
eurjchem-2165	102	32	s	s	PART
eurjchem-2165	102	33	[	[	X
eurjchem-2165	102	34	15	15	NUM
eurjchem-2165	102	35	]	]	PUNCT
eurjchem-2165	102	36	.	.	PUNCT
eurjchem-2165	103	1	the	the	DET
eurjchem-2165	103	2	corresponding	correspond	VERB
eurjchem-2165	103	3	values	value	NOUN
eurjchem-2165	103	4	for	for	ADP
eurjchem-2165	103	5	and	and	CCONJ
eurjchem-2165	103	6	should	should	AUX
eurjchem-2165	103	7	be	be	AUX
eurjchem-2165	103	8	3570	3570	NUM
eurjchem-2165	103	9	and	and	CCONJ
eurjchem-2165	103	10	3482	3482	NUM
eurjchem-2165	103	11	cm-1	cm-1	NOUN
eurjchem-2165	103	12	,	,	PUNCT
eurjchem-2165	103	13	respectively	respectively	ADV
eurjchem-2165	103	14	.	.	PUNCT
eurjchem-2165	104	1	the	the	DET
eurjchem-2165	104	2	obtained	obtain	VERB
eurjchem-2165	104	3	low	low	ADJ
eurjchem-2165	104	4	-	-	PUNCT
eurjchem-2165	104	5	frequency	frequency	NOUN
eurjchem-2165	104	6	change	change	NOUN
eurjchem-2165	104	7	of	of	ADP
eurjchem-2165	104	8	the	the	DET
eurjchem-2165	104	9	stretching	stretch	VERB
eurjchem-2165	104	10	vibrations	vibration	NOUN
eurjchem-2165	104	11	of	of	ADP
eurjchem-2165	104	12	the	the	DET
eurjchem-2165	104	13	nh2	nh2	PROPN
eurjchem-2165	104	14	group	group	NOUN
eurjchem-2165	104	15	in	in	ADP
eurjchem-2165	104	16	the	the	DET
eurjchem-2165	104	17	experimental	experimental	PROPN
eurjchem-2165	104	18	ir	ir	PROPN
eurjchem-2165	104	19	spectrum	spectrum	NOUN
eurjchem-2165	104	20	is	be	AUX
eurjchem-2165	104	21	explained	explain	VERB
eurjchem-2165	104	22	by	by	ADP
eurjchem-2165	104	23	the	the	DET
eurjchem-2165	104	24	nh2	nh2	PROPN
eurjchem-2165	104	25	group	group	NOUN
eurjchem-2165	104	26	’s	’s	PART
eurjchem-2165	104	27	involvement	involvement	NOUN
eurjchem-2165	104	28	in	in	ADP
eurjchem-2165	104	29	intermolecular	intermolecular	ADJ
eurjchem-2165	104	30	nh···n	nh···n	PROPN
eurjchem-2165	104	31	,	,	PUNCT
eurjchem-2165	104	32	which	which	PRON
eurjchem-2165	104	33	is	be	AUX
eurjchem-2165	104	34	common	common	ADJ
eurjchem-2165	104	35	for	for	ADP
eurjchem-2165	104	36	other	other	ADJ
eurjchem-2165	104	37	nh2	nh2	NOUN
eurjchem-2165	104	38	-	-	PUNCT
eurjchem-2165	104	39	substituted	substitute	VERB
eurjchem-2165	104	40	heterocycles	heterocycle	NOUN
eurjchem-2165	104	41	[	[	X
eurjchem-2165	104	42	33,35,36	33,35,36	NUM
eurjchem-2165	104	43	]	]	PUNCT
eurjchem-2165	104	44	.	.	PUNCT
eurjchem-2165	105	1	the	the	DET
eurjchem-2165	105	2	relatively	relatively	ADV
eurjchem-2165	105	3	intense	intense	ADJ
eurjchem-2165	105	4	ir	ir	NOUN
eurjchem-2165	105	5	band	band	NOUN
eurjchem-2165	105	6	in	in	ADP
eurjchem-2165	105	7	molecules	molecule	NOUN
eurjchem-2165	105	8	at	at	ADP
eurjchem-2165	105	9	1686	1686	NUM
eurjchem-2165	105	10	cm-1	cm-1	NOUN
eurjchem-2165	105	11	(	(	PUNCT
eurjchem-2165	105	12	medium	medium	NOUN
eurjchem-2165	105	13	)	)	PUNCT
eurjchem-2165	105	14	belongs	belong	VERB
eurjchem-2165	105	15	to	to	ADP
eurjchem-2165	105	16	ʋnh2	ʋnh2	PROPN
eurjchem-2165	105	17	(	(	PUNCT
eurjchem-2165	105	18	bending	bending	NOUN
eurjchem-2165	105	19	)	)	PUNCT
eurjchem-2165	105	20	,	,	PUNCT
eurjchem-2165	105	21	while	while	SCONJ
eurjchem-2165	105	22	the	the	DET
eurjchem-2165	105	23	observed	observed	ADJ
eurjchem-2165	105	24	maximum	maximum	NOUN
eurjchem-2165	105	25	at	at	ADP
eurjchem-2165	105	26	1600	1600	NUM
eurjchem-2165	105	27	-	-	SYM
eurjchem-2165	105	28	1500	1500	NUM
eurjchem-2165	105	29	cm-1	cm-1	NOUN
eurjchem-2165	105	30	to	to	ADP
eurjchem-2165	105	31	the	the	PRON
eurjchem-2165	105	32	in	in	ADP
eurjchem-2165	105	33	-	-	PUNCT
eurjchem-2165	105	34	plane	plane	NOUN
eurjchem-2165	105	35	(	(	PUNCT
eurjchem-2165	105	36	i.p	i.p	PROPN
eurjchem-2165	105	37	.	.	PROPN
eurjchem-2165	105	38	)	)	PUNCT
eurjchem-2165	106	1	vibrations	vibration	NOUN
eurjchem-2165	106	2	of	of	ADP
eurjchem-2165	106	3	the	the	DET
eurjchem-2165	106	4	aromatic	aromatic	ADJ
eurjchem-2165	106	5	skeleton	skeleton	NOUN
eurjchem-2165	106	6	[	[	X
eurjchem-2165	106	7	33	33	NUM
eurjchem-2165	106	8	-	-	SYM
eurjchem-2165	106	9	36	36	NUM
eurjchem-2165	106	10	]	]	PUNCT
eurjchem-2165	106	11	.	.	PUNCT
eurjchem-2165	107	1	the	the	DET
eurjchem-2165	107	2	experimental	experimental	ADJ
eurjchem-2165	107	3	vibration	vibration	NOUN
eurjchem-2165	107	4	evidence	evidence	NOUN
eurjchem-2165	107	5	was	be	AUX
eurjchem-2165	107	6	found	find	VERB
eurjchem-2165	107	7	to	to	PART
eurjchem-2165	107	8	be	be	AUX
eurjchem-2165	107	9	in	in	ADP
eurjchem-2165	107	10	strong	strong	ADJ
eurjchem-2165	107	11	harmony	harmony	NOUN
eurjchem-2165	107	12	with	with	ADP
eurjchem-2165	107	13	the	the	DET
eurjchem-2165	107	14	theoretical	theoretical	ADJ
eurjchem-2165	107	15	vibration	vibration	NOUN
eurjchem-2165	107	16	.	.	PUNCT
eurjchem-2165	108	1	the	the	DET
eurjchem-2165	108	2	presence	presence	NOUN
eurjchem-2165	108	3	of	of	ADP
eurjchem-2165	108	4	purely	purely	ADV
eurjchem-2165	108	5	c	c	NOUN
eurjchem-2165	108	6	-	-	PUNCT
eurjchem-2165	108	7	h	h	NOUN
eurjchem-2165	108	8	vibrations	vibration	NOUN
eurjchem-2165	108	9	in	in	ADP
eurjchem-2165	108	10	the	the	DET
eurjchem-2165	108	11	experimental	experimental	ADJ
eurjchem-2165	108	12	ft	ft	PROPN
eurjchem-2165	108	13	-	-	PUNCT
eurjchem-2165	108	14	ir	ir	NOUN
eurjchem-2165	108	15	spectrum	spectrum	NOUN
eurjchem-2165	108	16	of	of	ADP
eurjchem-2165	108	17	the	the	DET
eurjchem-2165	108	18	title	title	NOUN
eurjchem-2165	108	19	molecule	molecule	NOUN
eurjchem-2165	108	20	was	be	AUX
eurjchem-2165	108	21	shown	show	VERB
eurjchem-2165	108	22	by	by	ADP
eurjchem-2165	108	23	strong	strong	ADJ
eurjchem-2165	108	24	infrared	infrared	ADJ
eurjchem-2165	108	25	bands	band	NOUN
eurjchem-2165	108	26	in	in	ADP
eurjchem-2165	108	27	the	the	DET
eurjchem-2165	108	28	3227	3227	NUM
eurjchem-2165	108	29	cm-1	cm-1	X
eurjchem-2165	108	30	(	(	PUNCT
eurjchem-2165	108	31	calculated	calculate	VERB
eurjchem-2165	108	32	at	at	ADP
eurjchem-2165	108	33	3260	3260	NUM
eurjchem-2165	108	34	cm-1	cm-1	NOUN
eurjchem-2165	108	35	,	,	PUNCT
eurjchem-2165	108	36	70	70	NUM
eurjchem-2165	108	37	%	%	NOUN
eurjchem-2165	108	38	ted	te	VERB
eurjchem-2165	108	39	)	)	PUNCT
eurjchem-2165	108	40	and	and	CCONJ
eurjchem-2165	108	41	3107	3107	NUM
eurjchem-2165	108	42	cm-1	cm-1	X
eurjchem-2165	108	43	(	(	PUNCT
eurjchem-2165	108	44	calculated	calculate	VERB
eurjchem-2165	108	45	at	at	ADP
eurjchem-2165	108	46	3242	3242	NUM
eurjchem-2165	108	47	cm-1	cm-1	NOUN
eurjchem-2165	108	48	,	,	PUNCT
eurjchem-2165	108	49	70	70	NUM
eurjchem-2165	108	50	%	%	NOUN
eurjchem-2165	108	51	ted	ted	PROPN
eurjchem-2165	108	52	)	)	PUNCT
eurjchem-2165	108	53	,	,	PUNCT
eurjchem-2165	108	54	respectively	respectively	ADV
eurjchem-2165	108	55	.	.	PUNCT
eurjchem-2165	109	1	torsion	torsion	NOUN
eurjchem-2165	109	2	cnnh	cnnh	NOUN
eurjchem-2165	109	3	vibrations	vibration	NOUN
eurjchem-2165	109	4	were	be	AUX
eurjchem-2165	109	5	calculated	calculate	VERB
eurjchem-2165	109	6	at	at	ADP
eurjchem-2165	109	7	1321	1321	NUM
eurjchem-2165	109	8	,	,	PUNCT
eurjchem-2165	109	9	939	939	NUM
eurjchem-2165	109	10	,	,	PUNCT
eurjchem-2165	109	11	882	882	NUM
eurjchem-2165	109	12	681	681	NUM
eurjchem-2165	109	13	,	,	PUNCT
eurjchem-2165	109	14	and	and	CCONJ
eurjchem-2165	109	15	613	613	NUM
eurjchem-2165	109	16	cm-1	cm-1	NOUN
eurjchem-2165	109	17	.	.	PUNCT
eurjchem-2165	110	1	these	these	DET
eurjchem-2165	110	2	infrared	infrared	ADJ
eurjchem-2165	110	3	bands	band	NOUN
eurjchem-2165	110	4	were	be	AUX
eurjchem-2165	110	5	found	find	VERB
eurjchem-2165	110	6	to	to	PART
eurjchem-2165	110	7	be	be	AUX
eurjchem-2165	110	8	at	at	ADP
eurjchem-2165	110	9	1316	1316	NUM
eurjchem-2165	110	10	weak	weak	ADJ
eurjchem-2165	110	11	(	(	PUNCT
eurjchem-2165	110	12	16	16	NUM
eurjchem-2165	110	13	%	%	NOUN
eurjchem-2165	110	14	ted	ted	PROPN
eurjchem-2165	110	15	)	)	PUNCT
eurjchem-2165	110	16	,	,	PUNCT
eurjchem-2165	110	17	945	945	NUM
eurjchem-2165	110	18	medium	medium	NOUN
eurjchem-2165	110	19	(	(	PUNCT
eurjchem-2165	110	20	12	12	NUM
eurjchem-2165	110	21	%	%	NOUN
eurjchem-2165	110	22	ted	ted	PROPN
eurjchem-2165	110	23	)	)	PUNCT
eurjchem-2165	110	24	,	,	PUNCT
eurjchem-2165	110	25	873	873	NUM
eurjchem-2165	110	26	strong	strong	ADJ
eurjchem-2165	110	27	(	(	PUNCT
eurjchem-2165	110	28	41	41	NUM
eurjchem-2165	110	29	%	%	NOUN
eurjchem-2165	110	30	ted	ted	PROPN
eurjchem-2165	110	31	)	)	PUNCT
eurjchem-2165	110	32	,	,	PUNCT
eurjchem-2165	110	33	677	677	NUM
eurjchem-2165	110	34	medium	medium	NOUN
eurjchem-2165	110	35	(	(	PUNCT
eurjchem-2165	110	36	20	20	NUM
eurjchem-2165	110	37	%	%	NOUN
eurjchem-2165	110	38	ted	ted	NOUN
eurjchem-2165	110	39	)	)	PUNCT
eurjchem-2165	110	40	,	,	PUNCT
eurjchem-2165	110	41	and	and	CCONJ
eurjchem-2165	110	42	615	615	NUM
eurjchem-2165	110	43	cm-1	cm-1	NOUN
eurjchem-2165	110	44	very	very	ADV
eurjchem-2165	110	45	strong	strong	ADJ
eurjchem-2165	110	46	(	(	PUNCT
eurjchem-2165	110	47	26	26	NUM
eurjchem-2165	110	48	%	%	NOUN
eurjchem-2165	110	49	ted	ted	PROPN
eurjchem-2165	110	50	)	)	PUNCT
eurjchem-2165	110	51	,	,	PUNCT
eurjchem-2165	110	52	respectively	respectively	ADV
eurjchem-2165	110	53	in	in	ADP
eurjchem-2165	110	54	the	the	DET
eurjchem-2165	110	55	4	4	NUM
eurjchem-2165	110	56	-	-	PUNCT
eurjchem-2165	110	57	aht	aht	VERB
eurjchem-2165	110	58	’s	’s	ADJ
eurjchem-2165	110	59	experimental	experimental	ADJ
eurjchem-2165	110	60	ft	ft	PROPN
eurjchem-2165	110	61	-	-	PUNCT
eurjchem-2165	110	62	ir	ir	NOUN
eurjchem-2165	110	63	spectrum	spectrum	NOUN
eurjchem-2165	110	64	.	.	PUNCT
eurjchem-2165	111	1	the	the	DET
eurjchem-2165	111	2	arrangement	arrangement	NOUN
eurjchem-2165	111	3	comprises	comprise	VERB
eurjchem-2165	111	4	a	a	DET
eurjchem-2165	111	5	heterocyclic	heterocyclic	ADJ
eurjchem-2165	111	6	five	five	NUM
eurjchem-2165	111	7	-	-	PUNCT
eurjchem-2165	111	8	membered	membere	VERB
eurjchem-2165	111	9	ring	ring	NOUN
eurjchem-2165	111	10	(	(	PUNCT
eurjchem-2165	111	11	1,2,4	1,2,4	NUM
eurjchem-2165	111	12	-	-	PUNCT
eurjchem-2165	111	13	triazole	triazole	NOUN
eurjchem-2165	111	14	)	)	PUNCT
eurjchem-2165	111	15	consisting	consist	VERB
eurjchem-2165	111	16	of	of	ADP
eurjchem-2165	111	17	two	two	NUM
eurjchem-2165	111	18	carbon	carbon	NOUN
eurjchem-2165	111	19	and	and	CCONJ
eurjchem-2165	111	20	three	three	NUM
eurjchem-2165	111	21	nitrogen	nitrogen	NOUN
eurjchem-2165	111	22	atoms	atom	NOUN
eurjchem-2165	111	23	[	[	X
eurjchem-2165	111	24	37	37	NUM
eurjchem-2165	111	25	]	]	PUNCT
eurjchem-2165	111	26	,	,	PUNCT
eurjchem-2165	111	27	as	as	SCONJ
eurjchem-2165	111	28	determined	determine	VERB
eurjchem-2165	111	29	by	by	ADP
eurjchem-2165	111	30	quantum	quantum	ADJ
eurjchem-2165	111	31	chemical	chemical	NOUN
eurjchem-2165	111	32	harmonic	harmonic	ADJ
eurjchem-2165	111	33	vibrational	vibrational	ADJ
eurjchem-2165	111	34	frequencies	frequency	NOUN
eurjchem-2165	111	35	(	(	PUNCT
eurjchem-2165	111	36	figure	figure	NOUN
eurjchem-2165	111	37	1	1	NUM
eurjchem-2165	111	38	)	)	PUNCT
eurjchem-2165	111	39	.	.	PUNCT
eurjchem-2165	112	1	based	base	VERB
eurjchem-2165	112	2	on	on	ADP
eurjchem-2165	112	3	this	this	PRON
eurjchem-2165	112	4	,	,	PUNCT
eurjchem-2165	112	5	it	it	PRON
eurjchem-2165	112	6	was	be	AUX
eurjchem-2165	112	7	fair	fair	ADJ
eurjchem-2165	112	8	to	to	PART
eurjchem-2165	112	9	conclude	conclude	VERB
eurjchem-2165	112	10	that	that	SCONJ
eurjchem-2165	112	11	the	the	DET
eurjchem-2165	112	12	ft	ft	PROPN
eurjchem-2165	112	13	-	-	PUNCT
eurjchem-2165	112	14	ir	ir	NOUN
eurjchem-2165	112	15	spectrum	spectrum	NOUN
eurjchem-2165	112	16	of	of	ADP
eurjchem-2165	112	17	the	the	DET
eurjchem-2165	112	18	title	title	NOUN
eurjchem-2165	112	19	compound	compound	PROPN
eurjchem-2165	112	20	joshi	joshi	PROPN
eurjchem-2165	112	21	et	et	PROPN
eurjchem-2165	112	22	al	al	PROPN
eurjchem-2165	112	23	.	.	PROPN
eurjchem-2165	112	24	would	would	AUX
eurjchem-2165	112	25	show	show	VERB
eurjchem-2165	112	26	a	a	DET
eurjchem-2165	112	27	significant	significant	ADJ
eurjchem-2165	112	28	number	number	NOUN
eurjchem-2165	112	29	of	of	ADP
eurjchem-2165	112	30	infrared	infrared	ADJ
eurjchem-2165	112	31	bands	band	NOUN
eurjchem-2165	112	32	due	due	ADP
eurjchem-2165	112	33	to	to	ADP
eurjchem-2165	112	34	cn	cn	PROPN
eurjchem-2165	112	35	and	and	CCONJ
eurjchem-2165	112	36	n	n	CCONJ
eurjchem-2165	112	37	-	-	PUNCT
eurjchem-2165	112	38	n	n	NOUN
eurjchem-2165	112	39	vibrations	vibration	NOUN
eurjchem-2165	112	40	.	.	PUNCT
eurjchem-2165	113	1	joshi	joshi	PROPN
eurjchem-2165	113	2	et	et	PROPN
eurjchem-2165	113	3	al	al	PROPN
eurjchem-2165	113	4	.	.	PUNCT
eurjchem-2165	114	1	[	[	X
eurjchem-2165	114	2	30	30	NUM
eurjchem-2165	114	3	]	]	PUNCT
eurjchem-2165	114	4	reported	report	VERB
eurjchem-2165	114	5	the	the	DET
eurjchem-2165	114	6	presence	presence	NOUN
eurjchem-2165	114	7	of	of	ADP
eurjchem-2165	114	8	aromatic	aromatic	ADJ
eurjchem-2165	114	9	c	c	NOUN
eurjchem-2165	114	10	-	-	PUNCT
eurjchem-2165	114	11	n	n	ADV
eurjchem-2165	114	12	stretching	stretch	VERB
eurjchem-2165	114	13	absorption	absorption	NOUN
eurjchem-2165	114	14	at	at	ADP
eurjchem-2165	114	15	1618	1618	NUM
eurjchem-2165	114	16	cm-1	cm-1	VERB
eurjchem-2165	114	17	in	in	ADP
eurjchem-2165	114	18	the	the	DET
eurjchem-2165	114	19	experimental	experimental	ADJ
eurjchem-2165	114	20	ft	ft	PROPN
eurjchem-2165	114	21	-	-	PUNCT
eurjchem-2165	114	22	ir	ir	NOUN
eurjchem-2165	114	23	spectrum	spectrum	NOUN
eurjchem-2165	114	24	of	of	ADP
eurjchem-2165	114	25	4	4	NUM
eurjchem-2165	114	26	-	-	PUNCT
eurjchem-2165	114	27	amino-5-[n’-(2	amino-5-[n’-(2	NOUN
eurjchem-2165	114	28	-	-	PUNCT
eurjchem-2165	114	29	nitrobenzylidene)-hydrazino]-2,4	nitrobenzylidene)-hydrazino]-2,4	NOUN
eurjchem-2165	114	30	-	-	PUNCT
eurjchem-2165	114	31	dihydro-[1,2,4]-triazole-3	dihydro-[1,2,4]-triazole-3	NOUN
eurjchem-2165	114	32	-	-	NOUN
eurjchem-2165	114	33	thione	thione	NOUN
eurjchem-2165	114	34	.	.	PUNCT
eurjchem-2165	115	1	in	in	ADP
eurjchem-2165	115	2	another	another	DET
eurjchem-2165	115	3	work	work	NOUN
eurjchem-2165	115	4	[	[	X
eurjchem-2165	115	5	38	38	NUM
eurjchem-2165	115	6	]	]	PUNCT
eurjchem-2165	115	7	,	,	PUNCT
eurjchem-2165	115	8	c	c	X
eurjchem-2165	115	9	-	-	PUNCT
eurjchem-2165	115	10	n	n	ADV
eurjchem-2165	115	11	stretching	stretch	VERB
eurjchem-2165	115	12	vibrations	vibration	NOUN
eurjchem-2165	115	13	were	be	AUX
eurjchem-2165	115	14	observed	observe	VERB
eurjchem-2165	115	15	experimentally	experimentally	ADV
eurjchem-2165	115	16	at	at	ADP
eurjchem-2165	115	17	wavenumbers	wavenumber	NOUN
eurjchem-2165	115	18	of	of	ADP
eurjchem-2165	115	19	1629	1629	NUM
eurjchem-2165	115	20	and	and	CCONJ
eurjchem-2165	115	21	1528	1528	NUM
eurjchem-2165	115	22	cm-1	cm-1	NOUN
eurjchem-2165	115	23	.	.	PUNCT
eurjchem-2165	116	1	we	we	PRON
eurjchem-2165	116	2	detected	detect	VERB
eurjchem-2165	116	3	c	c	NOUN
eurjchem-2165	116	4	-	-	PUNCT
eurjchem-2165	116	5	n	n	ADV
eurjchem-2165	116	6	stretching	stretch	VERB
eurjchem-2165	116	7	vibrations	vibration	NOUN
eurjchem-2165	116	8	experimentally	experimentally	ADV
eurjchem-2165	116	9	at	at	ADP
eurjchem-2165	116	10	1526	1526	NUM
eurjchem-2165	116	11	(	(	PUNCT
eurjchem-2165	116	12	strong	strong	ADJ
eurjchem-2165	116	13	)	)	PUNCT
eurjchem-2165	116	14	and	and	CCONJ
eurjchem-2165	116	15	1074	1074	NUM
eurjchem-2165	116	16	cm-1	cm-1	X
eurjchem-2165	116	17	(	(	PUNCT
eurjchem-2165	116	18	very	very	ADV
eurjchem-2165	116	19	strong	strong	ADJ
eurjchem-2165	116	20	)	)	PUNCT
eurjchem-2165	116	21	,	,	PUNCT
eurjchem-2165	116	22	which	which	PRON
eurjchem-2165	116	23	coincide	coincide	VERB
eurjchem-2165	116	24	strongly	strongly	ADV
eurjchem-2165	116	25	with	with	ADP
eurjchem-2165	116	26	the	the	DET
eurjchem-2165	116	27	values	value	NOUN
eurjchem-2165	116	28	calculated	calculate	VERB
eurjchem-2165	116	29	theoretically	theoretically	ADV
eurjchem-2165	116	30	,	,	PUNCT
eurjchem-2165	116	31	1527	1527	NUM
eurjchem-2165	116	32	(	(	PUNCT
eurjchem-2165	116	33	28	28	NUM
eurjchem-2165	116	34	%	%	NOUN
eurjchem-2165	116	35	ted	te	VERB
eurjchem-2165	116	36	)	)	PUNCT
eurjchem-2165	116	37	and	and	CCONJ
eurjchem-2165	116	38	1070	1070	NUM
eurjchem-2165	116	39	cm-1	cm-1	X
eurjchem-2165	116	40	(	(	PUNCT
eurjchem-2165	116	41	25	25	NUM
eurjchem-2165	116	42	%	%	NOUN
eurjchem-2165	116	43	ted	ted	NOUN
eurjchem-2165	116	44	)	)	PUNCT
eurjchem-2165	116	45	,	,	PUNCT
eurjchem-2165	116	46	respectively	respectively	ADV
eurjchem-2165	116	47	.	.	PUNCT
eurjchem-2165	117	1	it	it	PRON
eurjchem-2165	117	2	found	find	VERB
eurjchem-2165	117	3	the	the	DET
eurjchem-2165	117	4	presence	presence	NOUN
eurjchem-2165	117	5	of	of	ADP
eurjchem-2165	117	6	nn	nn	X
eurjchem-2165	117	7	stretching	stretch	VERB
eurjchem-2165	117	8	vibrations	vibration	NOUN
eurjchem-2165	117	9	at	at	ADP
eurjchem-2165	117	10	wavenumber	wavenumber	NOUN
eurjchem-2165	117	11	values	value	NOUN
eurjchem-2165	117	12	of	of	ADP
eurjchem-2165	117	13	978	978	NUM
eurjchem-2165	117	14	and	and	CCONJ
eurjchem-2165	117	15	677	677	NUM
eurjchem-2165	117	16	cm-1	cm-1	X
eurjchem-2165	117	17	(	(	PUNCT
eurjchem-2165	117	18	medium	medium	NOUN
eurjchem-2165	117	19	)	)	PUNCT
eurjchem-2165	117	20	.	.	PUNCT
eurjchem-2165	118	1	these	these	DET
eurjchem-2165	118	2	modes	mode	NOUN
eurjchem-2165	118	3	calculated	calculate	VERB
eurjchem-2165	118	4	in	in	ADP
eurjchem-2165	118	5	the	the	DET
eurjchem-2165	118	6	infrared	infrared	ADJ
eurjchem-2165	118	7	band	band	NOUN
eurjchem-2165	118	8	at	at	ADP
eurjchem-2165	118	9	993	993	NUM
eurjchem-2165	118	10	and	and	CCONJ
eurjchem-2165	118	11	681	681	NUM
eurjchem-2165	118	12	cm-1	cm-1	NOUN
eurjchem-2165	118	13	with	with	ADP
eurjchem-2165	118	14	a	a	DET
eurjchem-2165	118	15	30	30	NUM
eurjchem-2165	118	16	%	%	NOUN
eurjchem-2165	118	17	ted	ted	NOUN
eurjchem-2165	118	18	contribution	contribution	NOUN
eurjchem-2165	118	19	assigned	assign	VERB
eurjchem-2165	118	20	to	to	ADP
eurjchem-2165	118	21	n	n	CCONJ
eurjchem-2165	118	22	-	-	PUNCT
eurjchem-2165	118	23	n	n	ADV
eurjchem-2165	118	24	stretching	stretch	VERB
eurjchem-2165	118	25	vibration	vibration	NOUN
eurjchem-2165	118	26	,	,	PUNCT
eurjchem-2165	118	27	can	can	AUX
eurjchem-2165	118	28	be	be	AUX
eurjchem-2165	118	29	observed	observe	VERB
eurjchem-2165	118	30	in	in	ADP
eurjchem-2165	118	31	the	the	DET
eurjchem-2165	118	32	theoretical	theoretical	ADJ
eurjchem-2165	118	33	ft	ft	PROPN
eurjchem-2165	118	34	-	-	PUNCT
eurjchem-2165	118	35	ir	ir	NOUN
eurjchem-2165	118	36	spectrum	spectrum	NOUN
eurjchem-2165	118	37	of	of	ADP
eurjchem-2165	118	38	4	4	NUM
eurjchem-2165	118	39	-	-	PUNCT
eurjchem-2165	118	40	aht	aht	NOUN
eurjchem-2165	118	41	as	as	ADV
eurjchem-2165	118	42	well	well	ADV
eurjchem-2165	118	43	(	(	PUNCT
eurjchem-2165	118	44	figure	figure	NOUN
eurjchem-2165	118	45	2	2	NUM
eurjchem-2165	118	46	,	,	PUNCT
eurjchem-2165	118	47	table	table	NOUN
eurjchem-2165	118	48	2	2	NUM
eurjchem-2165	118	49	)	)	PUNCT
eurjchem-2165	118	50	.	.	PUNCT
eurjchem-2165	119	1	404	404	NUM
eurjchem-2165	119	2	celik	celik	VERB
eurjchem-2165	119	3	and	and	CCONJ
eurjchem-2165	119	4	yurdakul	yurdakul	PROPN
eurjchem-2165	119	5	/	/	SYM
eurjchem-2165	119	6	european	european	ADJ
eurjchem-2165	119	7	journal	journal	PROPN
eurjchem-2165	119	8	of	of	ADP
eurjchem-2165	119	9	chemistry	chemistry	NOUN
eurjchem-2165	119	10	12	12	NUM
eurjchem-2165	119	11	(	(	PUNCT
eurjchem-2165	119	12	4	4	NUM
eurjchem-2165	119	13	)	)	PUNCT
eurjchem-2165	119	14	(	(	PUNCT
eurjchem-2165	119	15	2021	2021	NUM
eurjchem-2165	119	16	)	)	PUNCT
eurjchem-2165	119	17	401	401	NUM
eurjchem-2165	119	18	-	-	SYM
eurjchem-2165	119	19	411	411	NUM
eurjchem-2165	119	20	2021	2021	NUM
eurjchem-2165	119	21	–	–	PUNCT
eurjchem-2165	119	22	european	european	ADJ
eurjchem-2165	119	23	journal	journal	NOUN
eurjchem-2165	119	24	of	of	ADP
eurjchem-2165	119	25	chemistry	chemistry	NOUN
eurjchem-2165	119	26	–	–	PUNCT
eurjchem-2165	119	27	cc	cc	NOUN
eurjchem-2165	119	28	by	by	ADP
eurjchem-2165	119	29	nc	nc	PROPN
eurjchem-2165	119	30	–	–	PUNCT
eurjchem-2165	119	31	doi	doi	PROPN
eurjchem-2165	119	32	:	:	PUNCT
eurjchem-2165	119	33	10.5155	10.5155	NUM
eurjchem-2165	119	34	/	/	SYM
eurjchem-2165	119	35	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	119	36	-	-	PUNCT
eurjchem-2165	119	37	411.2165	411.2165	NUM
eurjchem-2165	119	38	table	table	NOUN
eurjchem-2165	119	39	3	3	NUM
eurjchem-2165	119	40	.	.	PUNCT
eurjchem-2165	120	1	the	the	DET
eurjchem-2165	120	2	second	second	ADJ
eurjchem-2165	120	3	order	order	NOUN
eurjchem-2165	120	4	perturbation	perturbation	NOUN
eurjchem-2165	120	5	energies	energy	NOUN
eurjchem-2165	120	6	e(2	e(2	NOUN
eurjchem-2165	120	7	)	)	PUNCT
eurjchem-2165	120	8	(	(	PUNCT
eurjchem-2165	120	9	kcal	kcal	NOUN
eurjchem-2165	120	10	/	/	SYM
eurjchem-2165	120	11	mol	mol	NOUN
eurjchem-2165	120	12	)	)	PUNCT
eurjchem-2165	120	13	corresponding	correspond	VERB
eurjchem-2165	120	14	to	to	ADP
eurjchem-2165	120	15	the	the	DET
eurjchem-2165	120	16	most	most	ADV
eurjchem-2165	120	17	important	important	ADJ
eurjchem-2165	120	18	charge	charge	NOUN
eurjchem-2165	120	19	transfer	transfer	NOUN
eurjchem-2165	120	20	interactions	interaction	NOUN
eurjchem-2165	120	21	(	(	PUNCT
eurjchem-2165	120	22	donor	donor	NOUN
eurjchem-2165	120	23	–	–	PUNCT
eurjchem-2165	120	24	acceptor	acceptor	NOUN
eurjchem-2165	120	25	)	)	PUNCT
eurjchem-2165	120	26	in	in	ADP
eurjchem-2165	120	27	the	the	DET
eurjchem-2165	120	28	compound	compound	NOUN
eurjchem-2165	120	29	studied	study	VERB
eurjchem-2165	120	30	by	by	ADP
eurjchem-2165	120	31	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	120	32	-	-	NOUN
eurjchem-2165	120	33	11++g(d	11++g(d	ADJ
eurjchem-2165	120	34	,	,	PUNCT
eurjchem-2165	120	35	p	p	NOUN
eurjchem-2165	120	36	)	)	PUNCT
eurjchem-2165	120	37	method	method	NOUN
eurjchem-2165	120	38	.	.	PUNCT
eurjchem-2165	121	1	donor	donor	NOUN
eurjchem-2165	121	2	nbo	nbo	PROPN
eurjchem-2165	121	3	(	(	PUNCT
eurjchem-2165	121	4	i	i	NOUN
eurjchem-2165	121	5	)	)	PUNCT
eurjchem-2165	121	6	acceptor	acceptor	NOUN
eurjchem-2165	121	7	nbo	nbo	PROPN
eurjchem-2165	121	8	(	(	PUNCT
eurjchem-2165	121	9	i	i	NOUN
eurjchem-2165	121	10	)	)	PUNCT
eurjchem-2165	121	11	e(2	e(2	PROPN
eurjchem-2165	121	12	)	)	PUNCT
eurjchem-2165	121	13	(	(	PUNCT
eurjchem-2165	121	14	kcal	kcal	NOUN
eurjchem-2165	121	15	/	/	SYM
eurjchem-2165	121	16	mol	mol	PROPN
eurjchem-2165	121	17	)	)	PUNCT
eurjchem-2165	121	18	a	a	DET
eurjchem-2165	121	19	sj	sj	NOUN
eurjchem-2165	121	20	-	-	PUNCT
eurjchem-2165	121	21	si	si	X
eurjchem-2165	121	22	(	(	PUNCT
eurjchem-2165	121	23	a.u	a.u	PROPN
eurjchem-2165	121	24	.	.	PROPN
eurjchem-2165	121	25	)	)	PUNCT
eurjchem-2165	122	1	b	b	PROPN
eurjchem-2165	123	1	f(i	f(i	PROPN
eurjchem-2165	123	2	,	,	PUNCT
eurjchem-2165	123	3	j	j	PROPN
eurjchem-2165	123	4	)	)	PUNCT
eurjchem-2165	123	5	(	(	PUNCT
eurjchem-2165	123	6	a.u	a.u	PROPN
eurjchem-2165	123	7	.	.	PROPN
eurjchem-2165	123	8	)	)	PUNCT
eurjchem-2165	124	1	c	c	PROPN
eurjchem-2165	124	2	𝜂𝜂(𝑁𝑁3	𝜂𝜂(𝑁𝑁3	NOUN
eurjchem-2165	124	3	)	)	PUNCT
eurjchem-2165	124	4	𝜎𝜎∗(𝐶𝐶2-𝑁𝑁6	𝜎𝜎∗(𝐶𝐶2-𝑁𝑁6	PROPN
eurjchem-2165	124	5	)	)	PUNCT
eurjchem-2165	124	6	39.70	39.70	NUM
eurjchem-2165	124	7	0.29	0.29	NUM
eurjchem-2165	124	8	0.099	0.099	NUM
eurjchem-2165	124	9	𝜂𝜂(𝑁𝑁3	𝜂𝜂(𝑁𝑁3	NOUN
eurjchem-2165	124	10	)	)	PUNCT
eurjchem-2165	124	11	𝜎𝜎∗(𝐶𝐶1-𝑁𝑁7	𝜎𝜎∗(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	124	12	)	)	PUNCT
eurjchem-2165	125	1	39.63	39.63	NUM
eurjchem-2165	125	2	0.30	0.30	NUM
eurjchem-2165	125	3	0.100	0.100	NUM
eurjchem-2165	125	4	𝜎𝜎(𝐶𝐶1-𝑁𝑁7	𝜎𝜎(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	125	5	)	)	PUNCT
eurjchem-2165	125	6	𝜎𝜎∗(𝐶𝐶2-𝑁𝑁6	𝜎𝜎∗(𝐶𝐶2-𝑁𝑁6	NOUN
eurjchem-2165	125	7	)	)	PUNCT
eurjchem-2165	125	8	14.43	14.43	NUM
eurjchem-2165	125	9	0.32	0.32	NUM
eurjchem-2165	125	10	0.064	0.064	NUM
eurjchem-2165	125	11	𝜎𝜎(𝐶𝐶2-𝑁𝑁6	𝜎𝜎(𝐶𝐶2-𝑁𝑁6	NUM
eurjchem-2165	125	12	)	)	PUNCT
eurjchem-2165	125	13	𝜎𝜎∗(𝐶𝐶1-𝑁𝑁7	𝜎𝜎∗(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	125	14	)	)	PUNCT
eurjchem-2165	125	15	13.26	13.26	NUM
eurjchem-2165	125	16	0.33	0.33	NUM
eurjchem-2165	125	17	0.062	0.062	NUM
eurjchem-2165	125	18	𝜂𝜂(𝑁𝑁8	𝜂𝜂(𝑁𝑁8	NOUN
eurjchem-2165	125	19	)	)	PUNCT
eurjchem-2165	125	20	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁3	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁3	NOUN
eurjchem-2165	125	21	)	)	PUNCT
eurjchem-2165	125	22	9.23	9.23	NUM
eurjchem-2165	125	23	0.80	0.80	NUM
eurjchem-2165	125	24	0.077	0.077	NUM
eurjchem-2165	125	25	𝜂𝜂(𝑁𝑁6	𝜂𝜂(𝑁𝑁6	NOUN
eurjchem-2165	125	26	)	)	PUNCT
eurjchem-2165	125	27	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁3	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁3	NOUN
eurjchem-2165	125	28	)	)	PUNCT
eurjchem-2165	125	29	6.10	6.10	NUM
eurjchem-2165	125	30	0.81	0.81	NUM
eurjchem-2165	125	31	0.063	0.063	NUM
eurjchem-2165	125	32	𝜂𝜂(𝑁𝑁7	𝜂𝜂(𝑁𝑁7	NOUN
eurjchem-2165	125	33	)	)	PUNCT
eurjchem-2165	125	34	𝜋𝜋∗(𝐶𝐶1-𝑁𝑁3	𝜋𝜋∗(𝐶𝐶1-𝑁𝑁3	NOUN
eurjchem-2165	125	35	)	)	PUNCT
eurjchem-2165	125	36	5.87	5.87	NUM
eurjchem-2165	125	37	0.82	0.82	NUM
eurjchem-2165	125	38	0.062	0.062	NUM
eurjchem-2165	125	39	𝜂𝜂(𝑁𝑁6	𝜂𝜂(𝑁𝑁6	NOUN
eurjchem-2165	125	40	)	)	PUNCT
eurjchem-2165	125	41	𝑅𝑅𝑅𝑅∗(𝐶𝐶2	𝑅𝑅𝑅𝑅∗(𝐶𝐶2	ADV
eurjchem-2165	125	42	)	)	PUNCT
eurjchem-2165	125	43	4.99	4.99	NUM
eurjchem-2165	125	44	1.42	1.42	NUM
eurjchem-2165	125	45	0.076	0.076	NUM
eurjchem-2165	125	46	𝜂𝜂(𝑁𝑁7	𝜂𝜂(𝑁𝑁7	PROPN
eurjchem-2165	125	47	)	)	PUNCT
eurjchem-2165	125	48	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁6	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁6	PROPN
eurjchem-2165	125	49	)	)	PUNCT
eurjchem-2165	125	50	4.92	4.92	NUM
eurjchem-2165	125	51	0.96	0.96	NUM
eurjchem-2165	125	52	0.062	0.062	NUM
eurjchem-2165	125	53	𝜂𝜂(𝑁𝑁7	𝜂𝜂(𝑁𝑁7	PROPN
eurjchem-2165	125	54	)	)	PUNCT
eurjchem-2165	125	55	𝑅𝑅𝑅𝑅∗(𝐶𝐶1	𝑅𝑅𝑅𝑅∗(𝐶𝐶1	NUM
eurjchem-2165	125	56	)	)	PUNCT
eurjchem-2165	125	57	4.89	4.89	NUM
eurjchem-2165	125	58	1.50	1.50	NUM
eurjchem-2165	125	59	0.077	0.077	NUM
eurjchem-2165	125	60	𝜋𝜋(𝐶𝐶2-𝑁𝑁6	𝜋𝜋(𝐶𝐶2-𝑁𝑁6	NUM
eurjchem-2165	125	61	)	)	PUNCT
eurjchem-2165	125	62	𝜋𝜋∗(𝑁𝑁3-𝑁𝑁8	𝜋𝜋∗(𝑁𝑁3-𝑁𝑁8	NOUN
eurjchem-2165	125	63	)	)	PUNCT
eurjchem-2165	125	64	4.86	4.86	NUM
eurjchem-2165	125	65	1.13	1.13	NUM
eurjchem-2165	125	66	0.066	0.066	NUM
eurjchem-2165	125	67	𝜂𝜂(𝑁𝑁6	𝜂𝜂(𝑁𝑁6	NOUN
eurjchem-2165	125	68	)	)	PUNCT
eurjchem-2165	125	69	𝜋𝜋∗(𝐶𝐶1-𝑁𝑁7	𝜋𝜋∗(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	125	70	)	)	PUNCT
eurjchem-2165	125	71	4.80	4.80	NUM
eurjchem-2165	125	72	0.96	0.96	NUM
eurjchem-2165	125	73	0.061	0.061	NUM
eurjchem-2165	125	74	𝜋𝜋	𝜋𝜋	X
eurjchem-2165	125	75	(	(	PUNCT
eurjchem-2165	125	76	𝐶𝐶1-𝑁𝑁7	𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	125	77	)	)	PUNCT
eurjchem-2165	125	78	𝜋𝜋∗(𝑁𝑁3-𝑁𝑁8	𝜋𝜋∗(𝑁𝑁3-𝑁𝑁8	NOUN
eurjchem-2165	125	79	)	)	PUNCT
eurjchem-2165	125	80	4.49	4.49	NUM
eurjchem-2165	125	81	1.13	1.13	NUM
eurjchem-2165	125	82	0.064	0.064	NUM
eurjchem-2165	125	83	𝜂𝜂(𝑁𝑁3	𝜂𝜂(𝑁𝑁3	NOUN
eurjchem-2165	125	84	)	)	PUNCT
eurjchem-2165	125	85	𝜋𝜋∗(𝑁𝑁8-𝑁𝑁9	𝜋𝜋∗(𝑁𝑁8-𝑁𝑁9	PUNCT
eurjchem-2165	125	86	)	)	PUNCT
eurjchem-2165	126	1	4.28	4.28	NUM
eurjchem-2165	126	2	0.68	0.68	NUM
eurjchem-2165	126	3	0.054	0.054	NUM
eurjchem-2165	126	4	𝜂𝜂(𝑁𝑁3	𝜂𝜂(𝑁𝑁3	NOUN
eurjchem-2165	126	5	)	)	PUNCT
eurjchem-2165	126	6	𝜋𝜋∗(𝑁𝑁8-𝑁𝑁10	𝜋𝜋∗(𝑁𝑁8-𝑁𝑁10	PROPN
eurjchem-2165	126	7	)	)	PUNCT
eurjchem-2165	126	8	4.28	4.28	NUM
eurjchem-2165	126	9	0.68	0.68	NUM
eurjchem-2165	126	10	0.054	0.054	NUM
eurjchem-2165	126	11	𝜋𝜋(𝑁𝑁6-𝑁𝑁7	𝜋𝜋(𝑁𝑁6-𝑁𝑁7	NOUN
eurjchem-2165	126	12	)	)	PUNCT
eurjchem-2165	126	13	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁5	𝜋𝜋∗(𝐶𝐶2-𝑁𝑁5	ADJ
eurjchem-2165	126	14	)	)	PUNCT
eurjchem-2165	126	15	3.98	3.98	NUM
eurjchem-2165	126	16	1.17	1.17	NUM
eurjchem-2165	126	17	0.061	0.061	NUM
eurjchem-2165	126	18	𝜋𝜋(𝑁𝑁6-𝑁𝑁7	𝜋𝜋(𝑁𝑁6-𝑁𝑁7	ADJ
eurjchem-2165	126	19	)	)	PUNCT
eurjchem-2165	126	20	𝜋𝜋∗(𝐶𝐶1-𝑁𝑁4	𝜋𝜋∗(𝐶𝐶1-𝑁𝑁4	ADJ
eurjchem-2165	126	21	)	)	PUNCT
eurjchem-2165	126	22	3.83	3.83	NUM
eurjchem-2165	126	23	1.18	1.18	NUM
eurjchem-2165	126	24	0.06	0.06	NUM
eurjchem-2165	126	25	𝜋𝜋(𝐶𝐶1-𝑁𝑁4	𝜋𝜋(𝐶𝐶1-𝑁𝑁4	NOUN
eurjchem-2165	126	26	)	)	PUNCT
eurjchem-2165	126	27	𝜋𝜋∗(𝑁𝑁6-𝑁𝑁7	𝜋𝜋∗(𝑁𝑁6-𝑁𝑁7	NOUN
eurjchem-2165	126	28	)	)	PUNCT
eurjchem-2165	126	29	3.13	3.13	NUM
eurjchem-2165	126	30	0.95	0.95	NUM
eurjchem-2165	126	31	0.049	0.049	NUM
eurjchem-2165	126	32	𝜋𝜋(𝐶𝐶2-𝑁𝑁5	𝜋𝜋(𝐶𝐶2-𝑁𝑁5	NUM
eurjchem-2165	126	33	)	)	PUNCT
eurjchem-2165	126	34	𝜋𝜋∗(𝑁𝑁6-𝑁𝑁7	𝜋𝜋∗(𝑁𝑁6-𝑁𝑁7	NOUN
eurjchem-2165	126	35	)	)	PUNCT
eurjchem-2165	126	36	3.08	3.08	NUM
eurjchem-2165	126	37	0.96	0.96	NUM
eurjchem-2165	126	38	0.049	0.049	NUM
eurjchem-2165	126	39	𝜂𝜂(𝑁𝑁3	𝜂𝜂(𝑁𝑁3	NOUN
eurjchem-2165	126	40	)	)	PUNCT
eurjchem-2165	126	41	𝑅𝑅𝑅𝑅∗(𝐶𝐶2	𝑅𝑅𝑅𝑅∗(𝐶𝐶2	ADV
eurjchem-2165	126	42	)	)	PUNCT
eurjchem-2165	126	43	3.02	3.02	NUM
eurjchem-2165	126	44	1.35	1.35	NUM
eurjchem-2165	126	45	0.064	0.064	NUM
eurjchem-2165	126	46	σ	σ	NOUN
eurjchem-2165	126	47	-	-	PUNCT
eurjchem-2165	126	48	sigma	sigma	PROPN
eurjchem-2165	126	49	bonds	bond	NOUN
eurjchem-2165	126	50	,	,	PUNCT
eurjchem-2165	126	51	π	π	PROPN
eurjchem-2165	126	52	-	-	PUNCT
eurjchem-2165	126	53	pi	pi	PROPN
eurjchem-2165	126	54	bonds	bond	NOUN
eurjchem-2165	126	55	,	,	PUNCT
eurjchem-2165	126	56	η	η	NOUN
eurjchem-2165	126	57	:	:	PUNCT
eurjchem-2165	126	58	lone	lone	ADJ
eurjchem-2165	126	59	pairs	pair	NOUN
eurjchem-2165	126	60	,	,	PUNCT
eurjchem-2165	126	61	ry	ry	NOUN
eurjchem-2165	126	62	*	*	NOUN
eurjchem-2165	126	63	:	:	PUNCT
eurjchem-2165	127	1	rydberg	rydberg	PROPN
eurjchem-2165	127	2	.	.	PUNCT
eurjchem-2165	128	1	a	a	DET
eurjchem-2165	128	2	e(2	e(2	NOUN
eurjchem-2165	128	3	)	)	PUNCT
eurjchem-2165	128	4	means	mean	VERB
eurjchem-2165	128	5	energy	energy	NOUN
eurjchem-2165	128	6	of	of	ADP
eurjchem-2165	128	7	hyper	hyper	ADJ
eurjchem-2165	128	8	conjugative	conjugative	ADJ
eurjchem-2165	128	9	interactions	interaction	NOUN
eurjchem-2165	128	10	.	.	PUNCT
eurjchem-2165	129	1	b	b	DET
eurjchem-2165	129	2	energy	energy	NOUN
eurjchem-2165	129	3	difference	difference	NOUN
eurjchem-2165	129	4	between	between	ADP
eurjchem-2165	129	5	donor	donor	NOUN
eurjchem-2165	129	6	and	and	CCONJ
eurjchem-2165	129	7	acceptor	acceptor	NOUN
eurjchem-2165	129	8	i	i	PRON
eurjchem-2165	129	9	and	and	CCONJ
eurjchem-2165	129	10	j	j	PROPN
eurjchem-2165	129	11	nbo	nbo	PROPN
eurjchem-2165	129	12	orbitals	orbital	NOUN
eurjchem-2165	129	13	.	.	PUNCT
eurjchem-2165	130	1	c	c	X
eurjchem-2165	131	1	f(i	f(i	PROPN
eurjchem-2165	131	2	,	,	PUNCT
eurjchem-2165	131	3	j	j	PROPN
eurjchem-2165	131	4	)	)	PUNCT
eurjchem-2165	131	5	is	be	AUX
eurjchem-2165	131	6	the	the	DET
eurjchem-2165	131	7	fock	fock	ADJ
eurjchem-2165	131	8	matrix	matrix	NOUN
eurjchem-2165	131	9	element	element	NOUN
eurjchem-2165	131	10	between	between	ADP
eurjchem-2165	131	11	i	i	PROPN
eurjchem-2165	131	12	and	and	CCONJ
eurjchem-2165	131	13	j	j	PROPN
eurjchem-2165	131	14	nbo	nbo	PROPN
eurjchem-2165	131	15	orbitals	orbitals	PROPN
eurjchem-2165	131	16	.	.	PUNCT
eurjchem-2165	132	1	figure	figure	NOUN
eurjchem-2165	132	2	2	2	NUM
eurjchem-2165	132	3	.	.	PUNCT
eurjchem-2165	133	1	experimental	experimental	ADJ
eurjchem-2165	133	2	(	(	PUNCT
eurjchem-2165	133	3	a	a	NOUN
eurjchem-2165	133	4	)	)	PUNCT
eurjchem-2165	133	5	and	and	CCONJ
eurjchem-2165	133	6	theoretical	theoretical	ADJ
eurjchem-2165	133	7	(	(	PUNCT
eurjchem-2165	133	8	b	b	NOUN
eurjchem-2165	133	9	)	)	PUNCT
eurjchem-2165	133	10	ft	ft	PROPN
eurjchem-2165	133	11	-	-	PUNCT
eurjchem-2165	133	12	ir	ir	NOUN
eurjchem-2165	133	13	spectra	spectra	NOUN
eurjchem-2165	133	14	of	of	ADP
eurjchem-2165	133	15	4	4	NUM
eurjchem-2165	133	16	-	-	PUNCT
eurjchem-2165	133	17	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	133	18	-	-	NOUN
eurjchem-2165	133	19	triazole	triazole	NOUN
eurjchem-2165	133	20	.	.	PUNCT
eurjchem-2165	134	1	3.3	3.3	NUM
eurjchem-2165	134	2	.	.	PUNCT
eurjchem-2165	134	3	natural	natural	ADJ
eurjchem-2165	134	4	bond	bond	NOUN
eurjchem-2165	134	5	orbital	orbital	ADJ
eurjchem-2165	134	6	analysis	analysis	NOUN
eurjchem-2165	134	7	natural	natural	ADJ
eurjchem-2165	134	8	bond	bond	NOUN
eurjchem-2165	134	9	orbital	orbital	NOUN
eurjchem-2165	134	10	(	(	PUNCT
eurjchem-2165	134	11	nbo	nbo	NOUN
eurjchem-2165	134	12	)	)	PUNCT
eurjchem-2165	134	13	analysis	analysis	NOUN
eurjchem-2165	134	14	can	can	AUX
eurjchem-2165	134	15	provide	provide	VERB
eurjchem-2165	134	16	an	an	DET
eurjchem-2165	134	17	exact	exact	ADJ
eurjchem-2165	134	18	lewis	lewis	NOUN
eurjchem-2165	134	19	structure	structure	NOUN
eurjchem-2165	134	20	of	of	ADP
eurjchem-2165	134	21	a	a	DET
eurjchem-2165	134	22	molecule	molecule	NOUN
eurjchem-2165	134	23	by	by	ADP
eurjchem-2165	134	24	using	use	VERB
eurjchem-2165	134	25	the	the	DET
eurjchem-2165	134	26	highest	high	ADJ
eurjchem-2165	134	27	percentage	percentage	NOUN
eurjchem-2165	134	28	of	of	ADP
eurjchem-2165	134	29	electron	electron	NOUN
eurjchem-2165	134	30	density	density	NOUN
eurjchem-2165	134	31	of	of	ADP
eurjchem-2165	134	32	an	an	DET
eurjchem-2165	134	33	orbital	orbital	NOUN
eurjchem-2165	134	34	,	,	PUNCT
eurjchem-2165	134	35	and	and	CCONJ
eurjchem-2165	134	36	it	it	PRON
eurjchem-2165	134	37	is	be	AUX
eurjchem-2165	134	38	commonly	commonly	ADV
eurjchem-2165	134	39	recognized	recognize	VERB
eurjchem-2165	134	40	as	as	ADP
eurjchem-2165	134	41	a	a	DET
eurjchem-2165	134	42	sensitive	sensitive	ADJ
eurjchem-2165	134	43	tool	tool	NOUN
eurjchem-2165	134	44	for	for	ADP
eurjchem-2165	134	45	the	the	DET
eurjchem-2165	134	46	analysis	analysis	NOUN
eurjchem-2165	134	47	of	of	ADP
eurjchem-2165	134	48	intramolecular	intramolecular	ADJ
eurjchem-2165	134	49	and	and	CCONJ
eurjchem-2165	134	50	intermolecular	intermolecular	ADJ
eurjchem-2165	134	51	interactions	interaction	NOUN
eurjchem-2165	134	52	since	since	SCONJ
eurjchem-2165	134	53	it	it	PRON
eurjchem-2165	134	54	provides	provide	VERB
eurjchem-2165	134	55	information	information	NOUN
eurjchem-2165	134	56	on	on	ADP
eurjchem-2165	134	57	interactions	interaction	NOUN
eurjchem-2165	134	58	between	between	ADP
eurjchem-2165	134	59	filled	fill	VERB
eurjchem-2165	134	60	and	and	CCONJ
eurjchem-2165	134	61	virtual	virtual	ADJ
eurjchem-2165	134	62	orbitals	orbital	NOUN
eurjchem-2165	134	63	[	[	X
eurjchem-2165	134	64	39	39	NUM
eurjchem-2165	134	65	]	]	PUNCT
eurjchem-2165	134	66	.	.	PUNCT
eurjchem-2165	135	1	the	the	DET
eurjchem-2165	135	2	distribution	distribution	NOUN
eurjchem-2165	135	3	of	of	ADP
eurjchem-2165	135	4	electron	electron	NOUN
eurjchem-2165	135	5	density	density	NOUN
eurjchem-2165	135	6	is	be	AUX
eurjchem-2165	135	7	measured	measure	VERB
eurjchem-2165	135	8	in	in	ADP
eurjchem-2165	135	9	atoms	atom	NOUN
eurjchem-2165	135	10	and	and	CCONJ
eurjchem-2165	135	11	in	in	ADP
eurjchem-2165	135	12	bonds	bond	NOUN
eurjchem-2165	135	13	between	between	ADP
eurjchem-2165	135	14	atoms	atom	NOUN
eurjchem-2165	135	15	by	by	ADP
eurjchem-2165	135	16	normal	normal	ADJ
eurjchem-2165	135	17	(	(	PUNCT
eurjchem-2165	135	18	localized	localized	ADJ
eurjchem-2165	135	19	)	)	PUNCT
eurjchem-2165	135	20	orbits	orbit	NOUN
eurjchem-2165	135	21	in	in	ADP
eurjchem-2165	135	22	the	the	DET
eurjchem-2165	135	23	field	field	NOUN
eurjchem-2165	135	24	of	of	ADP
eurjchem-2165	135	25	computer	computer	NOUN
eurjchem-2165	135	26	chemical	chemical	NOUN
eurjchem-2165	135	27	chemistry	chemistry	NOUN
eurjchem-2165	135	28	.	.	PUNCT
eurjchem-2165	136	1	nbo	nbo	PROPN
eurjchem-2165	136	2	contains	contain	VERB
eurjchem-2165	136	3	information	information	NOUN
eurjchem-2165	136	4	such	such	ADJ
eurjchem-2165	136	5	as	as	ADP
eurjchem-2165	136	6	donor	donor	NOUN
eurjchem-2165	136	7	(	(	PUNCT
eurjchem-2165	136	8	i	i	NOUN
eurjchem-2165	136	9	)	)	PUNCT
eurjchem-2165	136	10	,	,	PUNCT
eurjchem-2165	136	11	type	type	NOUN
eurjchem-2165	136	12	,	,	PUNCT
eurjchem-2165	136	13	acceptor	acceptor	NOUN
eurjchem-2165	136	14	(	(	PUNCT
eurjchem-2165	136	15	j	j	PROPN
eurjchem-2165	136	16	)	)	PUNCT
eurjchem-2165	136	17	,	,	PUNCT
eurjchem-2165	136	18	occupancy	occupancy	NOUN
eurjchem-2165	136	19	,	,	PUNCT
eurjchem-2165	136	20	e(2	e(2	PROPN
eurjchem-2165	136	21	)	)	PUNCT
eurjchem-2165	136	22	,	,	PUNCT
eurjchem-2165	136	23	ε(j)-ε(i)b	ε(j)-ε(i)b	PROPN
eurjchem-2165	136	24	,	,	PUNCT
eurjchem-2165	136	25	f(i	f(i	NUM
eurjchem-2165	136	26	,	,	PUNCT
eurjchem-2165	136	27	j)c	j)c	ADJ
eurjchem-2165	136	28	that	that	SCONJ
eurjchem-2165	136	29	e(2	e(2	NOUN
eurjchem-2165	136	30	)	)	PUNCT
eurjchem-2165	136	31	is	be	AUX
eurjchem-2165	136	32	calculated	calculate	VERB
eurjchem-2165	136	33	using	use	VERB
eurjchem-2165	136	34	the	the	DET
eurjchem-2165	136	35	formula	formula	NOUN
eurjchem-2165	136	36	below	below	ADV
eurjchem-2165	136	37	.	.	PUNCT
eurjchem-2165	137	1	𝐸𝐸(2	𝐸𝐸(2	X
eurjchem-2165	137	2	)	)	PUNCT
eurjchem-2165	138	1	=	=	SYM
eurjchem-2165	138	2	∆𝐸𝐸𝐸𝐸𝐸𝐸	∆𝐸𝐸𝐸𝐸𝐸𝐸	ADJ
eurjchem-2165	138	3	=	=	SYM
eurjchem-2165	138	4	𝑞𝑞𝑖𝑖(𝐹𝐹(𝑖𝑖,𝑗𝑗)/𝜀𝜀𝑗𝑗−𝜀𝜀𝑖𝑖	𝑞𝑞𝑖𝑖(𝐹𝐹(𝑖𝑖,𝑗𝑗)/𝜀𝜀𝑗𝑗−𝜀𝜀𝑖𝑖	X
eurjchem-2165	138	5	2	2	NUM
eurjchem-2165	138	6	)	)	PUNCT
eurjchem-2165	138	7	𝐹𝐹(𝑖𝑖𝑗𝑗	𝐹𝐹(𝑖𝑖𝑗𝑗	NOUN
eurjchem-2165	138	8	)	)	PUNCT
eurjchem-2165	138	9	2	2	NUM
eurjchem-2165	138	10	𝜀𝜀𝑗𝑗−𝜀𝜀𝑖𝑖	𝜀𝜀𝑗𝑗−𝜀𝜀𝑖𝑖	X
eurjchem-2165	138	11	(	(	PUNCT
eurjchem-2165	138	12	2	2	NUM
eurjchem-2165	138	13	)	)	PUNCT
eurjchem-2165	138	14	the	the	DET
eurjchem-2165	138	15	value	value	NOUN
eurjchem-2165	138	16	of	of	ADP
eurjchem-2165	138	17	the	the	DET
eurjchem-2165	138	18	donor	donor	NOUN
eurjchem-2165	138	19	orbital	orbital	NOUN
eurjchem-2165	138	20	is	be	AUX
eurjchem-2165	138	21	qi	qi	PROPN
eurjchem-2165	138	22	,	,	PUNCT
eurjchem-2165	138	23	the	the	DET
eurjchem-2165	138	24	diagonal	diagonal	ADJ
eurjchem-2165	138	25	elements	element	NOUN
eurjchem-2165	138	26	are	be	AUX
eurjchem-2165	138	27	εi	εi	ADJ
eurjchem-2165	138	28	and	and	CCONJ
eurjchem-2165	138	29	εj	εj	NOUN
eurjchem-2165	138	30	,	,	PUNCT
eurjchem-2165	138	31	and	and	CCONJ
eurjchem-2165	138	32	the	the	DET
eurjchem-2165	138	33	off	off	ADV
eurjchem-2165	138	34	-	-	PUNCT
eurjchem-2165	138	35	diagonal	diagonal	ADJ
eurjchem-2165	138	36	nbo	nbo	PROPN
eurjchem-2165	138	37	fock	fock	ADJ
eurjchem-2165	138	38	matrix	matrix	NOUN
eurjchem-2165	138	39	element	element	NOUN
eurjchem-2165	138	40	is	be	AUX
eurjchem-2165	138	41	f(i	f(i	PROPN
eurjchem-2165	138	42	,	,	PUNCT
eurjchem-2165	138	43	j	j	PROPN
eurjchem-2165	138	44	)	)	PUNCT
eurjchem-2165	138	45	.	.	PUNCT
eurjchem-2165	139	1	whatever	whatever	PRON
eurjchem-2165	139	2	the	the	DET
eurjchem-2165	139	3	value	value	NOUN
eurjchem-2165	139	4	of	of	ADP
eurjchem-2165	139	5	e(2	e(2	NOUN
eurjchem-2165	139	6	)	)	PUNCT
eurjchem-2165	139	7	is	be	AUX
eurjchem-2165	139	8	,	,	PUNCT
eurjchem-2165	139	9	it	it	PRON
eurjchem-2165	139	10	means	mean	VERB
eurjchem-2165	139	11	that	that	SCONJ
eurjchem-2165	139	12	the	the	DET
eurjchem-2165	139	13	atoms	atom	NOUN
eurjchem-2165	139	14	are	be	AUX
eurjchem-2165	139	15	interacting	interact	VERB
eurjchem-2165	139	16	further	far	ADV
eurjchem-2165	139	17	.	.	PUNCT
eurjchem-2165	140	1	the	the	DET
eurjchem-2165	140	2	nbo	nbo	PROPN
eurjchem-2165	140	3	analysis	analysis	NOUN
eurjchem-2165	140	4	for	for	SCONJ
eurjchem-2165	140	5	the	the	DET
eurjchem-2165	140	6	4	4	NUM
eurjchem-2165	140	7	-	-	PUNCT
eurjchem-2165	140	8	aht	aht	NOUN
eurjchem-2165	140	9	molecule	molecule	NOUN
eurjchem-2165	140	10	was	be	AUX
eurjchem-2165	140	11	done	do	VERB
eurjchem-2165	140	12	to	to	PART
eurjchem-2165	140	13	determine	determine	VERB
eurjchem-2165	140	14	non	non	ADJ
eurjchem-2165	140	15	-	-	ADJ
eurjchem-2165	140	16	bonding	bonding	ADJ
eurjchem-2165	140	17	electron	electron	NOUN
eurjchem-2165	140	18	pairs	pair	NOUN
eurjchem-2165	140	19	between	between	ADP
eurjchem-2165	140	20	atoms	atom	NOUN
eurjchem-2165	140	21	and	and	CCONJ
eurjchem-2165	140	22	their	their	PRON
eurjchem-2165	140	23	electron	electron	NOUN
eurjchem-2165	140	24	transfers	transfer	NOUN
eurjchem-2165	140	25	using	use	VERB
eurjchem-2165	140	26	the	the	DET
eurjchem-2165	140	27	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	140	28	-	-	NOUN
eurjchem-2165	140	29	311++g(d	311++g(d	PROPN
eurjchem-2165	140	30	,	,	PUNCT
eurjchem-2165	140	31	p	p	NOUN
eurjchem-2165	140	32	)	)	PUNCT
eurjchem-2165	140	33	method	method	NOUN
eurjchem-2165	140	34	(	(	PUNCT
eurjchem-2165	140	35	table	table	NOUN
eurjchem-2165	140	36	3	3	NUM
eurjchem-2165	140	37	)	)	PUNCT
eurjchem-2165	140	38	.	.	PUNCT
eurjchem-2165	141	1	the	the	DET
eurjchem-2165	141	2	orbital	orbital	ADJ
eurjchem-2165	141	3	overlapping	overlapping	NOUN
eurjchem-2165	141	4	between	between	ADP
eurjchem-2165	141	5	bonding	bonding	NOUN
eurjchem-2165	141	6	and	and	CCONJ
eurjchem-2165	141	7	antibonding	antibonde	VERB
eurjchem-2165	141	8	orbitals	orbital	NOUN
eurjchem-2165	141	9	forms	form	VERB
eurjchem-2165	141	10	the	the	DET
eurjchem-2165	141	11	title	title	NOUN
eurjchem-2165	141	12	molecule	molecule	NOUN
eurjchem-2165	141	13	intramolecular	intramolecular	ADJ
eurjchem-2165	141	14	interaction	interaction	NOUN
eurjchem-2165	141	15	which	which	PRON
eurjchem-2165	141	16	result	result	VERB
eurjchem-2165	141	17	in	in	ADP
eurjchem-2165	141	18	intermolecular	intermolecular	ADJ
eurjchem-2165	141	19	charge	charge	NOUN
eurjchem-2165	141	20	transfer	transfer	NOUN
eurjchem-2165	141	21	basis	basis	NOUN
eurjchem-2165	141	22	electron	electron	NOUN
eurjchem-2165	141	23	density	density	NOUN
eurjchem-2165	141	24	and	and	CCONJ
eurjchem-2165	141	25	device	device	NOUN
eurjchem-2165	141	26	stabilization	stabilization	NOUN
eurjchem-2165	141	27	.	.	PUNCT
eurjchem-2165	142	1	in	in	ADP
eurjchem-2165	142	2	the	the	DET
eurjchem-2165	142	3	present	present	ADJ
eurjchem-2165	142	4	study	study	NOUN
eurjchem-2165	142	5	,	,	PUNCT
eurjchem-2165	142	6	strong	strong	ADJ
eurjchem-2165	142	7	intramolecular	intramolecular	ADJ
eurjchem-2165	142	8	hyper	hyper	ADJ
eurjchem-2165	142	9	conjugative	conjugative	NOUN
eurjchem-2165	142	10	interaction	interaction	NOUN
eurjchem-2165	142	11	was	be	AUX
eurjchem-2165	142	12	observed	observe	VERB
eurjchem-2165	142	13	for	for	SCONJ
eurjchem-2165	142	14	the	the	DET
eurjchem-2165	142	15	bonding	bond	VERB
eurjchem-2165	142	16	orbital	orbital	ADJ
eurjchem-2165	142	17	σ(c1	σ(c1	PROPN
eurjchem-2165	142	18	-	-	PUNCT
eurjchem-2165	142	19	n7	n7	PROPN
eurjchem-2165	142	20	)	)	PUNCT
eurjchem-2165	142	21	distributed	distribute	VERB
eurjchem-2165	142	22	to	to	ADP
eurjchem-2165	142	23	the	the	DET
eurjchem-2165	142	24	anti	anti	ADJ
eurjchem-2165	142	25	-	-	ADJ
eurjchem-2165	142	26	bonding	bonding	ADJ
eurjchem-2165	142	27	orbital	orbital	ADJ
eurjchem-2165	142	28	σ*(c2	σ*(c2	NOUN
eurjchem-2165	142	29	-	-	NOUN
eurjchem-2165	142	30	n6	n6	NOUN
eurjchem-2165	142	31	)	)	PUNCT
eurjchem-2165	142	32	with	with	ADP
eurjchem-2165	142	33	a	a	DET
eurjchem-2165	142	34	stabilization	stabilization	NOUN
eurjchem-2165	142	35	energy	energy	NOUN
eurjchem-2165	142	36	of	of	ADP
eurjchem-2165	142	37	14.43	14.43	NUM
eurjchem-2165	142	38	kj	kj	PROPN
eurjchem-2165	142	39	/	/	SYM
eurjchem-2165	142	40	mol	mol	PROPN
eurjchem-2165	142	41	.	.	PUNCT
eurjchem-2165	143	1	it	it	PRON
eurjchem-2165	143	2	was	be	AUX
eurjchem-2165	143	3	seen	see	VERB
eurjchem-2165	143	4	that	that	SCONJ
eurjchem-2165	143	5	the	the	DET
eurjchem-2165	143	6	intra	intra	ADJ
eurjchem-2165	143	7	-	-	ADJ
eurjchem-2165	143	8	molecular	molecular	ADJ
eurjchem-2165	143	9	interaction	interaction	NOUN
eurjchem-2165	143	10	of	of	ADP
eurjchem-2165	143	11	π	π	PROPN
eurjchem-2165	143	12	→	→	SYM
eurjchem-2165	143	13	π	π	X
eurjchem-2165	143	14	*	*	PUNCT
eurjchem-2165	143	15	was	be	AUX
eurjchem-2165	143	16	between	between	ADP
eurjchem-2165	143	17	π(c2	π(c2	NOUN
eurjchem-2165	143	18	-	-	PUNCT
eurjchem-2165	143	19	n6	n6	NOUN
eurjchem-2165	143	20	)	)	PUNCT
eurjchem-2165	143	21	→	→	PUNCT
eurjchem-2165	143	22	π*(n3	π*(n3	PROPN
eurjchem-2165	143	23	-	-	PUNCT
eurjchem-2165	143	24	n8	n8	PROPN
eurjchem-2165	143	25	)	)	PUNCT
eurjchem-2165	143	26	having	have	VERB
eurjchem-2165	143	27	e(2	e(2	NOUN
eurjchem-2165	143	28	)	)	PUNCT
eurjchem-2165	143	29	=	=	PUNCT
eurjchem-2165	143	30	4.86	4.86	NUM
eurjchem-2165	143	31	kcal	kcal	NOUN
eurjchem-2165	143	32	/	/	SYM
eurjchem-2165	143	33	mol	mol	PROPN
eurjchem-2165	143	34	.	.	PUNCT
eurjchem-2165	144	1	since	since	SCONJ
eurjchem-2165	144	2	the	the	DET
eurjchem-2165	144	3	π	π	PROPN
eurjchem-2165	144	4	type	type	NOUN
eurjchem-2165	144	5	orbitals	orbital	NOUN
eurjchem-2165	144	6	are	be	AUX
eurjchem-2165	144	7	weaker	weak	ADJ
eurjchem-2165	144	8	than	than	ADP
eurjchem-2165	144	9	the	the	DET
eurjchem-2165	144	10	σ	σ	NOUN
eurjchem-2165	144	11	type	type	NOUN
eurjchem-2165	144	12	orbitals	orbital	NOUN
eurjchem-2165	144	13	,	,	PUNCT
eurjchem-2165	144	14	resulting	result	VERB
eurjchem-2165	144	15	in	in	ADP
eurjchem-2165	144	16	lowering	lower	VERB
eurjchem-2165	144	17	of	of	ADP
eurjchem-2165	144	18	electron	electron	NOUN
eurjchem-2165	144	19	occupancy	occupancy	NOUN
eurjchem-2165	144	20	with	with	ADP
eurjchem-2165	144	21	associated	associated	ADJ
eurjchem-2165	144	22	atoms	atom	NOUN
eurjchem-2165	144	23	.	.	PUNCT
eurjchem-2165	145	1	in	in	ADP
eurjchem-2165	145	2	addition	addition	NOUN
eurjchem-2165	145	3	,	,	PUNCT
eurjchem-2165	145	4	there	there	PRON
eurjchem-2165	145	5	was	be	VERB
eurjchem-2165	145	6	strong	strong	ADJ
eurjchem-2165	145	7	interaction	interaction	NOUN
eurjchem-2165	145	8	between	between	ADP
eurjchem-2165	145	9	𝜂𝜂(n3	𝜂𝜂(n3	NOUN
eurjchem-2165	145	10	)	)	PUNCT
eurjchem-2165	145	11	→	→	PUNCT
eurjchem-2165	145	12	σ	σ	X
eurjchem-2165	145	13	*	*	PROPN
eurjchem-2165	145	14	(	(	PUNCT
eurjchem-2165	145	15	c2	c2	PROPN
eurjchem-2165	145	16	-	-	PUNCT
eurjchem-2165	145	17	n6	n6	PROPN
eurjchem-2165	145	18	)	)	PUNCT
eurjchem-2165	145	19	with	with	ADP
eurjchem-2165	145	20	e(2)=39.70	e(2)=39.70	PROPN
eurjchem-2165	145	21	kcal	kcal	PROPN
eurjchem-2165	145	22	/	/	SYM
eurjchem-2165	145	23	mol	mol	PROPN
eurjchem-2165	146	1	[	[	X
eurjchem-2165	146	2	40	40	NUM
eurjchem-2165	146	3	]	]	PUNCT
eurjchem-2165	146	4	.	.	PUNCT
eurjchem-2165	147	1	because	because	SCONJ
eurjchem-2165	147	2	the	the	DET
eurjchem-2165	147	3	e(2	e(2	NOUN
eurjchem-2165	147	4	)	)	PUNCT
eurjchem-2165	147	5	value	value	NOUN
eurjchem-2165	147	6	is	be	AUX
eurjchem-2165	147	7	higher	high	ADJ
eurjchem-2165	147	8	,	,	PUNCT
eurjchem-2165	147	9	there	there	PRON
eurjchem-2165	147	10	is	be	VERB
eurjchem-2165	147	11	more	more	ADJ
eurjchem-2165	147	12	contact	contact	NOUN
eurjchem-2165	147	13	between	between	ADP
eurjchem-2165	147	14	electron	electron	NOUN
eurjchem-2165	147	15	donors	donor	NOUN
eurjchem-2165	147	16	and	and	CCONJ
eurjchem-2165	147	17	electron	electron	NOUN
eurjchem-2165	147	18	acceptors	acceptor	NOUN
eurjchem-2165	147	19	,	,	PUNCT
eurjchem-2165	147	20	i.e.	i.e.	X
eurjchem-2165	147	21	,	,	PUNCT
eurjchem-2165	147	22	the	the	DET
eurjchem-2165	147	23	donation	donation	NOUN
eurjchem-2165	147	24	propensity	propensity	NOUN
eurjchem-2165	147	25	of	of	ADP
eurjchem-2165	147	26	electron	electron	NOUN
eurjchem-2165	147	27	donors	donor	NOUN
eurjchem-2165	147	28	to	to	PART
eurjchem-2165	147	29	electron	electron	NOUN
eurjchem-2165	147	30	acceptors	acceptor	NOUN
eurjchem-2165	147	31	is	be	AUX
eurjchem-2165	147	32	higher	high	ADJ
eurjchem-2165	147	33	,	,	PUNCT
eurjchem-2165	147	34	resulting	result	VERB
eurjchem-2165	147	35	in	in	ADP
eurjchem-2165	147	36	the	the	DET
eurjchem-2165	147	37	system	system	NOUN
eurjchem-2165	147	38	’s	’s	PART
eurjchem-2165	147	39	stability	stability	NOUN
eurjchem-2165	148	1	[	[	X
eurjchem-2165	148	2	41	41	NUM
eurjchem-2165	148	3	]	]	PUNCT
eurjchem-2165	148	4	.	.	PUNCT
eurjchem-2165	149	1	the	the	DET
eurjchem-2165	149	2	natural	natural	ADJ
eurjchem-2165	149	3	localized	localize	VERB
eurjchem-2165	149	4	molecular	molecular	ADJ
eurjchem-2165	149	5	orbital	orbital	ADJ
eurjchem-2165	149	6	(	(	PUNCT
eurjchem-2165	149	7	nlmo	nlmo	NOUN
eurjchem-2165	149	8	)	)	PUNCT
eurjchem-2165	149	9	analysis	analysis	NOUN
eurjchem-2165	149	10	of	of	ADP
eurjchem-2165	149	11	the	the	DET
eurjchem-2165	149	12	4	4	NUM
eurjchem-2165	149	13	-	-	PUNCT
eurjchem-2165	149	14	aht	aht	NOUN
eurjchem-2165	149	15	molecule	molecule	NOUN
eurjchem-2165	149	16	is	be	AUX
eurjchem-2165	149	17	a	a	DET
eurjchem-2165	149	18	significant	significant	ADJ
eurjchem-2165	149	19	electron	electron	NOUN
eurjchem-2165	149	20	overlap	overlap	NOUN
eurjchem-2165	149	21	,	,	PUNCT
eurjchem-2165	149	22	as	as	SCONJ
eurjchem-2165	149	23	shown	show	VERB
eurjchem-2165	149	24	in	in	ADP
eurjchem-2165	149	25	table	table	NOUN
eurjchem-2165	149	26	4	4	NUM
eurjchem-2165	149	27	,	,	PUNCT
eurjchem-2165	149	28	and	and	CCONJ
eurjchem-2165	149	29	nlmo	nlmo	NOUN
eurjchem-2165	149	30	is	be	AUX
eurjchem-2165	149	31	a	a	DET
eurjchem-2165	149	32	slightly	slightly	ADV
eurjchem-2165	149	33	delocalized	delocalize	VERB
eurjchem-2165	149	34	nbo	nbo	NOUN
eurjchem-2165	150	1	[	[	X
eurjchem-2165	150	2	42	42	NUM
eurjchem-2165	150	3	]	]	PUNCT
eurjchem-2165	150	4	.	.	PUNCT
eurjchem-2165	151	1	the	the	DET
eurjchem-2165	151	2	c1n3	c1n3	PROPN
eurjchem-2165	151	3	orbital	orbital	NOUN
eurjchem-2165	151	4	with	with	ADP
eurjchem-2165	151	5	1.9869	1.9869	NUM
eurjchem-2165	151	6	electrons	electron	NOUN
eurjchem-2165	151	7	has	have	VERB
eurjchem-2165	151	8	35.84	35.84	NUM
eurjchem-2165	151	9	%	%	NOUN
eurjchem-2165	151	10	c1	c1	NOUN
eurjchem-2165	151	11	character	character	NOUN
eurjchem-2165	151	12	in	in	ADP
eurjchem-2165	151	13	a	a	DET
eurjchem-2165	151	14	sp2.45	sp2.45	ADJ
eurjchem-2165	151	15	hybrid	hybrid	NOUN
eurjchem-2165	151	16	and	and	CCONJ
eurjchem-2165	151	17	64.16	64.16	NUM
eurjchem-2165	151	18	%	%	NOUN
eurjchem-2165	151	19	n2	n2	ADJ
eurjchem-2165	151	20	character	character	NOUN
eurjchem-2165	151	21	in	in	ADP
eurjchem-2165	151	22	a	a	DET
eurjchem-2165	151	23	sp1.87	sp1.87	PROPN
eurjchem-2165	151	24	hybrid	hybrid	NOUN
eurjchem-2165	151	25	.	.	PUNCT
eurjchem-2165	152	1	the	the	DET
eurjchem-2165	152	2	c1n7	c1n7	NUM
eurjchem-2165	152	3	orbital	orbital	NOUN
eurjchem-2165	152	4	with	with	ADP
eurjchem-2165	152	5	1.9828	1.9828	NUM
eurjchem-2165	152	6	electrons	electron	NOUN
eurjchem-2165	152	7	has	have	VERB
eurjchem-2165	152	8	a	a	DET
eurjchem-2165	152	9	42.58	42.58	NUM
eurjchem-2165	152	10	%	%	NOUN
eurjchem-2165	152	11	c1	c1	NOUN
eurjchem-2165	152	12	character	character	NOUN
eurjchem-2165	152	13	in	in	ADP
eurjchem-2165	152	14	a	a	DET
eurjchem-2165	152	15	sp1.88	sp1.88	PROPN
eurjchem-2165	152	16	hybrid	hybrid	NOUN
eurjchem-2165	152	17	and	and	CCONJ
eurjchem-2165	152	18	57.42	57.42	NUM
eurjchem-2165	152	19	%	%	NOUN
eurjchem-2165	152	20	n7	n7	PROPN
eurjchem-2165	152	21	character	character	NOUN
eurjchem-2165	152	22	in	in	ADP
eurjchem-2165	152	23	a	a	DET
eurjchem-2165	152	24	sp1.78	sp1.78	PROPN
eurjchem-2165	152	25	hybrid	hybrid	NOUN
eurjchem-2165	152	26	(	(	PUNCT
eurjchem-2165	152	27	table	table	NOUN
eurjchem-2165	152	28	4	4	NUM
eurjchem-2165	152	29	)	)	PUNCT
eurjchem-2165	152	30	.	.	PUNCT
eurjchem-2165	153	1	the	the	DET
eurjchem-2165	153	2	magnitudes	magnitude	NOUN
eurjchem-2165	153	3	of	of	ADP
eurjchem-2165	153	4	these	these	DET
eurjchem-2165	153	5	coefficients	coefficient	NOUN
eurjchem-2165	153	6	demonstrate	demonstrate	VERB
eurjchem-2165	153	7	the	the	DET
eurjchem-2165	153	8	significance	significance	NOUN
eurjchem-2165	153	9	of	of	ADP
eurjchem-2165	153	10	the	the	DET
eurjchem-2165	153	11	two	two	NUM
eurjchem-2165	153	12	hybrids	hybrid	NOUN
eurjchem-2165	153	13	in	in	ADP
eurjchem-2165	153	14	the	the	DET
eurjchem-2165	153	15	creation	creation	NOUN
eurjchem-2165	153	16	of	of	ADP
eurjchem-2165	153	17	the	the	DET
eurjchem-2165	153	18	bond	bond	NOUN
eurjchem-2165	153	19	.	.	PUNCT
eurjchem-2165	154	1	since	since	SCONJ
eurjchem-2165	154	2	nitrogen	nitrogen	NOUN
eurjchem-2165	154	3	has	have	VERB
eurjchem-2165	154	4	a	a	DET
eurjchem-2165	154	5	higher	high	ADJ
eurjchem-2165	154	6	electronegativity	electronegativity	NOUN
eurjchem-2165	154	7	,	,	PUNCT
eurjchem-2165	154	8	it	it	PRON
eurjchem-2165	154	9	has	have	VERB
eurjchem-2165	154	10	a	a	DET
eurjchem-2165	154	11	higher	high	ADJ
eurjchem-2165	154	12	percentage	percentage	NOUN
eurjchem-2165	154	13	of	of	ADP
eurjchem-2165	154	14	nbo	nbo	PROPN
eurjchem-2165	154	15	in	in	ADP
eurjchem-2165	154	16	the	the	DET
eurjchem-2165	154	17	molecule	molecule	NOUN
eurjchem-2165	154	18	and	and	CCONJ
eurjchem-2165	154	19	therefore	therefore	ADV
eurjchem-2165	154	20	a	a	DET
eurjchem-2165	154	21	higher	high	ADJ
eurjchem-2165	154	22	polarization	polarization	NOUN
eurjchem-2165	154	23	coefficient	coefficient	NOUN
eurjchem-2165	154	24	.	.	PUNCT
eurjchem-2165	155	1	celik	celik	VERB
eurjchem-2165	155	2	and	and	CCONJ
eurjchem-2165	155	3	yurdakul	yurdakul	PROPN
eurjchem-2165	155	4	/	/	SYM
eurjchem-2165	155	5	european	european	ADJ
eurjchem-2165	155	6	journal	journal	PROPN
eurjchem-2165	155	7	of	of	ADP
eurjchem-2165	155	8	chemistry	chemistry	NOUN
eurjchem-2165	155	9	12	12	NUM
eurjchem-2165	155	10	(	(	PUNCT
eurjchem-2165	155	11	4	4	NUM
eurjchem-2165	155	12	)	)	PUNCT
eurjchem-2165	155	13	(	(	PUNCT
eurjchem-2165	155	14	2021	2021	NUM
eurjchem-2165	155	15	)	)	PUNCT
eurjchem-2165	155	16	401	401	NUM
eurjchem-2165	155	17	-	-	SYM
eurjchem-2165	155	18	411	411	NUM
eurjchem-2165	155	19	405	405	NUM
eurjchem-2165	155	20	2021	2021	NUM
eurjchem-2165	155	21	–	–	PUNCT
eurjchem-2165	155	22	european	european	ADJ
eurjchem-2165	155	23	journal	journal	NOUN
eurjchem-2165	155	24	of	of	ADP
eurjchem-2165	155	25	chemistry	chemistry	NOUN
eurjchem-2165	155	26	–	–	PUNCT
eurjchem-2165	155	27	cc	cc	NOUN
eurjchem-2165	155	28	by	by	ADP
eurjchem-2165	155	29	nc	nc	PROPN
eurjchem-2165	155	30	–	–	PUNCT
eurjchem-2165	155	31	doi	doi	PROPN
eurjchem-2165	155	32	:	:	PUNCT
eurjchem-2165	155	33	10.5155	10.5155	NUM
eurjchem-2165	155	34	/	/	SYM
eurjchem-2165	155	35	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	155	36	-	-	PUNCT
eurjchem-2165	155	37	411.2165	411.2165	NUM
eurjchem-2165	155	38	table	table	NOUN
eurjchem-2165	155	39	4	4	NUM
eurjchem-2165	155	40	.	.	PUNCT
eurjchem-2165	156	1	bond	bond	NOUN
eurjchem-2165	156	2	orbital	orbital	ADJ
eurjchem-2165	156	3	analysis	analysis	NOUN
eurjchem-2165	156	4	of	of	ADP
eurjchem-2165	156	5	4	4	NUM
eurjchem-2165	156	6	-	-	PUNCT
eurjchem-2165	156	7	aht	aht	NOUN
eurjchem-2165	156	8	on	on	ADP
eurjchem-2165	156	9	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	156	10	-	-	NOUN
eurjchem-2165	156	11	311++g(d	311++g(d	ADJ
eurjchem-2165	156	12	,	,	PUNCT
eurjchem-2165	156	13	p	p	NOUN
eurjchem-2165	156	14	)	)	PUNCT
eurjchem-2165	156	15	*	*	PUNCT
eurjchem-2165	156	16	.	.	PUNCT
eurjchem-2165	157	1	bond	bond	NOUN
eurjchem-2165	157	2	(	(	PUNCT
eurjchem-2165	157	3	a	a	DET
eurjchem-2165	157	4	-	-	PUNCT
eurjchem-2165	157	5	b	b	NOUN
eurjchem-2165	157	6	)	)	PUNCT
eurjchem-2165	157	7	e	e	NOUN
eurjchem-2165	157	8	d	d	PROPN
eurjchem-2165	157	9	energy	energy	PROPN
eurjchem-2165	157	10	eda	eda	PROPN
eurjchem-2165	157	11	(	(	PUNCT
eurjchem-2165	157	12	%	%	INTJ
eurjchem-2165	157	13	)	)	PUNCT
eurjchem-2165	157	14	edb	edb	NOUN
eurjchem-2165	157	15	(	(	PUNCT
eurjchem-2165	157	16	%	%	INTJ
eurjchem-2165	157	17	)	)	PUNCT
eurjchem-2165	157	18	nbo	nbo	PROPN
eurjchem-2165	157	19	sa	sa	PROPN
eurjchem-2165	157	20	(	(	PUNCT
eurjchem-2165	157	21	%	%	INTJ
eurjchem-2165	157	22	)	)	PUNCT
eurjchem-2165	158	1	pa	pa	PROPN
eurjchem-2165	158	2	(	(	PUNCT
eurjchem-2165	158	3	%	%	INTJ
eurjchem-2165	158	4	)	)	PUNCT
eurjchem-2165	158	5	da	da	NOUN
eurjchem-2165	158	6	(	(	PUNCT
eurjchem-2165	158	7	%	%	INTJ
eurjchem-2165	158	8	)	)	PUNCT
eurjchem-2165	158	9	sb	sb	PROPN
eurjchem-2165	158	10	(	(	PUNCT
eurjchem-2165	158	11	%	%	INTJ
eurjchem-2165	158	12	)	)	PUNCT
eurjchem-2165	159	1	pb	pb	ADP
eurjchem-2165	159	2	(	(	PUNCT
eurjchem-2165	159	3	%	%	INTJ
eurjchem-2165	159	4	)	)	PUNCT
eurjchem-2165	159	5	𝜎𝜎(𝐶𝐶1-𝑁𝑁3	𝜎𝜎(𝐶𝐶1-𝑁𝑁3	NOUN
eurjchem-2165	159	6	)	)	PUNCT
eurjchem-2165	159	7	1.9869	1.9869	NUM
eurjchem-2165	159	8	35.84	35.84	NUM
eurjchem-2165	159	9	64.16	64.16	NUM
eurjchem-2165	159	10	0.5986	0.5986	NUM
eurjchem-2165	159	11	×	×	NOUN
eurjchem-2165	159	12	(	(	PUNCT
eurjchem-2165	159	13	sp2.45	sp2.45	PROPN
eurjchem-2165	159	14	)	)	PUNCT
eurjchem-2165	159	15	+	+	CCONJ
eurjchem-2165	159	16	0.8010	0.8010	NUM
eurjchem-2165	159	17	×	×	NOUN
eurjchem-2165	159	18	(	(	PUNCT
eurjchem-2165	159	19	sp1.87	sp1.87	PROPN
eurjchem-2165	159	20	)	)	PUNCT
eurjchem-2165	159	21	28.93	28.93	NUM
eurjchem-2165	159	22	70.95	70.95	NUM
eurjchem-2165	159	23	34.88	34.88	NUM
eurjchem-2165	159	24	65.08	65.08	NUM
eurjchem-2165	159	25	𝜎𝜎(𝐶𝐶1-𝑁𝑁4	𝜎𝜎(𝐶𝐶1-𝑁𝑁4	NUM
eurjchem-2165	159	26	)	)	PUNCT
eurjchem-2165	159	27	1.9828	1.9828	NUM
eurjchem-2165	159	28	60.74	60.74	NUM
eurjchem-2165	159	29	39.26	39.26	NUM
eurjchem-2165	159	30	0.7794	0.7794	NUM
eurjchem-2165	159	31	×	×	NOUN
eurjchem-2165	159	32	(	(	PUNCT
eurjchem-2165	159	33	sp1.73	sp1.73	PROPN
eurjchem-2165	159	34	)	)	PUNCT
eurjchem-2165	159	35	+	+	NOUN
eurjchem-2165	159	36	0.6266	0.6266	NUM
eurjchem-2165	159	37	×	×	NOUN
eurjchem-2165	159	38	(	(	PUNCT
eurjchem-2165	159	39	sp	sp	NOUN
eurjchem-2165	159	40	)	)	PUNCT
eurjchem-2165	159	41	36.66	36.66	NUM
eurjchem-2165	159	42	63.31	63.31	NUM
eurjchem-2165	159	43	99.94	99.94	NUM
eurjchem-2165	159	44	0.06	0.06	NUM
eurjchem-2165	159	45	𝜎𝜎(𝐶𝐶1-𝑁𝑁7	𝜎𝜎(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	159	46	)	)	PUNCT
eurjchem-2165	159	47	1.9894	1.9894	NUM
eurjchem-2165	159	48	42.58	42.58	NUM
eurjchem-2165	159	49	57.42	57.42	NUM
eurjchem-2165	159	50	0.6525	0.6525	NUM
eurjchem-2165	159	51	×	×	NOUN
eurjchem-2165	159	52	(	(	PUNCT
eurjchem-2165	159	53	sp1.88	sp1.88	PROPN
eurjchem-2165	159	54	)	)	PUNCT
eurjchem-2165	159	55	+	+	NUM
eurjchem-2165	159	56	0.7578	0.7578	NUM
eurjchem-2165	159	57	×	×	NOUN
eurjchem-2165	159	58	(	(	PUNCT
eurjchem-2165	159	59	sp1.78	sp1.78	PROPN
eurjchem-2165	159	60	)	)	PUNCT
eurjchem-2165	159	61	34.64	34.64	NUM
eurjchem-2165	159	62	65.26	65.26	NUM
eurjchem-2165	159	63	35.98	35.98	NUM
eurjchem-2165	159	64	63.90	63.90	NUM
eurjchem-2165	159	65	𝜋𝜋(𝐶𝐶1-𝑁𝑁7	𝜋𝜋(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	159	66	)	)	PUNCT
eurjchem-2165	159	67	1.8896	1.8896	NUM
eurjchem-2165	159	68	42.70	42.70	NUM
eurjchem-2165	159	69	57.30	57.30	NUM
eurjchem-2165	159	70	0.6535	0.6535	NUM
eurjchem-2165	159	71	×	×	NOUN
eurjchem-2165	159	72	(	(	PUNCT
eurjchem-2165	159	73	sp	sp	NOUN
eurjchem-2165	159	74	)	)	PUNCT
eurjchem-2165	159	75	+	+	CCONJ
eurjchem-2165	159	76	0.7570	0.7570	NUM
eurjchem-2165	159	77	×	×	NOUN
eurjchem-2165	159	78	(	(	PUNCT
eurjchem-2165	159	79	sp	sp	NOUN
eurjchem-2165	159	80	)	)	PUNCT
eurjchem-2165	159	81	0.00	0.00	NUM
eurjchem-2165	159	82	99.80	99.80	NUM
eurjchem-2165	159	83	0.00	0.00	NUM
eurjchem-2165	159	84	99.82	99.82	NUM
eurjchem-2165	159	85	𝜎𝜎(𝐶𝐶2-𝑁𝑁3	𝜎𝜎(𝐶𝐶2-𝑁𝑁3	NOUN
eurjchem-2165	159	86	)	)	PUNCT
eurjchem-2165	159	87	1.9890	1.9890	NUM
eurjchem-2165	159	88	35.94	35.94	NUM
eurjchem-2165	159	89	64.06	64.06	NUM
eurjchem-2165	159	90	0.5995	0.5995	NUM
eurjchem-2165	159	91	×	×	NOUN
eurjchem-2165	159	92	(	(	PUNCT
eurjchem-2165	159	93	sp2.45	sp2.45	PROPN
eurjchem-2165	159	94	)	)	PUNCT
eurjchem-2165	160	1	+	+	NUM
eurjchem-2165	160	2	0.8004	0.8004	NUM
eurjchem-2165	160	3	×	×	NOUN
eurjchem-2165	160	4	(	(	PUNCT
eurjchem-2165	160	5	sp1.83	sp1.83	PROPN
eurjchem-2165	160	6	)	)	PUNCT
eurjchem-2165	160	7	28.95	28.95	NUM
eurjchem-2165	160	8	70.93	70.93	NUM
eurjchem-2165	160	9	35.29	35.29	NUM
eurjchem-2165	160	10	64.67	64.67	NUM
eurjchem-2165	160	11	𝜎𝜎(𝐶𝐶2-𝑁𝑁5	𝜎𝜎(𝐶𝐶2-𝑁𝑁5	NUM
eurjchem-2165	160	12	)	)	PUNCT
eurjchem-2165	160	13	1.9833	1.9833	NUM
eurjchem-2165	160	14	60.31	60.31	NUM
eurjchem-2165	160	15	39.69	39.69	NUM
eurjchem-2165	160	16	0.7766	0.7766	NUM
eurjchem-2165	160	17	×	×	NOUN
eurjchem-2165	160	18	(	(	PUNCT
eurjchem-2165	160	19	sp1.75	sp1.75	ADJ
eurjchem-2165	160	20	)	)	PUNCT
eurjchem-2165	160	21	+	+	CCONJ
eurjchem-2165	160	22	0.6300	0.6300	NUM
eurjchem-2165	160	23	×	×	NOUN
eurjchem-2165	160	24	(	(	PUNCT
eurjchem-2165	160	25	sp	sp	NOUN
eurjchem-2165	160	26	)	)	PUNCT
eurjchem-2165	160	27	36.33	36.33	NUM
eurjchem-2165	160	28	63.64	63.64	NUM
eurjchem-2165	160	29	99.94	99.94	NUM
eurjchem-2165	160	30	0.06	0.06	NUM
eurjchem-2165	160	31	𝜎𝜎(𝐶𝐶2-𝑁𝑁6	𝜎𝜎(𝐶𝐶2-𝑁𝑁6	NUM
eurjchem-2165	160	32	)	)	PUNCT
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eurjchem-2165	162	117	)	)	PUNCT
eurjchem-2165	162	118	0.0102	0.0102	NUM
eurjchem-2165	162	119	31.60	31.60	NUM
eurjchem-2165	162	120	68.40	68.40	NUM
eurjchem-2165	162	121	0.5622	0.5622	NUM
eurjchem-2165	162	122	×	×	NOUN
eurjchem-2165	162	123	(	(	PUNCT
eurjchem-2165	162	124	sp2.74)-0.8270	sp2.74)-0.8270	PROPN
eurjchem-2165	162	125	×	×	PROPN
eurjchem-2165	162	126	(	(	PUNCT
eurjchem-2165	162	127	sp	sp	NOUN
eurjchem-2165	162	128	)	)	PUNCT
eurjchem-2165	162	129	26.69	26.69	NUM
eurjchem-2165	162	130	73.22	73.22	NUM
eurjchem-2165	162	131	99.93	99.93	NUM
eurjchem-2165	162	132	0.07	0.07	NUM
eurjchem-2165	162	133	*	*	PUNCT
eurjchem-2165	162	134	ed	ed	NOUN
eurjchem-2165	162	135	:	:	PUNCT
eurjchem-2165	162	136	occupancy	occupancy	NOUN
eurjchem-2165	162	137	,	,	PUNCT
eurjchem-2165	162	138	eda	eda	PROPN
eurjchem-2165	162	139	,	,	PUNCT
eurjchem-2165	162	140	edb	edb	VERB
eurjchem-2165	162	141	:	:	PUNCT
eurjchem-2165	162	142	percent	percent	NOUN
eurjchem-2165	162	143	contribution	contribution	NOUN
eurjchem-2165	162	144	of	of	ADP
eurjchem-2165	162	145	occupancy	occupancy	NOUN
eurjchem-2165	162	146	from	from	ADP
eurjchem-2165	162	147	a	a	DET
eurjchem-2165	162	148	and	and	CCONJ
eurjchem-2165	162	149	b	b	NOUN
eurjchem-2165	162	150	atoms	atom	NOUN
eurjchem-2165	162	151	,	,	PUNCT
eurjchem-2165	162	152	nbo	nbo	INTJ
eurjchem-2165	162	153	:	:	PUNCT
eurjchem-2165	162	154	hybrids	hybrid	NOUN
eurjchem-2165	162	155	,	,	PUNCT
eurjchem-2165	162	156	sa	sa	PROPN
eurjchem-2165	162	157	,	,	PUNCT
eurjchem-2165	162	158	pa	pa	PROPN
eurjchem-2165	162	159	,	,	PUNCT
eurjchem-2165	162	160	sb	sb	PROPN
eurjchem-2165	162	161	,	,	PUNCT
eurjchem-2165	162	162	pb	pb	ADP
eurjchem-2165	162	163	percentage	percentage	NOUN
eurjchem-2165	162	164	s	s	NOUN
eurjchem-2165	162	165	-	-	NOUN
eurjchem-2165	162	166	character	character	NOUN
eurjchem-2165	162	167	,	,	PUNCT
eurjchem-2165	162	168	p	p	NOUN
eurjchem-2165	162	169	-	-	PUNCT
eurjchem-2165	162	170	character	character	NOUN
eurjchem-2165	162	171	,	,	PUNCT
eurjchem-2165	162	172	d	d	NOUN
eurjchem-2165	162	173	-	-	PUNCT
eurjchem-2165	162	174	character	character	VERB
eurjchem-2165	162	175	each	each	DET
eurjchem-2165	162	176	atom	atom	NOUN
eurjchem-2165	162	177	.	.	PUNCT
eurjchem-2165	162	178	table	table	NOUN
eurjchem-2165	162	179	5	5	NUM
eurjchem-2165	162	180	.	.	PUNCT
eurjchem-2165	163	1	the	the	DET
eurjchem-2165	163	2	nho	nho	NOUN
eurjchem-2165	163	3	data	datum	NOUN
eurjchem-2165	163	4	obtained	obtain	VERB
eurjchem-2165	163	5	at	at	ADP
eurjchem-2165	163	6	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	163	7	-	-	NOUN
eurjchem-2165	163	8	311++g(d	311++g(d	ADJ
eurjchem-2165	163	9	,	,	PUNCT
eurjchem-2165	163	10	p	p	NOUN
eurjchem-2165	163	11	)	)	PUNCT
eurjchem-2165	163	12	level	level	NOUN
eurjchem-2165	163	13	of	of	ADP
eurjchem-2165	163	14	theory	theory	NOUN
eurjchem-2165	163	15	for	for	ADP
eurjchem-2165	163	16	4	4	NUM
eurjchem-2165	163	17	-	-	PUNCT
eurjchem-2165	163	18	aht	aht	NOUN
eurjchem-2165	163	19	,	,	PUNCT
eurjchem-2165	163	20	which	which	PRON
eurjchem-2165	163	21	include	include	VERB
eurjchem-2165	163	22	nho	nho	NOUN
eurjchem-2165	163	23	directionally	directionally	ADV
eurjchem-2165	163	24	and	and	CCONJ
eurjchem-2165	163	25	bending	bend	VERB
eurjchem-2165	163	26	angles	angle	NOUN
eurjchem-2165	163	27	(	(	PUNCT
eurjchem-2165	163	28	deviations	deviation	NOUN
eurjchem-2165	163	29	from	from	ADP
eurjchem-2165	163	30	line	line	NOUN
eurjchem-2165	163	31	of	of	ADP
eurjchem-2165	163	32	nuclear	nuclear	ADJ
eurjchem-2165	163	33	centers	center	NOUN
eurjchem-2165	163	34	)	)	PUNCT
eurjchem-2165	163	35	*	*	PUNCT
eurjchem-2165	163	36	.	.	PUNCT
eurjchem-2165	164	1	nbo	nbo	PROPN
eurjchem-2165	164	2	line	line	NOUN
eurjchem-2165	164	3	of	of	ADP
eurjchem-2165	164	4	centers	center	NOUN
eurjchem-2165	164	5	hybrid	hybrid	VERB
eurjchem-2165	164	6	1	1	NUM
eurjchem-2165	164	7	hybrid	hybrid	NOUN
eurjchem-2165	164	8	2	2	NUM
eurjchem-2165	164	9	θ	θ	PROPN
eurjchem-2165	164	10	φ	φ	PROPN
eurjchem-2165	164	11	θ	θ	PROPN
eurjchem-2165	164	12	φ	φ	PROPN
eurjchem-2165	164	13	dev	dev	PROPN
eurjchem-2165	164	14	.	.	PUNCT
eurjchem-2165	165	1	θ	θ	PROPN
eurjchem-2165	165	2	φ	φ	PROPN
eurjchem-2165	165	3	dev	dev	PROPN
eurjchem-2165	165	4	.	.	PUNCT
eurjchem-2165	166	1	𝜋𝜋(𝐶𝐶1-𝑁𝑁3	𝜋𝜋(𝐶𝐶1-𝑁𝑁3	PROPN
eurjchem-2165	166	2	)	)	PUNCT
eurjchem-2165	166	3	90.0	90.0	NUM
eurjchem-2165	166	4	51.2	51.2	NUM
eurjchem-2165	166	5	90.0	90.0	NUM
eurjchem-2165	166	6	49.4	49.4	NUM
eurjchem-2165	166	7	1.8	1.8	NUM
eurjchem-2165	166	8	90.0	90.0	NUM
eurjchem-2165	166	9	238.5	238.5	NUM
eurjchem-2165	166	10	7.3	7.3	NUM
eurjchem-2165	166	11	𝜋𝜋(𝐶𝐶1-𝑁𝑁7	𝜋𝜋(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	166	12	)	)	PUNCT
eurjchem-2165	166	13	90.0	90.0	NUM
eurjchem-2165	166	14	161.6	161.6	NUM
eurjchem-2165	166	15	90.0	90.0	NUM
eurjchem-2165	166	16	339.5	339.5	NUM
eurjchem-2165	166	17	2.0	2.0	NUM
eurjchem-2165	166	18	𝜎𝜎(𝐶𝐶1-𝑁𝑁7	𝜎𝜎(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	166	19	)	)	PUNCT
eurjchem-2165	167	1	90.0	90.0	NUM
eurjchem-2165	167	2	161.6	161.6	NUM
eurjchem-2165	167	3	0	0	NUM
eurjchem-2165	167	4	0.0	0.0	NUM
eurjchem-2165	167	5	90.0	90.0	NUM
eurjchem-2165	167	6	0.0	0.0	NUM
eurjchem-2165	167	7	0.0	0.0	NUM
eurjchem-2165	167	8	90.0	90.0	NUM
eurjchem-2165	167	9	𝜋𝜋(𝐶𝐶2-𝑁𝑁3	𝜋𝜋(𝐶𝐶2-𝑁𝑁3	NUM
eurjchem-2165	167	10	)	)	PUNCT
eurjchem-2165	167	11	90.0	90.0	NUM
eurjchem-2165	167	12	306.6	306.6	NUM
eurjchem-2165	167	13	90.0	90.0	NUM
eurjchem-2165	167	14	309.8	309.8	NUM
eurjchem-2165	167	15	3.2	3.2	NUM
eurjchem-2165	167	16	90.0	90.0	NUM
eurjchem-2165	167	17	118.0	118.0	NUM
eurjchem-2165	167	18	8.6	8.6	NUM
eurjchem-2165	167	19	𝜋𝜋(𝐶𝐶2-𝑁𝑁5	𝜋𝜋(𝐶𝐶2-𝑁𝑁5	NUM
eurjchem-2165	167	20	)	)	PUNCT
eurjchem-2165	167	21	90.0	90.0	NUM
eurjchem-2165	167	22	70.0	70.0	NUM
eurjchem-2165	167	23	90.0	90.0	NUM
eurjchem-2165	167	24	69.0	69.0	NUM
eurjchem-2165	167	25	1.1	1.1	NUM
eurjchem-2165	167	26	𝜋𝜋(𝐶𝐶2-𝑁𝑁6	𝜋𝜋(𝐶𝐶2-𝑁𝑁6	NUM
eurjchem-2165	167	27	)	)	PUNCT
eurjchem-2165	167	28	90.0	90.0	NUM
eurjchem-2165	167	29	196.5	196.5	NUM
eurjchem-2165	167	30	90.0	90.0	NUM
eurjchem-2165	167	31	18.5	18.5	NUM
eurjchem-2165	167	32	2.1	2.1	NUM
eurjchem-2165	167	33	𝜎𝜎(𝐶𝐶2-𝑁𝑁6	𝜎𝜎(𝐶𝐶2-𝑁𝑁6	NUM
eurjchem-2165	167	34	)	)	PUNCT
eurjchem-2165	167	35	90.0	90.0	NUM
eurjchem-2165	167	36	196.5	196.5	NUM
eurjchem-2165	167	37	0.0	0.0	NUM
eurjchem-2165	167	38	0.0	0.0	NUM
eurjchem-2165	167	39	90.0	90.0	NUM
eurjchem-2165	167	40	0.0	0.0	NUM
eurjchem-2165	167	41	0.0	0.0	NUM
eurjchem-2165	167	42	90.0	90.0	NUM
eurjchem-2165	167	43	𝜋𝜋(𝑁𝑁3-𝑁𝑁8	𝜋𝜋(𝑁𝑁3-𝑁𝑁8	NUM
eurjchem-2165	167	44	)	)	PUNCT
eurjchem-2165	167	45	90.0	90.0	NUM
eurjchem-2165	167	46	356.1	356.1	NUM
eurjchem-2165	167	47	90.0	90.0	NUM
eurjchem-2165	167	48	358.8	358.8	NUM
eurjchem-2165	167	49	2.7	2.7	NUM
eurjchem-2165	167	50	𝜂𝜂(𝑁𝑁3	𝜂𝜂(𝑁𝑁3	NOUN
eurjchem-2165	167	51	)	)	PUNCT
eurjchem-2165	167	52	0.0	0.0	NUM
eurjchem-2165	167	53	0.0	0.0	NUM
eurjchem-2165	167	54	𝜋𝜋(𝑁𝑁6	𝜋𝜋(𝑁𝑁6	NUM
eurjchem-2165	167	55	)	)	PUNCT
eurjchem-2165	167	56	90.0	90.0	NUM
eurjchem-2165	167	57	147.5	147.5	NUM
eurjchem-2165	167	58	𝜋𝜋(𝑁𝑁7	𝜋𝜋(𝑁𝑁7	NOUN
eurjchem-2165	167	59	)	)	PUNCT
eurjchem-2165	167	60	90.0	90.0	NUM
eurjchem-2165	167	61	210.3	210.3	NUM
eurjchem-2165	167	62	𝜋𝜋(𝑁𝑁8	𝜋𝜋(𝑁𝑁8	PROPN
eurjchem-2165	167	63	)	)	PUNCT
eurjchem-2165	167	64	90.0	90.0	NUM
eurjchem-2165	167	65	283.6	283.6	NUM
eurjchem-2165	167	66	𝜎𝜎∗(𝐶𝐶1-𝑁𝑁7	𝜎𝜎∗(𝐶𝐶1-𝑁𝑁7	NOUN
eurjchem-2165	167	67	)	)	PUNCT
eurjchem-2165	167	68	90.0	90.0	NUM
eurjchem-2165	167	69	161.6	161.6	NUM
eurjchem-2165	167	70	0.0	0.0	NUM
eurjchem-2165	167	71	0.0	0.0	NUM
eurjchem-2165	167	72	90.0	90.0	NUM
eurjchem-2165	167	73	0.0	0.0	NUM
eurjchem-2165	167	74	0.0	0.0	NUM
eurjchem-2165	167	75	90.0	90.0	NUM
eurjchem-2165	167	76	𝜎𝜎∗(𝐶𝐶2-𝑁𝑁6	𝜎𝜎∗(𝐶𝐶2-𝑁𝑁6	NUM
eurjchem-2165	167	77	)	)	PUNCT
eurjchem-2165	167	78	90.0	90.0	NUM
eurjchem-2165	167	79	196.5	196.5	NUM
eurjchem-2165	167	80	0.0	0.0	NUM
eurjchem-2165	167	81	0.0	0.0	NUM
eurjchem-2165	167	82	90.0	90.0	NUM
eurjchem-2165	167	83	0.0	0.0	NUM
eurjchem-2165	167	84	0.0	0.0	NUM
eurjchem-2165	167	85	90.0	90.0	NUM
eurjchem-2165	167	86	*	*	SYM
eurjchem-2165	167	87	θ	θ	PROPN
eurjchem-2165	167	88	and	and	CCONJ
eurjchem-2165	167	89	φ	φ	NUM
eurjchem-2165	167	90	spherical	spherical	ADJ
eurjchem-2165	167	91	polar	polar	ADJ
eurjchem-2165	167	92	angles	angle	NOUN
eurjchem-2165	167	93	.	.	PUNCT
eurjchem-2165	168	1	dev	dev	PROPN
eurjchem-2165	168	2	:	:	PUNCT
eurjchem-2165	168	3	the	the	DET
eurjchem-2165	168	4	deviation	deviation	NOUN
eurjchem-2165	168	5	angle	angle	NOUN
eurjchem-2165	168	6	from	from	ADP
eurjchem-2165	168	7	line	line	NOUN
eurjchem-2165	168	8	of	of	ADP
eurjchem-2165	168	9	the	the	DET
eurjchem-2165	168	10	centers	center	NOUN
eurjchem-2165	168	11	between	between	ADP
eurjchem-2165	168	12	the	the	DET
eurjchem-2165	168	13	bonded	bond	VERB
eurjchem-2165	168	14	nuclei	nuclei	PROPN
eurjchem-2165	168	15	.	.	PUNCT
eurjchem-2165	169	1	natural	natural	ADJ
eurjchem-2165	169	2	hybrid	hybrid	ADJ
eurjchem-2165	169	3	orbitals	orbital	NOUN
eurjchem-2165	169	4	(	(	PUNCT
eurjchem-2165	169	5	nhos	nhos	NOUN
eurjchem-2165	169	6	)	)	PUNCT
eurjchem-2165	169	7	are	be	AUX
eurjchem-2165	169	8	the	the	DET
eurjchem-2165	169	9	product	product	NOUN
eurjchem-2165	169	10	of	of	ADP
eurjchem-2165	169	11	unitary	unitary	ADJ
eurjchem-2165	169	12	transformation	transformation	NOUN
eurjchem-2165	169	13	of	of	ADP
eurjchem-2165	169	14	a	a	DET
eurjchem-2165	169	15	symmetrically	symmetrically	ADV
eurjchem-2165	169	16	orthogonalized	orthogonalize	VERB
eurjchem-2165	169	17	hybrid	hybrid	ADJ
eurjchem-2165	169	18	orbital	orbital	NOUN
eurjchem-2165	169	19	based	base	VERB
eurjchem-2165	169	20	on	on	ADP
eurjchem-2165	169	21	a	a	DET
eurjchem-2165	169	22	single	single	ADJ
eurjchem-2165	169	23	atom	atom	NOUN
eurjchem-2165	169	24	into	into	ADP
eurjchem-2165	169	25	a	a	DET
eurjchem-2165	169	26	regular	regular	ADJ
eurjchem-2165	169	27	atomic	atomic	ADJ
eurjchem-2165	169	28	orbital	orbital	NOUN
eurjchem-2165	169	29	(	(	PUNCT
eurjchem-2165	169	30	nao	nao	NOUN
eurjchem-2165	169	31	)	)	PUNCT
eurjchem-2165	169	32	.	.	PUNCT
eurjchem-2165	170	1	in	in	ADP
eurjchem-2165	170	2	the	the	DET
eurjchem-2165	170	3	simple	simple	ADJ
eurjchem-2165	170	4	bond	bond	NOUN
eurjchem-2165	170	5	orbital	orbital	ADJ
eurjchem-2165	170	6	picture	picture	NOUN
eurjchem-2165	170	7	,	,	PUNCT
eurjchem-2165	170	8	an	an	DET
eurjchem-2165	170	9	nbo	nbo	PROPN
eurjchem-2165	170	10	is	be	AUX
eurjchem-2165	170	11	an	an	DET
eurjchem-2165	170	12	orbital	orbital	NOUN
eurjchem-2165	170	13	formed	form	VERB
eurjchem-2165	170	14	from	from	ADP
eurjchem-2165	170	15	nhos	nhos	PROPN
eurjchem-2165	170	16	.	.	PUNCT
eurjchem-2165	171	1	the	the	DET
eurjchem-2165	171	2	nbo	nbo	PROPN
eurjchem-2165	171	3	for	for	ADP
eurjchem-2165	171	4	a	a	DET
eurjchem-2165	171	5	localized	localize	VERB
eurjchem-2165	171	6	σ	σ	NOUN
eurjchem-2165	171	7	-	-	PUNCT
eurjchem-2165	171	8	bond	bond	NOUN
eurjchem-2165	171	9	between	between	ADP
eurjchem-2165	171	10	atoms	atom	NOUN
eurjchem-2165	171	11	a	a	PRON
eurjchem-2165	171	12	and	and	CCONJ
eurjchem-2165	171	13	b	b	NOUN
eurjchem-2165	171	14	,	,	PUNCT
eurjchem-2165	171	15	is	be	AUX
eurjchem-2165	171	16	defined	define	VERB
eurjchem-2165	171	17	as	as	ADP
eurjchem-2165	171	18	:	:	PUNCT
eurjchem-2165	171	19	𝜎𝜎𝐴𝐴𝐴𝐴	𝜎𝜎𝐴𝐴𝐴𝐴	ADV
eurjchem-2165	171	20	=	=	SYM
eurjchem-2165	171	21	𝑐𝑐𝐴𝐴ℎ𝐴𝐴	𝑐𝑐𝐴𝐴ℎ𝐴𝐴	PROPN
eurjchem-2165	171	22	+	+	X
eurjchem-2165	171	23	𝑐𝑐𝐴𝐴ℎ𝐴𝐴𝐴𝐴	𝑐𝑐𝐴𝐴ℎ𝐴𝐴𝐴𝐴	PROPN
eurjchem-2165	171	24	(	(	PUNCT
eurjchem-2165	171	25	3	3	NUM
eurjchem-2165	171	26	)	)	PUNCT
eurjchem-2165	171	27	where	where	SCONJ
eurjchem-2165	171	28	ha	ha	INTJ
eurjchem-2165	171	29	and	and	CCONJ
eurjchem-2165	171	30	hb	hb	PROPN
eurjchem-2165	171	31	are	be	AUX
eurjchem-2165	171	32	the	the	DET
eurjchem-2165	171	33	natural	natural	ADJ
eurjchem-2165	171	34	hybrids	hybrid	NOUN
eurjchem-2165	171	35	centred	centre	VERB
eurjchem-2165	171	36	on	on	ADP
eurjchem-2165	171	37	atoms	atom	NOUN
eurjchem-2165	171	38	a	a	PRON
eurjchem-2165	171	39	and	and	CCONJ
eurjchem-2165	171	40	b	b	NOUN
eurjchem-2165	171	41	and	and	CCONJ
eurjchem-2165	171	42	ca	ca	PROPN
eurjchem-2165	171	43	and	and	CCONJ
eurjchem-2165	171	44	cb	cb	PROPN
eurjchem-2165	171	45	are	be	AUX
eurjchem-2165	171	46	the	the	DET
eurjchem-2165	171	47	polarization	polarization	NOUN
eurjchem-2165	171	48	coefficients	coefficient	NOUN
eurjchem-2165	171	49	for	for	ADP
eurjchem-2165	171	50	atoms	atom	NOUN
eurjchem-2165	171	51	a	a	PRON
eurjchem-2165	171	52	and	and	CCONJ
eurjchem-2165	171	53	b.	b.	X
eurjchem-2165	171	54	the	the	DET
eurjchem-2165	171	55	spherical	spherical	ADJ
eurjchem-2165	171	56	polar	polar	ADJ
eurjchem-2165	171	57	angles	angle	NOUN
eurjchem-2165	171	58	teta	teta	PROPN
eurjchem-2165	171	59	(	(	PUNCT
eurjchem-2165	171	60	θ	θ	NOUN
eurjchem-2165	171	61	)	)	PUNCT
eurjchem-2165	171	62	and	and	CCONJ
eurjchem-2165	171	63	phi	phi	NOUN
eurjchem-2165	171	64	(	(	PUNCT
eurjchem-2165	171	65	φ	φ	NOUN
eurjchem-2165	171	66	)	)	PUNCT
eurjchem-2165	171	67	from	from	ADP
eurjchem-2165	171	68	the	the	DET
eurjchem-2165	171	69	nucleus	nucleus	NOUN
eurjchem-2165	171	70	,	,	PUNCT
eurjchem-2165	171	71	as	as	ADV
eurjchem-2165	171	72	well	well	ADV
eurjchem-2165	171	73	as	as	ADP
eurjchem-2165	171	74	the	the	DET
eurjchem-2165	171	75	deviation	deviation	NOUN
eurjchem-2165	171	76	angle	angle	NOUN
eurjchem-2165	171	77	dev	dev	NOUN
eurjchem-2165	171	78	from	from	ADP
eurjchem-2165	171	79	the	the	DET
eurjchem-2165	171	80	line	line	NOUN
eurjchem-2165	171	81	connecting	connect	VERB
eurjchem-2165	171	82	the	the	DET
eurjchem-2165	171	83	bonded	bond	VERB
eurjchem-2165	171	84	nuclei	nuclei	PROPN
eurjchem-2165	171	85	,	,	PUNCT
eurjchem-2165	171	86	determine	determine	VERB
eurjchem-2165	171	87	the	the	DET
eurjchem-2165	171	88	position	position	NOUN
eurjchem-2165	171	89	of	of	ADP
eurjchem-2165	171	90	each	each	DET
eurjchem-2165	171	91	hybrid	hybrid	NOUN
eurjchem-2165	171	92	.	.	PUNCT
eurjchem-2165	172	1	generally	generally	ADV
eurjchem-2165	172	2	,	,	PUNCT
eurjchem-2165	172	3	for	for	ADP
eurjchem-2165	172	4	the	the	DET
eurjchem-2165	172	5	spλ	spλ	NOUN
eurjchem-2165	172	6	dμ	dμ	ADJ
eurjchem-2165	172	7	hybrids	hybrid	NOUN
eurjchem-2165	172	8	,	,	PUNCT
eurjchem-2165	172	9	the	the	DET
eurjchem-2165	172	10	hybrid	hybrid	ADJ
eurjchem-2165	172	11	orientation	orientation	NOUN
eurjchem-2165	172	12	is	be	AUX
eurjchem-2165	172	13	numerically	numerically	ADV
eurjchem-2165	172	14	calculated	calculate	VERB
eurjchem-2165	172	15	to	to	PART
eurjchem-2165	172	16	equate	equate	VERB
eurjchem-2165	172	17	to	to	ADP
eurjchem-2165	172	18	the	the	DET
eurjchem-2165	172	19	highest	high	ADJ
eurjchem-2165	172	20	angular	angular	ADJ
eurjchem-2165	172	21	amplitude	amplitude	NOUN
eurjchem-2165	172	22	.	.	PUNCT
eurjchem-2165	173	1	it	it	PRON
eurjchem-2165	173	2	is	be	AUX
eurjchem-2165	173	3	then	then	ADV
eurjchem-2165	173	4	compared	compare	VERB
eurjchem-2165	173	5	to	to	ADP
eurjchem-2165	173	6	the	the	DET
eurjchem-2165	173	7	direction	direction	NOUN
eurjchem-2165	173	8	of	of	ADP
eurjchem-2165	173	9	the	the	DET
eurjchem-2165	173	10	internuclear	internuclear	ADJ
eurjchem-2165	173	11	axis	axis	NOUN
eurjchem-2165	173	12	to	to	PART
eurjchem-2165	173	13	calculate	calculate	VERB
eurjchem-2165	173	14	the	the	DET
eurjchem-2165	173	15	degree	degree	NOUN
eurjchem-2165	173	16	of	of	ADP
eurjchem-2165	173	17	bending	bend	VERB
eurjchem-2165	173	18	in	in	ADP
eurjchem-2165	173	19	the	the	DET
eurjchem-2165	173	20	bond	bond	NOUN
eurjchem-2165	173	21	as	as	ADP
eurjchem-2165	173	22	the	the	DET
eurjchem-2165	173	23	deviation	deviation	NOUN
eurjchem-2165	173	24	angle	angle	NOUN
eurjchem-2165	173	25	between	between	ADP
eurjchem-2165	173	26	them	they	PRON
eurjchem-2165	173	27	.	.	PUNCT
eurjchem-2165	174	1	in	in	ADP
eurjchem-2165	174	2	terms	term	NOUN
eurjchem-2165	174	3	of	of	ADP
eurjchem-2165	174	4	the	the	DET
eurjchem-2165	174	5	4	4	NUM
eurjchem-2165	174	6	-	-	PUNCT
eurjchem-2165	174	7	aht	aht	NOUN
eurjchem-2165	174	8	molecule	molecule	NOUN
eurjchem-2165	174	9	,	,	PUNCT
eurjchem-2165	174	10	the	the	DET
eurjchem-2165	174	11	nho	nho	NOUN
eurjchem-2165	174	12	of	of	ADP
eurjchem-2165	174	13	the	the	DET
eurjchem-2165	174	14	(	(	PUNCT
eurjchem-2165	174	15	c	c	NOUN
eurjchem-2165	174	16	-	-	PUNCT
eurjchem-2165	174	17	n	n	CCONJ
eurjchem-2165	174	18	)	)	PUNCT
eurjchem-2165	174	19	bond	bond	NOUN
eurjchem-2165	174	20	is	be	AUX
eurjchem-2165	174	21	more	more	ADV
eurjchem-2165	174	22	bent	bent	ADJ
eurjchem-2165	174	23	away	away	ADV
eurjchem-2165	174	24	from	from	ADP
eurjchem-2165	174	25	the	the	DET
eurjchem-2165	174	26	line	line	NOUN
eurjchem-2165	174	27	of	of	ADP
eurjchem-2165	174	28	c1n7	c1n7	PROPN
eurjchem-2165	174	29	,	,	PUNCT
eurjchem-2165	174	30	c2	c2	PROPN
eurjchem-2165	174	31	-	-	PUNCT
eurjchem-2165	174	32	n6	n6	PROPN
eurjchem-2165	174	33	centres	centre	NOUN
eurjchem-2165	174	34	by	by	ADP
eurjchem-2165	174	35	90	90	NUM
eurjchem-2165	174	36	°	°	NOUN
eurjchem-2165	174	37	as	as	ADP
eurjchem-2165	174	38	a	a	DET
eurjchem-2165	174	39	result	result	NOUN
eurjchem-2165	174	40	of	of	ADP
eurjchem-2165	174	41	the	the	DET
eurjchem-2165	174	42	conjugative	conjugative	ADJ
eurjchem-2165	174	43	effect	effect	NOUN
eurjchem-2165	174	44	of	of	ADP
eurjchem-2165	174	45	strong	strong	ADJ
eurjchem-2165	174	46	charge	charge	NOUN
eurjchem-2165	174	47	transfer	transfer	NOUN
eurjchem-2165	174	48	and	and	CCONJ
eurjchem-2165	174	49	steric	steric	ADJ
eurjchem-2165	174	50	effect	effect	NOUN
eurjchem-2165	174	51	,	,	PUNCT
eurjchem-2165	174	52	while	while	SCONJ
eurjchem-2165	174	53	c1	c1	NOUN
eurjchem-2165	174	54	-	-	PUNCT
eurjchem-2165	174	55	n3	n3	NOUN
eurjchem-2165	174	56	,	,	PUNCT
eurjchem-2165	174	57	and	and	CCONJ
eurjchem-2165	174	58	c2	c2	PROPN
eurjchem-2165	174	59	-	-	PUNCT
eurjchem-2165	174	60	n3	n3	PROPN
eurjchem-2165	174	61	centres	centre	NOUN
eurjchem-2165	174	62	deviate	deviate	VERB
eurjchem-2165	174	63	by	by	ADP
eurjchem-2165	174	64	7.3	7.3	NUM
eurjchem-2165	174	65	and	and	CCONJ
eurjchem-2165	174	66	8.6	8.6	NUM
eurjchem-2165	174	67	°	°	NOUN
eurjchem-2165	174	68	,	,	PUNCT
eurjchem-2165	174	69	respectively	respectively	ADV
eurjchem-2165	174	70	.	.	PUNCT
eurjchem-2165	175	1	a	a	DET
eurjchem-2165	175	2	little	little	ADV
eurjchem-2165	175	3	lower	low	ADJ
eurjchem-2165	175	4	bending	bend	VERB
eurjchem-2165	175	5	effect	effect	NOUN
eurjchem-2165	175	6	of	of	ADP
eurjchem-2165	175	7	2.0	2.0	NUM
eurjchem-2165	175	8	°	°	NOUN
eurjchem-2165	175	9	is	be	AUX
eurjchem-2165	175	10	also	also	ADV
eurjchem-2165	175	11	noticed	notice	VERB
eurjchem-2165	175	12	on	on	ADP
eurjchem-2165	175	13	the	the	DET
eurjchem-2165	175	14	π(c1	π(c1	PROPN
eurjchem-2165	175	15	-	-	PUNCT
eurjchem-2165	175	16	n7	n7	PROPN
eurjchem-2165	175	17	)	)	PUNCT
eurjchem-2165	175	18	,	,	PUNCT
eurjchem-2165	175	19	π(c2	π(c2	PROPN
eurjchem-2165	175	20	-	-	PUNCT
eurjchem-2165	175	21	n6	n6	NOUN
eurjchem-2165	175	22	)	)	PUNCT
eurjchem-2165	175	23	title	title	NOUN
eurjchem-2165	175	24	molecule	molecule	NOUN
eurjchem-2165	175	25	.	.	PUNCT
eurjchem-2165	176	1	the	the	DET
eurjchem-2165	176	2	critical	critical	ADJ
eurjchem-2165	176	3	data	datum	NOUN
eurjchem-2165	176	4	collected	collect	VERB
eurjchem-2165	176	5	from	from	ADP
eurjchem-2165	176	6	table	table	NOUN
eurjchem-2165	176	7	5	5	NUM
eurjchem-2165	176	8	can	can	AUX
eurjchem-2165	176	9	be	be	AUX
eurjchem-2165	176	10	used	use	VERB
eurjchem-2165	176	11	to	to	PART
eurjchem-2165	176	12	predict	predict	VERB
eurjchem-2165	176	13	the	the	DET
eurjchem-2165	176	14	course	course	NOUN
eurjchem-2165	176	15	of	of	ADP
eurjchem-2165	176	16	geometry	geometry	NOUN
eurjchem-2165	176	17	shifts	shift	NOUN
eurjchem-2165	176	18	caused	cause	VERB
eurjchem-2165	176	19	by	by	ADP
eurjchem-2165	176	20	geometrical	geometrical	ADJ
eurjchem-2165	176	21	optimization	optimization	NOUN
eurjchem-2165	176	22	.	.	PUNCT
eurjchem-2165	177	1	3.4	3.4	NUM
eurjchem-2165	177	2	.	.	PUNCT
eurjchem-2165	177	3	electronic	electronic	ADJ
eurjchem-2165	177	4	properties	property	NOUN
eurjchem-2165	177	5	3.4.1	3.4.1	NUM
eurjchem-2165	177	6	.	.	PUNCT
eurjchem-2165	178	1	uv	uv	NOUN
eurjchem-2165	178	2	-	-	PUNCT
eurjchem-2165	178	3	visible	visible	ADJ
eurjchem-2165	178	4	spectral	spectral	ADJ
eurjchem-2165	178	5	analysis	analysis	NOUN
eurjchem-2165	178	6	the	the	DET
eurjchem-2165	178	7	theoretical	theoretical	ADJ
eurjchem-2165	178	8	uv	uv	NOUN
eurjchem-2165	178	9	-	-	PUNCT
eurjchem-2165	178	10	visible	visible	ADJ
eurjchem-2165	178	11	spectrum	spectrum	NOUN
eurjchem-2165	178	12	of	of	ADP
eurjchem-2165	178	13	the	the	DET
eurjchem-2165	178	14	title	title	NOUN
eurjchem-2165	178	15	molecule	molecule	NOUN
eurjchem-2165	178	16	in	in	ADP
eurjchem-2165	178	17	dmso	dmso	NOUN
eurjchem-2165	178	18	was	be	AUX
eurjchem-2165	178	19	calculated	calculate	VERB
eurjchem-2165	178	20	by	by	ADP
eurjchem-2165	178	21	using	use	VERB
eurjchem-2165	178	22	the	the	DET
eurjchem-2165	178	23	td	td	NOUN
eurjchem-2165	178	24	-	-	PUNCT
eurjchem-2165	178	25	dft	dft	NOUN
eurjchem-2165	178	26	/	/	SYM
eurjchem-2165	178	27	b3lyp/6311+g(d	b3lyp/6311+g(d	PROPN
eurjchem-2165	178	28	,	,	PUNCT
eurjchem-2165	178	29	p	p	NOUN
eurjchem-2165	178	30	)	)	PUNCT
eurjchem-2165	178	31	method	method	NOUN
eurjchem-2165	178	32	.	.	PUNCT
eurjchem-2165	179	1	the	the	DET
eurjchem-2165	179	2	calculated	calculate	VERB
eurjchem-2165	179	3	results	result	NOUN
eurjchem-2165	179	4	involving	involve	VERB
eurjchem-2165	179	5	the	the	DET
eurjchem-2165	179	6	excited	excited	ADJ
eurjchem-2165	179	7	electronic	electronic	ADJ
eurjchem-2165	179	8	states	state	NOUN
eurjchem-2165	179	9	,	,	PUNCT
eurjchem-2165	179	10	vertical	vertical	ADJ
eurjchem-2165	179	11	excitation	excitation	NOUN
eurjchem-2165	179	12	energies	energy	NOUN
eurjchem-2165	179	13	,	,	PUNCT
eurjchem-2165	179	14	excited	excited	ADJ
eurjchem-2165	179	15	electronic	electronic	ADJ
eurjchem-2165	179	16	states	state	NOUN
eurjchem-2165	179	17	,	,	PUNCT
eurjchem-2165	179	18	oscillator	oscillator	NOUN
eurjchem-2165	179	19	strength	strength	NOUN
eurjchem-2165	179	20	(	(	PUNCT
eurjchem-2165	179	21	f	f	X
eurjchem-2165	179	22	)	)	PUNCT
eurjchem-2165	179	23	and	and	CCONJ
eurjchem-2165	179	24	wavelength	wavelength	NOUN
eurjchem-2165	179	25	are	be	AUX
eurjchem-2165	179	26	presented	present	VERB
eurjchem-2165	179	27	in	in	ADP
eurjchem-2165	179	28	table	table	NOUN
eurjchem-2165	179	29	6	6	NUM
eurjchem-2165	179	30	.	.	PUNCT
eurjchem-2165	180	1	the	the	DET
eurjchem-2165	180	2	oscillator	oscillator	NOUN
eurjchem-2165	180	3	strength	strength	NOUN
eurjchem-2165	180	4	was	be	AUX
eurjchem-2165	180	5	used	use	VERB
eurjchem-2165	180	6	to	to	PART
eurjchem-2165	180	7	quantify	quantify	VERB
eurjchem-2165	180	8	absorptivity	absorptivity	NOUN
eurjchem-2165	180	9	as	as	ADV
eurjchem-2165	180	10	well	well	ADV
eurjchem-2165	180	11	as	as	ADP
eurjchem-2165	180	12	the	the	DET
eurjchem-2165	180	13	sensitivity	sensitivity	NOUN
eurjchem-2165	180	14	of	of	ADP
eurjchem-2165	180	15	an	an	DET
eurjchem-2165	180	16	electronic	electronic	ADJ
eurjchem-2165	180	17	transition	transition	NOUN
eurjchem-2165	180	18	(	(	PUNCT
eurjchem-2165	180	19	i.e.	i.e.	X
eurjchem-2165	180	20	how	how	SCONJ
eurjchem-2165	180	21	strongly	strongly	ADV
eurjchem-2165	180	22	the	the	DET
eurjchem-2165	180	23	particular	particular	ADJ
eurjchem-2165	180	24	electronic	electronic	ADJ
eurjchem-2165	180	25	transition	transition	NOUN
eurjchem-2165	180	26	is	be	AUX
eurjchem-2165	180	27	allowed	allow	VERB
eurjchem-2165	180	28	)	)	PUNCT
eurjchem-2165	181	1	[	[	X
eurjchem-2165	181	2	43	43	NUM
eurjchem-2165	181	3	]	]	PUNCT
eurjchem-2165	181	4	.	.	PUNCT
eurjchem-2165	182	1	the	the	DET
eurjchem-2165	182	2	electronic	electronic	ADJ
eurjchem-2165	182	3	transitions	transition	NOUN
eurjchem-2165	182	4	were	be	AUX
eurjchem-2165	182	5	assigned	assign	VERB
eurjchem-2165	182	6	depending	depend	VERB
eurjchem-2165	182	7	on	on	ADP
eurjchem-2165	182	8	the	the	DET
eurjchem-2165	182	9	main	main	ADJ
eurjchem-2165	182	10	contribution	contribution	NOUN
eurjchem-2165	182	11	of	of	ADP
eurjchem-2165	182	12	molecular	molecular	ADJ
eurjchem-2165	182	13	orbitals	orbital	NOUN
eurjchem-2165	182	14	,	,	PUNCT
eurjchem-2165	182	15	with	with	SCONJ
eurjchem-2165	182	16	the	the	DET
eurjchem-2165	182	17	orbital	orbital	ADJ
eurjchem-2165	182	18	contributions	contribution	NOUN
eurjchem-2165	182	19	of	of	ADP
eurjchem-2165	182	20	10	10	NUM
eurjchem-2165	182	21	%	%	NOUN
eurjchem-2165	182	22	being	be	AUX
eurjchem-2165	182	23	neglected	neglect	VERB
eurjchem-2165	182	24	.	.	PUNCT
eurjchem-2165	183	1	the	the	DET
eurjchem-2165	183	2	visible	visible	ADJ
eurjchem-2165	183	3	absorption	absorption	NOUN
eurjchem-2165	183	4	maxima	maxima	NOUN
eurjchem-2165	183	5	of	of	ADP
eurjchem-2165	183	6	the	the	DET
eurjchem-2165	183	7	title	title	NOUN
eurjchem-2165	183	8	molecule	molecule	NOUN
eurjchem-2165	183	9	correspond	correspond	NOUN
eurjchem-2165	183	10	to	to	PART
eurjchem-2165	183	11	electron	electron	VERB
eurjchem-2165	183	12	transfers	transfer	NOUN
eurjchem-2165	183	13	between	between	ADP
eurjchem-2165	183	14	frontier	frontier	NOUN
eurjchem-2165	183	15	orbitals	orbital	NOUN
eurjchem-2165	183	16	,	,	PUNCT
eurjchem-2165	183	17	such	such	ADJ
eurjchem-2165	183	18	as	as	ADP
eurjchem-2165	183	19	conversion	conversion	NOUN
eurjchem-2165	183	20	from	from	ADP
eurjchem-2165	183	21	homo	homo	NOUN
eurjchem-2165	183	22	to	to	ADP
eurjchem-2165	183	23	lumo	lumo	NOUN
eurjchem-2165	183	24	,	,	PUNCT
eurjchem-2165	183	25	according	accord	VERB
eurjchem-2165	183	26	to	to	ADP
eurjchem-2165	183	27	molecular	molecular	ADJ
eurjchem-2165	183	28	orbital	orbital	ADJ
eurjchem-2165	183	29	geometry	geometry	NOUN
eurjchem-2165	183	30	calculations	calculation	NOUN
eurjchem-2165	183	31	.	.	PUNCT
eurjchem-2165	184	1	among	among	ADP
eurjchem-2165	184	2	the	the	DET
eurjchem-2165	184	3	absorption	absorption	NOUN
eurjchem-2165	184	4	peaks	peak	NOUN
eurjchem-2165	184	5	found	find	VERB
eurjchem-2165	184	6	in	in	ADP
eurjchem-2165	184	7	the	the	DET
eurjchem-2165	184	8	title	title	NOUN
eurjchem-2165	184	9	compound	compound	NOUN
eurjchem-2165	184	10	’s	’s	PART
eurjchem-2165	184	11	calculated	calculate	VERB
eurjchem-2165	184	12	uv	uv	NOUN
eurjchem-2165	184	13	-	-	PUNCT
eurjchem-2165	184	14	vis	vis	X
eurjchem-2165	184	15	spectrum	spectrum	NOUN
eurjchem-2165	184	16	,	,	PUNCT
eurjchem-2165	184	17	the	the	DET
eurjchem-2165	184	18	bands	band	NOUN
eurjchem-2165	184	19	at	at	ADP
eurjchem-2165	184	20	159	159	NUM
eurjchem-2165	184	21	and	and	CCONJ
eurjchem-2165	184	22	152	152	NUM
eurjchem-2165	184	23	nm	nm	NOUN
eurjchem-2165	184	24	were	be	AUX
eurjchem-2165	184	25	found	find	VERB
eurjchem-2165	184	26	to	to	PART
eurjchem-2165	184	27	be	be	AUX
eurjchem-2165	184	28	significantly	significantly	ADV
eurjchem-2165	184	29	more	more	ADV
eurjchem-2165	184	30	intense	intense	ADJ
eurjchem-2165	184	31	than	than	ADP
eurjchem-2165	184	32	those	those	PRON
eurjchem-2165	184	33	at	at	ADP
eurjchem-2165	184	34	197	197	NUM
eurjchem-2165	184	35	,	,	PUNCT
eurjchem-2165	184	36	184	184	NUM
eurjchem-2165	184	37	,	,	PUNCT
eurjchem-2165	184	38	and	and	CCONJ
eurjchem-2165	184	39	175	175	NUM
eurjchem-2165	184	40	nm	nm	NOUN
eurjchem-2165	184	41	in	in	ADP
eurjchem-2165	184	42	the	the	DET
eurjchem-2165	184	43	measured	measure	VERB
eurjchem-2165	184	44	uv	uv	NOUN
eurjchem-2165	184	45	-	-	PUNCT
eurjchem-2165	184	46	vis	vis	X
eurjchem-2165	184	47	spectrum	spectrum	NOUN
eurjchem-2165	184	48	of	of	ADP
eurjchem-2165	184	49	406	406	NUM
eurjchem-2165	184	50	celik	celik	NOUN
eurjchem-2165	184	51	and	and	CCONJ
eurjchem-2165	184	52	yurdakul	yurdakul	PROPN
eurjchem-2165	184	53	/	/	SYM
eurjchem-2165	184	54	european	european	ADJ
eurjchem-2165	184	55	journal	journal	PROPN
eurjchem-2165	184	56	of	of	ADP
eurjchem-2165	184	57	chemistry	chemistry	NOUN
eurjchem-2165	184	58	12	12	NUM
eurjchem-2165	184	59	(	(	PUNCT
eurjchem-2165	184	60	4	4	NUM
eurjchem-2165	184	61	)	)	PUNCT
eurjchem-2165	184	62	(	(	PUNCT
eurjchem-2165	184	63	2021	2021	NUM
eurjchem-2165	184	64	)	)	PUNCT
eurjchem-2165	184	65	401	401	NUM
eurjchem-2165	184	66	-	-	SYM
eurjchem-2165	184	67	411	411	NUM
eurjchem-2165	184	68	2021	2021	NUM
eurjchem-2165	184	69	–	–	PUNCT
eurjchem-2165	184	70	european	european	ADJ
eurjchem-2165	184	71	journal	journal	NOUN
eurjchem-2165	184	72	of	of	ADP
eurjchem-2165	184	73	chemistry	chemistry	NOUN
eurjchem-2165	184	74	–	–	PUNCT
eurjchem-2165	184	75	cc	cc	NOUN
eurjchem-2165	184	76	by	by	ADP
eurjchem-2165	184	77	nc	nc	PROPN
eurjchem-2165	184	78	–	–	PUNCT
eurjchem-2165	184	79	doi	doi	PROPN
eurjchem-2165	184	80	:	:	PUNCT
eurjchem-2165	184	81	10.5155	10.5155	NUM
eurjchem-2165	184	82	/	/	SYM
eurjchem-2165	184	83	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	184	84	-	-	PUNCT
eurjchem-2165	184	85	411.2165	411.2165	NUM
eurjchem-2165	184	86	table	table	NOUN
eurjchem-2165	184	87	6	6	NUM
eurjchem-2165	184	88	.	.	PUNCT
eurjchem-2165	185	1	theoretical	theoretical	ADJ
eurjchem-2165	185	2	electronic	electronic	ADJ
eurjchem-2165	185	3	absorption	absorption	NOUN
eurjchem-2165	185	4	spectrum	spectrum	NOUN
eurjchem-2165	185	5	values	value	NOUN
eurjchem-2165	185	6	of	of	ADP
eurjchem-2165	185	7	4	4	NUM
eurjchem-2165	185	8	-	-	PUNCT
eurjchem-2165	185	9	amino-4h-1,2,4	amino-4h-1,2,4	NOUN
eurjchem-2165	185	10	-	-	NOUN
eurjchem-2165	185	11	triazole	triazole	NOUN
eurjchem-2165	185	12	*	*	PUNCT
eurjchem-2165	185	13	.	.	PUNCT
eurjchem-2165	186	1	wavelength	wavelength	NOUN
eurjchem-2165	186	2	𝛌𝛌	𝛌𝛌	PROPN
eurjchem-2165	186	3	(	(	PUNCT
eurjchem-2165	186	4	nm	nm	NOUN
eurjchem-2165	186	5	)	)	PUNCT
eurjchem-2165	186	6	excitation	excitation	NOUN
eurjchem-2165	186	7	energies	energy	NOUN
eurjchem-2165	186	8	(	(	PUNCT
eurjchem-2165	186	9	ev	ev	INTJ
eurjchem-2165	186	10	)	)	PUNCT
eurjchem-2165	186	11	excited	excited	ADJ
eurjchem-2165	186	12	state	state	NOUN
eurjchem-2165	186	13	oscillator	oscillator	NOUN
eurjchem-2165	186	14	strengths	strength	NOUN
eurjchem-2165	186	15	(	(	PUNCT
eurjchem-2165	186	16	𝐟𝐟	𝐟𝐟	NOUN
eurjchem-2165	186	17	)	)	PUNCT
eurjchem-2165	186	18	197	197	NUM
eurjchem-2165	186	19	6.2931	6.2931	NUM
eurjchem-2165	186	20	(	(	PUNCT
eurjchem-2165	186	21	h	h	NOUN
eurjchem-2165	186	22	→	→	SYM
eurjchem-2165	186	23	l+𝟒𝟒	l+𝟒𝟒	ADJ
eurjchem-2165	186	24	)	)	PUNCT
eurjchem-2165	186	25	(	(	PUNCT
eurjchem-2165	186	26	h	h	NOUN
eurjchem-2165	186	27	→	→	SYM
eurjchem-2165	186	28	l+5	l+5	ADJ
eurjchem-2165	186	29	)	)	PUNCT
eurjchem-2165	186	30	0.0145	0.0145	NUM
eurjchem-2165	186	31	189	189	NUM
eurjchem-2165	186	32	6.5414	6.5414	NUM
eurjchem-2165	186	33	(	(	PUNCT
eurjchem-2165	186	34	h−𝟐𝟐	h−𝟐𝟐	NOUN
eurjchem-2165	186	35	→	→	SYM
eurjchem-2165	186	36	l+𝟏𝟏	l+𝟏𝟏	NOUN
eurjchem-2165	186	37	)	)	PUNCT
eurjchem-2165	186	38	(	(	PUNCT
eurjchem-2165	186	39	h−2	h−2	PROPN
eurjchem-2165	186	40	→	→	SYM
eurjchem-2165	186	41	l+4	l+4	NUM
eurjchem-2165	186	42	)	)	PUNCT
eurjchem-2165	186	43	(	(	PUNCT
eurjchem-2165	186	44	h−𝟏𝟏	h−𝟏𝟏	NOUN
eurjchem-2165	186	45	→	→	SYM
eurjchem-2165	186	46	l+𝟏𝟏	l+𝟏𝟏	NOUN
eurjchem-2165	186	47	)	)	PUNCT
eurjchem-2165	186	48	(	(	PUNCT
eurjchem-2165	186	49	h−1	h−1	PROPN
eurjchem-2165	186	50	→	→	SYM
eurjchem-2165	186	51	l+5	l+5	ADJ
eurjchem-2165	186	52	)	)	PUNCT
eurjchem-2165	186	53	0.0741	0.0741	NUM
eurjchem-2165	186	54	184	184	NUM
eurjchem-2165	186	55	6.7272	6.7272	NUM
eurjchem-2165	186	56	(	(	PUNCT
eurjchem-2165	186	57	h	h	NOUN
eurjchem-2165	186	58	→	→	SYM
eurjchem-2165	186	59	l+𝟐𝟐	l+𝟐𝟐	ADV
eurjchem-2165	186	60	)	)	PUNCT
eurjchem-2165	186	61	(	(	PUNCT
eurjchem-2165	186	62	h	h	NOUN
eurjchem-2165	186	63	→	→	SYM
eurjchem-2165	186	64	l+3	l+3	X
eurjchem-2165	186	65	)	)	PUNCT
eurjchem-2165	186	66	0.0204	0.0204	NUM
eurjchem-2165	186	67	175	175	NUM
eurjchem-2165	186	68	7.0463	7.0463	NUM
eurjchem-2165	186	69	(	(	PUNCT
eurjchem-2165	186	70	h−4	h−4	PROPN
eurjchem-2165	186	71	→	→	SYM
eurjchem-2165	186	72	l	l	NOUN
eurjchem-2165	186	73	)	)	PUNCT
eurjchem-2165	186	74	(	(	PUNCT
eurjchem-2165	186	75	h−𝟑𝟑	h−𝟑𝟑	PROPN
eurjchem-2165	186	76	→	→	SYM
eurjchem-2165	186	77	l	l	NOUN
eurjchem-2165	186	78	)	)	PUNCT
eurjchem-2165	186	79	(	(	PUNCT
eurjchem-2165	186	80	h−2	h−2	PROPN
eurjchem-2165	186	81	→	→	SYM
eurjchem-2165	186	82	l+1	l+1	PROPN
eurjchem-2165	186	83	)	)	PUNCT
eurjchem-2165	186	84	(	(	PUNCT
eurjchem-2165	186	85	h−1	h−1	PROPN
eurjchem-2165	186	86	→	→	SYM
eurjchem-2165	186	87	l+4	l+4	NUM
eurjchem-2165	186	88	)	)	PUNCT
eurjchem-2165	186	89	0.0322	0.0322	NUM
eurjchem-2165	186	90	159	159	NUM
eurjchem-2165	186	91	7.7776	7.7776	NUM
eurjchem-2165	186	92	(	(	PUNCT
eurjchem-2165	186	93	h−𝟏𝟏	h−𝟏𝟏	PROPN
eurjchem-2165	186	94	→	→	SYM
eurjchem-2165	186	95	l+𝟒𝟒	l+𝟒𝟒	ADJ
eurjchem-2165	186	96	)	)	PUNCT
eurjchem-2165	186	97	(	(	PUNCT
eurjchem-2165	186	98	39	39	NUM
eurjchem-2165	186	99	%	%	NOUN
eurjchem-2165	186	100	)	)	PUNCT
eurjchem-2165	186	101	(	(	PUNCT
eurjchem-2165	186	102	h−2	h−2	PROPN
eurjchem-2165	186	103	→	→	SYM
eurjchem-2165	186	104	l+5	l+5	PROPN
eurjchem-2165	186	105	)	)	PUNCT
eurjchem-2165	186	106	(	(	PUNCT
eurjchem-2165	186	107	10	10	NUM
eurjchem-2165	186	108	%	%	NOUN
eurjchem-2165	186	109	)	)	PUNCT
eurjchem-2165	186	110	(	(	PUNCT
eurjchem-2165	186	111	h	h	NOUN
eurjchem-2165	186	112	→	→	SYM
eurjchem-2165	186	113	l+7	l+7	NUM
eurjchem-2165	186	114	)	)	PUNCT
eurjchem-2165	186	115	(	(	PUNCT
eurjchem-2165	186	116	20	20	NUM
eurjchem-2165	186	117	%	%	NOUN
eurjchem-2165	186	118	)	)	PUNCT
eurjchem-2165	186	119	0.1309	0.1309	NUM
eurjchem-2165	186	120	159	159	NUM
eurjchem-2165	186	121	7.8030	7.8030	NUM
eurjchem-2165	186	122	(	(	PUNCT
eurjchem-2165	186	123	h−2	h−2	PROPN
eurjchem-2165	186	124	→	→	SYM
eurjchem-2165	186	125	l+1	l+1	PROPN
eurjchem-2165	186	126	)	)	PUNCT
eurjchem-2165	186	127	(	(	PUNCT
eurjchem-2165	186	128	h−2	h−2	PROPN
eurjchem-2165	186	129	→	→	SYM
eurjchem-2165	186	130	l+4	l+4	NUM
eurjchem-2165	186	131	)	)	PUNCT
eurjchem-2165	186	132	(	(	PUNCT
eurjchem-2165	186	133	h−𝟏𝟏	h−𝟏𝟏	PROPN
eurjchem-2165	186	134	→	→	SYM
eurjchem-2165	186	135	l+𝟓𝟓	l+𝟓𝟓	PROPN
eurjchem-2165	186	136	)	)	PUNCT
eurjchem-2165	186	137	(	(	PUNCT
eurjchem-2165	186	138	h	h	NOUN
eurjchem-2165	186	139	→	→	SYM
eurjchem-2165	186	140	l+7	l+7	PROPN
eurjchem-2165	186	141	)	)	PUNCT
eurjchem-2165	186	142	0.0136	0.0136	NUM
eurjchem-2165	186	143	154	154	NUM
eurjchem-2165	186	144	8.0511	8.0511	NUM
eurjchem-2165	186	145	(	(	PUNCT
eurjchem-2165	186	146	h−𝟐𝟐	h−𝟐𝟐	NOUN
eurjchem-2165	186	147	→	→	SYM
eurjchem-2165	186	148	l+𝟏𝟏	l+𝟏𝟏	NOUN
eurjchem-2165	186	149	)	)	PUNCT
eurjchem-2165	186	150	(	(	PUNCT
eurjchem-2165	186	151	h−𝟐𝟐	h−𝟐𝟐	NOUN
eurjchem-2165	186	152	→	→	SYM
eurjchem-2165	186	153	l+𝟓𝟓	l+𝟓𝟓	PROPN
eurjchem-2165	186	154	)	)	PUNCT
eurjchem-2165	186	155	(	(	PUNCT
eurjchem-2165	186	156	h−1	h−1	PROPN
eurjchem-2165	186	157	→	→	SYM
eurjchem-2165	186	158	l+4	l+4	NUM
eurjchem-2165	186	159	)	)	PUNCT
eurjchem-2165	186	160	(	(	PUNCT
eurjchem-2165	186	161	h−1	h−1	PROPN
eurjchem-2165	186	162	→	→	SYM
eurjchem-2165	186	163	l+5	l+5	ADJ
eurjchem-2165	186	164	)	)	PUNCT
eurjchem-2165	186	165	0.0178	0.0178	NUM
eurjchem-2165	186	166	152	152	NUM
eurjchem-2165	186	167	8.1305	8.1305	NUM
eurjchem-2165	186	168	(	(	PUNCT
eurjchem-2165	186	169	h−2	h−2	PROPN
eurjchem-2165	186	170	→	→	SYM
eurjchem-2165	186	171	l+4	l+4	NUM
eurjchem-2165	186	172	)	)	PUNCT
eurjchem-2165	186	173	(	(	PUNCT
eurjchem-2165	186	174	3	3	NUM
eurjchem-2165	186	175	%	%	NOUN
eurjchem-2165	186	176	)	)	PUNCT
eurjchem-2165	186	177	(	(	PUNCT
eurjchem-2165	186	178	h−1	h−1	PROPN
eurjchem-2165	186	179	→	→	SYM
eurjchem-2165	186	180	l+5	l+5	NOUN
eurjchem-2165	186	181	)	)	PUNCT
eurjchem-2165	186	182	(	(	PUNCT
eurjchem-2165	186	183	10	10	NUM
eurjchem-2165	186	184	%	%	NOUN
eurjchem-2165	186	185	)	)	PUNCT
eurjchem-2165	186	186	(	(	PUNCT
eurjchem-2165	186	187	h	h	NOUN
eurjchem-2165	186	188	→	→	SYM
eurjchem-2165	186	189	l+𝟖𝟖	l+𝟖𝟖	NOUN
eurjchem-2165	186	190	)	)	PUNCT
eurjchem-2165	186	191	(	(	PUNCT
eurjchem-2165	186	192	59	59	NUM
eurjchem-2165	186	193	%	%	NOUN
eurjchem-2165	186	194	)	)	PUNCT
eurjchem-2165	187	1	0.0903	0.0903	NUM
eurjchem-2165	187	2	*	*	PUNCT
eurjchem-2165	187	3	h	h	NOUN
eurjchem-2165	187	4	:	:	PUNCT
eurjchem-2165	187	5	homo	homo	NOUN
eurjchem-2165	187	6	,	,	PUNCT
eurjchem-2165	187	7	l	l	NOUN
eurjchem-2165	187	8	:	:	PUNCT
eurjchem-2165	187	9	lumo	lumo	ADJ
eurjchem-2165	187	10	.	.	PUNCT
eurjchem-2165	187	11	table	table	NOUN
eurjchem-2165	187	12	7	7	NUM
eurjchem-2165	187	13	.	.	PUNCT
eurjchem-2165	188	1	the	the	DET
eurjchem-2165	188	2	calculated	calculated	ADJ
eurjchem-2165	188	3	homo	homo	ADJ
eurjchem-2165	188	4	-	-	PUNCT
eurjchem-2165	188	5	lumo	lumo	NOUN
eurjchem-2165	188	6	energy	energy	NOUN
eurjchem-2165	188	7	gaps	gap	NOUN
eurjchem-2165	188	8	and	and	CCONJ
eurjchem-2165	188	9	quantum	quantum	ADJ
eurjchem-2165	188	10	chemical	chemical	NOUN
eurjchem-2165	188	11	properties	property	NOUN
eurjchem-2165	188	12	of	of	ADP
eurjchem-2165	188	13	title	title	NOUN
eurjchem-2165	188	14	compound	compound	NOUN
eurjchem-2165	188	15	at	at	ADP
eurjchem-2165	188	16	dft	dft	PROPN
eurjchem-2165	188	17	-	-	PUNCT
eurjchem-2165	188	18	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	188	19	-	-	NOUN
eurjchem-2165	188	20	311++g(d	311++g(d	ADJ
eurjchem-2165	188	21	,	,	PUNCT
eurjchem-2165	188	22	p	p	NOUN
eurjchem-2165	188	23	)	)	PUNCT
eurjchem-2165	188	24	*	*	PUNCT
eurjchem-2165	188	25	.	.	PUNCT
eurjchem-2165	189	1	no	no	DET
eurjchem-2165	189	2	molecular	molecular	ADJ
eurjchem-2165	189	3	orbitals	orbital	NOUN
eurjchem-2165	189	4	energy	energy	NOUN
eurjchem-2165	189	5	(	(	PUNCT
eurjchem-2165	189	6	ev	ev	NOUN
eurjchem-2165	189	7	)	)	PUNCT
eurjchem-2165	189	8	energy	energy	NOUN
eurjchem-2165	189	9	gap	gap	NOUN
eurjchem-2165	189	10	(	(	PUNCT
eurjchem-2165	189	11	ev	ev	INTJ
eurjchem-2165	189	12	)	)	PUNCT
eurjchem-2165	189	13	i	i	PROPN
eurjchem-2165	189	14	(	(	PUNCT
eurjchem-2165	189	15	ev	ev	PROPN
eurjchem-2165	189	16	)	)	PUNCT
eurjchem-2165	189	17	a	a	DET
eurjchem-2165	189	18	(	(	PUNCT
eurjchem-2165	189	19	ev	ev	INTJ
eurjchem-2165	189	20	)	)	PUNCT
eurjchem-2165	189	21	η	η	PROPN
eurjchem-2165	189	22	(	(	PUNCT
eurjchem-2165	189	23	ev	ev	PROPN
eurjchem-2165	189	24	)	)	PUNCT
eurjchem-2165	189	25	χ	χ	NOUN
eurjchem-2165	189	26	(	(	PUNCT
eurjchem-2165	189	27	ev	ev	INTJ
eurjchem-2165	189	28	)	)	PUNCT
eurjchem-2165	189	29	µc	µc	PROPN
eurjchem-2165	189	30	(	(	PUNCT
eurjchem-2165	189	31	ev	ev	INTJ
eurjchem-2165	189	32	)	)	PUNCT
eurjchem-2165	189	33	σ	σ	PROPN
eurjchem-2165	189	34	(	(	PUNCT
eurjchem-2165	189	35	ev)-1	ev)-1	PROPN
eurjchem-2165	189	36	ω	ω	NUM
eurjchem-2165	189	37	(	(	PUNCT
eurjchem-2165	189	38	ev)-1	ev)-1	VERB
eurjchem-2165	189	39	δeback	δeback	NOUN
eurjchem-2165	189	40	-	-	PUNCT
eurjchem-2165	189	41	donation	donation	NOUN
eurjchem-2165	189	42	(	(	PUNCT
eurjchem-2165	189	43	ev	ev	PART
eurjchem-2165	189	44	)	)	PUNCT
eurjchem-2165	189	45	1	1	NUM
eurjchem-2165	189	46	h	h	NOUN
eurjchem-2165	189	47	-7.18	-7.18	VERB
eurjchem-2165	189	48	𝛥𝛥𝐸𝐸𝐻𝐻−𝐿𝐿	𝛥𝛥𝐸𝐸𝐻𝐻−𝐿𝐿	PUNCT
eurjchem-2165	189	49	6.26	6.26	NUM
eurjchem-2165	189	50	7.18	7.18	NUM
eurjchem-2165	189	51	0.92	0.92	NUM
eurjchem-2165	189	52	3.13	3.13	NUM
eurjchem-2165	189	53	4.05	4.05	NUM
eurjchem-2165	189	54	-4.05	-4.05	NOUN
eurjchem-2165	189	55	0.32	0.32	NUM
eurjchem-2165	189	56	2.62	2.62	NUM
eurjchem-2165	189	57	-0.78	-0.78	NUM
eurjchem-2165	189	58	l	l	NOUN
eurjchem-2165	189	59	-0.92	-0.92	PROPN
eurjchem-2165	189	60	2	2	NUM
eurjchem-2165	189	61	h-1	h-1	NOUN
eurjchem-2165	189	62	-7.65	-7.65	NOUN
eurjchem-2165	189	63	𝛥𝛥𝐸𝐸𝐻𝐻−1−𝐿𝐿+1	𝛥𝛥𝐸𝐸𝐻𝐻−1−𝐿𝐿+1	NOUN
eurjchem-2165	189	64	7.15	7.15	NUM
eurjchem-2165	189	65	7.65	7.65	NUM
eurjchem-2165	189	66	0.50	0.50	NUM
eurjchem-2165	189	67	3.57	3.57	NUM
eurjchem-2165	189	68	4.08	4.08	NUM
eurjchem-2165	189	69	-4.08	-4.08	NUM
eurjchem-2165	189	70	0.28	0.28	NUM
eurjchem-2165	189	71	2.33	2.33	NUM
eurjchem-2165	189	72	-0.89	-0.89	NUM
eurjchem-2165	189	73	l+1	l+1	PROPN
eurjchem-2165	189	74	-0.50	-0.50	NUM
eurjchem-2165	189	75	3	3	NUM
eurjchem-2165	189	76	h-2	h-2	NOUN
eurjchem-2165	189	77	-8.48	-8.48	NUM
eurjchem-2165	189	78	𝛥𝛥𝐸𝐸𝐻𝐻−2−𝐿𝐿+2	𝛥𝛥𝐸𝐸𝐻𝐻−2−𝐿𝐿+2	NUM
eurjchem-2165	189	79	8.72	8.72	NUM
eurjchem-2165	189	80	8.48	8.48	NUM
eurjchem-2165	189	81	-0.25	-0.25	NUM
eurjchem-2165	189	82	4.36	4.36	NUM
eurjchem-2165	189	83	4.11	4.11	NUM
eurjchem-2165	189	84	-4.11	-4.11	NUM
eurjchem-2165	189	85	0.23	0.23	NUM
eurjchem-2165	189	86	1.94	1.94	NUM
eurjchem-2165	189	87	-1.09	-1.09	NOUN
eurjchem-2165	189	88	l+2	l+2	NOUN
eurjchem-2165	189	89	0.25	0.25	NUM
eurjchem-2165	189	90	*	*	PUNCT
eurjchem-2165	190	1	i	i	PRON
eurjchem-2165	190	2	:	:	PUNCT
eurjchem-2165	190	3	ionization	ionization	NOUN
eurjchem-2165	190	4	potential	potential	NOUN
eurjchem-2165	190	5	,	,	PUNCT
eurjchem-2165	190	6	a	a	DET
eurjchem-2165	190	7	:	:	PUNCT
eurjchem-2165	190	8	electron	electron	NOUN
eurjchem-2165	190	9	affinity	affinity	NOUN
eurjchem-2165	190	10	,	,	PUNCT
eurjchem-2165	190	11	η	η	NOUN
eurjchem-2165	190	12	:	:	PUNCT
eurjchem-2165	190	13	global	global	ADJ
eurjchem-2165	190	14	hardness	hardness	NOUN
eurjchem-2165	190	15	,	,	PUNCT
eurjchem-2165	190	16	χ	χ	X
eurjchem-2165	190	17	:	:	PUNCT
eurjchem-2165	190	18	electronegativity	electronegativity	NOUN
eurjchem-2165	190	19	,	,	PUNCT
eurjchem-2165	190	20	µc	µc	ADP
eurjchem-2165	190	21	:	:	PUNCT
eurjchem-2165	190	22	chemical	chemical	ADJ
eurjchem-2165	190	23	potential	potential	NOUN
eurjchem-2165	190	24	,	,	PUNCT
eurjchem-2165	190	25	σ	σ	PROPN
eurjchem-2165	190	26	:	:	PUNCT
eurjchem-2165	190	27	global	global	ADJ
eurjchem-2165	190	28	softness	softness	NOUN
eurjchem-2165	190	29	,	,	PUNCT
eurjchem-2165	190	30	ω	ω	NUM
eurjchem-2165	190	31	:	:	PUNCT
eurjchem-2165	190	32	global	global	ADJ
eurjchem-2165	190	33	electrophilicity	electrophilicity	NOUN
eurjchem-2165	190	34	,	,	PUNCT
eurjchem-2165	190	35	h	h	NOUN
eurjchem-2165	190	36	:	:	PUNCT
eurjchem-2165	190	37	homo	homo	NOUN
eurjchem-2165	190	38	,	,	PUNCT
eurjchem-2165	190	39	l	l	NOUN
eurjchem-2165	190	40	:	:	PUNCT
eurjchem-2165	190	41	lumo	lumo	ADJ
eurjchem-2165	190	42	,	,	PUNCT
eurjchem-2165	190	43	i	i	NOUN
eurjchem-2165	190	44	=	=	PUNCT
eurjchem-2165	190	45	-ehomo	-ehomo	NOUN
eurjchem-2165	190	46	,	,	PUNCT
eurjchem-2165	190	47	a	a	DET
eurjchem-2165	190	48	=	=	SYM
eurjchem-2165	190	49	-elumo	-elumo	ADJ
eurjchem-2165	190	50	,	,	PUNCT
eurjchem-2165	190	51	𝜂𝜂	𝜂𝜂	ADP
eurjchem-2165	190	52	=	=	SYM
eurjchem-2165	190	53	(	(	PUNCT
eurjchem-2165	190	54	𝐼𝐼−𝐴𝐴	𝐼𝐼−𝐴𝐴	NOUN
eurjchem-2165	190	55	)	)	PUNCT
eurjchem-2165	190	56	2	2	NUM
eurjchem-2165	190	57	,	,	PUNCT
eurjchem-2165	190	58	µ	µ	X
eurjchem-2165	190	59	=	=	SYM
eurjchem-2165	190	60	−(𝐼𝐼+𝐴𝐴	−(𝐼𝐼+𝐴𝐴	NOUN
eurjchem-2165	190	61	)	)	PUNCT
eurjchem-2165	190	62	2	2	NUM
eurjchem-2165	190	63	,	,	PUNCT
eurjchem-2165	190	64	χ	χ	NOUN
eurjchem-2165	190	65	=	=	SYM
eurjchem-2165	190	66	(	(	PUNCT
eurjchem-2165	190	67	𝐼𝐼+𝐴𝐴	𝐼𝐼+𝐴𝐴	NOUN
eurjchem-2165	190	68	)	)	PUNCT
eurjchem-2165	190	69	2	2	NUM
eurjchem-2165	190	70	,	,	PUNCT
eurjchem-2165	190	71	σ	σ	NOUN
eurjchem-2165	190	72	=	=	SYM
eurjchem-2165	190	73	1	1	NUM
eurjchem-2165	190	74	2𝜂𝜂	2𝜂𝜂	NOUN
eurjchem-2165	190	75	,	,	PUNCT
eurjchem-2165	191	1	ω	ω	NOUN
eurjchem-2165	191	2	=	=	PUNCT
eurjchem-2165	192	1	𝜇𝜇2/2𝜂𝜂.	𝜇𝜇2/2𝜂𝜂.	NOUN
eurjchem-2165	192	2	figure	figure	NOUN
eurjchem-2165	192	3	3	3	NUM
eurjchem-2165	192	4	.	.	PUNCT
eurjchem-2165	192	5	frontier	frontier	NOUN
eurjchem-2165	192	6	molecular	molecular	ADJ
eurjchem-2165	192	7	orbitals	orbital	NOUN
eurjchem-2165	192	8	of	of	ADP
eurjchem-2165	192	9	the	the	DET
eurjchem-2165	192	10	4	4	NUM
eurjchem-2165	192	11	-	-	PUNCT
eurjchem-2165	192	12	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	192	13	-	-	NOUN
eurjchem-2165	192	14	triazole	triazole	NOUN
eurjchem-2165	192	15	.	.	PUNCT
eurjchem-2165	193	1	the	the	DET
eurjchem-2165	193	2	compound	compound	NOUN
eurjchem-2165	193	3	.	.	PUNCT
eurjchem-2165	194	1	as	as	ADP
eurjchem-2165	194	2	a	a	DET
eurjchem-2165	194	3	result	result	NOUN
eurjchem-2165	194	4	,	,	PUNCT
eurjchem-2165	194	5	it	it	PRON
eurjchem-2165	194	6	was	be	AUX
eurjchem-2165	194	7	fair	fair	ADJ
eurjchem-2165	194	8	to	to	PART
eurjchem-2165	194	9	conclude	conclude	VERB
eurjchem-2165	194	10	that	that	SCONJ
eurjchem-2165	194	11	transitions	transition	NOUN
eurjchem-2165	194	12	at	at	ADP
eurjchem-2165	194	13	wavelengths	wavelength	NOUN
eurjchem-2165	194	14	of	of	ADP
eurjchem-2165	194	15	159	159	NUM
eurjchem-2165	194	16	and	and	CCONJ
eurjchem-2165	194	17	152	152	NUM
eurjchem-2165	194	18	nm	nm	NOUN
eurjchem-2165	194	19	would	would	AUX
eurjchem-2165	194	20	have	have	VERB
eurjchem-2165	194	21	a	a	DET
eurjchem-2165	194	22	greater	great	ADJ
eurjchem-2165	194	23	chance	chance	NOUN
eurjchem-2165	194	24	of	of	ADP
eurjchem-2165	194	25	occurring	occur	VERB
eurjchem-2165	194	26	than	than	ADP
eurjchem-2165	194	27	those	those	PRON
eurjchem-2165	194	28	at	at	ADP
eurjchem-2165	194	29	197	197	NUM
eurjchem-2165	194	30	and	and	CCONJ
eurjchem-2165	194	31	175	175	NUM
eurjchem-2165	194	32	nm	nm	NOUN
eurjchem-2165	194	33	.	.	PUNCT
eurjchem-2165	195	1	the	the	DET
eurjchem-2165	195	2	first	first	ADJ
eurjchem-2165	195	3	excited	excited	ADJ
eurjchem-2165	195	4	state	state	NOUN
eurjchem-2165	195	5	(	(	PUNCT
eurjchem-2165	195	6	197	197	NUM
eurjchem-2165	195	7	nm	nm	NOUN
eurjchem-2165	195	8	)	)	PUNCT
eurjchem-2165	195	9	with	with	ADP
eurjchem-2165	195	10	a	a	DET
eurjchem-2165	195	11	transition	transition	NOUN
eurjchem-2165	195	12	energy	energy	NOUN
eurjchem-2165	195	13	of	of	ADP
eurjchem-2165	195	14	6.2931	6.2931	NUM
eurjchem-2165	195	15	ev	ev	ADP
eurjchem-2165	195	16	and	and	CCONJ
eurjchem-2165	195	17	vanishing	vanish	VERB
eurjchem-2165	195	18	oscillator	oscillator	NOUN
eurjchem-2165	195	19	strength	strength	NOUN
eurjchem-2165	195	20	of	of	ADP
eurjchem-2165	195	21	0.0145	0.0145	NUM
eurjchem-2165	195	22	represents	represent	VERB
eurjchem-2165	195	23	the	the	DET
eurjchem-2165	195	24	transitions	transition	NOUN
eurjchem-2165	195	25	h→l+4	h→l+4	ADJ
eurjchem-2165	195	26	and	and	CCONJ
eurjchem-2165	195	27	h→l+5	h→l+5	ADJ
eurjchem-2165	195	28	(	(	PUNCT
eurjchem-2165	195	29	table	table	NOUN
eurjchem-2165	195	30	6	6	NUM
eurjchem-2165	195	31	)	)	PUNCT
eurjchem-2165	195	32	.	.	PUNCT
eurjchem-2165	196	1	maximum	maximum	ADJ
eurjchem-2165	196	2	uv	uv	NOUN
eurjchem-2165	196	3	-	-	PUNCT
eurjchem-2165	196	4	vis	vis	X
eurjchem-2165	196	5	radiation	radiation	NOUN
eurjchem-2165	196	6	absorption	absorption	NOUN
eurjchem-2165	196	7	was	be	AUX
eurjchem-2165	196	8	also	also	ADV
eurjchem-2165	196	9	observed	observe	VERB
eurjchem-2165	196	10	at	at	ADP
eurjchem-2165	196	11	159	159	NUM
eurjchem-2165	196	12	nm	nm	NOUN
eurjchem-2165	196	13	with	with	ADP
eurjchem-2165	196	14	an	an	DET
eurjchem-2165	196	15	oscillator	oscillator	NOUN
eurjchem-2165	196	16	strength	strength	NOUN
eurjchem-2165	196	17	of	of	ADP
eurjchem-2165	196	18	f	f	PROPN
eurjchem-2165	196	19	=	=	SYM
eurjchem-2165	196	20	0.1309	0.1309	PROPN
eurjchem-2165	196	21	.	.	PUNCT
eurjchem-2165	197	1	this	this	DET
eurjchem-2165	197	2	absorption	absorption	NOUN
eurjchem-2165	197	3	band	band	NOUN
eurjchem-2165	197	4	orbital	orbital	ADJ
eurjchem-2165	197	5	transition	transition	NOUN
eurjchem-2165	197	6	h-1→l+4	h-1→l+4	NOUN
eurjchem-2165	197	7	has	have	VERB
eurjchem-2165	197	8	a	a	DET
eurjchem-2165	197	9	contribution	contribution	NOUN
eurjchem-2165	197	10	of	of	ADP
eurjchem-2165	197	11	39	39	NUM
eurjchem-2165	197	12	%	%	NOUN
eurjchem-2165	197	13	.	.	PUNCT
eurjchem-2165	198	1	the	the	DET
eurjchem-2165	198	2	electron	electron	NOUN
eurjchem-2165	198	3	transition	transition	NOUN
eurjchem-2165	198	4	h→l	h→l	X
eurjchem-2165	198	5	reflects	reflect	VERB
eurjchem-2165	198	6	a	a	DET
eurjchem-2165	198	7	charge	charge	NOUN
eurjchem-2165	198	8	transfer	transfer	NOUN
eurjchem-2165	198	9	between	between	ADP
eurjchem-2165	198	10	the	the	DET
eurjchem-2165	198	11	1,2,4triazole	1,2,4triazole	NUM
eurjchem-2165	198	12	ring	ring	NOUN
eurjchem-2165	198	13	and	and	CCONJ
eurjchem-2165	198	14	amino	amino	NOUN
eurjchem-2165	198	15	group	group	NOUN
eurjchem-2165	198	16	in	in	ADP
eurjchem-2165	198	17	the	the	DET
eurjchem-2165	198	18	configuration	configuration	NOUN
eurjchem-2165	198	19	of	of	ADP
eurjchem-2165	198	20	the	the	DET
eurjchem-2165	198	21	4	4	NUM
eurjchem-2165	198	22	-	-	PUNCT
eurjchem-2165	198	23	aht	aht	NOUN
eurjchem-2165	198	24	molecule	molecule	NOUN
eurjchem-2165	198	25	,	,	PUNCT
eurjchem-2165	198	26	since	since	SCONJ
eurjchem-2165	198	27	the	the	DET
eurjchem-2165	198	28	homo	homo	NOUN
eurjchem-2165	198	29	and	and	CCONJ
eurjchem-2165	198	30	lumo	lumo	NOUN
eurjchem-2165	198	31	are	be	AUX
eurjchem-2165	198	32	delocalized	delocalize	VERB
eurjchem-2165	198	33	on	on	ADP
eurjchem-2165	198	34	the	the	DET
eurjchem-2165	198	35	cation	cation	NOUN
eurjchem-2165	198	36	and	and	CCONJ
eurjchem-2165	198	37	anion	anion	NOUN
eurjchem-2165	198	38	,	,	PUNCT
eurjchem-2165	198	39	respectively	respectively	ADV
eurjchem-2165	198	40	.	.	PUNCT
eurjchem-2165	199	1	3.4.2	3.4.2	NUM
eurjchem-2165	199	2	.	.	PUNCT
eurjchem-2165	199	3	homo	homo	NOUN
eurjchem-2165	199	4	-	-	PUNCT
eurjchem-2165	199	5	lumo	lumo	NOUN
eurjchem-2165	199	6	analysis	analysis	NOUN
eurjchem-2165	199	7	and	and	CCONJ
eurjchem-2165	199	8	density	density	NOUN
eurjchem-2165	199	9	of	of	ADP
eurjchem-2165	199	10	state	state	NOUN
eurjchem-2165	199	11	the	the	DET
eurjchem-2165	199	12	energy	energy	NOUN
eurjchem-2165	199	13	levels	level	NOUN
eurjchem-2165	199	14	of	of	ADP
eurjchem-2165	199	15	molecular	molecular	ADJ
eurjchem-2165	199	16	orbitals	orbital	NOUN
eurjchem-2165	199	17	and	and	CCONJ
eurjchem-2165	199	18	density	density	NOUN
eurjchem-2165	199	19	of	of	ADP
eurjchem-2165	199	20	state	state	NOUN
eurjchem-2165	199	21	(	(	PUNCT
eurjchem-2165	199	22	dos	do	NOUN
eurjchem-2165	199	23	)	)	PUNCT
eurjchem-2165	199	24	were	be	AUX
eurjchem-2165	199	25	computed	compute	VERB
eurjchem-2165	199	26	by	by	ADP
eurjchem-2165	199	27	the	the	DET
eurjchem-2165	199	28	dft	dft	PROPN
eurjchem-2165	199	29	-	-	PUNCT
eurjchem-2165	199	30	b3lyp/6	b3lyp/6	NOUN
eurjchem-2165	199	31	-	-	NOUN
eurjchem-2165	199	32	311++g(d	311++g(d	ADJ
eurjchem-2165	199	33	,	,	PUNCT
eurjchem-2165	199	34	p	p	NOUN
eurjchem-2165	199	35	)	)	PUNCT
eurjchem-2165	199	36	method	method	NOUN
eurjchem-2165	199	37	and	and	CCONJ
eurjchem-2165	199	38	the	the	DET
eurjchem-2165	199	39	diagrams	diagram	NOUN
eurjchem-2165	199	40	of	of	ADP
eurjchem-2165	199	41	homo	homo	NOUN
eurjchem-2165	199	42	and	and	CCONJ
eurjchem-2165	199	43	lumo	lumo	NOUN
eurjchem-2165	199	44	are	be	AUX
eurjchem-2165	199	45	shown	show	VERB
eurjchem-2165	199	46	in	in	ADP
eurjchem-2165	199	47	figure	figure	NOUN
eurjchem-2165	199	48	3	3	NUM
eurjchem-2165	199	49	.	.	PUNCT
eurjchem-2165	200	1	the	the	DET
eurjchem-2165	200	2	red	red	ADJ
eurjchem-2165	200	3	color	color	NOUN
eurjchem-2165	200	4	indicates	indicate	VERB
eurjchem-2165	200	5	the	the	DET
eurjchem-2165	200	6	positive	positive	ADJ
eurjchem-2165	200	7	phase	phase	NOUN
eurjchem-2165	200	8	,	,	PUNCT
eurjchem-2165	200	9	while	while	SCONJ
eurjchem-2165	200	10	the	the	DET
eurjchem-2165	200	11	green	green	ADJ
eurjchem-2165	200	12	color	color	NOUN
eurjchem-2165	200	13	indicates	indicate	VERB
eurjchem-2165	200	14	the	the	DET
eurjchem-2165	200	15	negative	negative	ADJ
eurjchem-2165	200	16	phase	phase	NOUN
eurjchem-2165	200	17	,	,	PUNCT
eurjchem-2165	200	18	as	as	SCONJ
eurjchem-2165	200	19	seen	see	VERB
eurjchem-2165	200	20	in	in	ADP
eurjchem-2165	200	21	figure	figure	NOUN
eurjchem-2165	200	22	3	3	NUM
eurjchem-2165	200	23	.	.	PUNCT
eurjchem-2165	201	1	furthermore	furthermore	ADV
eurjchem-2165	201	2	,	,	PUNCT
eurjchem-2165	201	3	homo	homo	NOUN
eurjchem-2165	201	4	orbitals	orbital	NOUN
eurjchem-2165	201	5	were	be	AUX
eurjchem-2165	201	6	located	locate	VERB
eurjchem-2165	201	7	on	on	ADP
eurjchem-2165	201	8	the	the	DET
eurjchem-2165	201	9	whole	whole	ADJ
eurjchem-2165	201	10	molecule	molecule	NOUN
eurjchem-2165	201	11	.	.	PUNCT
eurjchem-2165	202	1	while	while	SCONJ
eurjchem-2165	202	2	lumo	lumo	NOUN
eurjchem-2165	202	3	orbitals	orbital	NOUN
eurjchem-2165	202	4	have	have	AUX
eurjchem-2165	202	5	mostly	mostly	ADV
eurjchem-2165	202	6	been	be	AUX
eurjchem-2165	202	7	localized	localize	VERB
eurjchem-2165	202	8	on	on	ADP
eurjchem-2165	202	9	the	the	DET
eurjchem-2165	202	10	-nh2	-nh2	PROPN
eurjchem-2165	202	11	group	group	NOUN
eurjchem-2165	202	12	and	and	CCONJ
eurjchem-2165	202	13	partially	partially	ADV
eurjchem-2165	202	14	located	locate	VERB
eurjchem-2165	202	15	on	on	ADP
eurjchem-2165	202	16	(	(	PUNCT
eurjchem-2165	202	17	n3	n3	NOUN
eurjchem-2165	202	18	-	-	PUNCT
eurjchem-2165	202	19	c1	c1	NOUN
eurjchem-2165	202	20	)	)	PUNCT
eurjchem-2165	202	21	,	,	PUNCT
eurjchem-2165	202	22	(	(	PUNCT
eurjchem-2165	202	23	c2	c2	PROPN
eurjchem-2165	202	24	-	-	PUNCT
eurjchem-2165	202	25	h5	h5	PROPN
eurjchem-2165	202	26	)	)	PUNCT
eurjchem-2165	202	27	bonds	bond	NOUN
eurjchem-2165	202	28	in	in	ADP
eurjchem-2165	202	29	the	the	DET
eurjchem-2165	202	30	triazole	triazole	NOUN
eurjchem-2165	202	31	ring	ring	NOUN
eurjchem-2165	202	32	(	(	PUNCT
eurjchem-2165	202	33	figure	figure	NOUN
eurjchem-2165	202	34	3	3	NUM
eurjchem-2165	202	35	)	)	PUNCT
eurjchem-2165	202	36	.	.	PUNCT
eurjchem-2165	203	1	the	the	DET
eurjchem-2165	203	2	importance	importance	NOUN
eurjchem-2165	203	3	of	of	ADP
eurjchem-2165	203	4	homo	homo	NOUN
eurjchem-2165	203	5	and	and	CCONJ
eurjchem-2165	203	6	lumo	lumo	NOUN
eurjchem-2165	203	7	energy	energy	NOUN
eurjchem-2165	203	8	can	can	AUX
eurjchem-2165	203	9	be	be	AUX
eurjchem-2165	203	10	used	use	VERB
eurjchem-2165	203	11	to	to	PART
eurjchem-2165	203	12	describe	describe	VERB
eurjchem-2165	203	13	a	a	DET
eurjchem-2165	203	14	molecule	molecule	NOUN
eurjchem-2165	203	15	’s	’s	PART
eurjchem-2165	203	16	potential	potential	NOUN
eurjchem-2165	203	17	to	to	PART
eurjchem-2165	203	18	donate	donate	VERB
eurjchem-2165	203	19	and	and	CCONJ
eurjchem-2165	203	20	receive	receive	VERB
eurjchem-2165	203	21	electrons	electron	NOUN
eurjchem-2165	203	22	.	.	PUNCT
eurjchem-2165	204	1	electronic	electronic	ADJ
eurjchem-2165	204	2	and	and	CCONJ
eurjchem-2165	204	3	optical	optical	ADJ
eurjchem-2165	204	4	properties	property	NOUN
eurjchem-2165	204	5	,	,	PUNCT
eurjchem-2165	204	6	luminescence	luminescence	NOUN
eurjchem-2165	204	7	,	,	PUNCT
eurjchem-2165	204	8	photochemical	photochemical	ADJ
eurjchem-2165	204	9	reactions	reaction	NOUN
eurjchem-2165	204	10	,	,	PUNCT
eurjchem-2165	204	11	uv	uv	NOUN
eurjchem-2165	204	12	-	-	PUNCT
eurjchem-2165	204	13	vis	vis	X
eurjchem-2165	204	14	,	,	PUNCT
eurjchem-2165	204	15	quantum	quantum	ADJ
eurjchem-2165	204	16	chemistry	chemistry	NOUN
eurjchem-2165	204	17	,	,	PUNCT
eurjchem-2165	204	18	and	and	CCONJ
eurjchem-2165	204	19	pharmaceutical	pharmaceutical	NOUN
eurjchem-2165	204	20	research	research	NOUN
eurjchem-2165	204	21	all	all	PRON
eurjchem-2165	204	22	benefit	benefit	VERB
eurjchem-2165	204	23	from	from	ADP
eurjchem-2165	204	24	understanding	understand	VERB
eurjchem-2165	204	25	molecular	molecular	ADJ
eurjchem-2165	204	26	orbitals	orbital	NOUN
eurjchem-2165	204	27	,	,	PUNCT
eurjchem-2165	204	28	as	as	ADV
eurjchem-2165	204	29	well	well	ADV
eurjchem-2165	204	30	as	as	ADP
eurjchem-2165	204	31	biological	biological	ADJ
eurjchem-2165	204	32	processes	process	NOUN
eurjchem-2165	204	33	[	[	X
eurjchem-2165	204	34	44	44	NUM
eurjchem-2165	204	35	-	-	SYM
eurjchem-2165	204	36	46	46	NUM
eurjchem-2165	204	37	]	]	PUNCT
eurjchem-2165	204	38	.	.	PUNCT
eurjchem-2165	205	1	the	the	DET
eurjchem-2165	205	2	fmo	fmo	NOUN
eurjchem-2165	205	3	’s	’s	PART
eurjchem-2165	205	4	energy	energy	NOUN
eurjchem-2165	205	5	gap	gap	NOUN
eurjchem-2165	205	6	(	(	PUNCT
eurjchem-2165	205	7	δehomolumo	δehomolumo	NOUN
eurjchem-2165	205	8	)	)	PUNCT
eurjchem-2165	205	9	of	of	ADP
eurjchem-2165	205	10	the	the	DET
eurjchem-2165	205	11	described	describe	VERB
eurjchem-2165	205	12	organic	organic	ADJ
eurjchem-2165	205	13	molecule	molecule	NOUN
eurjchem-2165	205	14	was	be	AUX
eurjchem-2165	205	15	found	find	VERB
eurjchem-2165	205	16	to	to	PART
eurjchem-2165	205	17	be	be	AUX
eurjchem-2165	205	18	6.26	6.26	NUM
eurjchem-2165	205	19	ev	ev	NOUN
eurjchem-2165	205	20	,	,	PUNCT
eurjchem-2165	205	21	which	which	PRON
eurjchem-2165	205	22	explains	explain	VERB
eurjchem-2165	205	23	the	the	DET
eurjchem-2165	205	24	charge	charge	NOUN
eurjchem-2165	205	25	transfer	transfer	NOUN
eurjchem-2165	205	26	interactions	interaction	NOUN
eurjchem-2165	205	27	within	within	ADP
eurjchem-2165	205	28	the	the	DET
eurjchem-2165	205	29	molecule	molecule	NOUN
eurjchem-2165	205	30	.	.	PUNCT
eurjchem-2165	206	1	moreover	moreover	ADV
eurjchem-2165	206	2	,	,	PUNCT
eurjchem-2165	206	3	by	by	ADP
eurjchem-2165	206	4	using	use	VERB
eurjchem-2165	206	5	homo	homo	NOUN
eurjchem-2165	206	6	and	and	CCONJ
eurjchem-2165	206	7	lumo	lumo	NOUN
eurjchem-2165	206	8	energy	energy	NOUN
eurjchem-2165	206	9	values	value	NOUN
eurjchem-2165	206	10	for	for	ADP
eurjchem-2165	206	11	4	4	NUM
eurjchem-2165	206	12	-	-	PUNCT
eurjchem-2165	206	13	aht	aht	NOUN
eurjchem-2165	206	14	,	,	PUNCT
eurjchem-2165	206	15	electron	electron	NOUN
eurjchem-2165	206	16	affinity	affinity	NOUN
eurjchem-2165	206	17	(	(	PUNCT
eurjchem-2165	206	18	a	a	X
eurjchem-2165	206	19	)	)	PUNCT
eurjchem-2165	206	20	,	,	PUNCT
eurjchem-2165	206	21	electronegativity	electronegativity	NOUN
eurjchem-2165	206	22	(	(	PUNCT
eurjchem-2165	206	23	𝜒𝜒	𝜒𝜒	NOUN
eurjchem-2165	206	24	)	)	PUNCT
eurjchem-2165	206	25	,	,	PUNCT
eurjchem-2165	206	26	ionization	ionization	NOUN
eurjchem-2165	206	27	potential	potential	NOUN
eurjchem-2165	206	28	(	(	PUNCT
eurjchem-2165	206	29	i	i	NOUN
eurjchem-2165	206	30	)	)	PUNCT
eurjchem-2165	206	31	,	,	PUNCT
eurjchem-2165	206	32	chemical	chemical	NOUN
eurjchem-2165	206	33	potential	potential	NOUN
eurjchem-2165	206	34	(	(	PUNCT
eurjchem-2165	206	35	𝜇𝜇𝑐𝑐	𝜇𝜇𝑐𝑐	ADJ
eurjchem-2165	206	36	)	)	PUNCT
eurjchem-2165	206	37	,	,	PUNCT
eurjchem-2165	206	38	softness	softness	NOUN
eurjchem-2165	206	39	(	(	PUNCT
eurjchem-2165	206	40	𝜎𝜎	𝜎𝜎	PROPN
eurjchem-2165	206	41	)	)	PUNCT
eurjchem-2165	206	42	,	,	PUNCT
eurjchem-2165	206	43	hardness	hardness	INTJ
eurjchem-2165	206	44	(	(	PUNCT
eurjchem-2165	206	45	𝜂𝜂	𝜂𝜂	NOUN
eurjchem-2165	206	46	)	)	PUNCT
eurjchem-2165	206	47	and	and	CCONJ
eurjchem-2165	206	48	electrophilicity	electrophilicity	NOUN
eurjchem-2165	206	49	index	index	NOUN
eurjchem-2165	206	50	(	(	PUNCT
eurjchem-2165	206	51	𝜔𝜔	𝜔𝜔	PROPN
eurjchem-2165	206	52	)	)	PUNCT
eurjchem-2165	206	53	can	can	AUX
eurjchem-2165	206	54	be	be	AUX
eurjchem-2165	206	55	computed	compute	VERB
eurjchem-2165	206	56	as	as	SCONJ
eurjchem-2165	206	57	their	their	PRON
eurjchem-2165	206	58	values	value	NOUN
eurjchem-2165	206	59	are	be	AUX
eurjchem-2165	206	60	listed	list	VERB
eurjchem-2165	206	61	in	in	ADP
eurjchem-2165	206	62	table	table	NOUN
eurjchem-2165	206	63	7	7	NUM
eurjchem-2165	206	64	.	.	PUNCT
eurjchem-2165	207	1	the	the	DET
eurjchem-2165	207	2	chemical	chemical	NOUN
eurjchem-2165	207	3	softness	softness	NOUN
eurjchem-2165	207	4	of	of	ADP
eurjchem-2165	207	5	the	the	DET
eurjchem-2165	207	6	title	title	NOUN
eurjchem-2165	207	7	molecule	molecule	NOUN
eurjchem-2165	207	8	is	be	AUX
eurjchem-2165	207	9	0.32	0.32	NUM
eurjchem-2165	207	10	ev	ev	NOUN
eurjchem-2165	207	11	,	,	PUNCT
eurjchem-2165	207	12	while	while	SCONJ
eurjchem-2165	207	13	the	the	DET
eurjchem-2165	207	14	chemical	chemical	NOUN
eurjchem-2165	207	15	hardness	hardness	NOUN
eurjchem-2165	207	16	is	be	AUX
eurjchem-2165	207	17	3.13	3.13	NUM
eurjchem-2165	207	18	ev	ev	NOUN
eurjchem-2165	207	19	,	,	PUNCT
eurjchem-2165	207	20	indicating	indicate	VERB
eurjchem-2165	207	21	that	that	SCONJ
eurjchem-2165	207	22	the	the	DET
eurjchem-2165	207	23	4	4	NUM
eurjchem-2165	207	24	-	-	PUNCT
eurjchem-2165	207	25	aht	aht	NOUN
eurjchem-2165	207	26	molecule	molecule	NOUN
eurjchem-2165	207	27	has	have	VERB
eurjchem-2165	207	28	strength	strength	NOUN
eurjchem-2165	207	29	as	as	ADV
eurjchem-2165	207	30	well	well	ADV
eurjchem-2165	207	31	as	as	ADP
eurjchem-2165	207	32	good	good	ADJ
eurjchem-2165	207	33	chemical	chemical	NOUN
eurjchem-2165	207	34	stability	stability	NOUN
eurjchem-2165	207	35	.	.	PUNCT
eurjchem-2165	208	1	the	the	DET
eurjchem-2165	208	2	calculated	calculate	VERB
eurjchem-2165	208	3	value	value	NOUN
eurjchem-2165	208	4	of	of	ADP
eurjchem-2165	208	5	the	the	DET
eurjchem-2165	208	6	electrophilicity	electrophilicity	NOUN
eurjchem-2165	208	7	index	index	NOUN
eurjchem-2165	208	8	was	be	AUX
eurjchem-2165	208	9	found	find	VERB
eurjchem-2165	208	10	to	to	PART
eurjchem-2165	208	11	have	have	VERB
eurjchem-2165	208	12	2.62	2.62	NUM
eurjchem-2165	208	13	ev	ev	NOUN
eurjchem-2165	208	14	.	.	PUNCT
eurjchem-2165	209	1	the	the	DET
eurjchem-2165	209	2	electrophilicity	electrophilicity	NOUN
eurjchem-2165	209	3	index	index	NOUN
eurjchem-2165	209	4	of	of	ADP
eurjchem-2165	209	5	a	a	DET
eurjchem-2165	209	6	molecule	molecule	NOUN
eurjchem-2165	209	7	shows	show	VERB
eurjchem-2165	209	8	a	a	DET
eurjchem-2165	209	9	compound	compound	NOUN
eurjchem-2165	209	10	’s	’s	PART
eurjchem-2165	209	11	ability	ability	NOUN
eurjchem-2165	209	12	to	to	PART
eurjchem-2165	209	13	bind	bind	VERB
eurjchem-2165	209	14	to	to	ADP
eurjchem-2165	209	15	biomolecules	biomolecule	NOUN
eurjchem-2165	209	16	[	[	X
eurjchem-2165	209	17	44	44	NUM
eurjchem-2165	209	18	-	-	SYM
eurjchem-2165	209	19	46	46	NUM
eurjchem-2165	209	20	]	]	PUNCT
eurjchem-2165	209	21	.	.	PUNCT
eurjchem-2165	210	1	the	the	PRON
eurjchem-2165	210	2	higher	high	ADJ
eurjchem-2165	210	3	the	the	DET
eurjchem-2165	210	4	value	value	NOUN
eurjchem-2165	210	5	of	of	ADP
eurjchem-2165	210	6	the	the	DET
eurjchem-2165	210	7	electrophilicity	electrophilicity	NOUN
eurjchem-2165	210	8	index	index	NOUN
eurjchem-2165	210	9	of	of	ADP
eurjchem-2165	210	10	the	the	DET
eurjchem-2165	210	11	described	describe	VERB
eurjchem-2165	210	12	molecule	molecule	NOUN
eurjchem-2165	210	13	,	,	PUNCT
eurjchem-2165	210	14	the	the	PRON
eurjchem-2165	210	15	greater	great	ADJ
eurjchem-2165	210	16	its	its	PRON
eurjchem-2165	210	17	binding	bind	VERB
eurjchem-2165	210	18	potential	potential	NOUN
eurjchem-2165	210	19	with	with	ADP
eurjchem-2165	210	20	biomolecules	biomolecule	NOUN
eurjchem-2165	210	21	and	and	CCONJ
eurjchem-2165	210	22	its	its	PRON
eurjchem-2165	210	23	ability	ability	NOUN
eurjchem-2165	210	24	to	to	PART
eurjchem-2165	210	25	function	function	VERB
eurjchem-2165	210	26	as	as	ADP
eurjchem-2165	210	27	an	an	DET
eurjchem-2165	210	28	electrophilic	electrophilic	ADJ
eurjchem-2165	210	29	species	specie	NOUN
eurjchem-2165	210	30	.	.	PUNCT
eurjchem-2165	211	1	the	the	DET
eurjchem-2165	211	2	density	density	NOUN
eurjchem-2165	211	3	of	of	ADP
eurjchem-2165	211	4	states	state	NOUN
eurjchem-2165	211	5	(	(	PUNCT
eurjchem-2165	211	6	dos	dos	PROPN
eurjchem-2165	211	7	)	)	PUNCT
eurjchem-2165	211	8	,	,	PUNCT
eurjchem-2165	211	9	a	a	DET
eurjchem-2165	211	10	key	key	ADJ
eurjchem-2165	211	11	concept	concept	NOUN
eurjchem-2165	211	12	in	in	ADP
eurjchem-2165	211	13	quantum	quantum	ADJ
eurjchem-2165	211	14	chemistry	chemistry	NOUN
eurjchem-2165	211	15	and	and	CCONJ
eurjchem-2165	211	16	physics	physics	NOUN
eurjchem-2165	211	17	,	,	PUNCT
eurjchem-2165	211	18	is	be	AUX
eurjchem-2165	211	19	the	the	DET
eurjchem-2165	211	20	number	number	NOUN
eurjchem-2165	211	21	of	of	ADP
eurjchem-2165	211	22	electronic	electronic	ADJ
eurjchem-2165	211	23	states	state	NOUN
eurjchem-2165	211	24	in	in	ADP
eurjchem-2165	211	25	a	a	DET
eurjchem-2165	211	26	unit	unit	NOUN
eurjchem-2165	211	27	energy	energy	NOUN
eurjchem-2165	211	28	interval	interval	NOUN
eurjchem-2165	211	29	[	[	X
eurjchem-2165	211	30	47	47	NUM
eurjchem-2165	211	31	]	]	PUNCT
eurjchem-2165	211	32	.	.	PUNCT
eurjchem-2165	212	1	the	the	DET
eurjchem-2165	212	2	occupied	occupy	VERB
eurjchem-2165	212	3	and	and	CCONJ
eurjchem-2165	212	4	unoccupied	unoccupied	ADJ
eurjchem-2165	212	5	molecular	molecular	ADJ
eurjchem-2165	212	6	orbitals	orbital	NOUN
eurjchem-2165	212	7	of	of	ADP
eurjchem-2165	212	8	the	the	DET
eurjchem-2165	212	9	corresponding	corresponding	ADJ
eurjchem-2165	212	10	molecule	molecule	NOUN
eurjchem-2165	212	11	are	be	AUX
eurjchem-2165	212	12	visually	visually	ADV
eurjchem-2165	212	13	represented	represent	VERB
eurjchem-2165	212	14	in	in	ADP
eurjchem-2165	212	15	the	the	DET
eurjchem-2165	212	16	dos	do	NOUN
eurjchem-2165	212	17	spectrum	spectrum	NOUN
eurjchem-2165	212	18	[	[	X
eurjchem-2165	212	19	48	48	NUM
eurjchem-2165	212	20	]	]	PUNCT
eurjchem-2165	212	21	.	.	PUNCT
eurjchem-2165	213	1	dos	do	NOUN
eurjchem-2165	213	2	contributions	contribution	NOUN
eurjchem-2165	213	3	reinforced	reinforce	VERB
eurjchem-2165	213	4	the	the	DET
eurjchem-2165	213	5	facts	fact	NOUN
eurjchem-2165	213	6	obtained	obtain	VERB
eurjchem-2165	213	7	by	by	ADP
eurjchem-2165	213	8	fmos	fmos	PROPN
eurjchem-2165	213	9	.	.	PUNCT
eurjchem-2165	214	1	the	the	DET
eurjchem-2165	214	2	graphs	graph	NOUN
eurjchem-2165	214	3	of	of	ADP
eurjchem-2165	214	4	dos	do	NOUN
eurjchem-2165	214	5	calculations	calculation	NOUN
eurjchem-2165	214	6	are	be	AUX
eurjchem-2165	214	7	shown	show	VERB
eurjchem-2165	214	8	in	in	ADP
eurjchem-2165	214	9	figure	figure	NOUN
eurjchem-2165	214	10	4	4	NUM
eurjchem-2165	214	11	.	.	PUNCT
eurjchem-2165	214	12	celik	celik	VERB
eurjchem-2165	214	13	and	and	CCONJ
eurjchem-2165	214	14	yurdakul	yurdakul	PROPN
eurjchem-2165	214	15	/	/	SYM
eurjchem-2165	214	16	european	european	ADJ
eurjchem-2165	214	17	journal	journal	PROPN
eurjchem-2165	214	18	of	of	ADP
eurjchem-2165	214	19	chemistry	chemistry	NOUN
eurjchem-2165	214	20	12	12	NUM
eurjchem-2165	214	21	(	(	PUNCT
eurjchem-2165	214	22	4	4	NUM
eurjchem-2165	214	23	)	)	PUNCT
eurjchem-2165	214	24	(	(	PUNCT
eurjchem-2165	214	25	2021	2021	NUM
eurjchem-2165	214	26	)	)	PUNCT
eurjchem-2165	214	27	401	401	NUM
eurjchem-2165	214	28	-	-	SYM
eurjchem-2165	214	29	411	411	NUM
eurjchem-2165	214	30	407	407	NUM
eurjchem-2165	214	31	2021	2021	NUM
eurjchem-2165	214	32	–	–	PUNCT
eurjchem-2165	214	33	european	european	ADJ
eurjchem-2165	214	34	journal	journal	NOUN
eurjchem-2165	214	35	of	of	ADP
eurjchem-2165	214	36	chemistry	chemistry	NOUN
eurjchem-2165	214	37	–	–	PUNCT
eurjchem-2165	214	38	cc	cc	NOUN
eurjchem-2165	214	39	by	by	ADP
eurjchem-2165	214	40	nc	nc	PROPN
eurjchem-2165	214	41	–	–	PUNCT
eurjchem-2165	214	42	doi	doi	PROPN
eurjchem-2165	214	43	:	:	PUNCT
eurjchem-2165	214	44	10.5155	10.5155	NUM
eurjchem-2165	214	45	/	/	SYM
eurjchem-2165	214	46	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	214	47	-	-	PUNCT
eurjchem-2165	214	48	411.2165	411.2165	NUM
eurjchem-2165	214	49	table	table	NOUN
eurjchem-2165	214	50	8	8	NUM
eurjchem-2165	214	51	.	.	PUNCT
eurjchem-2165	214	52	comparison	comparison	NOUN
eurjchem-2165	214	53	of	of	ADP
eurjchem-2165	214	54	nbo	nbo	PROPN
eurjchem-2165	214	55	,	,	PUNCT
eurjchem-2165	214	56	hirshfeld	hirshfeld	PROPN
eurjchem-2165	214	57	and	and	CCONJ
eurjchem-2165	214	58	apt	apt	ADJ
eurjchem-2165	214	59	atomic	atomic	ADJ
eurjchem-2165	214	60	charges	charge	NOUN
eurjchem-2165	214	61	for	for	ADP
eurjchem-2165	214	62	title	title	NOUN
eurjchem-2165	214	63	compound	compound	NOUN
eurjchem-2165	214	64	at	at	ADP
eurjchem-2165	214	65	b3lyp	b3lyp	NOUN
eurjchem-2165	214	66	method	method	NOUN
eurjchem-2165	214	67	with	with	ADP
eurjchem-2165	214	68	6311++g(d	6311++g(d	PRON
eurjchem-2165	214	69	,	,	PUNCT
eurjchem-2165	214	70	p	p	NOUN
eurjchem-2165	214	71	)	)	PUNCT
eurjchem-2165	214	72	basis	basis	NOUN
eurjchem-2165	214	73	set	set	NOUN
eurjchem-2165	214	74	.	.	PUNCT
eurjchem-2165	215	1	atoms	atom	NOUN
eurjchem-2165	215	2	apt	apt	ADJ
eurjchem-2165	215	3	hirshfeld	hirshfeld	PROPN
eurjchem-2165	215	4	nbo	nbo	PROPN
eurjchem-2165	215	5	c1	c1	PROPN
eurjchem-2165	215	6	0.246	0.246	NUM
eurjchem-2165	215	7	0.055	0.055	NUM
eurjchem-2165	215	8	0.195	0.195	NUM
eurjchem-2165	215	9	c2	c2	PROPN
eurjchem-2165	215	10	0.199	0.199	NUM
eurjchem-2165	215	11	0.043	0.043	NUM
eurjchem-2165	215	12	0.167	0.167	NUM
eurjchem-2165	215	13	n3	n3	NOUN
eurjchem-2165	215	14	-0.165	-0.165	NUM
eurjchem-2165	215	15	-0.001	-0.001	X
eurjchem-2165	215	16	-0.271	-0.271	PUNCT
eurjchem-2165	215	17	h4	h4	PROPN
eurjchem-2165	215	18	0.100	0.100	NUM
eurjchem-2165	215	19	0.074	0.074	NUM
eurjchem-2165	215	20	0.210	0.210	NUM
eurjchem-2165	215	21	h5	h5	PROPN
eurjchem-2165	215	22	0.087	0.087	NUM
eurjchem-2165	215	23	0.069	0.069	NUM
eurjchem-2165	215	24	0.200	0.200	NUM
eurjchem-2165	215	25	n6	n6	PROPN
eurjchem-2165	215	26	-0.295	-0.295	PROPN
eurjchem-2165	215	27	-0.173	-0.173	PROPN
eurjchem-2165	215	28	-0.297	-0.297	PUNCT
eurjchem-2165	216	1	n7	n7	PROPN
eurjchem-2165	216	2	-0.295	-0.295	NOUN
eurjchem-2165	216	3	-0.176	-0.176	X
eurjchem-2165	216	4	-0.306	-0.306	SYM
eurjchem-2165	216	5	n8	n8	PROPN
eurjchem-2165	216	6	-0.175	-0.175	PUNCT
eurjchem-2165	216	7	-0.151	-0.151	PUNCT
eurjchem-2165	216	8	-0.622	-0.622	NOUN
eurjchem-2165	216	9	h9	h9	NOUN
eurjchem-2165	216	10	0.149	0.149	NUM
eurjchem-2165	216	11	0.130	0.130	NUM
eurjchem-2165	216	12	0.362	0.362	NUM
eurjchem-2165	216	13	h10	h10	NOUN
eurjchem-2165	216	14	0.149	0.149	NUM
eurjchem-2165	216	15	0.130	0.130	NUM
eurjchem-2165	216	16	0.362	0.362	NUM
eurjchem-2165	216	17	figure	figure	NOUN
eurjchem-2165	216	18	4	4	NUM
eurjchem-2165	216	19	.	.	PUNCT
eurjchem-2165	217	1	density	density	NOUN
eurjchem-2165	217	2	of	of	ADP
eurjchem-2165	217	3	states	state	NOUN
eurjchem-2165	217	4	diagram	diagram	NOUN
eurjchem-2165	217	5	for	for	ADP
eurjchem-2165	217	6	4	4	NUM
eurjchem-2165	217	7	-	-	PUNCT
eurjchem-2165	217	8	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	217	9	-	-	NOUN
eurjchem-2165	217	10	triazole	triazole	NOUN
eurjchem-2165	217	11	.	.	PUNCT
eurjchem-2165	218	1	figure	figure	NOUN
eurjchem-2165	218	2	5	5	NUM
eurjchem-2165	218	3	.	.	X
eurjchem-2165	219	1	3d	3d	NOUN
eurjchem-2165	219	2	and	and	CCONJ
eurjchem-2165	219	3	2d	2d	NUM
eurjchem-2165	219	4	molecular	molecular	ADJ
eurjchem-2165	219	5	surface	surface	NOUN
eurjchem-2165	219	6	maps	map	NOUN
eurjchem-2165	219	7	of	of	ADP
eurjchem-2165	219	8	4	4	NUM
eurjchem-2165	219	9	-	-	PUNCT
eurjchem-2165	219	10	amino-4h-1,2,4	amino-4h-1,2,4	NOUN
eurjchem-2165	219	11	-	-	NOUN
eurjchem-2165	219	12	triazole	triazole	NOUN
eurjchem-2165	219	13	.	.	PUNCT
eurjchem-2165	220	1	3.5	3.5	NUM
eurjchem-2165	220	2	.	.	PUNCT
eurjchem-2165	221	1	molecular	molecular	ADJ
eurjchem-2165	221	2	electrostatic	electrostatic	ADJ
eurjchem-2165	221	3	potential	potential	NOUN
eurjchem-2165	221	4	the	the	DET
eurjchem-2165	221	5	molecular	molecular	ADJ
eurjchem-2165	221	6	electrostatic	electrostatic	ADJ
eurjchem-2165	221	7	potential	potential	NOUN
eurjchem-2165	221	8	(	(	PUNCT
eurjchem-2165	221	9	mesp	mesp	ADJ
eurjchem-2165	221	10	)	)	PUNCT
eurjchem-2165	221	11	surface	surface	NOUN
eurjchem-2165	221	12	for	for	ADP
eurjchem-2165	221	13	the	the	DET
eurjchem-2165	221	14	4	4	NUM
eurjchem-2165	221	15	-	-	PUNCT
eurjchem-2165	221	16	aht	aht	NOUN
eurjchem-2165	221	17	molecule	molecule	NOUN
eurjchem-2165	221	18	can	can	AUX
eurjchem-2165	221	19	be	be	AUX
eurjchem-2165	221	20	seen	see	VERB
eurjchem-2165	221	21	as	as	ADP
eurjchem-2165	221	22	a	a	DET
eurjchem-2165	221	23	plot	plot	NOUN
eurjchem-2165	221	24	of	of	ADP
eurjchem-2165	221	25	electrostatic	electrostatic	ADJ
eurjchem-2165	221	26	potential	potential	NOUN
eurjchem-2165	221	27	on	on	ADP
eurjchem-2165	221	28	total	total	ADJ
eurjchem-2165	221	29	electron	electron	NOUN
eurjchem-2165	221	30	density	density	NOUN
eurjchem-2165	221	31	.	.	PUNCT
eurjchem-2165	222	1	it	it	PRON
eurjchem-2165	222	2	depicts	depict	VERB
eurjchem-2165	222	3	the	the	DET
eurjchem-2165	222	4	distribution	distribution	NOUN
eurjchem-2165	222	5	of	of	ADP
eurjchem-2165	222	6	charge	charge	NOUN
eurjchem-2165	222	7	or	or	CCONJ
eurjchem-2165	222	8	electron	electron	NOUN
eurjchem-2165	222	9	density	density	NOUN
eurjchem-2165	222	10	within	within	ADP
eurjchem-2165	222	11	the	the	DET
eurjchem-2165	222	12	molecule	molecule	NOUN
eurjchem-2165	222	13	.	.	PUNCT
eurjchem-2165	223	1	figure	figure	NOUN
eurjchem-2165	223	2	5	5	NUM
eurjchem-2165	223	3	shows	show	VERB
eurjchem-2165	223	4	mep	mep	PROPN
eurjchem-2165	223	5	,	,	PUNCT
eurjchem-2165	223	6	3d	3d	NOUN
eurjchem-2165	223	7	,	,	PUNCT
eurjchem-2165	223	8	and	and	CCONJ
eurjchem-2165	223	9	2d	2d	NUM
eurjchem-2165	223	10	contour	contour	NOUN
eurjchem-2165	223	11	plot	plot	NOUN
eurjchem-2165	223	12	maps	map	NOUN
eurjchem-2165	223	13	of	of	ADP
eurjchem-2165	223	14	the	the	DET
eurjchem-2165	223	15	4	4	NUM
eurjchem-2165	223	16	-	-	PUNCT
eurjchem-2165	223	17	aht	aht	NOUN
eurjchem-2165	223	18	created	create	VERB
eurjchem-2165	223	19	with	with	ADP
eurjchem-2165	223	20	the	the	DET
eurjchem-2165	223	21	gaussview	gaussview	NOUN
eurjchem-2165	223	22	5.0	5.0	NUM
eurjchem-2165	223	23	visualization	visualization	NOUN
eurjchem-2165	223	24	program	program	NOUN
eurjchem-2165	223	25	.	.	PUNCT
eurjchem-2165	224	1	the	the	DET
eurjchem-2165	224	2	varying	vary	VERB
eurjchem-2165	224	3	values	value	NOUN
eurjchem-2165	224	4	of	of	ADP
eurjchem-2165	224	5	the	the	DET
eurjchem-2165	224	6	electrostatic	electrostatic	ADJ
eurjchem-2165	224	7	potential	potential	NOUN
eurjchem-2165	224	8	are	be	AUX
eurjchem-2165	224	9	represented	represent	VERB
eurjchem-2165	224	10	by	by	ADP
eurjchem-2165	224	11	varying	vary	VERB
eurjchem-2165	224	12	colors	color	NOUN
eurjchem-2165	224	13	.	.	PUNCT
eurjchem-2165	225	1	that	that	PRON
eurjchem-2165	225	2	is	be	AUX
eurjchem-2165	225	3	,	,	PUNCT
eurjchem-2165	225	4	blue	blue	ADJ
eurjchem-2165	225	5	,	,	PUNCT
eurjchem-2165	225	6	green	green	ADJ
eurjchem-2165	225	7	,	,	PUNCT
eurjchem-2165	225	8	and	and	CCONJ
eurjchem-2165	225	9	red	red	ADJ
eurjchem-2165	225	10	colors	color	NOUN
eurjchem-2165	225	11	show	show	VERB
eurjchem-2165	225	12	the	the	DET
eurjchem-2165	225	13	regions	region	NOUN
eurjchem-2165	225	14	of	of	ADP
eurjchem-2165	225	15	the	the	DET
eurjchem-2165	225	16	most	most	ADV
eurjchem-2165	225	17	positive	positive	ADJ
eurjchem-2165	225	18	electrostatic	electrostatic	ADJ
eurjchem-2165	225	19	potential	potential	NOUN
eurjchem-2165	225	20	,	,	PUNCT
eurjchem-2165	225	21	the	the	DET
eurjchem-2165	225	22	region	region	NOUN
eurjchem-2165	225	23	of	of	ADP
eurjchem-2165	225	24	zero	zero	NUM
eurjchem-2165	225	25	potential	potential	NOUN
eurjchem-2165	225	26	,	,	PUNCT
eurjchem-2165	225	27	and	and	CCONJ
eurjchem-2165	225	28	the	the	DET
eurjchem-2165	225	29	regions	region	NOUN
eurjchem-2165	225	30	of	of	ADP
eurjchem-2165	225	31	the	the	DET
eurjchem-2165	225	32	most	most	ADV
eurjchem-2165	225	33	negative	negative	ADJ
eurjchem-2165	225	34	electrostatic	electrostatic	ADJ
eurjchem-2165	225	35	potential	potential	NOUN
eurjchem-2165	225	36	,	,	PUNCT
eurjchem-2165	225	37	respectively	respectively	ADV
eurjchem-2165	225	38	[	[	X
eurjchem-2165	225	39	49	49	NUM
eurjchem-2165	225	40	]	]	PUNCT
eurjchem-2165	225	41	.	.	PUNCT
eurjchem-2165	226	1	here	here	ADV
eurjchem-2165	226	2	,	,	PUNCT
eurjchem-2165	226	3	the	the	DET
eurjchem-2165	226	4	positive	positive	ADJ
eurjchem-2165	226	5	electrostatic	electrostatic	ADJ
eurjchem-2165	226	6	potential	potential	NOUN
eurjchem-2165	226	7	(	(	PUNCT
eurjchem-2165	226	8	blue	blue	ADJ
eurjchem-2165	226	9	region	region	NOUN
eurjchem-2165	226	10	)	)	PUNCT
eurjchem-2165	226	11	is	be	AUX
eurjchem-2165	226	12	related	relate	VERB
eurjchem-2165	226	13	to	to	ADP
eurjchem-2165	226	14	the	the	DET
eurjchem-2165	226	15	repulsion	repulsion	NOUN
eurjchem-2165	226	16	of	of	ADP
eurjchem-2165	226	17	a	a	DET
eurjchem-2165	226	18	proton	proton	NOUN
eurjchem-2165	226	19	by	by	ADP
eurjchem-2165	226	20	the	the	DET
eurjchem-2165	226	21	nuclei	nucleus	NOUN
eurjchem-2165	226	22	,	,	PUNCT
eurjchem-2165	226	23	whereas	whereas	SCONJ
eurjchem-2165	226	24	the	the	DET
eurjchem-2165	226	25	negative	negative	ADJ
eurjchem-2165	226	26	electrostatic	electrostatic	ADJ
eurjchem-2165	226	27	potential	potential	NOUN
eurjchem-2165	226	28	(	(	PUNCT
eurjchem-2165	226	29	red	red	ADJ
eurjchem-2165	226	30	and	and	CCONJ
eurjchem-2165	226	31	yellow	yellow	ADJ
eurjchem-2165	226	32	)	)	PUNCT
eurjchem-2165	226	33	corresponds	correspond	VERB
eurjchem-2165	226	34	to	to	ADP
eurjchem-2165	226	35	the	the	DET
eurjchem-2165	226	36	attraction	attraction	NOUN
eurjchem-2165	226	37	of	of	ADP
eurjchem-2165	226	38	a	a	DET
eurjchem-2165	226	39	proton	proton	NOUN
eurjchem-2165	226	40	by	by	ADP
eurjchem-2165	226	41	the	the	DET
eurjchem-2165	226	42	molecule	molecule	NOUN
eurjchem-2165	226	43	’s	’s	PART
eurjchem-2165	226	44	accumulated	accumulate	VERB
eurjchem-2165	226	45	electron	electron	NOUN
eurjchem-2165	226	46	density	density	NOUN
eurjchem-2165	226	47	.	.	PUNCT
eurjchem-2165	227	1	the	the	DET
eurjchem-2165	227	2	color	color	NOUN
eurjchem-2165	227	3	range	range	NOUN
eurjchem-2165	227	4	for	for	ADP
eurjchem-2165	227	5	the	the	DET
eurjchem-2165	227	6	potential	potential	ADJ
eurjchem-2165	227	7	map	map	NOUN
eurjchem-2165	227	8	varies	vary	VERB
eurjchem-2165	227	9	from	from	ADP
eurjchem-2165	227	10	-6.562	-6.562	ADV
eurjchem-2165	227	11	to	to	ADP
eurjchem-2165	227	12	6.562	6.562	NUM
eurjchem-2165	227	13	.	.	PUNCT
eurjchem-2165	228	1	as	as	SCONJ
eurjchem-2165	228	2	seen	see	VERB
eurjchem-2165	228	3	in	in	ADP
eurjchem-2165	228	4	figure	figure	NOUN
eurjchem-2165	228	5	5	5	NUM
eurjchem-2165	228	6	,	,	PUNCT
eurjchem-2165	228	7	the	the	DET
eurjchem-2165	228	8	negative	negative	ADJ
eurjchem-2165	228	9	electrostatic	electrostatic	ADJ
eurjchem-2165	228	10	potential	potential	NOUN
eurjchem-2165	228	11	(	(	PUNCT
eurjchem-2165	228	12	red	red	ADJ
eurjchem-2165	228	13	regions	region	NOUN
eurjchem-2165	228	14	)	)	PUNCT
eurjchem-2165	228	15	is	be	AUX
eurjchem-2165	228	16	primarily	primarily	ADV
eurjchem-2165	228	17	located	locate	VERB
eurjchem-2165	228	18	over	over	ADP
eurjchem-2165	228	19	nitrogen	nitrogen	NOUN
eurjchem-2165	228	20	atoms	atom	NOUN
eurjchem-2165	228	21	(	(	PUNCT
eurjchem-2165	228	22	n6	n6	PROPN
eurjchem-2165	228	23	-	-	PUNCT
eurjchem-2165	228	24	n7	n7	PROPN
eurjchem-2165	228	25	)	)	PUNCT
eurjchem-2165	228	26	,	,	PUNCT
eurjchem-2165	228	27	which	which	PRON
eurjchem-2165	228	28	are	be	AUX
eurjchem-2165	228	29	the	the	DET
eurjchem-2165	228	30	most	most	ADV
eurjchem-2165	228	31	reactive	reactive	ADJ
eurjchem-2165	228	32	sites	site	NOUN
eurjchem-2165	228	33	for	for	ADP
eurjchem-2165	228	34	an	an	DET
eurjchem-2165	228	35	electrophilic	electrophilic	ADJ
eurjchem-2165	228	36	attack	attack	NOUN
eurjchem-2165	228	37	,	,	PUNCT
eurjchem-2165	228	38	while	while	SCONJ
eurjchem-2165	228	39	the	the	DET
eurjchem-2165	228	40	positive	positive	ADJ
eurjchem-2165	228	41	electrostatic	electrostatic	ADJ
eurjchem-2165	228	42	potential	potential	NOUN
eurjchem-2165	228	43	(	(	PUNCT
eurjchem-2165	228	44	blue	blue	ADJ
eurjchem-2165	228	45	region	region	NOUN
eurjchem-2165	228	46	)	)	PUNCT
eurjchem-2165	228	47	is	be	AUX
eurjchem-2165	228	48	primarily	primarily	ADV
eurjchem-2165	228	49	located	locate	VERB
eurjchem-2165	228	50	around	around	ADP
eurjchem-2165	228	51	the	the	DET
eurjchem-2165	228	52	-nh2	-nh2	PROPN
eurjchem-2165	228	53	group	group	NOUN
eurjchem-2165	228	54	,	,	PUNCT
eurjchem-2165	228	55	which	which	PRON
eurjchem-2165	228	56	is	be	AUX
eurjchem-2165	228	57	the	the	DET
eurjchem-2165	228	58	most	most	ADV
eurjchem-2165	228	59	reactive	reactive	ADJ
eurjchem-2165	228	60	location	location	NOUN
eurjchem-2165	228	61	for	for	ADP
eurjchem-2165	228	62	a	a	DET
eurjchem-2165	228	63	nucleophilic	nucleophilic	ADJ
eurjchem-2165	228	64	attack	attack	NOUN
eurjchem-2165	228	65	.	.	PUNCT
eurjchem-2165	229	1	3.6	3.6	NUM
eurjchem-2165	229	2	.	.	PUNCT
eurjchem-2165	230	1	charge	charge	NOUN
eurjchem-2165	230	2	analysis	analysis	NOUN
eurjchem-2165	230	3	and	and	CCONJ
eurjchem-2165	230	4	fukui	fukui	NOUN
eurjchem-2165	230	5	functions	function	VERB
eurjchem-2165	230	6	the	the	DET
eurjchem-2165	230	7	molecule	molecule	NOUN
eurjchem-2165	230	8	’s	’s	PART
eurjchem-2165	230	9	charge	charge	NOUN
eurjchem-2165	230	10	distribution	distribution	NOUN
eurjchem-2165	230	11	has	have	VERB
eurjchem-2165	230	12	a	a	DET
eurjchem-2165	230	13	major	major	ADJ
eurjchem-2165	230	14	effect	effect	NOUN
eurjchem-2165	230	15	on	on	ADP
eurjchem-2165	230	16	the	the	DET
eurjchem-2165	230	17	vibrational	vibrational	ADJ
eurjchem-2165	230	18	spectra	spectra	NOUN
eurjchem-2165	230	19	.	.	PUNCT
eurjchem-2165	231	1	the	the	DET
eurjchem-2165	231	2	hirshfeld	hirshfeld	PROPN
eurjchem-2165	231	3	,	,	PUNCT
eurjchem-2165	231	4	apt	apt	ADJ
eurjchem-2165	231	5	,	,	PUNCT
eurjchem-2165	231	6	and	and	CCONJ
eurjchem-2165	231	7	nbo	nbo	PROPN
eurjchem-2165	231	8	atomic	atomic	ADJ
eurjchem-2165	231	9	charges	charge	NOUN
eurjchem-2165	231	10	and	and	CCONJ
eurjchem-2165	231	11	fukui	fukui	NOUN
eurjchem-2165	231	12	functions	function	NOUN
eurjchem-2165	231	13	of	of	ADP
eurjchem-2165	231	14	the	the	DET
eurjchem-2165	231	15	4	4	NUM
eurjchem-2165	231	16	-	-	PUNCT
eurjchem-2165	231	17	aht	aht	NOUN
eurjchem-2165	231	18	molecule	molecule	NOUN
eurjchem-2165	231	19	were	be	AUX
eurjchem-2165	231	20	calculated	calculate	VERB
eurjchem-2165	231	21	by	by	ADP
eurjchem-2165	231	22	the	the	DET
eurjchem-2165	231	23	computational	computational	ADJ
eurjchem-2165	231	24	method	method	NOUN
eurjchem-2165	231	25	of	of	ADP
eurjchem-2165	231	26	dft	dft	PROPN
eurjchem-2165	231	27	/	/	SYM
eurjchem-2165	231	28	b3lyp	b3lyp	PROPN
eurjchem-2165	231	29	with	with	ADP
eurjchem-2165	231	30	a	a	DET
eurjchem-2165	231	31	6	6	NUM
eurjchem-2165	231	32	-	-	PUNCT
eurjchem-2165	231	33	311++g(d	311++g(d	NOUN
eurjchem-2165	231	34	,	,	PUNCT
eurjchem-2165	231	35	p	p	NOUN
eurjchem-2165	231	36	)	)	PUNCT
eurjchem-2165	231	37	basis	basis	NOUN
eurjchem-2165	231	38	set	set	NOUN
eurjchem-2165	231	39	.	.	PUNCT
eurjchem-2165	232	1	atomic	atomic	ADJ
eurjchem-2165	232	2	charge	charge	NOUN
eurjchem-2165	232	3	distribution	distribution	NOUN
eurjchem-2165	232	4	research	research	NOUN
eurjchem-2165	232	5	reveals	reveal	VERB
eurjchem-2165	232	6	the	the	DET
eurjchem-2165	232	7	magnitude	magnitude	NOUN
eurjchem-2165	232	8	of	of	ADP
eurjchem-2165	232	9	individual	individual	ADJ
eurjchem-2165	232	10	net	net	ADJ
eurjchem-2165	232	11	charges	charge	NOUN
eurjchem-2165	232	12	exhibited	exhibit	VERB
eurjchem-2165	232	13	by	by	ADP
eurjchem-2165	232	14	atoms	atom	NOUN
eurjchem-2165	232	15	.	.	PUNCT
eurjchem-2165	233	1	calculated	calculate	VERB
eurjchem-2165	233	2	atomic	atomic	ADJ
eurjchem-2165	233	3	charge	charge	NOUN
eurjchem-2165	233	4	results	result	NOUN
eurjchem-2165	233	5	are	be	AUX
eurjchem-2165	233	6	shown	show	VERB
eurjchem-2165	233	7	in	in	ADP
eurjchem-2165	233	8	table	table	NOUN
eurjchem-2165	233	9	8	8	NUM
eurjchem-2165	233	10	.	.	PUNCT
eurjchem-2165	234	1	it	it	PRON
eurjchem-2165	234	2	showed	show	VERB
eurjchem-2165	234	3	in	in	ADP
eurjchem-2165	234	4	the	the	DET
eurjchem-2165	234	5	table	table	NOUN
eurjchem-2165	234	6	that	that	SCONJ
eurjchem-2165	234	7	the	the	DET
eurjchem-2165	234	8	nitrogen	nitrogen	NOUN
eurjchem-2165	234	9	atoms	atom	NOUN
eurjchem-2165	234	10	had	have	VERB
eurjchem-2165	234	11	negative	negative	ADJ
eurjchem-2165	234	12	charge	charge	NOUN
eurjchem-2165	234	13	and	and	CCONJ
eurjchem-2165	234	14	the	the	DET
eurjchem-2165	234	15	calculated	calculate	VERB
eurjchem-2165	234	16	amount	amount	NOUN
eurjchem-2165	234	17	of	of	ADP
eurjchem-2165	234	18	negative	negative	ADJ
eurjchem-2165	234	19	charge	charge	NOUN
eurjchem-2165	234	20	for	for	ADP
eurjchem-2165	234	21	atoms	atom	NOUN
eurjchem-2165	234	22	n6	n6	PROPN
eurjchem-2165	234	23	,	,	PUNCT
eurjchem-2165	234	24	n7	n7	PROPN
eurjchem-2165	234	25	was	be	AUX
eurjchem-2165	234	26	more	more	ADJ
eurjchem-2165	234	27	than	than	ADP
eurjchem-2165	234	28	all	all	PRON
eurjchem-2165	235	1	and	and	CCONJ
eurjchem-2165	235	2	it	it	PRON
eurjchem-2165	235	3	was	be	AUX
eurjchem-2165	235	4	equal	equal	ADJ
eurjchem-2165	235	5	to	to	ADP
eurjchem-2165	235	6	-0.295	-0.295	X
eurjchem-2165	235	7	(	(	PUNCT
eurjchem-2165	235	8	in	in	ADP
eurjchem-2165	235	9	apt	apt	ADJ
eurjchem-2165	235	10	)	)	PUNCT
eurjchem-2165	235	11	.	.	PUNCT
eurjchem-2165	236	1	the	the	DET
eurjchem-2165	236	2	triazole	triazole	NOUN
eurjchem-2165	236	3	ring	ring	NOUN
eurjchem-2165	236	4	’s	’s	PART
eurjchem-2165	236	5	nitrogen	nitrogen	PROPN
eurjchem-2165	236	6	atom	atom	NOUN
eurjchem-2165	236	7	n3	n3	NOUN
eurjchem-2165	236	8	,	,	PUNCT
eurjchem-2165	236	9	which	which	PRON
eurjchem-2165	236	10	is	be	AUX
eurjchem-2165	236	11	directly	directly	ADV
eurjchem-2165	236	12	attached	attach	VERB
eurjchem-2165	236	13	to	to	ADP
eurjchem-2165	236	14	the	the	DET
eurjchem-2165	236	15	amino	amino	NOUN
eurjchem-2165	236	16	group	group	NOUN
eurjchem-2165	236	17	,	,	PUNCT
eurjchem-2165	236	18	has	have	VERB
eurjchem-2165	236	19	the	the	DET
eurjchem-2165	236	20	lowest	low	ADJ
eurjchem-2165	236	21	negative	negative	ADJ
eurjchem-2165	236	22	charge	charge	NOUN
eurjchem-2165	236	23	in	in	ADP
eurjchem-2165	236	24	the	the	DET
eurjchem-2165	236	25	ring	ring	NOUN
eurjchem-2165	236	26	.	.	PUNCT
eurjchem-2165	237	1	however	however	ADV
eurjchem-2165	237	2	,	,	PUNCT
eurjchem-2165	237	3	carbon	carbon	NOUN
eurjchem-2165	237	4	atoms	atom	NOUN
eurjchem-2165	237	5	c1	c1	PROPN
eurjchem-2165	237	6	and	and	CCONJ
eurjchem-2165	237	7	c2	c2	PROPN
eurjchem-2165	237	8	had	have	VERB
eurjchem-2165	237	9	a	a	DET
eurjchem-2165	237	10	positive	positive	ADJ
eurjchem-2165	237	11	charge	charge	NOUN
eurjchem-2165	237	12	because	because	SCONJ
eurjchem-2165	237	13	they	they	PRON
eurjchem-2165	237	14	were	be	AUX
eurjchem-2165	237	15	present	present	ADJ
eurjchem-2165	237	16	in	in	ADP
eurjchem-2165	237	17	the	the	DET
eurjchem-2165	237	18	c	c	NOUN
eurjchem-2165	237	19	-	-	PUNCT
eurjchem-2165	237	20	n	n	PRON
eurjchem-2165	237	21	structure	structure	NOUN
eurjchem-2165	237	22	.	.	PUNCT
eurjchem-2165	238	1	as	as	ADP
eurjchem-2165	238	2	a	a	DET
eurjchem-2165	238	3	result	result	NOUN
eurjchem-2165	238	4	,	,	PUNCT
eurjchem-2165	238	5	nitrogen	nitrogen	PROPN
eurjchem-2165	238	6	’s	’s	PART
eurjchem-2165	238	7	electronegativity	electronegativity	NOUN
eurjchem-2165	238	8	was	be	AUX
eurjchem-2165	238	9	greater	great	ADJ
eurjchem-2165	238	10	than	than	ADP
eurjchem-2165	238	11	carbon	carbon	NOUN
eurjchem-2165	238	12	’s	’s	NOUN
eurjchem-2165	238	13	,	,	PUNCT
eurjchem-2165	238	14	and	and	CCONJ
eurjchem-2165	238	15	it	it	PRON
eurjchem-2165	238	16	absorbed	absorb	VERB
eurjchem-2165	238	17	electrons	electron	NOUN
eurjchem-2165	238	18	into	into	ADP
eurjchem-2165	238	19	itself	itself	PRON
eurjchem-2165	238	20	.	.	PUNCT
eurjchem-2165	239	1	408	408	NUM
eurjchem-2165	239	2	celik	celik	VERB
eurjchem-2165	239	3	and	and	CCONJ
eurjchem-2165	239	4	yurdakul	yurdakul	PROPN
eurjchem-2165	239	5	/	/	SYM
eurjchem-2165	239	6	european	european	ADJ
eurjchem-2165	239	7	journal	journal	PROPN
eurjchem-2165	239	8	of	of	ADP
eurjchem-2165	239	9	chemistry	chemistry	NOUN
eurjchem-2165	239	10	12	12	NUM
eurjchem-2165	239	11	(	(	PUNCT
eurjchem-2165	239	12	4	4	NUM
eurjchem-2165	239	13	)	)	PUNCT
eurjchem-2165	239	14	(	(	PUNCT
eurjchem-2165	239	15	2021	2021	NUM
eurjchem-2165	239	16	)	)	PUNCT
eurjchem-2165	239	17	401	401	NUM
eurjchem-2165	239	18	-	-	SYM
eurjchem-2165	239	19	411	411	NUM
eurjchem-2165	239	20	2021	2021	NUM
eurjchem-2165	239	21	–	–	PUNCT
eurjchem-2165	239	22	european	european	ADJ
eurjchem-2165	239	23	journal	journal	NOUN
eurjchem-2165	239	24	of	of	ADP
eurjchem-2165	239	25	chemistry	chemistry	NOUN
eurjchem-2165	239	26	–	–	PUNCT
eurjchem-2165	239	27	cc	cc	NOUN
eurjchem-2165	239	28	by	by	ADP
eurjchem-2165	239	29	nc	nc	PROPN
eurjchem-2165	239	30	–	–	PUNCT
eurjchem-2165	239	31	doi	doi	PROPN
eurjchem-2165	239	32	:	:	PUNCT
eurjchem-2165	239	33	10.5155	10.5155	NUM
eurjchem-2165	239	34	/	/	SYM
eurjchem-2165	239	35	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	239	36	-	-	PUNCT
eurjchem-2165	239	37	411.2165	411.2165	NUM
eurjchem-2165	239	38	table	table	NOUN
eurjchem-2165	239	39	9	9	NUM
eurjchem-2165	239	40	.	.	PUNCT
eurjchem-2165	239	41	condensed	condense	VERB
eurjchem-2165	239	42	fukui	fukui	PROPN
eurjchem-2165	239	43	functions	function	NOUN
eurjchem-2165	239	44	calculated	calculate	VERB
eurjchem-2165	239	45	from	from	ADP
eurjchem-2165	239	46	hirshfeld	hirshfeld	PROPN
eurjchem-2165	239	47	charges	charge	NOUN
eurjchem-2165	239	48	.	.	PUNCT
eurjchem-2165	240	1	atoms	atom	NOUN
eurjchem-2165	240	2	f+	f+	VERB
eurjchem-2165	240	3	ff0	ff0	PROPN
eurjchem-2165	240	4	f+/ff-/f+	f+/ff-/f+	ADV
eurjchem-2165	240	5	c1	c1	PROPN
eurjchem-2165	240	6	0.187	0.187	NUM
eurjchem-2165	240	7	0.028	0.028	NUM
eurjchem-2165	240	8	0.115	0.115	NUM
eurjchem-2165	240	9	0.143	0.143	NUM
eurjchem-2165	240	10	0.234	0.234	NUM
eurjchem-2165	240	11	c2	c2	PROPN
eurjchem-2165	240	12	0.187	0.187	NUM
eurjchem-2165	240	13	0.029	0.029	NUM
eurjchem-2165	240	14	0.127	0.127	NUM
eurjchem-2165	240	15	0.118	0.118	NUM
eurjchem-2165	240	16	0.364	0.364	NUM
eurjchem-2165	240	17	n3	n3	NOUN
eurjchem-2165	240	18	0.046	0.046	NUM
eurjchem-2165	240	19	-0.002	-0.002	PUNCT
eurjchem-2165	240	20	0.022	0.022	NUM
eurjchem-2165	240	21	0.048	0.048	NUM
eurjchem-2165	240	22	-0.044	-0.044	PROPN
eurjchem-2165	241	1	h4	h4	PROPN
eurjchem-2165	241	2	0.072	0.072	NUM
eurjchem-2165	241	3	0.040	0.040	NUM
eurjchem-2165	241	4	0.056	0.056	NUM
eurjchem-2165	241	5	0.031	0.031	NUM
eurjchem-2165	241	6	0.565	0.565	NUM
eurjchem-2165	241	7	h5	h5	PROPN
eurjchem-2165	241	8	0.072	0.072	NUM
eurjchem-2165	241	9	0.035	0.035	NUM
eurjchem-2165	241	10	0.104	0.104	NUM
eurjchem-2165	241	11	-0.063	-0.063	NUM
eurjchem-2165	241	12	0.486	0.486	NUM
eurjchem-2165	241	13	n6	n6	NOUN
eurjchem-2165	241	14	0.154	0.154	NUM
eurjchem-2165	241	15	0.033	0.033	NUM
eurjchem-2165	241	16	0.094	0.094	NUM
eurjchem-2165	241	17	0.121	0.121	NUM
eurjchem-2165	241	18	0.215	0.215	NUM
eurjchem-2165	241	19	n7	n7	PROPN
eurjchem-2165	241	20	0.169	0.169	NUM
eurjchem-2165	241	21	0.037	0.037	NUM
eurjchem-2165	241	22	0.103	0.103	NUM
eurjchem-2165	241	23	0.132	0.132	NUM
eurjchem-2165	241	24	0.218	0.218	NUM
eurjchem-2165	241	25	n8	n8	NOUN
eurjchem-2165	241	26	0.043	0.043	NUM
eurjchem-2165	241	27	0.039	0.039	NUM
eurjchem-2165	241	28	0.039	0.039	NUM
eurjchem-2165	241	29	0.006	0.006	NUM
eurjchem-2165	241	30	0.847	0.847	NUM
eurjchem-2165	241	31	h9	h9	NOUN
eurjchem-2165	241	32	0.033	0.033	NUM
eurjchem-2165	241	33	0.299	0.299	NUM
eurjchem-2165	241	34	0.166	0.166	NUM
eurjchem-2165	241	35	-0.265	-0.265	NUM
eurjchem-2165	241	36	8.865	8.865	NUM
eurjchem-2165	241	37	h10	h10	NOUN
eurjchem-2165	241	38	0.033	0.033	NUM
eurjchem-2165	241	39	0.299	0.299	NUM
eurjchem-2165	241	40	0.166	0.166	NUM
eurjchem-2165	241	41	-0.265	-0.265	NUM
eurjchem-2165	241	42	8.865	8.865	NUM
eurjchem-2165	241	43	table	table	NOUN
eurjchem-2165	241	44	10	10	NUM
eurjchem-2165	241	45	.	.	PUNCT
eurjchem-2165	242	1	probabilities	probability	NOUN
eurjchem-2165	242	2	for	for	ADP
eurjchem-2165	242	3	adme	adme	NOUN
eurjchem-2165	242	4	and	and	CCONJ
eurjchem-2165	242	5	drug	drug	NOUN
eurjchem-2165	242	6	-	-	PUNCT
eurjchem-2165	242	7	likeness	likeness	NOUN
eurjchem-2165	242	8	properties	property	NOUN
eurjchem-2165	242	9	of	of	ADP
eurjchem-2165	242	10	4	4	NUM
eurjchem-2165	242	11	-	-	PUNCT
eurjchem-2165	242	12	amino-4h-1,2,4	amino-4h-1,2,4	NUM
eurjchem-2165	242	13	-	-	NOUN
eurjchem-2165	242	14	triazole	triazole	NOUN
eurjchem-2165	242	15	.	.	PUNCT
eurjchem-2165	243	1	compound	compound	PROPN
eurjchem-2165	243	2	hbd	hbd	PROPN
eurjchem-2165	243	3	hba	hba	PROPN
eurjchem-2165	243	4	tpsa	tpsa	PROPN
eurjchem-2165	243	5	gi	gi	NOUN
eurjchem-2165	243	6	absorption	absorption	NOUN
eurjchem-2165	243	7	bbb	bbb	PROPN
eurjchem-2165	243	8	caco2	caco2	PROPN
eurjchem-2165	243	9	permeability	permeability	NOUN
eurjchem-2165	243	10	hia	hia	PROPN
eurjchem-2165	243	11	bioavailability	bioavailability	NOUN
eurjchem-2165	243	12	score	score	NOUN
eurjchem-2165	243	13	4	4	NUM
eurjchem-2165	243	14	-	-	PUNCT
eurjchem-2165	243	15	aht	aht	VERB
eurjchem-2165	243	16	2	2	NUM
eurjchem-2165	243	17	4	4	NUM
eurjchem-2165	243	18	56.74	56.74	NUM
eurjchem-2165	243	19	high	high	ADJ
eurjchem-2165	243	20	no	no	DET
eurjchem-2165	243	21	9.29	9.29	NUM
eurjchem-2165	243	22	88.32	88.32	NUM
eurjchem-2165	243	23	0.55	0.55	NUM
eurjchem-2165	243	24	*	*	PUNCT
eurjchem-2165	243	25	hbd	hbd	NOUN
eurjchem-2165	243	26	:	:	PUNCT
eurjchem-2165	243	27	hydrogen	hydrogen	NOUN
eurjchem-2165	243	28	bond	bond	NOUN
eurjchem-2165	243	29	donor	donor	NOUN
eurjchem-2165	243	30	,	,	PUNCT
eurjchem-2165	243	31	hba	hba	NOUN
eurjchem-2165	243	32	:	:	PUNCT
eurjchem-2165	243	33	hydrogen	hydrogen	NOUN
eurjchem-2165	243	34	bond	bond	NOUN
eurjchem-2165	243	35	acceptor	acceptor	NOUN
eurjchem-2165	243	36	,	,	PUNCT
eurjchem-2165	243	37	mr	mr	PROPN
eurjchem-2165	243	38	:	:	PUNCT
eurjchem-2165	243	39	molar	molar	ADJ
eurjchem-2165	243	40	refractivity	refractivity	NOUN
eurjchem-2165	243	41	,	,	PUNCT
eurjchem-2165	243	42	tpsa	tpsa	PROPN
eurjchem-2165	243	43	:	:	PUNCT
eurjchem-2165	243	44	topological	topological	ADJ
eurjchem-2165	243	45	polar	polar	ADJ
eurjchem-2165	243	46	surface	surface	NOUN
eurjchem-2165	243	47	area	area	NOUN
eurjchem-2165	243	48	,	,	PUNCT
eurjchem-2165	243	49	bbb	bbb	NOUN
eurjchem-2165	243	50	:	:	PUNCT
eurjchem-2165	243	51	blood	blood	NOUN
eurjchem-2165	243	52	-	-	PUNCT
eurjchem-2165	243	53	brain	brain	NOUN
eurjchem-2165	243	54	barrier	barrier	NOUN
eurjchem-2165	243	55	penetration	penetration	NOUN
eurjchem-2165	243	56	.	.	PUNCT
eurjchem-2165	244	1	fukui	fukui	PROPN
eurjchem-2165	244	2	functions	function	NOUN
eurjchem-2165	244	3	are	be	AUX
eurjchem-2165	244	4	related	relate	VERB
eurjchem-2165	244	5	to	to	ADP
eurjchem-2165	244	6	the	the	DET
eurjchem-2165	244	7	frontier	frontier	NOUN
eurjchem-2165	244	8	orbital	orbital	ADJ
eurjchem-2165	244	9	principle	principle	NOUN
eurjchem-2165	244	10	in	in	ADP
eurjchem-2165	244	11	part	part	NOUN
eurjchem-2165	244	12	because	because	SCONJ
eurjchem-2165	244	13	it	it	PRON
eurjchem-2165	244	14	addresses	address	VERB
eurjchem-2165	244	15	how	how	SCONJ
eurjchem-2165	244	16	nucleophiles	nucleophile	NOUN
eurjchem-2165	244	17	attract	attract	VERB
eurjchem-2165	244	18	the	the	DET
eurjchem-2165	244	19	homo	homo	NOUN
eurjchem-2165	244	20	while	while	SCONJ
eurjchem-2165	244	21	depositing	deposit	VERB
eurjchem-2165	244	22	their	their	PRON
eurjchem-2165	244	23	excess	excess	ADJ
eurjchem-2165	244	24	electrons	electron	NOUN
eurjchem-2165	244	25	in	in	ADP
eurjchem-2165	244	26	the	the	DET
eurjchem-2165	244	27	lumo	lumo	NOUN
eurjchem-2165	245	1	[	[	X
eurjchem-2165	245	2	50	50	NUM
eurjchem-2165	245	3	]	]	PUNCT
eurjchem-2165	245	4	.	.	PUNCT
eurjchem-2165	246	1	fukui	fukui	PROPN
eurjchem-2165	246	2	functions	function	NOUN
eurjchem-2165	246	3	are	be	AUX
eurjchem-2165	246	4	evaluated	evaluate	VERB
eurjchem-2165	246	5	based	base	VERB
eurjchem-2165	246	6	on	on	ADP
eurjchem-2165	246	7	the	the	DET
eurjchem-2165	246	8	finite	finite	ADJ
eurjchem-2165	246	9	difference	difference	NOUN
eurjchem-2165	246	10	(	(	PUNCT
eurjchem-2165	246	11	fd	fd	NOUN
eurjchem-2165	246	12	)	)	PUNCT
eurjchem-2165	246	13	methodology	methodology	NOUN
eurjchem-2165	246	14	for	for	ADP
eurjchem-2165	246	15	the	the	DET
eurjchem-2165	246	16	molecule	molecule	NOUN
eurjchem-2165	246	17	for	for	ADP
eurjchem-2165	246	18	neutral	neutral	ADJ
eurjchem-2165	246	19	,	,	PUNCT
eurjchem-2165	246	20	cationic	cationic	ADJ
eurjchem-2165	246	21	and	and	CCONJ
eurjchem-2165	246	22	anionic	anionic	ADJ
eurjchem-2165	246	23	charge	charge	NOUN
eurjchem-2165	246	24	values	value	NOUN
eurjchem-2165	246	25	of	of	ADP
eurjchem-2165	246	26	optimized	optimize	VERB
eurjchem-2165	246	27	molecular	molecular	ADJ
eurjchem-2165	246	28	geometry	geometry	NOUN
eurjchem-2165	246	29	.	.	PUNCT
eurjchem-2165	247	1	the	the	DET
eurjchem-2165	247	2	fukui	fukui	PROPN
eurjchem-2165	247	3	functions	function	NOUN
eurjchem-2165	247	4	are	be	AUX
eurjchem-2165	247	5	calculated	calculate	VERB
eurjchem-2165	247	6	by	by	ADP
eurjchem-2165	247	7	the	the	DET
eurjchem-2165	247	8	following	follow	VERB
eurjchem-2165	247	9	equations	equation	NOUN
eurjchem-2165	247	10	[	[	X
eurjchem-2165	247	11	51	51	NUM
eurjchem-2165	247	12	]	]	X
eurjchem-2165	247	13	:	:	PUNCT
eurjchem-2165	247	14	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	ADJ
eurjchem-2165	247	15	+	+	SYM
eurjchem-2165	247	16	=	=	SYM
eurjchem-2165	247	17	𝑞𝑞𝑘𝑘(𝑁𝑁	𝑞𝑞𝑘𝑘(𝑁𝑁	NOUN
eurjchem-2165	248	1	+	+	CCONJ
eurjchem-2165	248	2	1	1	X
eurjchem-2165	248	3	)	)	PUNCT
eurjchem-2165	248	4	−	−	PROPN
eurjchem-2165	248	5	𝑞𝑞𝑘𝑘(𝑁𝑁	𝑞𝑞𝑘𝑘(𝑁𝑁	PROPN
eurjchem-2165	248	6	)	)	PUNCT
eurjchem-2165	248	7	for	for	ADP
eurjchem-2165	248	8	nucleophilic	nucleophilic	ADJ
eurjchem-2165	248	9	attack	attack	NOUN
eurjchem-2165	248	10	(	(	PUNCT
eurjchem-2165	248	11	4	4	NUM
eurjchem-2165	248	12	)	)	PUNCT
eurjchem-2165	248	13	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	NOUN
eurjchem-2165	248	14	−	−	NOUN
eurjchem-2165	248	15	=	=	SYM
eurjchem-2165	248	16	𝑞𝑞𝑘𝑘(𝑁𝑁	𝑞𝑞𝑘𝑘(𝑁𝑁	PROPN
eurjchem-2165	248	17	)	)	PUNCT
eurjchem-2165	249	1	−	−	PROPN
eurjchem-2165	249	2	𝑞𝑞𝑘𝑘(𝑁𝑁	𝑞𝑞𝑘𝑘(𝑁𝑁	NOUN
eurjchem-2165	249	3	−	−	NOUN
eurjchem-2165	249	4	1	1	NUM
eurjchem-2165	249	5	)	)	PUNCT
eurjchem-2165	249	6	for	for	ADP
eurjchem-2165	249	7	electrophilic	electrophilic	ADJ
eurjchem-2165	249	8	attack	attack	NOUN
eurjchem-2165	249	9	(	(	PUNCT
eurjchem-2165	249	10	5	5	NUM
eurjchem-2165	249	11	)	)	PUNCT
eurjchem-2165	249	12	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	NOUN
eurjchem-2165	249	13	0	0	NUM
eurjchem-2165	249	14	=	=	SYM
eurjchem-2165	249	15	(	(	PUNCT
eurjchem-2165	249	16	1	1	NUM
eurjchem-2165	249	17	2⁄	2⁄	NUM
eurjchem-2165	249	18	)	)	PUNCT
eurjchem-2165	249	19	[	[	PUNCT
eurjchem-2165	249	20	𝑞𝑞𝑘𝑘(𝑁𝑁	𝑞𝑞𝑘𝑘(𝑁𝑁	NOUN
eurjchem-2165	249	21	+	+	CCONJ
eurjchem-2165	249	22	1	1	X
eurjchem-2165	249	23	)	)	PUNCT
eurjchem-2165	249	24	−	−	NOUN
eurjchem-2165	249	25	𝑞𝑞𝑘𝑘(𝑁𝑁	𝑞𝑞𝑘𝑘(𝑁𝑁	NOUN
eurjchem-2165	250	1	−	−	NOUN
eurjchem-2165	250	2	1	1	NUM
eurjchem-2165	250	3	)	)	PUNCT
eurjchem-2165	250	4	]	]	PUNCT
eurjchem-2165	250	5	for	for	ADP
eurjchem-2165	250	6	neutral	neutral	ADJ
eurjchem-2165	250	7	(	(	PUNCT
eurjchem-2165	250	8	radical	radical	ADJ
eurjchem-2165	250	9	)	)	PUNCT
eurjchem-2165	250	10	attack	attack	NOUN
eurjchem-2165	250	11	(	(	PUNCT
eurjchem-2165	250	12	6	6	NUM
eurjchem-2165	250	13	)	)	PUNCT
eurjchem-2165	250	14	in	in	ADP
eurjchem-2165	250	15	these	these	DET
eurjchem-2165	250	16	equations	equation	NOUN
eurjchem-2165	250	17	qk	qk	NOUN
eurjchem-2165	250	18	is	be	AUX
eurjchem-2165	250	19	the	the	DET
eurjchem-2165	250	20	atomic	atomic	ADJ
eurjchem-2165	250	21	charges	charge	NOUN
eurjchem-2165	250	22	and	and	CCONJ
eurjchem-2165	250	23	(	(	PUNCT
eurjchem-2165	250	24	n	n	CCONJ
eurjchem-2165	250	25	)	)	PUNCT
eurjchem-2165	250	26	,	,	PUNCT
eurjchem-2165	250	27	(	(	PUNCT
eurjchem-2165	250	28	n-1	n-1	NUM
eurjchem-2165	250	29	)	)	PUNCT
eurjchem-2165	250	30	,	,	PUNCT
eurjchem-2165	250	31	(	(	PUNCT
eurjchem-2165	250	32	n+1	n+1	NOUN
eurjchem-2165	250	33	)	)	PUNCT
eurjchem-2165	250	34	are	be	AUX
eurjchem-2165	250	35	the	the	DET
eurjchem-2165	250	36	neutral	neutral	ADJ
eurjchem-2165	250	37	,	,	PUNCT
eurjchem-2165	250	38	cationic	cationic	ADJ
eurjchem-2165	250	39	and	and	CCONJ
eurjchem-2165	250	40	anionic	anionic	ADJ
eurjchem-2165	250	41	species	specie	NOUN
eurjchem-2165	250	42	of	of	ADP
eurjchem-2165	250	43	the	the	DET
eurjchem-2165	250	44	molecule	molecule	NOUN
eurjchem-2165	250	45	.	.	PUNCT
eurjchem-2165	251	1	the	the	DET
eurjchem-2165	251	2	highest	high	ADJ
eurjchem-2165	251	3	value	value	NOUN
eurjchem-2165	251	4	of	of	ADP
eurjchem-2165	251	5	the	the	DET
eurjchem-2165	251	6	�	�	PROPN
eurjchem-2165	251	7	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	NOUN
eurjchem-2165	251	8	+	+	NUM
eurjchem-2165	251	9	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	ADJ
eurjchem-2165	251	10	−	−	PROPN
eurjchem-2165	251	11	�	�	PROPN
eurjchem-2165	251	12	�	�	PROPN
eurjchem-2165	251	13	ratio	ratio	NOUN
eurjchem-2165	251	14	is	be	AUX
eurjchem-2165	251	15	relative	relative	ADJ
eurjchem-2165	251	16	electrophilicity	electrophilicity	NOUN
eurjchem-2165	251	17	and	and	CCONJ
eurjchem-2165	251	18	the	the	DET
eurjchem-2165	251	19	highest	high	ADJ
eurjchem-2165	251	20	value	value	NOUN
eurjchem-2165	251	21	of	of	ADP
eurjchem-2165	251	22	the	the	DET
eurjchem-2165	251	23	�	�	PROPN
eurjchem-2165	251	24	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	PROPN
eurjchem-2165	251	25	−	−	NOUN
eurjchem-2165	252	1	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	NOUN
eurjchem-2165	253	1	+	+	PROPN
eurjchem-2165	253	2	⁄	⁄	PROPN
eurjchem-2165	253	3	�	�	PROPN
eurjchem-2165	253	4	ratio	ratio	NOUN
eurjchem-2165	253	5	is	be	AUX
eurjchem-2165	253	6	relative	relative	ADJ
eurjchem-2165	253	7	nucleophilicity	nucleophilicity	NOUN
eurjchem-2165	253	8	.	.	PUNCT
eurjchem-2165	254	1	the	the	DET
eurjchem-2165	254	2	calculated	calculate	VERB
eurjchem-2165	254	3	fukui	fukui	PROPN
eurjchem-2165	254	4	functions	function	NOUN
eurjchem-2165	254	5	for	for	ADP
eurjchem-2165	254	6	title	title	NOUN
eurjchem-2165	254	7	molecule	molecule	NOUN
eurjchem-2165	254	8	are	be	AUX
eurjchem-2165	254	9	presented	present	VERB
eurjchem-2165	254	10	in	in	ADP
eurjchem-2165	254	11	table	table	NOUN
eurjchem-2165	254	12	9	9	NUM
eurjchem-2165	254	13	.	.	PUNCT
eurjchem-2165	255	1	according	accord	VERB
eurjchem-2165	255	2	to	to	ADP
eurjchem-2165	255	3	the	the	DET
eurjchem-2165	255	4	data	datum	NOUN
eurjchem-2165	255	5	provided	provide	VERB
eurjchem-2165	255	6	within	within	ADP
eurjchem-2165	255	7	the	the	DET
eurjchem-2165	255	8	table	table	NOUN
eurjchem-2165	255	9	,	,	PUNCT
eurjchem-2165	255	10	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	NOUN
eurjchem-2165	255	11	+	+	CCONJ
eurjchem-2165	255	12	value	value	NOUN
eurjchem-2165	255	13	of	of	ADP
eurjchem-2165	255	14	carbon	carbon	NOUN
eurjchem-2165	255	15	atoms	atom	NOUN
eurjchem-2165	255	16	and	and	CCONJ
eurjchem-2165	255	17	𝑓𝑓𝑗𝑗	𝑓𝑓𝑗𝑗	ADJ
eurjchem-2165	255	18	−	−	NOUN
eurjchem-2165	255	19	value	value	NOUN
eurjchem-2165	255	20	of	of	ADP
eurjchem-2165	255	21	amino	amino	NOUN
eurjchem-2165	255	22	group	group	NOUN
eurjchem-2165	255	23	have	have	VERB
eurjchem-2165	255	24	maximum	maximum	ADJ
eurjchem-2165	255	25	values	value	NOUN
eurjchem-2165	255	26	.	.	PUNCT
eurjchem-2165	256	1	according	accord	VERB
eurjchem-2165	256	2	to	to	ADP
eurjchem-2165	256	3	the	the	DET
eurjchem-2165	256	4	equations	equation	NOUN
eurjchem-2165	256	5	,	,	PUNCT
eurjchem-2165	256	6	c1	c1	PROPN
eurjchem-2165	256	7	and	and	CCONJ
eurjchem-2165	256	8	c2	c2	PROPN
eurjchem-2165	256	9	atoms	atom	NOUN
eurjchem-2165	256	10	are	be	AUX
eurjchem-2165	256	11	the	the	DET
eurjchem-2165	256	12	most	most	ADV
eurjchem-2165	256	13	prone	prone	ADJ
eurjchem-2165	256	14	to	to	ADP
eurjchem-2165	256	15	nucleophilic	nucleophilic	ADJ
eurjchem-2165	256	16	attack	attack	NOUN
eurjchem-2165	256	17	,	,	PUNCT
eurjchem-2165	256	18	while	while	SCONJ
eurjchem-2165	256	19	n8	n8	NOUN
eurjchem-2165	256	20	atoms	atom	NOUN
eurjchem-2165	256	21	are	be	AUX
eurjchem-2165	256	22	the	the	DET
eurjchem-2165	256	23	most	most	ADV
eurjchem-2165	256	24	prone	prone	ADJ
eurjchem-2165	256	25	to	to	ADP
eurjchem-2165	256	26	electrophilic	electrophilic	ADJ
eurjchem-2165	256	27	attack	attack	NOUN
eurjchem-2165	256	28	in	in	ADP
eurjchem-2165	256	29	the	the	DET
eurjchem-2165	256	30	title	title	NOUN
eurjchem-2165	256	31	molecule	molecule	NOUN
eurjchem-2165	256	32	(	(	PUNCT
eurjchem-2165	256	33	table	table	NOUN
eurjchem-2165	256	34	9	9	NUM
eurjchem-2165	256	35	)	)	PUNCT
eurjchem-2165	256	36	.	.	PUNCT
eurjchem-2165	257	1	the	the	DET
eurjchem-2165	257	2	fukui	fukui	PROPN
eurjchem-2165	257	3	function	function	PROPN
eurjchem-2165	257	4	analysis	analysis	NOUN
eurjchem-2165	257	5	findings	finding	NOUN
eurjchem-2165	257	6	align	align	VERB
eurjchem-2165	257	7	well	well	ADV
eurjchem-2165	257	8	with	with	ADP
eurjchem-2165	257	9	the	the	DET
eurjchem-2165	257	10	mep	mep	PROPN
eurjchem-2165	257	11	and	and	CCONJ
eurjchem-2165	257	12	charge	charge	NOUN
eurjchem-2165	257	13	distribution	distribution	NOUN
eurjchem-2165	257	14	results	result	NOUN
eurjchem-2165	257	15	.	.	PUNCT
eurjchem-2165	258	1	3.7	3.7	NUM
eurjchem-2165	258	2	.	.	PUNCT
eurjchem-2165	258	3	drug	drug	NOUN
eurjchem-2165	258	4	-	-	PUNCT
eurjchem-2165	258	5	likeness	likeness	NOUN
eurjchem-2165	258	6	and	and	CCONJ
eurjchem-2165	258	7	adme	adme	VERB
eurjchem-2165	258	8	analysis	analysis	NOUN
eurjchem-2165	258	9	the	the	DET
eurjchem-2165	258	10	4	4	NUM
eurjchem-2165	258	11	-	-	PUNCT
eurjchem-2165	258	12	aht	aht	NOUN
eurjchem-2165	258	13	molecule	molecule	NOUN
eurjchem-2165	258	14	has	have	AUX
eurjchem-2165	258	15	been	be	AUX
eurjchem-2165	258	16	tested	test	VERB
eurjchem-2165	258	17	for	for	ADP
eurjchem-2165	258	18	drug	drug	NOUN
eurjchem-2165	258	19	-	-	PUNCT
eurjchem-2165	258	20	likeness	likeness	NOUN
eurjchem-2165	258	21	and	and	CCONJ
eurjchem-2165	258	22	adme	adme	VERB
eurjchem-2165	258	23	parameters	parameter	NOUN
eurjchem-2165	258	24	in	in	ADP
eurjchem-2165	258	25	order	order	NOUN
eurjchem-2165	258	26	to	to	PART
eurjchem-2165	258	27	assess	assess	VERB
eurjchem-2165	258	28	its	its	PRON
eurjchem-2165	258	29	ability	ability	NOUN
eurjchem-2165	258	30	for	for	ADP
eurjchem-2165	258	31	use	use	NOUN
eurjchem-2165	258	32	as	as	ADP
eurjchem-2165	258	33	an	an	DET
eurjchem-2165	258	34	active	active	ADJ
eurjchem-2165	258	35	component	component	NOUN
eurjchem-2165	258	36	in	in	ADP
eurjchem-2165	258	37	many	many	ADJ
eurjchem-2165	258	38	novel	novel	ADJ
eurjchem-2165	258	39	pharmaceutical	pharmaceutical	ADJ
eurjchem-2165	258	40	products	product	NOUN
eurjchem-2165	258	41	.	.	PUNCT
eurjchem-2165	259	1	the	the	DET
eurjchem-2165	259	2	pharmacokinetic	pharmacokinetic	ADJ
eurjchem-2165	259	3	parameters	parameter	NOUN
eurjchem-2165	259	4	of	of	ADP
eurjchem-2165	259	5	absorption	absorption	NOUN
eurjchem-2165	259	6	,	,	PUNCT
eurjchem-2165	259	7	delivery	delivery	NOUN
eurjchem-2165	259	8	,	,	PUNCT
eurjchem-2165	259	9	metabolism	metabolism	NOUN
eurjchem-2165	259	10	,	,	PUNCT
eurjchem-2165	259	11	and	and	CCONJ
eurjchem-2165	259	12	excretion	excretion	NOUN
eurjchem-2165	259	13	of	of	ADP
eurjchem-2165	259	14	a	a	DET
eurjchem-2165	259	15	living	live	VERB
eurjchem-2165	259	16	body	body	NOUN
eurjchem-2165	259	17	can	can	AUX
eurjchem-2165	259	18	be	be	AUX
eurjchem-2165	259	19	studied	study	VERB
eurjchem-2165	259	20	using	use	VERB
eurjchem-2165	259	21	druglikeness	druglikeness	NOUN
eurjchem-2165	259	22	data	datum	NOUN
eurjchem-2165	259	23	[	[	X
eurjchem-2165	259	24	52	52	NUM
eurjchem-2165	259	25	]	]	PUNCT
eurjchem-2165	259	26	.	.	PUNCT
eurjchem-2165	260	1	the	the	DET
eurjchem-2165	260	2	computed	compute	VERB
eurjchem-2165	260	3	values	value	NOUN
eurjchem-2165	260	4	of	of	ADP
eurjchem-2165	260	5	drug	drug	NOUN
eurjchem-2165	260	6	-	-	PUNCT
eurjchem-2165	260	7	likeness	likeness	NOUN
eurjchem-2165	260	8	and	and	CCONJ
eurjchem-2165	260	9	adme	adme	NOUN
eurjchem-2165	260	10	parameters	parameter	NOUN
eurjchem-2165	260	11	have	have	AUX
eurjchem-2165	260	12	been	be	AUX
eurjchem-2165	260	13	summarized	summarize	VERB
eurjchem-2165	260	14	in	in	ADP
eurjchem-2165	260	15	table	table	NOUN
eurjchem-2165	260	16	10	10	NUM
eurjchem-2165	260	17	should	should	AUX
eurjchem-2165	260	18	take	take	VERB
eurjchem-2165	260	19	values	value	NOUN
eurjchem-2165	260	20	according	accord	VERB
eurjchem-2165	260	21	to	to	ADP
eurjchem-2165	260	22	lipinski	lipinski	PROPN
eurjchem-2165	260	23	’s	’s	PART
eurjchem-2165	260	24	rule	rule	NOUN
eurjchem-2165	260	25	of	of	ADP
eurjchem-2165	260	26	five	five	NUM
eurjchem-2165	260	27	[	[	X
eurjchem-2165	260	28	53	53	NUM
eurjchem-2165	260	29	]	]	PUNCT
eurjchem-2165	260	30	.	.	PUNCT
eurjchem-2165	261	1	according	accord	VERB
eurjchem-2165	261	2	to	to	ADP
eurjchem-2165	261	3	the	the	DET
eurjchem-2165	261	4	lipinski	lipinski	PROPN
eurjchem-2165	261	5	rule	rule	NOUN
eurjchem-2165	261	6	of	of	ADP
eurjchem-2165	261	7	five	five	NUM
eurjchem-2165	261	8	(	(	PUNCT
eurjchem-2165	261	9	mw	mw	X
eurjchem-2165	261	10	<	<	X
eurjchem-2165	261	11	500	500	NUM
eurjchem-2165	261	12	,	,	PUNCT
eurjchem-2165	261	13	(	(	PUNCT
eurjchem-2165	261	14	milogp	milogp	NOUN
eurjchem-2165	261	15	)	)	PUNCT
eurjchem-2165	261	16	must	must	AUX
eurjchem-2165	261	17	be	be	AUX
eurjchem-2165	261	18	≤	≤	NUM
eurjchem-2165	261	19	5	5	NUM
eurjchem-2165	261	20	,	,	PUNCT
eurjchem-2165	261	21	number	number	NOUN
eurjchem-2165	261	22	of	of	ADP
eurjchem-2165	261	23	h	h	NOUN
eurjchem-2165	261	24	bond	bond	NOUN
eurjchem-2165	261	25	donors	donor	NOUN
eurjchem-2165	261	26	must	must	AUX
eurjchem-2165	261	27	be	be	AUX
eurjchem-2165	261	28	≤	≤	NUM
eurjchem-2165	261	29	10	10	NUM
eurjchem-2165	261	30	and	and	CCONJ
eurjchem-2165	261	31	h	h	NOUN
eurjchem-2165	261	32	bond	bond	NOUN
eurjchem-2165	261	33	acceptors	acceptor	NOUN
eurjchem-2165	261	34	must	must	AUX
eurjchem-2165	261	35	be	be	AUX
eurjchem-2165	261	36	≤	≤	NUM
eurjchem-2165	261	37	10	10	NUM
eurjchem-2165	261	38	,	,	PUNCT
eurjchem-2165	261	39	any	any	DET
eurjchem-2165	261	40	chemical	chemical	NOUN
eurjchem-2165	261	41	compound	compound	NOUN
eurjchem-2165	261	42	as	as	ADP
eurjchem-2165	261	43	an	an	DET
eurjchem-2165	261	44	oral	oral	ADJ
eurjchem-2165	261	45	drug	drug	NOUN
eurjchem-2165	261	46	would	would	AUX
eurjchem-2165	261	47	be	be	AUX
eurjchem-2165	261	48	biologically	biologically	ADV
eurjchem-2165	261	49	active	active	ADJ
eurjchem-2165	261	50	provided	provide	VERB
eurjchem-2165	261	51	it	it	PRON
eurjchem-2165	261	52	did	do	AUX
eurjchem-2165	261	53	not	not	PART
eurjchem-2165	261	54	break	break	VERB
eurjchem-2165	261	55	more	more	ADJ
eurjchem-2165	261	56	than	than	ADP
eurjchem-2165	261	57	one	one	NUM
eurjchem-2165	261	58	of	of	ADP
eurjchem-2165	261	59	the	the	DET
eurjchem-2165	261	60	suggested	suggest	VERB
eurjchem-2165	261	61	laws	law	NOUN
eurjchem-2165	261	62	,	,	PUNCT
eurjchem-2165	261	63	commonly	commonly	ADV
eurjchem-2165	261	64	known	know	VERB
eurjchem-2165	261	65	as	as	ADP
eurjchem-2165	261	66	pfizer	pfizer	NOUN
eurjchem-2165	261	67	’s	’s	PART
eurjchem-2165	261	68	law	law	NOUN
eurjchem-2165	261	69	of	of	ADP
eurjchem-2165	261	70	five	five	NUM
eurjchem-2165	261	71	.	.	PUNCT
eurjchem-2165	262	1	the	the	DET
eurjchem-2165	262	2	octanol	octanol	NOUN
eurjchem-2165	262	3	/	/	SYM
eurjchem-2165	262	4	water	water	NOUN
eurjchem-2165	262	5	partition	partition	NOUN
eurjchem-2165	262	6	coefficient	coefficient	NOUN
eurjchem-2165	262	7	(	(	PUNCT
eurjchem-2165	262	8	milogp	milogp	NOUN
eurjchem-2165	262	9	)	)	PUNCT
eurjchem-2165	262	10	values	value	NOUN
eurjchem-2165	262	11	of	of	ADP
eurjchem-2165	262	12	any	any	DET
eurjchem-2165	262	13	substance	substance	NOUN
eurjchem-2165	262	14	determine	determine	VERB
eurjchem-2165	262	15	its	its	PRON
eurjchem-2165	262	16	hydrophilicity	hydrophilicity	NOUN
eurjchem-2165	262	17	,	,	PUNCT
eurjchem-2165	262	18	which	which	PRON
eurjchem-2165	262	19	determines	determine	VERB
eurjchem-2165	262	20	toxicity	toxicity	NOUN
eurjchem-2165	262	21	,	,	PUNCT
eurjchem-2165	262	22	absorption	absorption	NOUN
eurjchem-2165	262	23	,	,	PUNCT
eurjchem-2165	262	24	and	and	CCONJ
eurjchem-2165	262	25	drug	drug	NOUN
eurjchem-2165	262	26	-	-	PUNCT
eurjchem-2165	262	27	receptor	receptor	NOUN
eurjchem-2165	262	28	interactions	interaction	NOUN
eurjchem-2165	262	29	.	.	PUNCT
eurjchem-2165	263	1	the	the	DET
eurjchem-2165	263	2	data	datum	NOUN
eurjchem-2165	263	3	of	of	ADP
eurjchem-2165	263	4	milogp	milogp	NOUN
eurjchem-2165	263	5	not	not	PART
eurjchem-2165	263	6	visible	visible	ADJ
eurjchem-2165	263	7	in	in	ADP
eurjchem-2165	263	8	the	the	DET
eurjchem-2165	263	9	table	table	NOUN
eurjchem-2165	263	10	was	be	AUX
eurjchem-2165	263	11	calculated	calculate	VERB
eurjchem-2165	263	12	as	as	ADP
eurjchem-2165	263	13	1,16	1,16	NUM
eurjchem-2165	263	14	.	.	PUNCT
eurjchem-2165	264	1	in	in	ADP
eurjchem-2165	264	2	addition	addition	NOUN
eurjchem-2165	264	3	,	,	PUNCT
eurjchem-2165	264	4	tpsa	tpsa	NOUN
eurjchem-2165	264	5	(	(	PUNCT
eurjchem-2165	264	6	total	total	ADJ
eurjchem-2165	264	7	polar	polar	ADJ
eurjchem-2165	264	8	surface	surface	NOUN
eurjchem-2165	264	9	area	area	NOUN
eurjchem-2165	264	10	)	)	PUNCT
eurjchem-2165	264	11	(	(	PUNCT
eurjchem-2165	264	12	≤140	≤140	NUM
eurjchem-2165	264	13	)	)	PUNCT
eurjchem-2165	264	14	in	in	ADP
eurjchem-2165	264	15	the	the	DET
eurjchem-2165	264	16	acceptable	acceptable	ADJ
eurjchem-2165	264	17	range	range	NOUN
eurjchem-2165	264	18	[	[	X
eurjchem-2165	264	19	54,55	54,55	X
eurjchem-2165	264	20	]	]	PUNCT
eurjchem-2165	264	21	.	.	PUNCT
eurjchem-2165	265	1	the	the	DET
eurjchem-2165	265	2	drug	drug	NOUN
eurjchem-2165	265	3	-	-	PUNCT
eurjchem-2165	265	4	likeness	likeness	NOUN
eurjchem-2165	265	5	parameters	parameter	NOUN
eurjchem-2165	265	6	obtained	obtain	VERB
eurjchem-2165	265	7	in	in	ADP
eurjchem-2165	265	8	this	this	DET
eurjchem-2165	265	9	study	study	NOUN
eurjchem-2165	265	10	met	meet	VERB
eurjchem-2165	265	11	lipinski	lipinski	PROPN
eurjchem-2165	265	12	’s	’s	PART
eurjchem-2165	265	13	rule	rule	NOUN
eurjchem-2165	265	14	of	of	ADP
eurjchem-2165	265	15	five	five	NUM
eurjchem-2165	265	16	.	.	PUNCT
eurjchem-2165	266	1	the	the	DET
eurjchem-2165	266	2	acceptable	acceptable	ADJ
eurjchem-2165	266	3	range	range	NOUN
eurjchem-2165	266	4	of	of	ADP
eurjchem-2165	266	5	blood	blood	NOUN
eurjchem-2165	266	6	-	-	PUNCT
eurjchem-2165	266	7	brain	brain	NOUN
eurjchem-2165	266	8	barrier	barrier	NOUN
eurjchem-2165	266	9	penetration	penetration	NOUN
eurjchem-2165	266	10	(	(	PUNCT
eurjchem-2165	266	11	bbb	bbb	NOUN
eurjchem-2165	266	12	)	)	PUNCT
eurjchem-2165	266	13	for	for	ADP
eurjchem-2165	266	14	an	an	DET
eurjchem-2165	266	15	ideal	ideal	ADJ
eurjchem-2165	266	16	drug	drug	NOUN
eurjchem-2165	266	17	candidate	candidate	NOUN
eurjchem-2165	266	18	,	,	PUNCT
eurjchem-2165	266	19	in	in	ADP
eurjchem-2165	266	20	accordance	accordance	NOUN
eurjchem-2165	266	21	with	with	ADP
eurjchem-2165	266	22	its	its	PRON
eurjchem-2165	266	23	entry	entry	NOUN
eurjchem-2165	266	24	into	into	ADP
eurjchem-2165	266	25	the	the	DET
eurjchem-2165	266	26	central	central	ADJ
eurjchem-2165	266	27	nervous	nervous	ADJ
eurjchem-2165	266	28	system	system	NOUN
eurjchem-2165	266	29	,	,	PUNCT
eurjchem-2165	266	30	is	be	AUX
eurjchem-2165	266	31	0.73	0.73	NUM
eurjchem-2165	266	32	-	-	PUNCT
eurjchem-2165	266	33	0.91	0.91	NUM
eurjchem-2165	266	34	[	[	X
eurjchem-2165	266	35	56	56	NUM
eurjchem-2165	266	36	]	]	PUNCT
eurjchem-2165	266	37	,	,	PUNCT
eurjchem-2165	266	38	which	which	PRON
eurjchem-2165	266	39	indicates	indicate	VERB
eurjchem-2165	266	40	that	that	SCONJ
eurjchem-2165	266	41	this	this	DET
eurjchem-2165	266	42	molecule	molecule	NOUN
eurjchem-2165	266	43	is	be	AUX
eurjchem-2165	266	44	0.180	0.180	NUM
eurjchem-2165	266	45	not	not	PART
eurjchem-2165	266	46	in	in	ADP
eurjchem-2165	266	47	the	the	DET
eurjchem-2165	266	48	acceptable	acceptable	ADJ
eurjchem-2165	266	49	range	range	NOUN
eurjchem-2165	266	50	.	.	PUNCT
eurjchem-2165	267	1	the	the	DET
eurjchem-2165	267	2	negative	negative	ADJ
eurjchem-2165	267	3	kp	kp	PROPN
eurjchem-2165	267	4	value	value	NOUN
eurjchem-2165	267	5	(	(	PUNCT
eurjchem-2165	267	6	-7.40	-7.40	NOUN
eurjchem-2165	267	7	)	)	PUNCT
eurjchem-2165	267	8	indicated	indicate	VERB
eurjchem-2165	267	9	poor	poor	ADJ
eurjchem-2165	267	10	skin	skin	NOUN
eurjchem-2165	267	11	permeability	permeability	NOUN
eurjchem-2165	267	12	resulting	result	VERB
eurjchem-2165	267	13	in	in	ADP
eurjchem-2165	267	14	good	good	ADJ
eurjchem-2165	267	15	oral	oral	ADJ
eurjchem-2165	267	16	absorption	absorption	NOUN
eurjchem-2165	267	17	.	.	PUNCT
eurjchem-2165	268	1	in	in	ADP
eurjchem-2165	268	2	the	the	DET
eurjchem-2165	268	3	event	event	NOUN
eurjchem-2165	268	4	of	of	ADP
eurjchem-2165	268	5	accidental	accidental	ADJ
eurjchem-2165	268	6	contact	contact	NOUN
eurjchem-2165	268	7	with	with	ADP
eurjchem-2165	268	8	skin	skin	NOUN
eurjchem-2165	268	9	,	,	PUNCT
eurjchem-2165	268	10	no	no	DET
eurjchem-2165	268	11	effect	effect	NOUN
eurjchem-2165	268	12	will	will	AUX
eurjchem-2165	268	13	be	be	AUX
eurjchem-2165	268	14	observed	observe	VERB
eurjchem-2165	268	15	.	.	PUNCT
eurjchem-2165	269	1	the	the	DET
eurjchem-2165	269	2	ppb	ppb	NOUN
eurjchem-2165	269	3	value	value	NOUN
eurjchem-2165	269	4	was	be	AUX
eurjchem-2165	269	5	less	less	ADJ
eurjchem-2165	269	6	than	than	ADP
eurjchem-2165	269	7	90	90	NUM
eurjchem-2165	269	8	%	%	NOUN
eurjchem-2165	269	9	.	.	PUNCT
eurjchem-2165	270	1	the	the	DET
eurjchem-2165	270	2	bioavailability	bioavailability	NOUN
eurjchem-2165	270	3	score	score	NOUN
eurjchem-2165	270	4	was	be	AUX
eurjchem-2165	270	5	found	find	VERB
eurjchem-2165	270	6	to	to	PART
eurjchem-2165	270	7	be	be	AUX
eurjchem-2165	270	8	0.55	0.55	NUM
eurjchem-2165	270	9	.	.	PUNCT
eurjchem-2165	271	1	in	in	ADP
eurjchem-2165	271	2	terms	term	NOUN
eurjchem-2165	271	3	of	of	ADP
eurjchem-2165	271	4	bioavailability	bioavailability	NOUN
eurjchem-2165	271	5	,	,	PUNCT
eurjchem-2165	271	6	drug	drug	NOUN
eurjchem-2165	271	7	likeness	likeness	NOUN
eurjchem-2165	271	8	behavior	behavior	NOUN
eurjchem-2165	271	9	is	be	AUX
eurjchem-2165	271	10	critical	critical	ADJ
eurjchem-2165	271	11	for	for	ADP
eurjchem-2165	271	12	becoming	become	VERB
eurjchem-2165	271	13	an	an	DET
eurjchem-2165	271	14	oral	oral	ADJ
eurjchem-2165	271	15	drug	drug	NOUN
eurjchem-2165	271	16	.	.	PUNCT
eurjchem-2165	272	1	the	the	DET
eurjchem-2165	272	2	hia	hia	PROPN
eurjchem-2165	272	3	value	value	NOUN
eurjchem-2165	272	4	indicated	indicate	VERB
eurjchem-2165	272	5	good	good	ADJ
eurjchem-2165	272	6	oral	oral	ADJ
eurjchem-2165	272	7	absorption	absorption	NOUN
eurjchem-2165	272	8	of	of	ADP
eurjchem-2165	272	9	the	the	DET
eurjchem-2165	272	10	compound	compound	NOUN
eurjchem-2165	272	11	.	.	PUNCT
eurjchem-2165	273	1	the	the	DET
eurjchem-2165	273	2	caco-2	caco-2	NUM
eurjchem-2165	273	3	(	(	PUNCT
eurjchem-2165	273	4	colorectal	colorectal	ADJ
eurjchem-2165	273	5	carcinoma	carcinoma	NOUN
eurjchem-2165	273	6	)	)	PUNCT
eurjchem-2165	273	7	cell	cell	NOUN
eurjchem-2165	273	8	permeability	permeability	NOUN
eurjchem-2165	273	9	values	value	NOUN
eurjchem-2165	273	10	were	be	AUX
eurjchem-2165	273	11	between	between	SCONJ
eurjchem-2165	273	12	4	4	NUM
eurjchem-2165	273	13	-	-	SYM
eurjchem-2165	273	14	70	70	NUM
eurjchem-2165	273	15	considered	consider	VERB
eurjchem-2165	273	16	moderately	moderately	ADV
eurjchem-2165	273	17	permeable	permeable	ADJ
eurjchem-2165	273	18	.	.	PUNCT
eurjchem-2165	274	1	analysis	analysis	NOUN
eurjchem-2165	274	2	of	of	ADP
eurjchem-2165	274	3	these	these	DET
eurjchem-2165	274	4	results	result	NOUN
eurjchem-2165	274	5	shows	show	VERB
eurjchem-2165	274	6	that	that	SCONJ
eurjchem-2165	274	7	compounds	compound	NOUN
eurjchem-2165	274	8	were	be	AUX
eurjchem-2165	274	9	predicted	predict	VERB
eurjchem-2165	274	10	to	to	PART
eurjchem-2165	274	11	have	have	VERB
eurjchem-2165	274	12	human	human	ADJ
eurjchem-2165	274	13	intestinal	intestinal	ADJ
eurjchem-2165	274	14	absorption	absorption	NOUN
eurjchem-2165	274	15	(	(	PUNCT
eurjchem-2165	274	16	hia	hia	PROPN
eurjchem-2165	274	17	)	)	PUNCT
eurjchem-2165	274	18	and	and	CCONJ
eurjchem-2165	274	19	caco-2	caco-2	NUM
eurjchem-2165	274	20	(	(	PUNCT
eurjchem-2165	274	21	colorectal	colorectal	ADJ
eurjchem-2165	274	22	carcinoma	carcinoma	NOUN
eurjchem-2165	274	23	)	)	PUNCT
eurjchem-2165	274	24	cell	cell	NOUN
eurjchem-2165	274	25	permeability	permeability	NOUN
eurjchem-2165	274	26	.	.	PUNCT
eurjchem-2165	275	1	when	when	SCONJ
eurjchem-2165	275	2	the	the	DET
eurjchem-2165	275	3	physicochemical	physicochemical	ADJ
eurjchem-2165	275	4	properties	property	NOUN
eurjchem-2165	275	5	of	of	ADP
eurjchem-2165	275	6	the	the	DET
eurjchem-2165	275	7	molecule	molecule	NOUN
eurjchem-2165	275	8	found	find	VERB
eurjchem-2165	275	9	by	by	ADP
eurjchem-2165	275	10	the	the	DET
eurjchem-2165	275	11	lipinski	lipinski	PROPN
eurjchem-2165	275	12	’s	’s	PART
eurjchem-2165	275	13	rule	rule	NOUN
eurjchem-2165	275	14	are	be	AUX
eurjchem-2165	275	15	combined	combine	VERB
eurjchem-2165	275	16	with	with	ADP
eurjchem-2165	275	17	the	the	DET
eurjchem-2165	275	18	adme	adme	NOUN
eurjchem-2165	275	19	results	result	NOUN
eurjchem-2165	275	20	,	,	PUNCT
eurjchem-2165	275	21	it	it	PRON
eurjchem-2165	275	22	has	have	VERB
eurjchem-2165	275	23	good	good	ADJ
eurjchem-2165	275	24	drug	drug	NOUN
eurjchem-2165	275	25	-	-	PUNCT
eurjchem-2165	275	26	likeness	likeness	NOUN
eurjchem-2165	275	27	properties	property	NOUN
eurjchem-2165	275	28	.	.	PUNCT
eurjchem-2165	276	1	these	these	DET
eurjchem-2165	276	2	results	result	NOUN
eurjchem-2165	276	3	definitely	definitely	ADV
eurjchem-2165	276	4	support	support	VERB
eurjchem-2165	276	5	the	the	DET
eurjchem-2165	276	6	pharmaceutical	pharmaceutical	ADJ
eurjchem-2165	276	7	potential	potential	NOUN
eurjchem-2165	276	8	of	of	ADP
eurjchem-2165	276	9	the	the	DET
eurjchem-2165	276	10	title	title	NOUN
eurjchem-2165	276	11	molecule	molecule	NOUN
eurjchem-2165	276	12	.	.	PUNCT
eurjchem-2165	277	1	3.8	3.8	NUM
eurjchem-2165	277	2	.	.	PUNCT
eurjchem-2165	278	1	molecular	molecular	ADJ
eurjchem-2165	278	2	docking	dock	VERB
eurjchem-2165	278	3	1,2,4	1,2,4	NUM
eurjchem-2165	278	4	-	-	PUNCT
eurjchem-2165	278	5	triazole	triazole	NOUN
eurjchem-2165	278	6	derivatives	derivative	NOUN
eurjchem-2165	278	7	have	have	VERB
eurjchem-2165	278	8	anticancer	anticancer	NOUN
eurjchem-2165	278	9	and	and	CCONJ
eurjchem-2165	278	10	egfr	egfr	VERB
eurjchem-2165	278	11	inhibitory	inhibitory	ADJ
eurjchem-2165	278	12	activities	activity	NOUN
eurjchem-2165	278	13	[	[	X
eurjchem-2165	278	14	57	57	NUM
eurjchem-2165	278	15	]	]	PUNCT
eurjchem-2165	278	16	.	.	PUNCT
eurjchem-2165	279	1	the	the	DET
eurjchem-2165	279	2	epidermal	epidermal	ADJ
eurjchem-2165	279	3	growth	growth	NOUN
eurjchem-2165	279	4	factor	factor	NOUN
eurjchem-2165	279	5	receptor	receptor	NOUN
eurjchem-2165	279	6	(	(	PUNCT
eurjchem-2165	279	7	egfr	egfr	X
eurjchem-2165	279	8	)	)	PUNCT
eurjchem-2165	279	9	is	be	AUX
eurjchem-2165	279	10	an	an	DET
eurjchem-2165	279	11	erbb	erbb	NOUN
eurjchem-2165	279	12	family	family	NOUN
eurjchem-2165	279	13	receptor	receptor	NOUN
eurjchem-2165	279	14	tyrosine	tyrosine	PROPN
eurjchem-2165	279	15	kinase	kinase	PROPN
eurjchem-2165	279	16	(	(	PUNCT
eurjchem-2165	279	17	rtk	rtk	PROPN
eurjchem-2165	279	18	)	)	PUNCT
eurjchem-2165	280	1	[	[	X
eurjchem-2165	280	2	2	2	NUM
eurjchem-2165	280	3	]	]	PUNCT
eurjchem-2165	280	4	.	.	PUNCT
eurjchem-2165	281	1	aberrant	aberrant	ADJ
eurjchem-2165	281	2	activity	activity	NOUN
eurjchem-2165	281	3	of	of	ADP
eurjchem-2165	281	4	egfr	egfr	NOUN
eurjchem-2165	281	5	has	have	AUX
eurjchem-2165	281	6	been	be	AUX
eurjchem-2165	281	7	observed	observe	VERB
eurjchem-2165	281	8	in	in	ADP
eurjchem-2165	281	9	various	various	ADJ
eurjchem-2165	281	10	human	human	ADJ
eurjchem-2165	281	11	cancers	cancer	NOUN
eurjchem-2165	281	12	,	,	PUNCT
eurjchem-2165	281	13	such	such	ADJ
eurjchem-2165	281	14	as	as	ADP
eurjchem-2165	281	15	non	non	ADJ
eurjchem-2165	281	16	-	-	ADJ
eurjchem-2165	281	17	small	small	ADJ
eurjchem-2165	281	18	cell	cell	NOUN
eurjchem-2165	281	19	lung	lung	NOUN
eurjchem-2165	281	20	cancer	cancer	NOUN
eurjchem-2165	281	21	(	(	PUNCT
eurjchem-2165	281	22	nsclc	nsclc	NOUN
eurjchem-2165	281	23	)	)	PUNCT
eurjchem-2165	281	24	,	,	PUNCT
eurjchem-2165	281	25	head	head	NOUN
eurjchem-2165	281	26	and	and	CCONJ
eurjchem-2165	281	27	neck	neck	NOUN
eurjchem-2165	281	28	cancer	cancer	NOUN
eurjchem-2165	281	29	,	,	PUNCT
eurjchem-2165	281	30	breast	breast	NOUN
eurjchem-2165	281	31	cancer	cancer	NOUN
eurjchem-2165	281	32	,	,	PUNCT
eurjchem-2165	281	33	and	and	CCONJ
eurjchem-2165	281	34	colorectal	colorectal	ADJ
eurjchem-2165	281	35	cancer	cancer	NOUN
eurjchem-2165	281	36	.	.	PUNCT
eurjchem-2165	282	1	also	also	ADV
eurjchem-2165	282	2	,	,	PUNCT
eurjchem-2165	282	3	egfr	egfr	PROPN
eurjchem-2165	282	4	has	have	VERB
eurjchem-2165	282	5	a	a	DET
eurjchem-2165	282	6	more	more	ADV
eurjchem-2165	282	7	selective	selective	ADJ
eurjchem-2165	282	8	role	role	NOUN
eurjchem-2165	282	9	and	and	CCONJ
eurjchem-2165	282	10	could	could	AUX
eurjchem-2165	282	11	be	be	AUX
eurjchem-2165	282	12	a	a	DET
eurjchem-2165	282	13	preferred	preferred	ADJ
eurjchem-2165	282	14	target	target	NOUN
eurjchem-2165	282	15	for	for	ADP
eurjchem-2165	282	16	anticancer	anticancer	NOUN
eurjchem-2165	282	17	agents	agent	NOUN
eurjchem-2165	282	18	.	.	PUNCT
eurjchem-2165	283	1	the	the	DET
eurjchem-2165	283	2	title	title	NOUN
eurjchem-2165	283	3	compound	compound	NOUN
eurjchem-2165	283	4	will	will	AUX
eurjchem-2165	283	5	be	be	AUX
eurjchem-2165	283	6	molecular	molecular	ADJ
eurjchem-2165	283	7	docked	dock	VERB
eurjchem-2165	283	8	within	within	ADP
eurjchem-2165	283	9	the	the	DET
eurjchem-2165	283	10	active	active	ADJ
eurjchem-2165	283	11	site	site	NOUN
eurjchem-2165	283	12	of	of	ADP
eurjchem-2165	283	13	egfr	egfr	NOUN
eurjchem-2165	283	14	to	to	PART
eurjchem-2165	283	15	confirm	confirm	VERB
eurjchem-2165	283	16	its	its	PRON
eurjchem-2165	283	17	possible	possible	ADJ
eurjchem-2165	283	18	mode	mode	NOUN
eurjchem-2165	283	19	of	of	ADP
eurjchem-2165	283	20	action	action	NOUN
eurjchem-2165	283	21	within	within	ADP
eurjchem-2165	283	22	the	the	DET
eurjchem-2165	283	23	enzyme	enzyme	NOUN
eurjchem-2165	283	24	.	.	PUNCT
eurjchem-2165	284	1	to	to	PART
eurjchem-2165	284	2	demonstrate	demonstrate	VERB
eurjchem-2165	284	3	the	the	DET
eurjchem-2165	284	4	active	active	ADJ
eurjchem-2165	284	5	compound	compound	NOUN
eurjchem-2165	284	6	’s	’s	PART
eurjchem-2165	284	7	anti	anti	ADJ
eurjchem-2165	284	8	-	-	ADJ
eurjchem-2165	284	9	cancer	cancer	ADJ
eurjchem-2165	284	10	activity	activity	NOUN
eurjchem-2165	284	11	,	,	PUNCT
eurjchem-2165	284	12	the	the	DET
eurjchem-2165	284	13	4	4	NUM
eurjchem-2165	284	14	-	-	PUNCT
eurjchem-2165	284	15	aht	aht	NOUN
eurjchem-2165	284	16	molecule	molecule	NOUN
eurjchem-2165	284	17	was	be	AUX
eurjchem-2165	284	18	docked	dock	VERB
eurjchem-2165	284	19	against	against	ADP
eurjchem-2165	284	20	the	the	DET
eurjchem-2165	284	21	atp	atp	NOUN
eurjchem-2165	284	22	-	-	PUNCT
eurjchem-2165	284	23	active	active	ADJ
eurjchem-2165	284	24	sites	site	NOUN
eurjchem-2165	284	25	of	of	ADP
eurjchem-2165	284	26	egfr	egfr	NOUN
eurjchem-2165	284	27	using	use	VERB
eurjchem-2165	284	28	the	the	DET
eurjchem-2165	284	29	3d	3d	NUM
eurjchem-2165	284	30	protein	protein	NOUN
eurjchem-2165	284	31	structure	structure	NOUN
eurjchem-2165	284	32	(	(	PUNCT
eurjchem-2165	284	33	pdb	pdb	PROPN
eurjchem-2165	284	34	i	i	PROPN
eurjchem-2165	284	35	d	d	PROPN
eurjchem-2165	284	36	:	:	PUNCT
eurjchem-2165	284	37	1m17	1m17	NUM
eurjchem-2165	284	38	)	)	PUNCT
eurjchem-2165	284	39	retrieved	retrieve	VERB
eurjchem-2165	284	40	from	from	ADP
eurjchem-2165	284	41	the	the	DET
eurjchem-2165	284	42	protein	protein	NOUN
eurjchem-2165	284	43	data	datum	NOUN
eurjchem-2165	284	44	bank	bank	NOUN
eurjchem-2165	284	45	for	for	ADP
eurjchem-2165	284	46	egfr	egfr	NOUN
eurjchem-2165	284	47	[	[	X
eurjchem-2165	284	48	58,59	58,59	X
eurjchem-2165	284	49	]	]	PUNCT
eurjchem-2165	284	50	.	.	PUNCT
eurjchem-2165	285	1	the	the	DET
eurjchem-2165	285	2	ramachandran	ramachandran	PROPN
eurjchem-2165	285	3	plot	plot	NOUN
eurjchem-2165	285	4	is	be	AUX
eurjchem-2165	285	5	used	use	VERB
eurjchem-2165	285	6	to	to	PART
eurjchem-2165	285	7	check	check	VERB
eurjchem-2165	285	8	the	the	DET
eurjchem-2165	285	9	protein	protein	NOUN
eurjchem-2165	285	10	’s	’s	PART
eurjchem-2165	285	11	quality	quality	NOUN
eurjchem-2165	285	12	.	.	PUNCT
eurjchem-2165	286	1	as	as	SCONJ
eurjchem-2165	286	2	seen	see	VERB
eurjchem-2165	286	3	in	in	ADP
eurjchem-2165	286	4	figure	figure	NOUN
eurjchem-2165	286	5	6	6	NUM
eurjchem-2165	286	6	,	,	PUNCT
eurjchem-2165	286	7	all	all	DET
eurjchem-2165	286	8	residues	residue	NOUN
eurjchem-2165	286	9	are	be	AUX
eurjchem-2165	286	10	present	present	ADJ
eurjchem-2165	286	11	within	within	ADP
eurjchem-2165	286	12	the	the	DET
eurjchem-2165	286	13	permitted	permit	VERB
eurjchem-2165	286	14	region	region	NOUN
eurjchem-2165	286	15	.	.	PUNCT
eurjchem-2165	287	1	a	a	DET
eurjchem-2165	287	2	molecular	molecular	ADJ
eurjchem-2165	287	3	docking	docking	NOUN
eurjchem-2165	287	4	study	study	NOUN
eurjchem-2165	287	5	was	be	AUX
eurjchem-2165	287	6	performed	perform	VERB
eurjchem-2165	287	7	to	to	PART
eurjchem-2165	287	8	determine	determine	VERB
eurjchem-2165	287	9	the	the	DET
eurjchem-2165	287	10	existence	existence	NOUN
eurjchem-2165	287	11	of	of	ADP
eurjchem-2165	287	12	the	the	DET
eurjchem-2165	287	13	inter	inter	ADJ
eurjchem-2165	287	14	-	-	ADJ
eurjchem-2165	287	15	molecular	molecular	ADJ
eurjchem-2165	287	16	interactions	interaction	NOUN
eurjchem-2165	287	17	between	between	ADP
eurjchem-2165	287	18	the	the	DET
eurjchem-2165	287	19	target	target	NOUN
eurjchem-2165	287	20	protein	protein	NOUN
eurjchem-2165	287	21	(	(	PUNCT
eurjchem-2165	287	22	1m17	1m17	NUM
eurjchem-2165	287	23	)	)	PUNCT
eurjchem-2165	287	24	and	and	CCONJ
eurjchem-2165	287	25	the	the	DET
eurjchem-2165	287	26	ligand	ligand	NOUN
eurjchem-2165	287	27	compound	compound	NOUN
eurjchem-2165	287	28	.	.	PUNCT
eurjchem-2165	288	1	the	the	DET
eurjchem-2165	288	2	study	study	NOUN
eurjchem-2165	288	3	of	of	ADP
eurjchem-2165	288	4	proteinligand	proteinligand	ADJ
eurjchem-2165	288	5	interactions	interaction	NOUN
eurjchem-2165	288	6	is	be	AUX
eurjchem-2165	288	7	critical	critical	ADJ
eurjchem-2165	288	8	in	in	ADP
eurjchem-2165	288	9	structurally	structurally	ADV
eurjchem-2165	288	10	based	base	VERB
eurjchem-2165	288	11	drug	drug	NOUN
eurjchem-2165	288	12	design	design	NOUN
eurjchem-2165	288	13	.	.	PUNCT
eurjchem-2165	289	1	molecular	molecular	ADJ
eurjchem-2165	289	2	docking	docking	NOUN
eurjchem-2165	289	3	tests	test	NOUN
eurjchem-2165	289	4	yielded	yield	VERB
eurjchem-2165	289	5	binding	bind	VERB
eurjchem-2165	289	6	energy	energy	NOUN
eurjchem-2165	289	7	,	,	PUNCT
eurjchem-2165	289	8	full	full	ADJ
eurjchem-2165	289	9	fitness	fitness	NOUN
eurjchem-2165	289	10	score	score	NOUN
eurjchem-2165	289	11	,	,	PUNCT
eurjchem-2165	289	12	hydrogen	hydrogen	NOUN
eurjchem-2165	289	13	bond	bond	NOUN
eurjchem-2165	289	14	location	location	NOUN
eurjchem-2165	289	15	and	and	CCONJ
eurjchem-2165	289	16	length	length	NOUN
eurjchem-2165	289	17	values	value	NOUN
eurjchem-2165	289	18	of	of	ADP
eurjchem-2165	289	19	each	each	DET
eurjchem-2165	289	20	ligandprotein	ligandprotein	ADJ
eurjchem-2165	289	21	pair	pair	NOUN
eurjchem-2165	289	22	.	.	PUNCT
eurjchem-2165	290	1	the	the	DET
eurjchem-2165	290	2	binding	bind	VERB
eurjchem-2165	290	3	energy	energy	NOUN
eurjchem-2165	290	4	value	value	NOUN
eurjchem-2165	290	5	against	against	ADP
eurjchem-2165	290	6	anticancer	anticancer	NOUN
eurjchem-2165	290	7	protein	protein	NOUN
eurjchem-2165	290	8	is	be	AUX
eurjchem-2165	290	9	-6.07	-6.07	ADJ
eurjchem-2165	290	10	,	,	PUNCT
eurjchem-2165	290	11	indicating	indicate	VERB
eurjchem-2165	290	12	that	that	SCONJ
eurjchem-2165	290	13	the	the	DET
eurjchem-2165	290	14	drug	drug	NOUN
eurjchem-2165	290	15	has	have	VERB
eurjchem-2165	290	16	a	a	DET
eurjchem-2165	290	17	high	high	ADJ
eurjchem-2165	290	18	affinity	affinity	NOUN
eurjchem-2165	290	19	to	to	PART
eurjchem-2165	290	20	bind	bind	VERB
eurjchem-2165	290	21	and	and	CCONJ
eurjchem-2165	290	22	is	be	AUX
eurjchem-2165	290	23	highly	highly	ADV
eurjchem-2165	290	24	active	active	ADJ
eurjchem-2165	290	25	.	.	PUNCT
eurjchem-2165	291	1	also	also	ADV
eurjchem-2165	291	2	,	,	PUNCT
eurjchem-2165	291	3	the	the	DET
eurjchem-2165	291	4	full	full	ADJ
eurjchem-2165	291	5	fitness	fitness	NOUN
eurjchem-2165	291	6	score	score	NOUN
eurjchem-2165	291	7	of	of	ADP
eurjchem-2165	291	8	the	the	DET
eurjchem-2165	291	9	docked	dock	VERB
eurjchem-2165	291	10	structure	structure	NOUN
eurjchem-2165	291	11	was	be	AUX
eurjchem-2165	291	12	found	find	VERB
eurjchem-2165	291	13	to	to	PART
eurjchem-2165	291	14	be	be	AUX
eurjchem-2165	291	15	-2206.43	-2206.43	NUM
eurjchem-2165	291	16	kcal	kcal	PROPN
eurjchem-2165	291	17	/	/	SYM
eurjchem-2165	291	18	mol	mol	PROPN
eurjchem-2165	291	19	.	.	PROPN
eurjchem-2165	291	20	figure	figure	NOUN
eurjchem-2165	291	21	7	7	NUM
eurjchem-2165	291	22	showed	show	VERB
eurjchem-2165	291	23	amino	amino	NOUN
eurjchem-2165	291	24	acid	acid	NOUN
eurjchem-2165	291	25	residues	residue	NOUN
eurjchem-2165	291	26	that	that	PRON
eurjchem-2165	291	27	have	have	VERB
eurjchem-2165	291	28	h	h	NOUN
eurjchem-2165	291	29	-	-	PUNCT
eurjchem-2165	291	30	bond	bond	NOUN
eurjchem-2165	291	31	interactions	interaction	NOUN
eurjchem-2165	291	32	with	with	ADP
eurjchem-2165	291	33	the	the	DET
eurjchem-2165	291	34	ligands	ligand	NOUN
eurjchem-2165	291	35	.	.	PUNCT
eurjchem-2165	292	1	the	the	DET
eurjchem-2165	292	2	3d	3d	NOUN
eurjchem-2165	292	3	and	and	CCONJ
eurjchem-2165	292	4	2d	2d	NOUN
eurjchem-2165	292	5	diagrams	diagram	NOUN
eurjchem-2165	292	6	showed	show	VERB
eurjchem-2165	292	7	the	the	DET
eurjchem-2165	292	8	binding	bind	VERB
eurjchem-2165	292	9	sites	site	NOUN
eurjchem-2165	292	10	of	of	ADP
eurjchem-2165	292	11	the	the	DET
eurjchem-2165	292	12	ligands	ligand	NOUN
eurjchem-2165	292	13	within	within	ADP
eurjchem-2165	292	14	the	the	DET
eurjchem-2165	292	15	macromolecule	macromolecule	NOUN
eurjchem-2165	292	16	1m17	1m17	NOUN
eurjchem-2165	292	17	(	(	PUNCT
eurjchem-2165	292	18	figures	figure	NOUN
eurjchem-2165	292	19	7	7	NUM
eurjchem-2165	292	20	and	and	CCONJ
eurjchem-2165	292	21	8)	8)	NUM
eurjchem-2165	292	22	.	.	PUNCT
eurjchem-2165	293	1	celik	celik	VERB
eurjchem-2165	293	2	and	and	CCONJ
eurjchem-2165	293	3	yurdakul	yurdakul	PROPN
eurjchem-2165	293	4	/	/	SYM
eurjchem-2165	293	5	european	european	ADJ
eurjchem-2165	293	6	journal	journal	PROPN
eurjchem-2165	293	7	of	of	ADP
eurjchem-2165	293	8	chemistry	chemistry	NOUN
eurjchem-2165	293	9	12	12	NUM
eurjchem-2165	293	10	(	(	PUNCT
eurjchem-2165	293	11	4	4	NUM
eurjchem-2165	293	12	)	)	PUNCT
eurjchem-2165	293	13	(	(	PUNCT
eurjchem-2165	293	14	2021	2021	NUM
eurjchem-2165	293	15	)	)	PUNCT
eurjchem-2165	293	16	401	401	NUM
eurjchem-2165	293	17	-	-	SYM
eurjchem-2165	293	18	411	411	NUM
eurjchem-2165	293	19	409	409	NUM
eurjchem-2165	293	20	2021	2021	NUM
eurjchem-2165	293	21	–	–	PUNCT
eurjchem-2165	293	22	european	european	ADJ
eurjchem-2165	293	23	journal	journal	NOUN
eurjchem-2165	293	24	of	of	ADP
eurjchem-2165	293	25	chemistry	chemistry	NOUN
eurjchem-2165	293	26	–	–	PUNCT
eurjchem-2165	293	27	cc	cc	NOUN
eurjchem-2165	293	28	by	by	ADP
eurjchem-2165	293	29	nc	nc	PROPN
eurjchem-2165	293	30	–	–	PUNCT
eurjchem-2165	293	31	doi	doi	PROPN
eurjchem-2165	293	32	:	:	PUNCT
eurjchem-2165	293	33	10.5155	10.5155	NUM
eurjchem-2165	293	34	/	/	SYM
eurjchem-2165	293	35	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	293	36	-	-	PUNCT
eurjchem-2165	293	37	411.2165	411.2165	NUM
eurjchem-2165	293	38	figure	figure	NOUN
eurjchem-2165	293	39	6	6	NUM
eurjchem-2165	293	40	.	.	PUNCT
eurjchem-2165	294	1	ramachandran	ramachandran	PROPN
eurjchem-2165	294	2	plot	plot	NOUN
eurjchem-2165	294	3	of	of	ADP
eurjchem-2165	294	4	1m17	1m17	NUM
eurjchem-2165	294	5	to	to	PART
eurjchem-2165	294	6	find	find	VERB
eurjchem-2165	294	7	the	the	DET
eurjchem-2165	294	8	quality	quality	NOUN
eurjchem-2165	294	9	of	of	ADP
eurjchem-2165	294	10	the	the	DET
eurjchem-2165	294	11	protein	protein	NOUN
eurjchem-2165	294	12	.	.	PUNCT
eurjchem-2165	295	1	figure	figure	NOUN
eurjchem-2165	295	2	7	7	NUM
eurjchem-2165	295	3	.	.	PUNCT
eurjchem-2165	296	1	(	(	PUNCT
eurjchem-2165	296	2	a	a	X
eurjchem-2165	296	3	)	)	PUNCT
eurjchem-2165	296	4	2d	2d	NOUN
eurjchem-2165	296	5	model	model	NOUN
eurjchem-2165	296	6	of	of	ADP
eurjchem-2165	296	7	interaction	interaction	NOUN
eurjchem-2165	296	8	between	between	ADP
eurjchem-2165	296	9	amino	amino	NOUN
eurjchem-2165	296	10	acid	acid	NOUN
eurjchem-2165	296	11	residues	residue	NOUN
eurjchem-2165	296	12	and	and	CCONJ
eurjchem-2165	296	13	ligand	ligand	VERB
eurjchem-2165	296	14	with	with	ADP
eurjchem-2165	296	15	types	type	NOUN
eurjchem-2165	296	16	of	of	ADP
eurjchem-2165	296	17	bond	bond	NOUN
eurjchem-2165	296	18	(	(	PUNCT
eurjchem-2165	296	19	b	b	NOUN
eurjchem-2165	296	20	)	)	PUNCT
eurjchem-2165	296	21	3d	3d	NUM
eurjchem-2165	296	22	model	model	NOUN
eurjchem-2165	296	23	of	of	ADP
eurjchem-2165	296	24	4	4	NUM
eurjchem-2165	296	25	-	-	PUNCT
eurjchem-2165	296	26	aht	aht	NOUN
eurjchem-2165	296	27	ligand	ligand	NOUN
eurjchem-2165	296	28	bonded	bond	VERB
eurjchem-2165	296	29	with	with	ADP
eurjchem-2165	296	30	active	active	ADJ
eurjchem-2165	296	31	site	site	NOUN
eurjchem-2165	296	32	of	of	ADP
eurjchem-2165	296	33	egfr	egfr	ADJ
eurjchem-2165	296	34	receptor	receptor	NOUN
eurjchem-2165	296	35	figure	figure	NOUN
eurjchem-2165	296	36	8	8	NUM
eurjchem-2165	296	37	.	.	PUNCT
eurjchem-2165	297	1	(	(	PUNCT
eurjchem-2165	297	2	a	a	X
eurjchem-2165	297	3	)	)	PUNCT
eurjchem-2165	297	4	molecular	molecular	ADJ
eurjchem-2165	297	5	docked	docked	ADJ
eurjchem-2165	297	6	model	model	NOUN
eurjchem-2165	297	7	of	of	ADP
eurjchem-2165	297	8	4	4	NUM
eurjchem-2165	297	9	-	-	PUNCT
eurjchem-2165	297	10	aht	aht	NOUN
eurjchem-2165	297	11	ligand	ligand	NOUN
eurjchem-2165	297	12	into	into	ADP
eurjchem-2165	297	13	the	the	DET
eurjchem-2165	297	14	active	active	ADJ
eurjchem-2165	297	15	site	site	NOUN
eurjchem-2165	297	16	of	of	ADP
eurjchem-2165	297	17	egfr	egfr	NOUN
eurjchem-2165	297	18	(	(	PUNCT
eurjchem-2165	297	19	b	b	X
eurjchem-2165	297	20	)	)	PUNCT
eurjchem-2165	297	21	the	the	DET
eurjchem-2165	297	22	hydrophobic	hydrophobic	NOUN
eurjchem-2165	297	23	surface	surface	NOUN
eurjchem-2165	297	24	model	model	NOUN
eurjchem-2165	297	25	of	of	ADP
eurjchem-2165	297	26	the	the	DET
eurjchem-2165	297	27	compound	compound	NOUN
eurjchem-2165	297	28	with	with	ADP
eurjchem-2165	297	29	egfr	egfr	NOUN
eurjchem-2165	297	30	(	(	PUNCT
eurjchem-2165	297	31	pdb	pdb	PROPN
eurjchem-2165	297	32	code	code	PROPN
eurjchem-2165	297	33	:	:	PUNCT
eurjchem-2165	297	34	1m17	1m17	NUM
eurjchem-2165	297	35	)	)	PUNCT
eurjchem-2165	297	36	obtained	obtain	VERB
eurjchem-2165	297	37	by	by	ADP
eurjchem-2165	297	38	pymol	pymol	PROPN
eurjchem-2165	297	39	software	software	NOUN
eurjchem-2165	297	40	.	.	PUNCT
eurjchem-2165	298	1	as	as	SCONJ
eurjchem-2165	298	2	can	can	AUX
eurjchem-2165	298	3	be	be	AUX
eurjchem-2165	298	4	seen	see	VERB
eurjchem-2165	298	5	from	from	ADP
eurjchem-2165	298	6	the	the	DET
eurjchem-2165	298	7	results	result	NOUN
eurjchem-2165	298	8	,	,	PUNCT
eurjchem-2165	298	9	the	the	DET
eurjchem-2165	298	10	hydrogen	hydrogen	NOUN
eurjchem-2165	298	11	bonding	bonding	NOUN
eurjchem-2165	298	12	of	of	ADP
eurjchem-2165	298	13	the	the	DET
eurjchem-2165	298	14	active	active	ADJ
eurjchem-2165	298	15	site	site	NOUN
eurjchem-2165	298	16	of	of	ADP
eurjchem-2165	298	17	residues	residue	NOUN
eurjchem-2165	298	18	was	be	AUX
eurjchem-2165	298	19	demonstrated	demonstrate	VERB
eurjchem-2165	298	20	.	.	PUNCT
eurjchem-2165	299	1	the	the	DET
eurjchem-2165	299	2	computed	compute	VERB
eurjchem-2165	299	3	results	result	NOUN
eurjchem-2165	299	4	show	show	VERB
eurjchem-2165	299	5	that	that	SCONJ
eurjchem-2165	299	6	leu	leu	PROPN
eurjchem-2165	299	7	814	814	NUM
eurjchem-2165	299	8	,	,	PUNCT
eurjchem-2165	299	9	ala	ala	PROPN
eurjchem-2165	299	10	858	858	NUM
eurjchem-2165	299	11	,	,	PUNCT
eurjchem-2165	299	12	ser	ser	NOUN
eurjchem-2165	299	13	861	861	NUM
eurjchem-2165	299	14	,	,	PUNCT
eurjchem-2165	299	15	ser	ser	NOUN
eurjchem-2165	299	16	871	871	NUM
eurjchem-2165	299	17	,	,	PUNCT
eurjchem-2165	299	18	ser	ser	NOUN
eurjchem-2165	299	19	875	875	NUM
eurjchem-2165	299	20	amino	amino	NOUN
eurjchem-2165	299	21	acids	acid	NOUN
eurjchem-2165	299	22	form	form	VERB
eurjchem-2165	299	23	a	a	DET
eurjchem-2165	299	24	hydrogen	hydrogen	NOUN
eurjchem-2165	299	25	bond	bond	NOUN
eurjchem-2165	299	26	interaction	interaction	NOUN
eurjchem-2165	299	27	with	with	ADP
eurjchem-2165	299	28	bond	bond	NOUN
eurjchem-2165	299	29	length	length	NOUN
eurjchem-2165	299	30	of	of	ADP
eurjchem-2165	299	31	2.96	2.96	NUM
eurjchem-2165	299	32	,	,	PUNCT
eurjchem-2165	299	33	2.69	2.69	NUM
eurjchem-2165	299	34	,	,	PUNCT
eurjchem-2165	299	35	2.16	2.16	NUM
eurjchem-2165	299	36	,	,	PUNCT
eurjchem-2165	299	37	2.88	2.88	NUM
eurjchem-2165	299	38	,	,	PUNCT
eurjchem-2165	299	39	1.97	1.97	NUM
eurjchem-2165	299	40	å	å	NOUN
eurjchem-2165	299	41	,	,	PUNCT
eurjchem-2165	299	42	respectively	respectively	ADV
eurjchem-2165	299	43	.	.	PUNCT
eurjchem-2165	300	1	the	the	DET
eurjchem-2165	300	2	n7	n7	PROPN
eurjchem-2165	300	3	of	of	ADP
eurjchem-2165	300	4	the	the	DET
eurjchem-2165	300	5	triazole	triazole	NOUN
eurjchem-2165	300	6	ring	ring	NOUN
eurjchem-2165	300	7	and	and	CCONJ
eurjchem-2165	300	8	the	the	DET
eurjchem-2165	300	9	amino	amino	NOUN
eurjchem-2165	300	10	group	group	NOUN
eurjchem-2165	300	11	were	be	AUX
eurjchem-2165	300	12	the	the	DET
eurjchem-2165	300	13	most	most	ADV
eurjchem-2165	300	14	important	important	ADJ
eurjchem-2165	300	15	for	for	ADP
eurjchem-2165	300	16	formation	formation	NOUN
eurjchem-2165	300	17	of	of	ADP
eurjchem-2165	300	18	the	the	DET
eurjchem-2165	300	19	hydrogen	hydrogen	NOUN
eurjchem-2165	300	20	bonds	bond	NOUN
eurjchem-2165	300	21	.	.	PUNCT
eurjchem-2165	301	1	ser814	ser814	PROPN
eurjchem-2165	301	2	forms	form	VERB
eurjchem-2165	301	3	two	two	NUM
eurjchem-2165	301	4	h	h	NOUN
eurjchem-2165	301	5	bonds	bond	NOUN
eurjchem-2165	301	6	with	with	ADP
eurjchem-2165	301	7	n	n	NOUN
eurjchem-2165	301	8	in	in	ADP
eurjchem-2165	301	9	the	the	DET
eurjchem-2165	301	10	triazole	triazole	NOUN
eurjchem-2165	301	11	ring	ring	NOUN
eurjchem-2165	301	12	.	.	PUNCT
eurjchem-2165	302	1	in	in	ADP
eurjchem-2165	302	2	addition	addition	NOUN
eurjchem-2165	302	3	,	,	PUNCT
eurjchem-2165	302	4	ser875	ser875	PROPN
eurjchem-2165	302	5	,	,	PUNCT
eurjchem-2165	302	6	an	an	DET
eurjchem-2165	302	7	h	h	NOUN
eurjchem-2165	302	8	bond	bond	NOUN
eurjchem-2165	302	9	with	with	ADP
eurjchem-2165	302	10	n	n	NOUN
eurjchem-2165	302	11	in	in	ADP
eurjchem-2165	302	12	the	the	DET
eurjchem-2165	302	13	triazole	triazole	NOUN
eurjchem-2165	302	14	ring	ring	NOUN
eurjchem-2165	302	15	,	,	PUNCT
eurjchem-2165	302	16	and	and	CCONJ
eurjchem-2165	302	17	ser861	ser861	NOUN
eurjchem-2165	302	18	interactions	interaction	NOUN
eurjchem-2165	302	19	with	with	ADP
eurjchem-2165	302	20	amine	amine	ADJ
eurjchem-2165	302	21	group	group	NOUN
eurjchem-2165	302	22	are	be	AUX
eurjchem-2165	302	23	important	important	ADJ
eurjchem-2165	302	24	interactions	interaction	NOUN
eurjchem-2165	302	25	for	for	ADP
eurjchem-2165	302	26	protein	protein	NOUN
eurjchem-2165	302	27	of	of	ADP
eurjchem-2165	302	28	pdb	pdb	PROPN
eurjchem-2165	302	29	id:1m17	id:1m17	X
eurjchem-2165	302	30	.	.	PUNCT
eurjchem-2165	303	1	arg	arg	VERB
eurjchem-2165	303	2	812	812	NUM
eurjchem-2165	303	3	amino	amino	NOUN
eurjchem-2165	303	4	acid	acid	NOUN
eurjchem-2165	303	5	interact	interact	NOUN
eurjchem-2165	303	6	with	with	ADP
eurjchem-2165	303	7	the	the	DET
eurjchem-2165	303	8	molecule	molecule	NOUN
eurjchem-2165	303	9	’s	’s	PART
eurjchem-2165	303	10	triazole	triazole	NOUN
eurjchem-2165	303	11	ring	ring	NOUN
eurjchem-2165	303	12	via	via	ADP
eurjchem-2165	303	13	a	a	DET
eurjchem-2165	303	14	pi	pi	NOUN
eurjchem-2165	303	15	-	-	PUNCT
eurjchem-2165	303	16	alkyl	alkyl	NOUN
eurjchem-2165	303	17	(	(	PUNCT
eurjchem-2165	303	18	3.47	3.47	NUM
eurjchem-2165	303	19	å	å	NOUN
eurjchem-2165	303	20	)	)	PUNCT
eurjchem-2165	303	21	interaction	interaction	NOUN
eurjchem-2165	303	22	.	.	PUNCT
eurjchem-2165	304	1	in	in	ADP
eurjchem-2165	304	2	protein	protein	NOUN
eurjchem-2165	304	3	-	-	PUNCT
eurjchem-2165	304	4	ligand	ligand	NOUN
eurjchem-2165	304	5	interactions	interaction	NOUN
eurjchem-2165	304	6	,	,	PUNCT
eurjchem-2165	304	7	bond	bond	NOUN
eurjchem-2165	304	8	length	length	NOUN
eurjchem-2165	304	9	<	<	X
eurjchem-2165	304	10	3	3	NUM
eurjchem-2165	304	11	å	å	PROPN
eurjchem-2165	304	12	indicates	indicate	VERB
eurjchem-2165	304	13	a	a	DET
eurjchem-2165	304	14	strong	strong	ADJ
eurjchem-2165	304	15	hydrogen	hydrogen	NOUN
eurjchem-2165	304	16	bond	bond	NOUN
eurjchem-2165	304	17	interaction	interaction	NOUN
eurjchem-2165	304	18	[	[	X
eurjchem-2165	304	19	60	60	NUM
eurjchem-2165	304	20	]	]	PUNCT
eurjchem-2165	304	21	.	.	PUNCT
eurjchem-2165	305	1	this	this	DET
eurjchem-2165	305	2	analysis	analysis	NOUN
eurjchem-2165	305	3	shows	show	VERB
eurjchem-2165	305	4	that	that	SCONJ
eurjchem-2165	305	5	the	the	DET
eurjchem-2165	305	6	4	4	NUM
eurjchem-2165	305	7	-	-	PUNCT
eurjchem-2165	305	8	aht	aht	NOUN
eurjchem-2165	305	9	molecule	molecule	NOUN
eurjchem-2165	305	10	may	may	AUX
eurjchem-2165	305	11	indicate	indicate	VERB
eurjchem-2165	305	12	inhibitory	inhibitory	ADJ
eurjchem-2165	305	13	activity	activity	NOUN
eurjchem-2165	305	14	against	against	ADP
eurjchem-2165	305	15	protein	protein	NOUN
eurjchem-2165	305	16	inhibitors	inhibitor	NOUN
eurjchem-2165	305	17	.	.	PUNCT
eurjchem-2165	306	1	4	4	X
eurjchem-2165	306	2	.	.	X
eurjchem-2165	306	3	conclusions	conclusion	NOUN
eurjchem-2165	306	4	the	the	DET
eurjchem-2165	306	5	experimental	experimental	ADJ
eurjchem-2165	306	6	geometric	geometric	ADJ
eurjchem-2165	306	7	parameters	parameter	NOUN
eurjchem-2165	306	8	of	of	ADP
eurjchem-2165	306	9	4	4	NUM
eurjchem-2165	306	10	-	-	PUNCT
eurjchem-2165	306	11	aht	aht	NOUN
eurjchem-2165	306	12	in	in	ADP
eurjchem-2165	306	13	the	the	DET
eurjchem-2165	306	14	literature	literature	NOUN
eurjchem-2165	306	15	agree	agree	VERB
eurjchem-2165	306	16	with	with	ADP
eurjchem-2165	306	17	the	the	DET
eurjchem-2165	306	18	values	value	NOUN
eurjchem-2165	306	19	calculated	calculate	VERB
eurjchem-2165	306	20	by	by	ADP
eurjchem-2165	306	21	the	the	DET
eurjchem-2165	306	22	dft	dft	PROPN
eurjchem-2165	306	23	method	method	NOUN
eurjchem-2165	306	24	.	.	PUNCT
eurjchem-2165	307	1	simultaneously	simultaneously	ADV
eurjchem-2165	307	2	,	,	PUNCT
eurjchem-2165	307	3	it	it	PRON
eurjchem-2165	307	4	was	be	AUX
eurjchem-2165	307	5	discovered	discover	VERB
eurjchem-2165	307	6	that	that	SCONJ
eurjchem-2165	307	7	the	the	DET
eurjchem-2165	307	8	experimentally	experimentally	ADV
eurjchem-2165	307	9	recorded	record	VERB
eurjchem-2165	307	10	ft	ft	PROPN
eurjchem-2165	307	11	-	-	PUNCT
eurjchem-2165	307	12	ir	ir	PROPN
eurjchem-2165	307	13	spectra	spectra	NOUN
eurjchem-2165	307	14	were	be	AUX
eurjchem-2165	307	15	well	well	ADV
eurjchem-2165	307	16	compatible	compatible	ADJ
eurjchem-2165	307	17	with	with	ADP
eurjchem-2165	307	18	the	the	DET
eurjchem-2165	307	19	calculated	calculate	VERB
eurjchem-2165	307	20	vibration	vibration	NOUN
eurjchem-2165	307	21	waves	wave	NOUN
eurjchem-2165	307	22	.	.	PUNCT
eurjchem-2165	308	1	the	the	DET
eurjchem-2165	308	2	uv	uv	NOUN
eurjchem-2165	308	3	-	-	PUNCT
eurjchem-2165	308	4	vis	vis	X
eurjchem-2165	308	5	study	study	NOUN
eurjchem-2165	308	6	absorption	absorption	NOUN
eurjchem-2165	308	7	maximum	maximum	NOUN
eurjchem-2165	308	8	of	of	ADP
eurjchem-2165	308	9	the	the	DET
eurjchem-2165	308	10	title	title	NOUN
eurjchem-2165	308	11	molecule	molecule	NOUN
eurjchem-2165	308	12	corresponds	correspond	VERB
eurjchem-2165	308	13	to	to	ADP
eurjchem-2165	308	14	electron	electron	NOUN
eurjchem-2165	308	15	transfers	transfer	NOUN
eurjchem-2165	308	16	between	between	ADP
eurjchem-2165	308	17	frontier	frontier	NOUN
eurjchem-2165	308	18	orbitals	orbital	NOUN
eurjchem-2165	308	19	,	,	PUNCT
eurjchem-2165	308	20	such	such	ADJ
eurjchem-2165	308	21	as	as	ADP
eurjchem-2165	308	22	conversion	conversion	NOUN
eurjchem-2165	308	23	from	from	ADP
eurjchem-2165	308	24	homo	homo	NOUN
eurjchem-2165	308	25	to	to	ADP
eurjchem-2165	308	26	lumo	lumo	NOUN
eurjchem-2165	308	27	,	,	PUNCT
eurjchem-2165	308	28	according	accord	VERB
eurjchem-2165	308	29	to	to	ADP
eurjchem-2165	308	30	molecular	molecular	ADJ
eurjchem-2165	308	31	orbital	orbital	ADJ
eurjchem-2165	308	32	geometry	geometry	NOUN
eurjchem-2165	308	33	calculations	calculation	NOUN
eurjchem-2165	308	34	.	.	PUNCT
eurjchem-2165	309	1	among	among	ADP
eurjchem-2165	309	2	the	the	DET
eurjchem-2165	309	3	absorption	absorption	NOUN
eurjchem-2165	309	4	peaks	peak	NOUN
eurjchem-2165	309	5	revealed	reveal	VERB
eurjchem-2165	309	6	in	in	ADP
eurjchem-2165	309	7	the	the	DET
eurjchem-2165	309	8	title	title	NOUN
eurjchem-2165	309	9	410	410	NUM
eurjchem-2165	309	10	celik	celik	NOUN
eurjchem-2165	309	11	and	and	CCONJ
eurjchem-2165	309	12	yurdakul	yurdakul	PROPN
eurjchem-2165	309	13	/	/	SYM
eurjchem-2165	309	14	european	european	ADJ
eurjchem-2165	309	15	journal	journal	PROPN
eurjchem-2165	309	16	of	of	ADP
eurjchem-2165	309	17	chemistry	chemistry	NOUN
eurjchem-2165	309	18	12	12	NUM
eurjchem-2165	309	19	(	(	PUNCT
eurjchem-2165	309	20	4	4	NUM
eurjchem-2165	309	21	)	)	PUNCT
eurjchem-2165	309	22	(	(	PUNCT
eurjchem-2165	309	23	2021	2021	NUM
eurjchem-2165	309	24	)	)	PUNCT
eurjchem-2165	309	25	401	401	NUM
eurjchem-2165	309	26	-	-	SYM
eurjchem-2165	309	27	411	411	NUM
eurjchem-2165	309	28	2021	2021	NUM
eurjchem-2165	309	29	–	–	PUNCT
eurjchem-2165	309	30	european	european	ADJ
eurjchem-2165	309	31	journal	journal	NOUN
eurjchem-2165	309	32	of	of	ADP
eurjchem-2165	309	33	chemistry	chemistry	NOUN
eurjchem-2165	309	34	–	–	PUNCT
eurjchem-2165	309	35	cc	cc	NOUN
eurjchem-2165	309	36	by	by	ADP
eurjchem-2165	309	37	nc	nc	PROPN
eurjchem-2165	309	38	–	–	PUNCT
eurjchem-2165	309	39	doi	doi	PROPN
eurjchem-2165	309	40	:	:	PUNCT
eurjchem-2165	309	41	10.5155	10.5155	NUM
eurjchem-2165	309	42	/	/	SYM
eurjchem-2165	309	43	eurjchem.12.4.401	eurjchem.12.4.401	NUM
eurjchem-2165	309	44	-	-	PUNCT
eurjchem-2165	309	45	411.2165	411.2165	NUM
eurjchem-2165	309	46	compound	compound	NOUN
eurjchem-2165	309	47	’s	’s	PART
eurjchem-2165	309	48	calculated	calculate	VERB
eurjchem-2165	309	49	uv	uv	NOUN
eurjchem-2165	309	50	-	-	PUNCT
eurjchem-2165	309	51	vis	vis	X
eurjchem-2165	309	52	spectrum	spectrum	NOUN
eurjchem-2165	309	53	,	,	PUNCT
eurjchem-2165	309	54	the	the	DET
eurjchem-2165	309	55	bands	band	NOUN
eurjchem-2165	309	56	at	at	ADP
eurjchem-2165	309	57	159	159	NUM
eurjchem-2165	309	58	and	and	CCONJ
eurjchem-2165	309	59	152	152	NUM
eurjchem-2165	309	60	nm	nm	NOUN
eurjchem-2165	309	61	were	be	AUX
eurjchem-2165	309	62	found	find	VERB
eurjchem-2165	309	63	to	to	PART
eurjchem-2165	309	64	be	be	AUX
eurjchem-2165	309	65	significantly	significantly	ADV
eurjchem-2165	309	66	intense	intense	ADJ
eurjchem-2165	309	67	.	.	PUNCT
eurjchem-2165	310	1	the	the	DET
eurjchem-2165	310	2	identified	identify	VERB
eurjchem-2165	310	3	homo	homo	NOUN
eurjchem-2165	310	4	-	-	PUNCT
eurjchem-2165	310	5	lumo	lumo	NOUN
eurjchem-2165	310	6	energy	energy	NOUN
eurjchem-2165	310	7	gap	gap	NOUN
eurjchem-2165	310	8	was	be	AUX
eurjchem-2165	310	9	discovered	discover	VERB
eurjchem-2165	310	10	to	to	PART
eurjchem-2165	310	11	be	be	AUX
eurjchem-2165	310	12	6.26	6.26	NUM
eurjchem-2165	310	13	ev	ev	NOUN
eurjchem-2165	310	14	,	,	PUNCT
eurjchem-2165	310	15	which	which	PRON
eurjchem-2165	310	16	explains	explain	VERB
eurjchem-2165	310	17	the	the	DET
eurjchem-2165	310	18	charge	charge	NOUN
eurjchem-2165	310	19	transfer	transfer	NOUN
eurjchem-2165	310	20	relationships	relationship	NOUN
eurjchem-2165	310	21	within	within	ADP
eurjchem-2165	310	22	the	the	DET
eurjchem-2165	310	23	molecule	molecule	NOUN
eurjchem-2165	310	24	.	.	PUNCT
eurjchem-2165	311	1	the	the	DET
eurjchem-2165	311	2	calculated	calculate	VERB
eurjchem-2165	311	3	softness	softness	ADJ
eurjchem-2165	311	4	and	and	CCONJ
eurjchem-2165	311	5	hardness	hardness	ADJ
eurjchem-2165	311	6	values	value	NOUN
eurjchem-2165	311	7	of	of	ADP
eurjchem-2165	311	8	the	the	DET
eurjchem-2165	311	9	4	4	NUM
eurjchem-2165	311	10	-	-	PUNCT
eurjchem-2165	311	11	aht	aht	NOUN
eurjchem-2165	311	12	molecule	molecule	NOUN
eurjchem-2165	311	13	indicate	indicate	VERB
eurjchem-2165	311	14	that	that	SCONJ
eurjchem-2165	311	15	it	it	PRON
eurjchem-2165	311	16	has	have	VERB
eurjchem-2165	311	17	good	good	ADJ
eurjchem-2165	311	18	chemical	chemical	NOUN
eurjchem-2165	311	19	stability	stability	NOUN
eurjchem-2165	311	20	as	as	ADV
eurjchem-2165	311	21	well	well	ADV
eurjchem-2165	311	22	as	as	ADP
eurjchem-2165	311	23	molecule	molecule	NOUN
eurjchem-2165	311	24	strength	strength	NOUN
eurjchem-2165	311	25	.	.	PUNCT
eurjchem-2165	312	1	according	accord	VERB
eurjchem-2165	312	2	to	to	ADP
eurjchem-2165	312	3	the	the	DET
eurjchem-2165	312	4	mep	mep	PROPN
eurjchem-2165	312	5	diagram	diagram	PROPN
eurjchem-2165	312	6	,	,	PUNCT
eurjchem-2165	312	7	the	the	DET
eurjchem-2165	312	8	nh2	nh2	PROPN
eurjchem-2165	312	9	group	group	NOUN
eurjchem-2165	312	10	has	have	VERB
eurjchem-2165	312	11	the	the	DET
eurjchem-2165	312	12	highest	high	ADJ
eurjchem-2165	312	13	positive	positive	ADJ
eurjchem-2165	312	14	potential	potential	NOUN
eurjchem-2165	312	15	,	,	PUNCT
eurjchem-2165	312	16	while	while	SCONJ
eurjchem-2165	312	17	the	the	PRON
eurjchem-2165	312	18	predominantly	predominantly	ADV
eurjchem-2165	312	19	located	locate	VERB
eurjchem-2165	312	20	over	over	ADP
eurjchem-2165	312	21	nitrogen	nitrogen	NOUN
eurjchem-2165	312	22	atoms	atom	NOUN
eurjchem-2165	312	23	(	(	PUNCT
eurjchem-2165	312	24	n6	n6	PROPN
eurjchem-2165	312	25	-	-	PUNCT
eurjchem-2165	312	26	n7	n7	PROPN
eurjchem-2165	312	27	)	)	PUNCT
eurjchem-2165	312	28	have	have	VERB
eurjchem-2165	312	29	the	the	DET
eurjchem-2165	312	30	highest	high	ADJ
eurjchem-2165	312	31	negative	negative	ADJ
eurjchem-2165	312	32	potential	potential	NOUN
eurjchem-2165	312	33	in	in	ADP
eurjchem-2165	312	34	the	the	DET
eurjchem-2165	312	35	corresponding	corresponding	ADJ
eurjchem-2165	312	36	area	area	NOUN
eurjchem-2165	312	37	,	,	PUNCT
eurjchem-2165	312	38	which	which	PRON
eurjchem-2165	312	39	is	be	AUX
eurjchem-2165	312	40	the	the	DET
eurjchem-2165	312	41	most	most	ADV
eurjchem-2165	312	42	reactive	reactive	ADJ
eurjchem-2165	312	43	for	for	ADP
eurjchem-2165	312	44	a	a	DET
eurjchem-2165	312	45	nucleophilic	nucleophilic	ADJ
eurjchem-2165	312	46	attack	attack	NOUN
eurjchem-2165	312	47	.	.	PUNCT
eurjchem-2165	313	1	the	the	DET
eurjchem-2165	313	2	nbo	nbo	PROPN
eurjchem-2165	313	3	analysis	analysis	NOUN
eurjchem-2165	313	4	has	have	AUX
eurjchem-2165	313	5	identified	identify	VERB
eurjchem-2165	313	6	significant	significant	ADJ
eurjchem-2165	313	7	intramolecular	intramolecular	ADJ
eurjchem-2165	313	8	charge	charge	NOUN
eurjchem-2165	313	9	transfer	transfer	NOUN
eurjchem-2165	313	10	interactions	interaction	NOUN
eurjchem-2165	313	11	in	in	ADP
eurjchem-2165	313	12	the	the	DET
eurjchem-2165	313	13	molecule	molecule	NOUN
eurjchem-2165	313	14	,	,	PUNCT
eurjchem-2165	313	15	all	all	DET
eurjchem-2165	313	16	kinds	kind	NOUN
eurjchem-2165	313	17	of	of	ADP
eurjchem-2165	313	18	interactions	interaction	NOUN
eurjchem-2165	313	19	.	.	PUNCT
eurjchem-2165	314	1	the	the	DET
eurjchem-2165	314	2	calculated	calculate	VERB
eurjchem-2165	314	3	drug	drug	NOUN
eurjchem-2165	314	4	-	-	PUNCT
eurjchem-2165	314	5	likeness	likeness	NOUN
eurjchem-2165	314	6	and	and	CCONJ
eurjchem-2165	314	7	adme	adme	NOUN
eurjchem-2165	314	8	properties	property	NOUN
eurjchem-2165	314	9	demonstrated	demonstrate	VERB
eurjchem-2165	314	10	that	that	SCONJ
eurjchem-2165	314	11	the	the	DET
eurjchem-2165	314	12	physicochemical	physicochemical	ADJ
eurjchem-2165	314	13	properties	property	NOUN
eurjchem-2165	314	14	of	of	ADP
eurjchem-2165	314	15	the	the	DET
eurjchem-2165	314	16	title	title	NOUN
eurjchem-2165	314	17	molecule	molecule	NOUN
eurjchem-2165	314	18	follow	follow	PROPN
eurjchem-2165	314	19	lipinski	lipinski	PROPN
eurjchem-2165	314	20	’s	’s	PART
eurjchem-2165	314	21	rule	rule	NOUN
eurjchem-2165	314	22	.	.	PUNCT
eurjchem-2165	315	1	also	also	ADV
eurjchem-2165	315	2	,	,	PUNCT
eurjchem-2165	315	3	these	these	DET
eurjchem-2165	315	4	results	result	NOUN
eurjchem-2165	315	5	show	show	VERB
eurjchem-2165	315	6	that	that	SCONJ
eurjchem-2165	315	7	this	this	DET
eurjchem-2165	315	8	molecule	molecule	NOUN
eurjchem-2165	315	9	has	have	VERB
eurjchem-2165	315	10	considerable	considerable	ADJ
eurjchem-2165	315	11	pharmaceutical	pharmaceutical	ADJ
eurjchem-2165	315	12	potential	potential	NOUN
eurjchem-2165	315	13	.	.	PUNCT
eurjchem-2165	316	1	finally	finally	ADV
eurjchem-2165	316	2	,	,	PUNCT
eurjchem-2165	316	3	the	the	DET
eurjchem-2165	316	4	interactions	interaction	NOUN
eurjchem-2165	316	5	between	between	ADP
eurjchem-2165	316	6	4	4	NUM
eurjchem-2165	316	7	-	-	PUNCT
eurjchem-2165	316	8	aht	aht	NOUN
eurjchem-2165	316	9	and	and	CCONJ
eurjchem-2165	316	10	the	the	DET
eurjchem-2165	316	11	egfr	egfr	ADJ
eurjchem-2165	316	12	protein	protein	NOUN
eurjchem-2165	316	13	demonstrate	demonstrate	VERB
eurjchem-2165	316	14	that	that	SCONJ
eurjchem-2165	316	15	the	the	DET
eurjchem-2165	316	16	electrostatic	electrostatic	ADJ
eurjchem-2165	316	17	,	,	PUNCT
eurjchem-2165	316	18	hydrophobic	hydrophobic	NOUN
eurjchem-2165	316	19	,	,	PUNCT
eurjchem-2165	316	20	and	and	CCONJ
eurjchem-2165	316	21	hydrogen	hydrogen	NOUN
eurjchem-2165	316	22	bonds	bond	NOUN
eurjchem-2165	316	23	,	,	PUNCT
eurjchem-2165	316	24	as	as	ADV
eurjchem-2165	316	25	well	well	ADV
eurjchem-2165	316	26	as	as	ADP
eurjchem-2165	316	27	the	the	DET
eurjchem-2165	316	28	binding	bind	VERB
eurjchem-2165	316	29	energy	energy	NOUN
eurjchem-2165	316	30	values	value	NOUN
eurjchem-2165	316	31	,	,	PUNCT
eurjchem-2165	316	32	suggest	suggest	VERB
eurjchem-2165	316	33	that	that	SCONJ
eurjchem-2165	316	34	the	the	DET
eurjchem-2165	316	35	ligand	ligand	NOUN
eurjchem-2165	316	36	bind	bind	VERB
eurjchem-2165	316	37	to	to	ADP
eurjchem-2165	316	38	the	the	DET
eurjchem-2165	316	39	egfr	egfr	ADJ
eurjchem-2165	316	40	protein	protein	NOUN
eurjchem-2165	316	41	and	and	CCONJ
eurjchem-2165	316	42	that	that	SCONJ
eurjchem-2165	316	43	the	the	DET
eurjchem-2165	316	44	4	4	NUM
eurjchem-2165	316	45	-	-	PUNCT
eurjchem-2165	316	46	aht	aht	NOUN
eurjchem-2165	316	47	molecule	molecule	NOUN
eurjchem-2165	316	48	has	have	VERB
eurjchem-2165	316	49	pharmacological	pharmacological	ADJ
eurjchem-2165	316	50	properties	property	NOUN
eurjchem-2165	316	51	.	.	PUNCT
eurjchem-2165	317	1	disclosure	disclosure	NOUN
eurjchem-2165	317	2	statement	statement	NOUN
eurjchem-2165	317	3	conflict	conflict	NOUN
eurjchem-2165	317	4	of	of	ADP
eurjchem-2165	317	5	interests	interest	NOUN
eurjchem-2165	317	6	:	:	PUNCT
eurjchem-2165	317	7	the	the	DET
eurjchem-2165	317	8	authors	author	NOUN
eurjchem-2165	317	9	declare	declare	VERB
eurjchem-2165	317	10	that	that	SCONJ
eurjchem-2165	317	11	they	they	PRON
eurjchem-2165	317	12	have	have	VERB
eurjchem-2165	317	13	no	no	DET
eurjchem-2165	317	14	conflict	conflict	NOUN
eurjchem-2165	317	15	of	of	ADP
eurjchem-2165	317	16	interest	interest	NOUN
eurjchem-2165	317	17	.	.	PUNCT
eurjchem-2165	318	1	ethical	ethical	ADJ
eurjchem-2165	318	2	approval	approval	NOUN
eurjchem-2165	318	3	:	:	PUNCT
eurjchem-2165	319	1	all	all	DET
eurjchem-2165	319	2	ethical	ethical	ADJ
eurjchem-2165	319	3	guidelines	guideline	NOUN
eurjchem-2165	319	4	have	have	AUX
eurjchem-2165	319	5	been	be	AUX
eurjchem-2165	319	6	adhered	adhere	VERB
eurjchem-2165	319	7	.	.	PUNCT
eurjchem-2165	320	1	sample	sample	NOUN
eurjchem-2165	320	2	availability	availability	NOUN
eurjchem-2165	320	3	:	:	PUNCT
eurjchem-2165	320	4	samples	sample	NOUN
eurjchem-2165	320	5	of	of	ADP
eurjchem-2165	320	6	the	the	DET
eurjchem-2165	320	7	compounds	compound	NOUN
eurjchem-2165	320	8	are	be	AUX
eurjchem-2165	320	9	available	available	ADJ
eurjchem-2165	320	10	from	from	ADP
eurjchem-2165	320	11	the	the	DET
eurjchem-2165	320	12	author	author	NOUN
eurjchem-2165	320	13	.	.	PUNCT
eurjchem-2165	321	1	availability	availability	NOUN
eurjchem-2165	321	2	of	of	ADP
eurjchem-2165	321	3	data	datum	NOUN
eurjchem-2165	321	4	and	and	CCONJ
eurjchem-2165	321	5	material	material	NOUN
eurjchem-2165	321	6	:	:	PUNCT
eurjchem-2165	321	7	available	available	ADJ
eurjchem-2165	321	8	on	on	ADP
eurjchem-2165	321	9	request	request	NOUN
eurjchem-2165	321	10	.	.	PUNCT
eurjchem-2165	322	1	code	code	NOUN
eurjchem-2165	322	2	availability	availability	NOUN
eurjchem-2165	322	3	:	:	PUNCT
eurjchem-2165	322	4	available	available	ADJ
eurjchem-2165	322	5	on	on	ADP
eurjchem-2165	322	6	request	request	NOUN
eurjchem-2165	322	7	.	.	PUNCT
eurjchem-2165	323	1	credit	credit	NOUN
eurjchem-2165	323	2	authorship	authorship	NOUN
eurjchem-2165	323	3	contribution	contribution	NOUN
eurjchem-2165	323	4	statement	statement	NOUN
eurjchem-2165	323	5	conceptualization	conceptualization	NOUN
eurjchem-2165	323	6	:	:	PUNCT
eurjchem-2165	323	7	sibel	sibel	PROPN
eurjchem-2165	323	8	celik	celik	VERB
eurjchem-2165	323	9	,	,	PUNCT
eurjchem-2165	323	10	senay	senay	NOUN
eurjchem-2165	323	11	yurdakul	yurdakul	NOUN
eurjchem-2165	323	12	;	;	PUNCT
eurjchem-2165	323	13	methodology	methodology	NOUN
eurjchem-2165	323	14	:	:	PUNCT
eurjchem-2165	323	15	sibel	sibel	PROPN
eurjchem-2165	323	16	celik	celik	VERB
eurjchem-2165	323	17	,	,	PUNCT
eurjchem-2165	323	18	senay	senay	NOUN
eurjchem-2165	323	19	yurdakul	yurdakul	NOUN
eurjchem-2165	323	20	;	;	PUNCT
eurjchem-2165	323	21	software	software	NOUN
eurjchem-2165	323	22	:	:	PUNCT
eurjchem-2165	323	23	sibel	sibel	PROPN
eurjchem-2165	323	24	celik	celik	PROPN
eurjchem-2165	323	25	;	;	PUNCT
eurjchem-2165	323	26	validation	validation	NOUN
eurjchem-2165	323	27	:	:	PUNCT
eurjchem-2165	323	28	sibel	sibel	PROPN
eurjchem-2165	323	29	celik	celik	VERB
eurjchem-2165	323	30	,	,	PUNCT
eurjchem-2165	323	31	senay	senay	NOUN
eurjchem-2165	323	32	yurdakul	yurdakul	NOUN
eurjchem-2165	323	33	;	;	PUNCT
eurjchem-2165	323	34	formal	formal	ADJ
eurjchem-2165	323	35	analysis	analysis	NOUN
eurjchem-2165	323	36	:	:	PUNCT
eurjchem-2165	323	37	sibel	sibel	PROPN
eurjchem-2165	323	38	celik	celik	PROPN
eurjchem-2165	323	39	;	;	PUNCT
eurjchem-2165	323	40	investigation	investigation	NOUN
eurjchem-2165	323	41	:	:	PUNCT
eurjchem-2165	323	42	sibel	sibel	PROPN
eurjchem-2165	323	43	celik	celik	PROPN
eurjchem-2165	323	44	;	;	PUNCT
eurjchem-2165	323	45	resources	resource	NOUN
eurjchem-2165	323	46	:	:	PUNCT
eurjchem-2165	323	47	senay	senay	NOUN
eurjchem-2165	323	48	yurdakul	yurdakul	NOUN
eurjchem-2165	323	49	;	;	PUNCT
eurjchem-2165	323	50	data	datum	NOUN
eurjchem-2165	323	51	curation	curation	NOUN
eurjchem-2165	323	52	:	:	PUNCT
eurjchem-2165	323	53	sibel	sibel	PROPN
eurjchem-2165	323	54	celik	celik	VERB
eurjchem-2165	323	55	,	,	PUNCT
eurjchem-2165	323	56	senay	senay	NOUN
eurjchem-2165	323	57	yurdakul	yurdakul	NOUN
eurjchem-2165	323	58	;	;	PUNCT
eurjchem-2165	323	59	writing	write	VERB
eurjchem-2165	323	60	original	original	ADJ
eurjchem-2165	323	61	draft	draft	NOUN
eurjchem-2165	323	62	:	:	PUNCT
eurjchem-2165	323	63	sibel	sibel	PROPN
eurjchem-2165	323	64	celik	celik	VERB
eurjchem-2165	323	65	,	,	PUNCT
eurjchem-2165	323	66	senay	senay	NOUN
eurjchem-2165	323	67	yurdakul	yurdakul	NOUN
eurjchem-2165	323	68	;	;	PUNCT
eurjchem-2165	323	69	writing	write	VERB
eurjchem-2165	323	70	review	review	NOUN
eurjchem-2165	323	71	and	and	CCONJ
eurjchem-2165	323	72	editing	editing	NOUN
eurjchem-2165	323	73	:	:	PUNCT
eurjchem-2165	323	74	sibel	sibel	PROPN
eurjchem-2165	323	75	celik	celik	PROPN
eurjchem-2165	323	76	;	;	PUNCT
eurjchem-2165	323	77	visualization	visualization	NOUN
eurjchem-2165	323	78	:	:	PUNCT
eurjchem-2165	323	79	sibel	sibel	PROPN
eurjchem-2165	323	80	celik	celik	PROPN
eurjchem-2165	323	81	.	.	PUNCT
eurjchem-2165	324	1	orcid	orcid	PROPN
eurjchem-2165	324	2	sibel	sibel	PROPN
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eurjchem-2165	324	5	senay	senay	PROPN
eurjchem-2165	324	6	yurdakul	yurdakul	PROPN
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eurjchem-2165	324	8	references	reference	NOUN
eurjchem-2165	324	9	[	[	X
eurjchem-2165	324	10	1	1	NUM
eurjchem-2165	324	11	]	]	PUNCT
eurjchem-2165	324	12	.	.	PUNCT
eurjchem-2165	325	1	haasnoot	haasnoot	NOUN
eurjchem-2165	325	2	,	,	PUNCT
eurjchem-2165	325	3	j.	j.	PROPN
eurjchem-2165	325	4	g.	g.	PROPN
eurjchem-2165	325	5	coord	coord	PROPN
eurjchem-2165	325	6	.	.	PUNCT
eurjchem-2165	326	1	chem	chem	PROPN
eurjchem-2165	326	2	.	.	PUNCT
eurjchem-2165	327	1	rev	rev	PROPN
eurjchem-2165	327	2	.	.	PROPN
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eurjchem-2165	327	4	,	,	PUNCT
eurjchem-2165	327	5	200–202	200–202	NUM
eurjchem-2165	327	6	,	,	PUNCT
eurjchem-2165	327	7	131–185	131–185	NUM
eurjchem-2165	327	8	.	.	PUNCT
eurjchem-2165	328	1	[	[	X
eurjchem-2165	328	2	2	2	NUM
eurjchem-2165	328	3	]	]	PUNCT
eurjchem-2165	328	4	.	.	PUNCT
eurjchem-2165	329	1	zhang	zhang	PROPN
eurjchem-2165	329	2	,	,	PUNCT
eurjchem-2165	329	3	j.-p	j.-p	PROPN
eurjchem-2165	329	4	.	.	PUNCT
eurjchem-2165	329	5	;	;	PUNCT
eurjchem-2165	329	6	zhang	zhang	PROPN
eurjchem-2165	329	7	,	,	PUNCT
eurjchem-2165	329	8	y.-b	y.-b	PROPN
eurjchem-2165	329	9	.	.	PROPN
eurjchem-2165	329	10	;	;	PUNCT
eurjchem-2165	329	11	lin	lin	PROPN
eurjchem-2165	329	12	,	,	PUNCT
eurjchem-2165	329	13	j.-b	j.-b	PROPN
eurjchem-2165	329	14	.	.	PUNCT
eurjchem-2165	329	15	;	;	PUNCT
eurjchem-2165	329	16	chen	chen	PROPN
eurjchem-2165	329	17	,	,	PUNCT
eurjchem-2165	329	18	x.-m	x.-m	PROPN
eurjchem-2165	329	19	.	.	PUNCT
eurjchem-2165	330	1	chem	chem	PROPN
eurjchem-2165	330	2	.	.	PUNCT
eurjchem-2165	331	1	rev	rev	PROPN
eurjchem-2165	331	2	.	.	PROPN
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eurjchem-2165	331	4	,	,	PUNCT
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eurjchem-2165	331	6	(	(	PUNCT
eurjchem-2165	331	7	2	2	NUM
eurjchem-2165	331	8	)	)	PUNCT
eurjchem-2165	331	9	,	,	PUNCT
eurjchem-2165	331	10	1001–1033	1001–1033	NUM
eurjchem-2165	331	11	.	.	PUNCT
eurjchem-2165	332	1	[	[	X
eurjchem-2165	332	2	3	3	NUM
eurjchem-2165	332	3	]	]	PUNCT
eurjchem-2165	332	4	.	.	PUNCT
eurjchem-2165	333	1	naik	naik	PROPN
eurjchem-2165	333	2	,	,	PUNCT
eurjchem-2165	333	3	a.	a.	PROPN
eurjchem-2165	333	4	d.	d.	PROPN
eurjchem-2165	333	5	;	;	PUNCT
eurjchem-2165	333	6	dîrtu	dîrtu	NOUN
eurjchem-2165	333	7	,	,	PUNCT
eurjchem-2165	333	8	m.	m.	NOUN
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eurjchem-2165	333	10	;	;	PUNCT
eurjchem-2165	333	11	railliet	railliet	PROPN
eurjchem-2165	333	12	,	,	PUNCT
eurjchem-2165	333	13	a.	a.	NOUN
eurjchem-2165	333	14	p.	p.	NOUN
eurjchem-2165	333	15	;	;	PUNCT
eurjchem-2165	333	16	marchand	marchand	PROPN
eurjchem-2165	333	17	-	-	PUNCT
eurjchem-2165	333	18	brynaert	brynaert	PROPN
eurjchem-2165	333	19	,	,	PUNCT
eurjchem-2165	333	20	j.	j.	PROPN
eurjchem-2165	333	21	;	;	PUNCT
eurjchem-2165	333	22	garcia	garcia	PROPN
eurjchem-2165	333	23	,	,	PUNCT
eurjchem-2165	333	24	y.	y.	PROPN
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eurjchem-2165	333	26	(	(	PUNCT
eurjchem-2165	333	27	basel	basel	PROPN
eurjchem-2165	333	28	)	)	PUNCT
eurjchem-2165	333	29	2011	2011	NUM
eurjchem-2165	333	30	,	,	PUNCT
eurjchem-2165	333	31	3	3	NUM
eurjchem-2165	333	32	(	(	PUNCT
eurjchem-2165	333	33	4	4	NUM
eurjchem-2165	333	34	)	)	PUNCT
eurjchem-2165	333	35	,	,	PUNCT
eurjchem-2165	333	36	1750–1775	1750–1775	NUM
eurjchem-2165	333	37	.	.	PUNCT
eurjchem-2165	334	1	[	[	X
eurjchem-2165	334	2	4	4	NUM
eurjchem-2165	334	3	]	]	PUNCT
eurjchem-2165	334	4	.	.	PUNCT
eurjchem-2165	335	1	el	el	NOUN
eurjchem-2165	335	2	-	-	NOUN
eurjchem-2165	335	3	sherief	sherief	NOUN
eurjchem-2165	335	4	,	,	PUNCT
eurjchem-2165	335	5	h.	h.	PROPN
eurjchem-2165	335	6	a.	a.	PROPN
eurjchem-2165	335	7	;	;	PUNCT
eurjchem-2165	335	8	abuo	abuo	ADJ
eurjchem-2165	335	9	-	-	PUNCT
eurjchem-2165	335	10	rahma	rahma	PROPN
eurjchem-2165	335	11	,	,	PUNCT
eurjchem-2165	335	12	g.	g.	PROPN
eurjchem-2165	335	13	e.-d	e.-d	PROPN
eurjchem-2165	335	14	.	.	PUNCT
eurjchem-2165	336	1	a.	a.	NOUN
eurjchem-2165	336	2	;	;	PUNCT
eurjchem-2165	336	3	shoman	shoman	NOUN
eurjchem-2165	336	4	,	,	PUNCT
eurjchem-2165	336	5	m.	m.	PROPN
eurjchem-2165	336	6	e.	e.	PROPN
eurjchem-2165	336	7	;	;	PUNCT
eurjchem-2165	336	8	beshr	beshr	PROPN
eurjchem-2165	336	9	,	,	PUNCT
eurjchem-2165	336	10	e.	e.	PROPN
eurjchem-2165	336	11	a.	a.	PROPN
eurjchem-2165	336	12	;	;	PUNCT
eurjchem-2165	336	13	abdel	abdel	PROPN
eurjchem-2165	336	14	-	-	PUNCT
eurjchem-2165	336	15	baky	baky	PROPN
eurjchem-2165	336	16	,	,	PUNCT
eurjchem-2165	336	17	r.	r.	PROPN
eurjchem-2165	336	18	m.	m.	PROPN
eurjchem-2165	336	19	med	med	PROPN
eurjchem-2165	336	20	.	.	PROPN
eurjchem-2165	336	21	chem	chem	PROPN
eurjchem-2165	336	22	.	.	PUNCT
eurjchem-2165	337	1	res	re	NOUN
eurjchem-2165	337	2	.	.	PROPN
eurjchem-2165	337	3	2017	2017	NUM
eurjchem-2165	337	4	,	,	PUNCT
eurjchem-2165	337	5	26	26	NUM
eurjchem-2165	337	6	(	(	PUNCT
eurjchem-2165	337	7	12	12	NUM
eurjchem-2165	337	8	)	)	PUNCT
eurjchem-2165	337	9	,	,	PUNCT
eurjchem-2165	337	10	3077–3090	3077–3090	NUM
eurjchem-2165	337	11	.	.	PUNCT
eurjchem-2165	338	1	[	[	X
eurjchem-2165	338	2	5	5	NUM
eurjchem-2165	338	3	]	]	PUNCT
eurjchem-2165	338	4	.	.	PUNCT
eurjchem-2165	339	1	el	el	PROPN
eurjchem-2165	339	2	shehry	shehry	PROPN
eurjchem-2165	339	3	,	,	PUNCT
eurjchem-2165	339	4	m.	m.	NOUN
eurjchem-2165	339	5	f.	f.	PROPN
eurjchem-2165	339	6	;	;	PUNCT
eurjchem-2165	339	7	abu	abu	PROPN
eurjchem-2165	339	8	-	-	PUNCT
eurjchem-2165	339	9	hashem	hashem	PROPN
eurjchem-2165	339	10	,	,	PUNCT
eurjchem-2165	339	11	a.	a.	NOUN
eurjchem-2165	339	12	a.	a.	PROPN
eurjchem-2165	339	13	;	;	PUNCT
eurjchem-2165	339	14	el	el	PROPN
eurjchem-2165	339	15	-	-	PUNCT
eurjchem-2165	339	16	telbani	telbani	PROPN
eurjchem-2165	339	17	,	,	PUNCT
eurjchem-2165	339	18	e.	e.	PROPN
eurjchem-2165	339	19	m.	m.	PROPN
eurjchem-2165	339	20	eur	eur	PROPN
eurjchem-2165	339	21	.	.	PUNCT
eurjchem-2165	340	1	j.	j.	PROPN
eurjchem-2165	340	2	med	med	PROPN
eurjchem-2165	340	3	.	.	PROPN
eurjchem-2165	340	4	chem	chem	PROPN
eurjchem-2165	340	5	.	.	PUNCT
eurjchem-2165	341	1	2010	2010	NUM
eurjchem-2165	341	2	,	,	PUNCT
eurjchem-2165	341	3	45	45	NUM
eurjchem-2165	341	4	(	(	PUNCT
eurjchem-2165	341	5	5	5	NUM
eurjchem-2165	341	6	)	)	PUNCT
eurjchem-2165	341	7	,	,	PUNCT
eurjchem-2165	341	8	1906–1911	1906–1911	NUM
eurjchem-2165	341	9	.	.	PUNCT
eurjchem-2165	342	1	[	[	X
eurjchem-2165	342	2	6	6	NUM
eurjchem-2165	342	3	]	]	PUNCT
eurjchem-2165	342	4	.	.	PUNCT
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eurjchem-2165	343	2	,	,	PUNCT
eurjchem-2165	343	3	v.	v.	PROPN
eurjchem-2165	343	4	;	;	PUNCT
eurjchem-2165	343	5	keshavayya	keshavayya	PROPN
eurjchem-2165	343	6	,	,	PUNCT
eurjchem-2165	343	7	j.	j.	PROPN
eurjchem-2165	343	8	;	;	PUNCT
eurjchem-2165	343	9	vaidya	vaidya	PROPN
eurjchem-2165	343	10	,	,	PUNCT
eurjchem-2165	343	11	v.	v.	PROPN
eurjchem-2165	343	12	p.	p.	PROPN
eurjchem-2165	343	13	;	;	PUNCT
eurjchem-2165	343	14	giles	giles	PROPN
eurjchem-2165	343	15	,	,	PUNCT
eurjchem-2165	343	16	d.	d.	PROPN
eurjchem-2165	343	17	eur	eur	PROPN
eurjchem-2165	343	18	.	.	PUNCT
eurjchem-2165	344	1	j.	j.	PROPN
eurjchem-2165	344	2	med	med	PROPN
eurjchem-2165	344	3	.	.	PROPN
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eurjchem-2165	344	5	.	.	PUNCT
eurjchem-2165	345	1	2007	2007	NUM
eurjchem-2165	345	2	,	,	PUNCT
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eurjchem-2165	345	4	(	(	PUNCT
eurjchem-2165	345	5	6	6	NUM
eurjchem-2165	345	6	)	)	PUNCT
eurjchem-2165	345	7	,	,	PUNCT
eurjchem-2165	345	8	823–840	823–840	NUM
eurjchem-2165	345	9	.	.	PUNCT
eurjchem-2165	346	1	[	[	X
eurjchem-2165	346	2	7	7	NUM
eurjchem-2165	346	3	]	]	SYM
eurjchem-2165	346	4	.	.	PUNCT
eurjchem-2165	346	5	holla	holla	PROPN
eurjchem-2165	346	6	,	,	PUNCT
eurjchem-2165	346	7	b.	b.	PROPN
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eurjchem-2165	346	9	;	;	PUNCT
eurjchem-2165	346	10	poojary	poojary	NOUN
eurjchem-2165	346	11	,	,	PUNCT
eurjchem-2165	346	12	k.	k.	PROPN
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eurjchem-2165	346	14	;	;	PUNCT
eurjchem-2165	346	15	rao	rao	PROPN
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eurjchem-2165	346	17	b.	b.	PROPN
eurjchem-2165	346	18	s.	s.	PROPN
eurjchem-2165	346	19	;	;	PUNCT
eurjchem-2165	346	20	shivananda	shivananda	ADV
eurjchem-2165	346	21	,	,	PUNCT
eurjchem-2165	346	22	m.	m.	NOUN
eurjchem-2165	346	23	k.	k.	PROPN
eurjchem-2165	346	24	eur	eur	PROPN
eurjchem-2165	346	25	.	.	PUNCT
eurjchem-2165	347	1	j.	j.	PROPN
eurjchem-2165	347	2	med	med	PROPN
eurjchem-2165	347	3	.	.	PROPN
eurjchem-2165	347	4	chem	chem	PROPN
eurjchem-2165	347	5	.	.	PUNCT
eurjchem-2165	348	1	2002	2002	NUM
eurjchem-2165	348	2	,	,	PUNCT
eurjchem-2165	348	3	37	37	NUM
eurjchem-2165	348	4	(	(	PUNCT
eurjchem-2165	348	5	6	6	NUM
eurjchem-2165	348	6	)	)	PUNCT
eurjchem-2165	348	7	,	,	PUNCT
eurjchem-2165	348	8	511–517	511–517	NUM
eurjchem-2165	348	9	.	.	PUNCT
eurjchem-2165	349	1	[	[	X
eurjchem-2165	349	2	8	8	NUM
eurjchem-2165	349	3	]	]	PUNCT
eurjchem-2165	349	4	.	.	PUNCT
eurjchem-2165	350	1	padmavathi	padmavathi	PROPN
eurjchem-2165	350	2	,	,	PUNCT
eurjchem-2165	350	3	v.	v.	ADV
eurjchem-2165	350	4	;	;	PUNCT
eurjchem-2165	350	5	sudhakar	sudhakar	PROPN
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eurjchem-2165	350	7	,	,	PUNCT
eurjchem-2165	350	8	g.	g.	PROPN
eurjchem-2165	350	9	;	;	PUNCT
eurjchem-2165	350	10	padmaja	padmaja	PROPN
eurjchem-2165	350	11	,	,	PUNCT
eurjchem-2165	350	12	a.	a.	NOUN
eurjchem-2165	350	13	;	;	PUNCT
eurjchem-2165	350	14	kondaiah	kondaiah	PROPN
eurjchem-2165	350	15	,	,	PUNCT
eurjchem-2165	350	16	p.	p.	PROPN
eurjchem-2165	350	17	;	;	PUNCT
eurjchem-2165	350	18	alishazia	alishazia	PROPN
eurjchem-2165	350	19	.	.	PUNCT
eurjchem-2165	351	1	eur	eur	PROPN
eurjchem-2165	351	2	.	.	PUNCT
eurjchem-2165	352	1	j.	j.	PROPN
eurjchem-2165	352	2	med	med	PROPN
eurjchem-2165	352	3	.	.	PROPN
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eurjchem-2165	352	5	.	.	PUNCT
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eurjchem-2165	353	2	,	,	PUNCT
eurjchem-2165	353	3	44	44	NUM
eurjchem-2165	353	4	(	(	PUNCT
eurjchem-2165	353	5	5	5	NUM
eurjchem-2165	353	6	)	)	PUNCT
eurjchem-2165	353	7	,	,	PUNCT
eurjchem-2165	353	8	2106–2112	2106–2112	NUM
eurjchem-2165	353	9	.	.	PUNCT
eurjchem-2165	354	1	[	[	X
eurjchem-2165	354	2	9	9	NUM
eurjchem-2165	354	3	]	]	PUNCT
eurjchem-2165	354	4	.	.	PUNCT
eurjchem-2165	355	1	liu	liu	PROPN
eurjchem-2165	355	2	,	,	PUNCT
eurjchem-2165	355	3	x.-h	x.-h	PROPN
eurjchem-2165	355	4	.	.	PUNCT
eurjchem-2165	355	5	;	;	PUNCT
eurjchem-2165	355	6	pan	pan	PROPN
eurjchem-2165	355	7	,	,	PUNCT
eurjchem-2165	355	8	l.	l.	PROPN
eurjchem-2165	355	9	;	;	PUNCT
eurjchem-2165	355	10	tan	tan	PROPN
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eurjchem-2165	355	12	c.-x	c.-x	ADJ
eurjchem-2165	355	13	.	.	PUNCT
eurjchem-2165	355	14	;	;	PUNCT
eurjchem-2165	355	15	weng	weng	PROPN
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eurjchem-2165	355	17	j.-q	j.-q	PROPN
eurjchem-2165	355	18	.	.	PUNCT
eurjchem-2165	355	19	;	;	PUNCT
eurjchem-2165	355	20	wang	wang	PROPN
eurjchem-2165	355	21	,	,	PUNCT
eurjchem-2165	355	22	b.-l	b.-l	PROPN
eurjchem-2165	355	23	.	.	PUNCT
eurjchem-2165	355	24	;	;	PUNCT
eurjchem-2165	355	25	li	li	PROPN
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eurjchem-2165	355	27	z.-m	z.-m	PROPN
eurjchem-2165	355	28	.	.	PUNCT
eurjchem-2165	356	1	pestic	pestic	PROPN
eurjchem-2165	356	2	.	.	PUNCT
eurjchem-2165	357	1	biochem	biochem	PROPN
eurjchem-2165	357	2	.	.	PUNCT
eurjchem-2165	358	1	physiol	physiol	PROPN
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eurjchem-2165	359	2	,	,	PUNCT
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eurjchem-2165	359	7	,	,	PUNCT
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eurjchem-2165	359	9	.	.	PUNCT
eurjchem-2165	360	1	[	[	X
eurjchem-2165	360	2	10	10	NUM
eurjchem-2165	360	3	]	]	PUNCT
eurjchem-2165	360	4	.	.	PUNCT
eurjchem-2165	361	1	ohno	ohno	PROPN
eurjchem-2165	361	2	,	,	PUNCT
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eurjchem-2165	361	8	;	;	PUNCT
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eurjchem-2165	361	12	;	;	PUNCT
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eurjchem-2165	361	24	;	;	PUNCT
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eurjchem-2165	361	28	;	;	PUNCT
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eurjchem-2165	362	2	.	.	PUNCT
eurjchem-2165	363	1	chem	chem	PROPN
eurjchem-2165	363	2	.	.	PUNCT
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eurjchem-2165	364	2	,	,	PUNCT
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eurjchem-2165	365	4	.	.	PUNCT
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eurjchem-2165	366	2	,	,	PUNCT
eurjchem-2165	366	3	x.	x.	PROPN
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eurjchem-2165	366	5	;	;	PUNCT
eurjchem-2165	366	6	weng	weng	PROPN
eurjchem-2165	366	7	,	,	PUNCT
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eurjchem-2165	366	15	;	;	PUNCT
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eurjchem-2165	366	17	,	,	PUNCT
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eurjchem-2165	366	24	;	;	PUNCT
eurjchem-2165	366	25	li	li	PROPN
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eurjchem-2165	366	30	asian	asian	PROPN
eurjchem-2165	366	31	j.	j.	PROPN
eurjchem-2165	366	32	chem	chem	PROPN
eurjchem-2165	366	33	.	.	PUNCT
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eurjchem-2165	367	2	,	,	PUNCT
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eurjchem-2165	367	6	.	.	PUNCT
eurjchem-2165	368	1	[	[	X
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eurjchem-2165	368	3	]	]	PUNCT
eurjchem-2165	368	4	.	.	PUNCT
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eurjchem-2165	369	2	,	,	PUNCT
eurjchem-2165	369	3	y.	y.	PROPN
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eurjchem-2165	369	5	;	;	PUNCT
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eurjchem-2165	369	7	,	,	PUNCT
eurjchem-2165	369	8	y.	y.	PROPN
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eurjchem-2165	369	10	;	;	PUNCT
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eurjchem-2165	369	12	,	,	PUNCT
eurjchem-2165	369	13	x.	x.	PROPN
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eurjchem-2165	369	15	asian	asian	PROPN
eurjchem-2165	369	16	j.	j.	PROPN
eurjchem-2165	369	17	chem	chem	PROPN
eurjchem-2165	369	18	.	.	PUNCT
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eurjchem-2165	370	2	,	,	PUNCT
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eurjchem-2165	370	4	,	,	PUNCT
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eurjchem-2165	370	6	.	.	PUNCT
eurjchem-2165	371	1	[	[	X
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eurjchem-2165	371	3	]	]	PUNCT
eurjchem-2165	371	4	.	.	PUNCT
eurjchem-2165	371	5	bräunlich	bräunlich	PROPN
eurjchem-2165	371	6	,	,	PUNCT
eurjchem-2165	371	7	i.	i.	PROPN
eurjchem-2165	371	8	;	;	PUNCT
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eurjchem-2165	371	14	,	,	PUNCT
eurjchem-2165	371	15	j.	j.	PROPN
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eurjchem-2165	371	17	wörle	wörle	PROPN
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eurjchem-2165	371	20	;	;	PUNCT
eurjchem-2165	371	21	caseri	caseri	PROPN
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eurjchem-2165	371	26	.	.	PUNCT
eurjchem-2165	372	1	allg	allg	PROPN
eurjchem-2165	372	2	.	.	PUNCT
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eurjchem-2165	373	2	.	.	PUNCT
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eurjchem-2165	374	2	,	,	PUNCT
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eurjchem-2165	374	7	,	,	PUNCT
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eurjchem-2165	374	9	.	.	PUNCT
eurjchem-2165	375	1	[	[	X
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eurjchem-2165	375	3	]	]	PUNCT
eurjchem-2165	375	4	.	.	PUNCT
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eurjchem-2165	376	2	,	,	PUNCT
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eurjchem-2165	376	9	;	;	PUNCT
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eurjchem-2165	376	13	;	;	PUNCT
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eurjchem-2165	376	19	,	,	PUNCT
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eurjchem-2165	376	21	;	;	PUNCT
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eurjchem-2165	376	30	;	;	PUNCT
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eurjchem-2165	377	1	j.	j.	PROPN
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eurjchem-2165	378	2	.	.	PROPN
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eurjchem-2165	378	9	,	,	PUNCT
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eurjchem-2165	379	4	.	.	PUNCT
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eurjchem-2165	380	8	;	;	PUNCT
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eurjchem-2165	380	12	;	;	PUNCT
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eurjchem-2165	382	2	,	,	PUNCT
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eurjchem-2165	382	7	,	,	PUNCT
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eurjchem-2165	382	9	.	.	PUNCT
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eurjchem-2165	383	4	.	.	PUNCT
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eurjchem-2165	383	9	;	;	PUNCT
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eurjchem-2165	383	139	m.	m.	NOUN
eurjchem-2165	383	140	;	;	PUNCT
eurjchem-2165	383	141	li	li	PROPN
eurjchem-2165	383	142	,	,	PUNCT
eurjchem-2165	383	143	x.	x.	PROPN
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eurjchem-2165	383	147	j.	j.	PROPN
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eurjchem-2165	383	150	hratchian	hratchian	PROPN
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eurjchem-2165	383	152	h.	h.	PROPN
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eurjchem-2165	383	157	j.	j.	PROPN
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eurjchem-2165	383	162	c.	c.	PROPN
eurjchem-2165	383	163	;	;	PUNCT
eurjchem-2165	383	164	jaramillo	jaramillo	PROPN
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eurjchem-2165	383	166	j.	j.	PROPN
eurjchem-2165	383	167	;	;	PUNCT
eurjchem-2165	383	168	gomperts	gomperts	PROPN
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eurjchem-2165	383	172	stratmann	stratmann	PROPN
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eurjchem-2165	383	179	o.	o.	PROPN
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eurjchem-2165	383	183	a.	a.	PROPN
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eurjchem-2165	383	188	r.	r.	PROPN
eurjchem-2165	383	189	;	;	PUNCT
eurjchem-2165	383	190	pomelli	pomelli	PROPN
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eurjchem-2165	383	192	c.	c.	NOUN
eurjchem-2165	383	193	;	;	PUNCT
eurjchem-2165	383	194	ochterski	ochterski	PROPN
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eurjchem-2165	383	196	j.	j.	PROPN
eurjchem-2165	383	197	w.	w.	PROPN
eurjchem-2165	383	198	;	;	PUNCT
eurjchem-2165	383	199	ayala	ayala	PROPN
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eurjchem-2165	383	201	p.	p.	PROPN
eurjchem-2165	383	202	y.	y.	PROPN
eurjchem-2165	383	203	;	;	PUNCT
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eurjchem-2165	383	205	,	,	PUNCT
eurjchem-2165	383	206	k.	k.	PROPN
eurjchem-2165	383	207	;	;	PUNCT
eurjchem-2165	383	208	voth	voth	PROPN
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eurjchem-2165	383	210	g.	g.	PROPN
eurjchem-2165	383	211	a.	a.	PROPN
eurjchem-2165	383	212	;	;	PUNCT
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eurjchem-2165	383	215	p.	p.	PROPN
eurjchem-2165	383	216	;	;	PUNCT
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eurjchem-2165	383	219	j.	j.	PROPN
eurjchem-2165	383	220	j.	j.	PROPN
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eurjchem-2165	383	224	v.	v.	PROPN
eurjchem-2165	383	225	g.	g.	PROPN
eurjchem-2165	383	226	;	;	PUNCT
eurjchem-2165	383	227	dapprich	dapprich	PROPN
eurjchem-2165	383	228	,	,	PUNCT
eurjchem-2165	383	229	s.	s.	PROPN
eurjchem-2165	383	230	;	;	PUNCT
eurjchem-2165	383	231	daniels	daniels	PROPN
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eurjchem-2165	383	233	a.	a.	PROPN
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eurjchem-2165	383	241	farkas	farkas	PROPN
eurjchem-2165	383	242	,	,	PUNCT
eurjchem-2165	383	243	o.	o.	PROPN
eurjchem-2165	383	244	;	;	PUNCT
eurjchem-2165	383	245	malick	malick	PROPN
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eurjchem-2165	383	247	d.	d.	PROPN
eurjchem-2165	383	248	k.	k.	PROPN
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eurjchem-2165	383	250	rabuck	rabuck	VERB
eurjchem-2165	383	251	,	,	PUNCT
eurjchem-2165	383	252	a.	a.	PROPN
eurjchem-2165	383	253	d.	d.	PROPN
eurjchem-2165	383	254	;	;	PUNCT
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eurjchem-2165	383	256	,	,	PUNCT
eurjchem-2165	383	257	k	k	PROPN
eurjchem-2165	383	258	;	;	PUNCT
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eurjchem-2165	383	261	j.	j.	PROPN
eurjchem-2165	383	262	b.	b.	PROPN
eurjchem-2165	383	263	;	;	PUNCT
eurjchem-2165	383	264	ortiz	ortiz	PROPN
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eurjchem-2165	383	266	j.	j.	PROPN
eurjchem-2165	383	267	v.	v.	PROPN
eurjchem-2165	383	268	;	;	PUNCT
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eurjchem-2165	383	271	q.	q.	PROPN
eurjchem-2165	383	272	;	;	PUNCT
eurjchem-2165	383	273	baboul	baboul	ADJ
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eurjchem-2165	383	275	a.	a.	NOUN
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eurjchem-2165	383	277	;	;	PUNCT
eurjchem-2165	383	278	clifford	clifford	PROPN
eurjchem-2165	383	279	,	,	PUNCT
eurjchem-2165	383	280	s.	s.	PROPN
eurjchem-2165	383	281	;	;	PUNCT
eurjchem-2165	383	282	cioslowski	cioslowski	PROPN
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eurjchem-2165	383	284	j.	j.	PROPN
eurjchem-2165	383	285	;	;	PUNCT
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eurjchem-2165	383	287	,	,	PUNCT
eurjchem-2165	383	288	b.	b.	PROPN
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eurjchem-2165	384	2	,	,	PUNCT
eurjchem-2165	384	3	g.	g.	PROPN
eurjchem-2165	384	4	;	;	PUNCT
eurjchem-2165	384	5	liashenko	liashenko	PROPN
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eurjchem-2165	384	9	piskorz	piskorz	PROPN
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eurjchem-2165	384	14	,	,	PUNCT
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eurjchem-2165	384	16	;	;	PUNCT
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eurjchem-2165	384	30	;	;	PUNCT
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eurjchem-2165	384	40	c.	c.	PROPN
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eurjchem-2165	384	42	;	;	PUNCT
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eurjchem-2165	384	50	;	;	PUNCT
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eurjchem-2165	399	1	molinspiration	molinspiration	NOUN
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eurjchem-2165	399	3	free	free	ADJ
eurjchem-2165	399	4	web	web	NOUN
eurjchem-2165	399	5	services	service	NOUN
eurjchem-2165	399	6	,	,	PUNCT
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eurjchem-2165	399	10	grob	grob	PROPN
eurjchem-2165	399	11	,	,	PUNCT
eurjchem-2165	399	12	slovakia	slovakia	PROPN
eurjchem-2165	399	13	(	(	PUNCT
eurjchem-2165	399	14	accessed	access	VERB
eurjchem-2165	399	15	sep	sep	PROPN
eurjchem-2165	399	16	10	10	NUM
eurjchem-2165	399	17	,	,	PUNCT
eurjchem-2165	399	18	2021	2021	NUM
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eurjchem-2165	399	20	.	.	PUNCT
eurjchem-2165	400	1	[	[	X
eurjchem-2165	400	2	23	23	NUM
eurjchem-2165	400	3	]	]	PUNCT
eurjchem-2165	400	4	.	.	PUNCT
eurjchem-2165	401	1	lipinski	lipinski	PROPN
eurjchem-2165	401	2	,	,	PUNCT
eurjchem-2165	401	3	c.	c.	PROPN
eurjchem-2165	401	4	a.	a.	PROPN
eurjchem-2165	401	5	;	;	PUNCT
eurjchem-2165	401	6	lombardo	lombardo	PROPN
eurjchem-2165	401	7	,	,	PUNCT
eurjchem-2165	401	8	f.	f.	PROPN
eurjchem-2165	401	9	;	;	PUNCT
eurjchem-2165	401	10	dominy	dominy	PROPN
eurjchem-2165	401	11	,	,	PUNCT
eurjchem-2165	401	12	b.	b.	PROPN
eurjchem-2165	401	13	w.	w.	PROPN
eurjchem-2165	401	14	;	;	PUNCT
eurjchem-2165	401	15	feeney	feeney	PROPN
eurjchem-2165	401	16	,	,	PUNCT
eurjchem-2165	401	17	p.	p.	PROPN
eurjchem-2165	401	18	j.	j.	PROPN
eurjchem-2165	401	19	adv	adv	PROPN
eurjchem-2165	401	20	.	.	PUNCT
eurjchem-2165	401	21	drug	drug	PROPN
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eurjchem-2165	401	23	.	.	PUNCT
eurjchem-2165	402	1	rev	rev	PROPN
eurjchem-2165	402	2	.	.	PROPN
eurjchem-2165	402	3	2012	2012	NUM
eurjchem-2165	402	4	,	,	PUNCT
eurjchem-2165	402	5	64	64	NUM
eurjchem-2165	402	6	(	(	PUNCT
eurjchem-2165	402	7	suppl	suppl	PROPN
eurjchem-2165	402	8	.	.	PUNCT
eurjchem-2165	402	9	)	)	PUNCT
eurjchem-2165	402	10	,	,	PUNCT
eurjchem-2165	403	1	4–17	4–17	PROPN
eurjchem-2165	403	2	.	.	PUNCT
eurjchem-2165	404	1	[	[	X
eurjchem-2165	404	2	24	24	NUM
eurjchem-2165	404	3	]	]	PUNCT
eurjchem-2165	404	4	.	.	PUNCT
eurjchem-2165	405	1	bioinformatics	bioinformatic	NOUN
eurjchem-2165	405	2	and	and	CCONJ
eurjchem-2165	405	3	molecular	molecular	ADJ
eurjchem-2165	405	4	design	design	NOUN
eurjchem-2165	405	5	research	research	NOUN
eurjchem-2165	405	6	center	center	NOUN
eurjchem-2165	405	7	,	,	PUNCT
eurjchem-2165	405	8	seul	seul	PROPN
eurjchem-2165	405	9	,	,	PUNCT
eurjchem-2165	405	10	south	south	PROPN
eurjchem-2165	405	11	corea	corea	PROPN
eurjchem-2165	405	12	,	,	PUNCT
eurjchem-2165	405	13	preadmet	preadmet	NOUN
eurjchem-2165	405	14	program	program	NOUN
eurjchem-2165	405	15	,	,	PUNCT
eurjchem-2165	405	16	2004	2004	NUM
eurjchem-2165	405	17	.	.	PUNCT
eurjchem-2165	405	18	available	available	ADJ
eurjchem-2165	405	19	from	from	ADP
eurjchem-2165	405	20	:	:	PUNCT
eurjchem-2165	405	21	url	url	PROPN
eurjchem-2165	405	22	:	:	PUNCT
eurjchem-2165	405	23	http://preadmet.bmdrc.org	http://preadmet.bmdrc.org	X
eurjchem-2165	405	24	(	(	PUNCT
eurjchem-2165	405	25	accessed	access	VERB
eurjchem-2165	405	26	sep	sep	PROPN
eurjchem-2165	405	27	10	10	NUM
eurjchem-2165	405	28	,	,	PUNCT
eurjchem-2165	405	29	2021	2021	NUM
eurjchem-2165	405	30	)	)	PUNCT
eurjchem-2165	405	31	.	.	PUNCT
eurjchem-2165	406	1	[	[	X
eurjchem-2165	406	2	25	25	NUM
eurjchem-2165	406	3	]	]	PUNCT
eurjchem-2165	406	4	.	.	PUNCT
eurjchem-2165	407	1	morris	morris	PROPN
eurjchem-2165	407	2	,	,	PUNCT
eurjchem-2165	407	3	g.	g.	PROPN
eurjchem-2165	407	4	m.	m.	PROPN
eurjchem-2165	407	5	;	;	PUNCT
eurjchem-2165	407	6	goodsell	goodsell	PROPN
eurjchem-2165	407	7	,	,	PUNCT
eurjchem-2165	407	8	d.	d.	PROPN
eurjchem-2165	407	9	s.	s.	PROPN
eurjchem-2165	407	10	;	;	PUNCT
eurjchem-2165	407	11	halliday	halliday	PROPN
eurjchem-2165	407	12	,	,	PUNCT
eurjchem-2165	407	13	r.	r.	PROPN
eurjchem-2165	407	14	s.	s.	PROPN
eurjchem-2165	407	15	;	;	PUNCT
eurjchem-2165	407	16	huey	huey	PROPN
eurjchem-2165	407	17	,	,	PUNCT
eurjchem-2165	407	18	r.	r.	PROPN
eurjchem-2165	407	19	;	;	PUNCT
eurjchem-2165	407	20	hart	hart	PROPN
eurjchem-2165	407	21	,	,	PUNCT
eurjchem-2165	407	22	w.	w.	PROPN
eurjchem-2165	407	23	e.	e.	PROPN
eurjchem-2165	407	24	;	;	PUNCT
eurjchem-2165	407	25	belew	belew	PROPN
eurjchem-2165	407	26	,	,	PUNCT
eurjchem-2165	407	27	r.	r.	PROPN
eurjchem-2165	407	28	k.	k.	PROPN
eurjchem-2165	407	29	;	;	PUNCT
eurjchem-2165	407	30	olson	olson	PROPN
eurjchem-2165	407	31	,	,	PUNCT
eurjchem-2165	407	32	a.	a.	PROPN
eurjchem-2165	407	33	j.	j.	PROPN
eurjchem-2165	407	34	j.	j.	PROPN
eurjchem-2165	407	35	comput	comput	PROPN
eurjchem-2165	407	36	.	.	PUNCT
eurjchem-2165	408	1	chem	chem	PROPN
eurjchem-2165	408	2	.	.	PUNCT
eurjchem-2165	409	1	1998	1998	NUM
eurjchem-2165	409	2	,	,	PUNCT
eurjchem-2165	409	3	19	19	NUM
eurjchem-2165	409	4	(	(	PUNCT
eurjchem-2165	409	5	14	14	NUM
eurjchem-2165	409	6	)	)	PUNCT
eurjchem-2165	409	7	,	,	PUNCT
eurjchem-2165	409	8	1639–1662	1639–1662	NUM
eurjchem-2165	409	9	.	.	PUNCT
eurjchem-2165	410	1	[	[	X
eurjchem-2165	410	2	26	26	NUM
eurjchem-2165	410	3	]	]	PUNCT
eurjchem-2165	410	4	.	.	PUNCT
eurjchem-2165	411	1	biovia	biovia	PROPN
eurjchem-2165	411	2	,	,	PUNCT
eurjchem-2165	411	3	dassault	dassault	NOUN
eurjchem-2165	411	4	systèmes	système	NOUN
eurjchem-2165	411	5	,	,	PUNCT
eurjchem-2165	411	6	discovery	discovery	NOUN
eurjchem-2165	411	7	studio	studio	NOUN
eurjchem-2165	411	8	visualizer	visualizer	NOUN
eurjchem-2165	411	9	,	,	PUNCT
eurjchem-2165	411	10	v17.2.0.16349	v17.2.0.16349	PROPN
eurjchem-2165	411	11	,	,	PUNCT
eurjchem-2165	411	12	san	san	PROPN
eurjchem-2165	411	13	diego	diego	PROPN
eurjchem-2165	411	14	:	:	PUNCT
eurjchem-2165	411	15	dassault	dassault	NOUN
eurjchem-2165	411	16	systèmes	système	NOUN
eurjchem-2165	411	17	,	,	PUNCT
eurjchem-2165	411	18	2016	2016	NUM
eurjchem-2165	411	19	.	.	PUNCT
eurjchem-2165	412	1	[	[	X
eurjchem-2165	412	2	27	27	NUM
eurjchem-2165	412	3	]	]	PUNCT
eurjchem-2165	412	4	.	.	PUNCT
eurjchem-2165	413	1	de	de	X
eurjchem-2165	413	2	lano	lano	PROPN
eurjchem-2165	413	3	,	,	PUNCT
eurjchem-2165	413	4	w.	w.	PROPN
eurjchem-2165	413	5	l.	l.	PROPN
eurjchem-2165	413	6	;	;	PUNCT
eurjchem-2165	413	7	carlos	carlos	PROPN
eurjchem-2165	413	8	,	,	PUNCT
eurjchem-2165	413	9	d.	d.	PROPN
eurjchem-2165	413	10	l.	l.	PROPN
eurjchem-2165	413	11	s.	s.	PROPN
eurjchem-2165	413	12	;	;	PUNCT
eurjchem-2165	413	13	california	california	PROPN
eurjchem-2165	413	14	,	,	PUNCT
eurjchem-2165	413	15	u.	u.	PROPN
eurjchem-2165	413	16	s.	s.	PROPN
eurjchem-2165	413	17	a.	a.	PROPN
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eurjchem-2165	413	19	:	:	PUNCT
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eurjchem-2165	413	24	tool	tool	PROPN
eurjchem-2165	413	25	http://legacy.ccp4.ac.uk/newsletters/newsletter40/11_pymol.pdf	http://legacy.ccp4.ac.uk/newsletters/newsletter40/11_pymol.pdf	PROPN
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eurjchem-2165	413	27	accessed	access	VERB
eurjchem-2165	413	28	sep	sep	PROPN
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eurjchem-2165	413	30	,	,	PUNCT
eurjchem-2165	413	31	2021	2021	NUM
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eurjchem-2165	413	33	.	.	PUNCT
eurjchem-2165	414	1	[	[	X
eurjchem-2165	414	2	28	28	NUM
eurjchem-2165	414	3	]	]	PUNCT
eurjchem-2165	414	4	.	.	PUNCT
eurjchem-2165	415	1	said	say	VERB
eurjchem-2165	415	2	,	,	PUNCT
eurjchem-2165	415	3	m.	m.	NOUN
eurjchem-2165	415	4	;	;	PUNCT
eurjchem-2165	415	5	boughzala	boughzala	PROPN
eurjchem-2165	415	6	,	,	PUNCT
eurjchem-2165	415	7	h.	h.	PROPN
eurjchem-2165	415	8	acta	acta	PROPN
eurjchem-2165	415	9	crystallogr	crystallogr	PROPN
eurjchem-2165	415	10	.	.	PUNCT
eurjchem-2165	416	1	e	e	PROPN
eurjchem-2165	416	2	crystallogr	crystallogr	PROPN
eurjchem-2165	416	3	.	.	PUNCT
eurjchem-2165	417	1	commun	commun	PROPN
eurjchem-2165	417	2	.	.	PROPN
eurjchem-2165	418	1	2018	2018	NUM
eurjchem-2165	418	2	,	,	PUNCT
eurjchem-2165	418	3	74	74	NUM
eurjchem-2165	418	4	(	(	PUNCT
eurjchem-2165	418	5	pt	pt	INTJ
eurjchem-2165	418	6	2	2	NUM
eurjchem-2165	418	7	)	)	PUNCT
eurjchem-2165	418	8	,	,	PUNCT
eurjchem-2165	418	9	147–150	147–150	NUM
eurjchem-2165	418	10	.	.	PUNCT
eurjchem-2165	419	1	[	[	X
eurjchem-2165	419	2	29	29	NUM
eurjchem-2165	419	3	]	]	PUNCT
eurjchem-2165	419	4	.	.	PUNCT
eurjchem-2165	420	1	singh	singh	PROPN
eurjchem-2165	420	2	,	,	PUNCT
eurjchem-2165	420	3	h.	h.	PROPN
eurjchem-2165	420	4	;	;	PUNCT
eurjchem-2165	420	5	singh	singh	PROPN
eurjchem-2165	420	6	,	,	PUNCT
eurjchem-2165	420	7	a.	a.	NOUN
eurjchem-2165	420	8	;	;	PUNCT
eurjchem-2165	420	9	khurana	khurana	PROPN
eurjchem-2165	420	10	,	,	PUNCT
eurjchem-2165	420	11	j.	j.	PROPN
eurjchem-2165	420	12	m.	m.	PROPN
eurjchem-2165	420	13	j.	j.	PROPN
eurjchem-2165	420	14	mol	mol	PROPN
eurjchem-2165	420	15	.	.	PROPN
eurjchem-2165	420	16	struct	struct	NOUN
eurjchem-2165	420	17	.	.	PUNCT
eurjchem-2165	420	18	2017	2017	NUM
eurjchem-2165	420	19	,	,	PUNCT
eurjchem-2165	420	20	1147	1147	NUM
eurjchem-2165	420	21	,	,	PUNCT
eurjchem-2165	420	22	725–734	725–734	NUM
eurjchem-2165	420	23	.	.	PUNCT
eurjchem-2165	421	1	[	[	X
eurjchem-2165	421	2	30	30	NUM
eurjchem-2165	421	3	]	]	PUNCT
eurjchem-2165	421	4	.	.	PUNCT
eurjchem-2165	422	1	joshi	joshi	PROPN
eurjchem-2165	422	2	,	,	PUNCT
eurjchem-2165	422	3	r.	r.	PROPN
eurjchem-2165	422	4	;	;	PUNCT
eurjchem-2165	422	5	pandey	pandey	PROPN
eurjchem-2165	422	6	,	,	PUNCT
eurjchem-2165	422	7	n.	n.	PROPN
eurjchem-2165	422	8	;	;	PUNCT
eurjchem-2165	422	9	yadav	yadav	PROPN
eurjchem-2165	422	10	,	,	PUNCT
eurjchem-2165	422	11	s.	s.	PROPN
eurjchem-2165	422	12	k.	k.	PROPN
eurjchem-2165	422	13	;	;	PUNCT
eurjchem-2165	422	14	tilak	tilak	PROPN
eurjchem-2165	422	15	,	,	PUNCT
eurjchem-2165	422	16	r.	r.	PROPN
eurjchem-2165	422	17	;	;	PUNCT
eurjchem-2165	422	18	mishra	mishra	PROPN
eurjchem-2165	422	19	,	,	PUNCT
eurjchem-2165	422	20	h.	h.	PROPN
eurjchem-2165	422	21	;	;	PUNCT
eurjchem-2165	422	22	pokharia	pokharia	PROPN
eurjchem-2165	422	23	,	,	PUNCT
eurjchem-2165	422	24	s.	s.	PROPN
eurjchem-2165	422	25	j.	j.	PROPN
eurjchem-2165	422	26	mol	mol	PROPN
eurjchem-2165	422	27	.	.	PROPN
eurjchem-2165	422	28	struct	struct	NOUN
eurjchem-2165	422	29	.	.	PUNCT
eurjchem-2165	422	30	2018	2018	NUM
eurjchem-2165	422	31	,	,	PUNCT
eurjchem-2165	422	32	1164	1164	NUM
eurjchem-2165	422	33	,	,	PUNCT
eurjchem-2165	422	34	386–403	386–403	NUM
eurjchem-2165	422	35	.	.	PUNCT
eurjchem-2165	423	1	[	[	X
eurjchem-2165	423	2	31	31	NUM
eurjchem-2165	423	3	]	]	PUNCT
eurjchem-2165	423	4	.	.	PUNCT
eurjchem-2165	424	1	drozd	drozd	PROPN
eurjchem-2165	424	2	,	,	PUNCT
eurjchem-2165	424	3	m.	m.	PROPN
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eurjchem-2165	424	5	mol	mol	PROPN
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eurjchem-2165	424	8	.	.	PUNCT
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eurjchem-2165	424	10	,	,	PUNCT
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eurjchem-2165	424	12	,	,	PUNCT
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eurjchem-2165	424	14	.	.	PUNCT
eurjchem-2165	425	1	[	[	X
eurjchem-2165	425	2	32	32	NUM
eurjchem-2165	425	3	]	]	PUNCT
eurjchem-2165	425	4	.	.	PUNCT
eurjchem-2165	426	1	bytheway	bytheway	PROPN
eurjchem-2165	426	2	,	,	PUNCT
eurjchem-2165	426	3	i.	i.	PROPN
eurjchem-2165	426	4	;	;	PUNCT
eurjchem-2165	426	5	wong	wong	PROPN
eurjchem-2165	426	6	,	,	PUNCT
eurjchem-2165	426	7	m.	m.	PROPN
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eurjchem-2165	426	10	.	.	PUNCT
eurjchem-2165	427	1	phys	phy	NOUN
eurjchem-2165	427	2	.	.	PUNCT
eurjchem-2165	428	1	lett	lett	PROPN
eurjchem-2165	428	2	.	.	PUNCT
eurjchem-2165	429	1	1998	1998	NUM
eurjchem-2165	429	2	,	,	PUNCT
eurjchem-2165	429	3	282	282	NUM
eurjchem-2165	429	4	(	(	PUNCT
eurjchem-2165	429	5	3–4	3–4	NUM
eurjchem-2165	429	6	)	)	PUNCT
eurjchem-2165	429	7	,	,	PUNCT
eurjchem-2165	429	8	219–226	219–226	NUM
eurjchem-2165	429	9	.	.	PUNCT
eurjchem-2165	430	1	[	[	X
eurjchem-2165	430	2	33	33	NUM
eurjchem-2165	430	3	]	]	PUNCT
eurjchem-2165	430	4	.	.	PUNCT
eurjchem-2165	431	1	koleva	koleva	PROPN
eurjchem-2165	431	2	,	,	PUNCT
eurjchem-2165	431	3	b.	b.	PROPN
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eurjchem-2165	431	5	;	;	PUNCT
eurjchem-2165	431	6	kolev	kolev	NOUN
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eurjchem-2165	431	8	t.	t.	PROPN
eurjchem-2165	431	9	;	;	PUNCT
eurjchem-2165	431	10	seidel	seidel	PROPN
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eurjchem-2165	431	12	r.	r.	PROPN
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eurjchem-2165	431	14	;	;	PUNCT
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eurjchem-2165	431	18	;	;	PUNCT
eurjchem-2165	431	19	mayer	mayer	PROPN
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eurjchem-2165	431	22	,	,	PUNCT
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eurjchem-2165	431	24	;	;	PUNCT
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eurjchem-2165	431	31	.	.	PUNCT
eurjchem-2165	432	1	chem	chem	PROPN
eurjchem-2165	432	2	.	.	PUNCT
eurjchem-2165	433	1	a	a	DET
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eurjchem-2165	433	3	,	,	PUNCT
eurjchem-2165	433	4	113	113	NUM
eurjchem-2165	433	5	(	(	PUNCT
eurjchem-2165	433	6	13	13	NUM
eurjchem-2165	433	7	)	)	PUNCT
eurjchem-2165	433	8	,	,	PUNCT
eurjchem-2165	433	9	3088–3095	3088–3095	NUM
eurjchem-2165	433	10	.	.	PUNCT
eurjchem-2165	434	1	[	[	X
eurjchem-2165	434	2	34	34	NUM
eurjchem-2165	434	3	]	]	PUNCT
eurjchem-2165	434	4	.	.	PUNCT
eurjchem-2165	435	1	kolev	kolev	NOUN
eurjchem-2165	435	2	,	,	PUNCT
eurjchem-2165	435	3	t.	t.	PROPN
eurjchem-2165	435	4	;	;	PUNCT
eurjchem-2165	435	5	koleva	koleva	PROPN
eurjchem-2165	435	6	,	,	PUNCT
eurjchem-2165	435	7	b.	b.	PROPN
eurjchem-2165	435	8	b.	b.	PROPN
eurjchem-2165	435	9	;	;	PUNCT
eurjchem-2165	435	10	seidel	seidel	PROPN
eurjchem-2165	435	11	,	,	PUNCT
eurjchem-2165	435	12	r.	r.	PROPN
eurjchem-2165	435	13	w.	w.	PROPN
eurjchem-2165	435	14	;	;	PUNCT
eurjchem-2165	435	15	spiteller	spiteller	ADJ
eurjchem-2165	435	16	,	,	PUNCT
eurjchem-2165	435	17	m.	m.	NOUN
eurjchem-2165	435	18	;	;	PUNCT
eurjchem-2165	435	19	sheldrick	sheldrick	NOUN
eurjchem-2165	435	20	,	,	PUNCT
eurjchem-2165	435	21	w.	w.	PROPN
eurjchem-2165	435	22	s.	s.	PROPN
eurjchem-2165	435	23	cryst	cryst	PROPN
eurjchem-2165	435	24	.	.	PUNCT
eurjchem-2165	436	1	growth	growth	PROPN
eurjchem-2165	436	2	des	des	PROPN
eurjchem-2165	436	3	.	.	PROPN
eurjchem-2165	436	4	2009	2009	NUM
eurjchem-2165	436	5	,	,	PUNCT
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eurjchem-2165	436	7	(	(	PUNCT
eurjchem-2165	436	8	8)	8)	NUM
eurjchem-2165	436	9	,	,	PUNCT
eurjchem-2165	436	10	3348–3352	3348–3352	NUM
eurjchem-2165	436	11	.	.	PUNCT
eurjchem-2165	437	1	[	[	X
eurjchem-2165	437	2	35	35	NUM
eurjchem-2165	437	3	]	]	PUNCT
eurjchem-2165	437	4	.	.	PUNCT
eurjchem-2165	437	5	ivanova	ivanova	PROPN
eurjchem-2165	437	6	,	,	PUNCT
eurjchem-2165	437	7	b.	b.	PROPN
eurjchem-2165	437	8	b.	b.	PROPN
eurjchem-2165	437	9	;	;	PUNCT
eurjchem-2165	437	10	mayer	mayer	PROPN
eurjchem-2165	437	11	-	-	PUNCT
eurjchem-2165	437	12	figge	figge	PROPN
eurjchem-2165	437	13	,	,	PUNCT
eurjchem-2165	437	14	h.	h.	PROPN
eurjchem-2165	437	15	j.	j.	PROPN
eurjchem-2165	437	16	coord	coord	PROPN
eurjchem-2165	437	17	.	.	PUNCT
eurjchem-2165	438	1	chem	chem	PROPN
eurjchem-2165	438	2	.	.	PUNCT
eurjchem-2165	439	1	2005	2005	NUM
eurjchem-2165	439	2	,	,	PUNCT
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eurjchem-2165	439	4	(	(	PUNCT
eurjchem-2165	439	5	8)	8)	NUM
eurjchem-2165	439	6	,	,	PUNCT
eurjchem-2165	439	7	653–659	653–659	NUM
eurjchem-2165	439	8	.	.	PUNCT
eurjchem-2165	440	1	[	[	X
eurjchem-2165	440	2	36	36	NUM
eurjchem-2165	440	3	]	]	PUNCT
eurjchem-2165	440	4	.	.	PUNCT
eurjchem-2165	440	5	koleva	koleva	PROPN
eurjchem-2165	440	6	,	,	PUNCT
eurjchem-2165	440	7	b.	b.	PROPN
eurjchem-2165	440	8	b.	b.	PROPN
eurjchem-2165	440	9	;	;	PUNCT
eurjchem-2165	440	10	trendafilova	trendafilova	PROPN
eurjchem-2165	440	11	,	,	PUNCT
eurjchem-2165	440	12	e.	e.	PROPN
eurjchem-2165	440	13	n.	n.	PROPN
eurjchem-2165	440	14	;	;	PUNCT
eurjchem-2165	440	15	arnaudov	arnaudov	PROPN
eurjchem-2165	440	16	,	,	PUNCT
eurjchem-2165	440	17	m.	m.	NOUN
eurjchem-2165	440	18	g.	g.	PROPN
eurjchem-2165	440	19	;	;	PUNCT
eurjchem-2165	440	20	sheldrick	sheldrick	VERB
eurjchem-2165	440	21	,	,	PUNCT
eurjchem-2165	440	22	w.	w.	PROPN
eurjchem-2165	440	23	s.	s.	PROPN
eurjchem-2165	440	24	;	;	PUNCT
eurjchem-2165	440	25	mayer	mayer	PROPN
eurjchem-2165	440	26	-	-	PUNCT
eurjchem-2165	440	27	figge	figge	PROPN
eurjchem-2165	440	28	,	,	PUNCT
eurjchem-2165	440	29	h.	h.	PROPN
eurjchem-2165	440	30	transit	transit	PROPN
eurjchem-2165	440	31	.	.	PUNCT
eurjchem-2165	441	1	met	meet	VERB
eurjchem-2165	441	2	.	.	PUNCT
eurjchem-2165	442	1	chem	chem	NOUN
eurjchem-2165	442	2	.	.	PUNCT
eurjchem-2165	443	1	2006	2006	NUM
eurjchem-2165	443	2	,	,	PUNCT
eurjchem-2165	443	3	31	31	NUM
eurjchem-2165	443	4	(	(	PUNCT
eurjchem-2165	443	5	7	7	NUM
eurjchem-2165	443	6	)	)	PUNCT
eurjchem-2165	443	7	,	,	PUNCT
eurjchem-2165	443	8	866–873	866–873	NUM
eurjchem-2165	443	9	.	.	PUNCT
eurjchem-2165	444	1	[	[	X
eurjchem-2165	444	2	37	37	NUM
eurjchem-2165	444	3	]	]	X
eurjchem-2165	444	4	.	.	PUNCT
eurjchem-2165	445	1	tankov	tankov	PROPN
eurjchem-2165	445	2	,	,	PUNCT
eurjchem-2165	445	3	i.	i.	NOUN
eurjchem-2165	445	4	;	;	PUNCT
eurjchem-2165	445	5	yankova	yankova	PROPN
eurjchem-2165	445	6	,	,	PUNCT
eurjchem-2165	445	7	r.	r.	PROPN
eurjchem-2165	445	8	j.	j.	PROPN
eurjchem-2165	445	9	mol	mol	PROPN
eurjchem-2165	445	10	.	.	PROPN
eurjchem-2165	445	11	struct	struct	NOUN
eurjchem-2165	445	12	.	.	PUNCT
eurjchem-2165	445	13	2019	2019	NUM
eurjchem-2165	445	14	,	,	PUNCT
eurjchem-2165	445	15	1179	1179	NUM
eurjchem-2165	445	16	,	,	PUNCT
eurjchem-2165	445	17	581–592	581–592	NUM
eurjchem-2165	445	18	.	.	PUNCT
eurjchem-2165	446	1	[	[	X
eurjchem-2165	446	2	38	38	NUM
eurjchem-2165	446	3	]	]	PUNCT
eurjchem-2165	446	4	.	.	PUNCT
eurjchem-2165	447	1	tamer	tame	ADJ
eurjchem-2165	447	2	,	,	PUNCT
eurjchem-2165	447	3	ö.	ö.	PROPN
eurjchem-2165	447	4	;	;	PUNCT
eurjchem-2165	447	5	bhatti	bhatti	PROPN
eurjchem-2165	447	6	,	,	PUNCT
eurjchem-2165	447	7	m.	m.	PROPN
eurjchem-2165	447	8	h.	h.	PROPN
eurjchem-2165	447	9	;	;	PUNCT
eurjchem-2165	447	10	yunus	yunus	PROPN
eurjchem-2165	447	11	,	,	PUNCT
eurjchem-2165	447	12	u.	u.	PROPN
eurjchem-2165	447	13	;	;	PUNCT
eurjchem-2165	447	14	nadeem	nadeem	PROPN
eurjchem-2165	447	15	,	,	PUNCT
eurjchem-2165	447	16	m.	m.	NOUN
eurjchem-2165	447	17	;	;	PUNCT
eurjchem-2165	447	18	avcı	avcı	PROPN
eurjchem-2165	447	19	,	,	PUNCT
eurjchem-2165	447	20	d.	d.	PROPN
eurjchem-2165	447	21	;	;	PUNCT
eurjchem-2165	447	22	atalay	atalay	ADJ
eurjchem-2165	447	23	,	,	PUNCT
eurjchem-2165	447	24	y.	y.	NOUN
eurjchem-2165	447	25	;	;	PUNCT
eurjchem-2165	447	26	yaqub	yaqub	NOUN
eurjchem-2165	447	27	,	,	PUNCT
eurjchem-2165	447	28	a.	a.	NOUN
eurjchem-2165	447	29	;	;	PUNCT
eurjchem-2165	447	30	quershi	quershi	PROPN
eurjchem-2165	447	31	,	,	PUNCT
eurjchem-2165	447	32	r.	r.	PROPN
eurjchem-2165	447	33	j.	j.	PROPN
eurjchem-2165	447	34	mol	mol	PROPN
eurjchem-2165	447	35	.	.	PROPN
eurjchem-2165	447	36	struct	struct	NOUN
eurjchem-2165	447	37	.	.	PUNCT
eurjchem-2165	448	1	2017	2017	NUM
eurjchem-2165	448	2	,	,	PUNCT
eurjchem-2165	448	3	1133	1133	NUM
eurjchem-2165	448	4	,	,	PUNCT
eurjchem-2165	448	5	329–337	329–337	NUM
eurjchem-2165	448	6	.	.	PUNCT
eurjchem-2165	449	1	[	[	X
eurjchem-2165	449	2	39	39	NUM
eurjchem-2165	449	3	]	]	PUNCT
eurjchem-2165	449	4	.	.	PUNCT
eurjchem-2165	450	1	chai	chai	NOUN
eurjchem-2165	450	2	,	,	PUNCT
eurjchem-2165	450	3	j.-d	j.-d	PROPN
eurjchem-2165	450	4	.	.	PUNCT
eurjchem-2165	450	5	;	;	PUNCT
eurjchem-2165	450	6	head	head	NOUN
eurjchem-2165	450	7	-	-	PUNCT
eurjchem-2165	450	8	gordon	gordon	PROPN
eurjchem-2165	450	9	,	,	PUNCT
eurjchem-2165	450	10	m.	m.	NOUN
eurjchem-2165	450	11	j.	j.	PROPN
eurjchem-2165	450	12	chem	chem	PROPN
eurjchem-2165	450	13	.	.	PUNCT
eurjchem-2165	451	1	phys	phy	NOUN
eurjchem-2165	451	2	.	.	PUNCT
eurjchem-2165	452	1	2008	2008	NUM
eurjchem-2165	452	2	,	,	PUNCT
eurjchem-2165	452	3	128	128	NUM
eurjchem-2165	452	4	(	(	PUNCT
eurjchem-2165	452	5	8)	8)	NUM
eurjchem-2165	452	6	,	,	PUNCT
eurjchem-2165	452	7	084106	084106	NUM
eurjchem-2165	452	8	.	.	PUNCT
eurjchem-2165	453	1	[	[	X
eurjchem-2165	453	2	40	40	NUM
eurjchem-2165	453	3	]	]	PUNCT
eurjchem-2165	453	4	.	.	PUNCT
eurjchem-2165	454	1	khajehzadeh	khajehzadeh	NOUN
eurjchem-2165	454	2	,	,	PUNCT
eurjchem-2165	454	3	m.	m.	NOUN
eurjchem-2165	454	4	;	;	PUNCT
eurjchem-2165	454	5	moghadam	moghadam	PROPN
eurjchem-2165	454	6	,	,	PUNCT
eurjchem-2165	454	7	m.	m.	NOUN
eurjchem-2165	454	8	spectrochim	spectrochim	PROPN
eurjchem-2165	454	9	.	.	PUNCT
eurjchem-2165	455	1	acta	acta	PROPN
eurjchem-2165	455	2	a	a	DET
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eurjchem-2165	455	4	.	.	PROPN
eurjchem-2165	455	5	biomol	biomol	PROPN
eurjchem-2165	455	6	.	.	PUNCT
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eurjchem-2165	456	2	.	.	PUNCT
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eurjchem-2165	457	2	,	,	PUNCT
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eurjchem-2165	457	4	,	,	PUNCT
eurjchem-2165	457	5	51–66	51–66	NUM
eurjchem-2165	457	6	.	.	PUNCT
eurjchem-2165	458	1	[	[	X
eurjchem-2165	458	2	41	41	NUM
eurjchem-2165	458	3	]	]	PUNCT
eurjchem-2165	458	4	.	.	PUNCT
eurjchem-2165	459	1	amul	amul	PROPN
eurjchem-2165	459	2	,	,	PUNCT
eurjchem-2165	459	3	b.	b.	PROPN
eurjchem-2165	459	4	;	;	PUNCT
eurjchem-2165	459	5	muthu	muthu	PROPN
eurjchem-2165	459	6	,	,	PUNCT
eurjchem-2165	459	7	s.	s.	PROPN
eurjchem-2165	459	8	;	;	PUNCT
eurjchem-2165	459	9	raja	raja	PROPN
eurjchem-2165	459	10	,	,	PUNCT
eurjchem-2165	459	11	m.	m.	NOUN
eurjchem-2165	459	12	;	;	PUNCT
eurjchem-2165	459	13	sevvanthi	sevvanthi	PROPN
eurjchem-2165	459	14	,	,	PUNCT
eurjchem-2165	459	15	s.	s.	PROPN
eurjchem-2165	459	16	j.	j.	PROPN
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eurjchem-2165	459	20	.	.	PUNCT
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eurjchem-2165	460	2	,	,	PUNCT
eurjchem-2165	460	3	1195	1195	NUM
eurjchem-2165	460	4	,	,	PUNCT
eurjchem-2165	460	5	747–761	747–761	NUM
eurjchem-2165	460	6	.	.	PUNCT
eurjchem-2165	461	1	[	[	X
eurjchem-2165	461	2	42	42	NUM
eurjchem-2165	461	3	]	]	PUNCT
eurjchem-2165	461	4	.	.	PUNCT
eurjchem-2165	462	1	ramesh	ramesh	PROPN
eurjchem-2165	462	2	,	,	PUNCT
eurjchem-2165	462	3	p.	p.	PROPN
eurjchem-2165	462	4	;	;	PUNCT
eurjchem-2165	462	5	lydia	lydia	PROPN
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eurjchem-2165	462	7	,	,	PUNCT
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eurjchem-2165	462	9	;	;	PUNCT
eurjchem-2165	462	10	muthu	muthu	PROPN
eurjchem-2165	462	11	,	,	PUNCT
eurjchem-2165	462	12	s.	s.	PROPN
eurjchem-2165	462	13	;	;	PUNCT
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eurjchem-2165	462	15	,	,	PUNCT
eurjchem-2165	462	16	b.	b.	PROPN
eurjchem-2165	462	17	;	;	PUNCT
eurjchem-2165	462	18	raja	raja	PROPN
eurjchem-2165	462	19	,	,	PUNCT
eurjchem-2165	462	20	m.	m.	NOUN
eurjchem-2165	462	21	;	;	PUNCT
eurjchem-2165	462	22	aayisha	aayisha	PROPN
eurjchem-2165	462	23	,	,	PUNCT
eurjchem-2165	462	24	s.	s.	PROPN
eurjchem-2165	462	25	j.	j.	PROPN
eurjchem-2165	462	26	mol	mol	PROPN
eurjchem-2165	462	27	.	.	PROPN
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eurjchem-2165	462	29	.	.	PUNCT
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eurjchem-2165	463	2	,	,	PUNCT
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eurjchem-2165	463	4	(	(	PUNCT
eurjchem-2165	463	5	127123	127123	NUM
eurjchem-2165	463	6	)	)	PUNCT
eurjchem-2165	463	7	,	,	PUNCT
eurjchem-2165	463	8	127123	127123	NUM
eurjchem-2165	463	9	.	.	PUNCT
eurjchem-2165	464	1	[	[	X
eurjchem-2165	464	2	43	43	NUM
eurjchem-2165	464	3	]	]	PUNCT
eurjchem-2165	464	4	.	.	PUNCT
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eurjchem-2165	465	2	,	,	PUNCT
eurjchem-2165	465	3	a.	a.	PROPN
eurjchem-2165	465	4	k.	k.	PROPN
eurjchem-2165	465	5	;	;	PUNCT
eurjchem-2165	465	6	kumar	kumar	PROPN
eurjchem-2165	465	7	,	,	PUNCT
eurjchem-2165	465	8	a.	a.	NOUN
eurjchem-2165	465	9	;	;	PUNCT
eurjchem-2165	465	10	misra	misra	ADJ
eurjchem-2165	465	11	,	,	PUNCT
eurjchem-2165	465	12	n.	n.	NOUN
eurjchem-2165	465	13	;	;	PUNCT
eurjchem-2165	465	14	manjula	manjula	PROPN
eurjchem-2165	465	15	,	,	PUNCT
eurjchem-2165	465	16	p.	p.	PROPN
eurjchem-2165	465	17	s.	s.	PROPN
eurjchem-2165	465	18	;	;	PUNCT
eurjchem-2165	465	19	sarojini	sarojini	PROPN
eurjchem-2165	465	20	,	,	PUNCT
eurjchem-2165	465	21	b.	b.	PROPN
eurjchem-2165	465	22	k.	k.	PROPN
eurjchem-2165	465	23	;	;	PUNCT
eurjchem-2165	465	24	narayana	narayana	PROPN
eurjchem-2165	465	25	,	,	PUNCT
eurjchem-2165	465	26	b.	b.	PROPN
eurjchem-2165	465	27	j.	j.	PROPN
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eurjchem-2165	465	29	.	.	PROPN
eurjchem-2165	465	30	struct	struct	NOUN
eurjchem-2165	465	31	.	.	PUNCT
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eurjchem-2165	465	33	,	,	PUNCT
eurjchem-2165	465	34	1107	1107	NUM
eurjchem-2165	465	35	,	,	PUNCT
eurjchem-2165	465	36	137–144	137–144	NUM
eurjchem-2165	465	37	.	.	PUNCT
eurjchem-2165	466	1	[	[	X
eurjchem-2165	466	2	44	44	NUM
eurjchem-2165	466	3	]	]	PUNCT
eurjchem-2165	466	4	.	.	PUNCT
eurjchem-2165	467	1	alyar	alyar	PROPN
eurjchem-2165	467	2	,	,	PUNCT
eurjchem-2165	467	3	s.	s.	PROPN
eurjchem-2165	467	4	;	;	PUNCT
eurjchem-2165	467	5	şen	şen	PROPN
eurjchem-2165	467	6	,	,	PUNCT
eurjchem-2165	467	7	t.	t.	PROPN
eurjchem-2165	467	8	;	;	PUNCT
eurjchem-2165	467	9	özmen	özman	NOUN
eurjchem-2165	467	10	,	,	PUNCT
eurjchem-2165	467	11	ü.	ü.	PROPN
eurjchem-2165	467	12	ö.	ö.	PROPN
eurjchem-2165	467	13	;	;	PUNCT
eurjchem-2165	467	14	alyar	alyar	PROPN
eurjchem-2165	467	15	,	,	PUNCT
eurjchem-2165	467	16	h.	h.	PROPN
eurjchem-2165	467	17	;	;	PUNCT
eurjchem-2165	467	18	adem	adem	PROPN
eurjchem-2165	467	19	,	,	PUNCT
eurjchem-2165	467	20	ş	ş	X
eurjchem-2165	467	21	.	.	PUNCT
eurjchem-2165	467	22	;	;	PUNCT
eurjchem-2165	467	23	şen	şen	PROPN
eurjchem-2165	467	24	,	,	PUNCT
eurjchem-2165	467	25	c.	c.	PROPN
eurjchem-2165	467	26	j.	j.	PROPN
eurjchem-2165	467	27	mol	mol	PROPN
eurjchem-2165	467	28	.	.	PROPN
eurjchem-2165	467	29	struct	struct	NOUN
eurjchem-2165	467	30	.	.	PUNCT
eurjchem-2165	468	1	2019	2019	NUM
eurjchem-2165	468	2	,	,	PUNCT
eurjchem-2165	468	3	1185	1185	NUM
eurjchem-2165	468	4	,	,	PUNCT
eurjchem-2165	468	5	416–424	416–424	NUM
eurjchem-2165	468	6	.	.	PUNCT
eurjchem-2165	469	1	[	[	X
eurjchem-2165	469	2	45	45	NUM
eurjchem-2165	469	3	]	]	PUNCT
eurjchem-2165	469	4	.	.	PUNCT
eurjchem-2165	470	1	mondal	mondal	PROPN
eurjchem-2165	470	2	,	,	PUNCT
eurjchem-2165	470	3	s.	s.	PROPN
eurjchem-2165	470	4	;	;	PUNCT
eurjchem-2165	470	5	mandal	mandal	PROPN
eurjchem-2165	470	6	,	,	PUNCT
eurjchem-2165	470	7	s.	s.	PROPN
eurjchem-2165	470	8	m.	m.	PROPN
eurjchem-2165	470	9	;	;	PUNCT
eurjchem-2165	470	10	mondal	mondal	PROPN
eurjchem-2165	470	11	,	,	PUNCT
eurjchem-2165	470	12	t.	t.	PROPN
eurjchem-2165	470	13	k.	k.	PROPN
eurjchem-2165	470	14	;	;	PUNCT
eurjchem-2165	470	15	sinha	sinha	PROPN
eurjchem-2165	470	16	,	,	PUNCT
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eurjchem-2165	473	4	,	,	PUNCT
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eurjchem-2165	474	4	.	.	PUNCT
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eurjchem-2165	475	2	,	,	PUNCT
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eurjchem-2165	475	4	;	;	PUNCT
eurjchem-2165	475	5	sribalan	sribalan	PROPN
eurjchem-2165	475	6	,	,	PUNCT
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eurjchem-2165	475	8	;	;	PUNCT
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eurjchem-2165	475	16	.	.	PUNCT
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eurjchem-2165	475	24	.	.	PUNCT
eurjchem-2165	476	1	[	[	X
eurjchem-2165	476	2	47	47	NUM
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eurjchem-2165	476	4	.	.	PUNCT
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eurjchem-2165	477	4	;	;	PUNCT
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eurjchem-2165	479	2	,	,	PUNCT
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eurjchem-2165	479	4	,	,	PUNCT
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eurjchem-2165	479	6	.	.	PUNCT
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eurjchem-2165	480	19	2021	2021	NUM
eurjchem-2165	480	20	)	)	PUNCT
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eurjchem-2165	480	22	-	-	SYM
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eurjchem-2165	480	26	–	–	PUNCT
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eurjchem-2165	480	31	–	–	PUNCT
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eurjchem-2165	481	1	[	[	X
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eurjchem-2165	481	3	]	]	PUNCT
eurjchem-2165	481	4	.	.	PUNCT
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eurjchem-2165	482	2	,	,	PUNCT
eurjchem-2165	482	3	s.	s.	PROPN
eurjchem-2165	482	4	;	;	PUNCT
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eurjchem-2165	482	6	,	,	PUNCT
eurjchem-2165	482	7	s.	s.	PROPN
eurjchem-2165	482	8	;	;	PUNCT
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eurjchem-2165	482	10	,	,	PUNCT
eurjchem-2165	482	11	s.	s.	PROPN
eurjchem-2165	482	12	;	;	PUNCT
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eurjchem-2165	482	14	,	,	PUNCT
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eurjchem-2165	482	24	,	,	PUNCT
eurjchem-2165	482	25	e02149	e02149	NOUN
eurjchem-2165	482	26	.	.	PUNCT
eurjchem-2165	483	1	[	[	X
eurjchem-2165	483	2	49	49	NUM
eurjchem-2165	483	3	]	]	PUNCT
eurjchem-2165	483	4	.	.	PUNCT
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eurjchem-2165	484	2	,	,	PUNCT
eurjchem-2165	484	3	e.	e.	PROPN
eurjchem-2165	484	4	;	;	PUNCT
eurjchem-2165	484	5	akman	akman	PROPN
eurjchem-2165	484	6	,	,	PUNCT
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eurjchem-2165	484	8	j.	j.	PROPN
eurjchem-2165	484	9	mol	mol	PROPN
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eurjchem-2165	484	12	.	.	PUNCT
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eurjchem-2165	485	2	,	,	PUNCT
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eurjchem-2165	485	6	.	.	PUNCT
eurjchem-2165	486	1	[	[	X
eurjchem-2165	486	2	50	50	NUM
eurjchem-2165	486	3	]	]	PUNCT
eurjchem-2165	486	4	.	.	PUNCT
eurjchem-2165	487	1	santhy	santhy	PROPN
eurjchem-2165	487	2	,	,	PUNCT
eurjchem-2165	487	3	k.	k.	PROPN
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eurjchem-2165	487	5	;	;	PUNCT
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eurjchem-2165	487	7	,	,	PUNCT
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eurjchem-2165	487	10	;	;	PUNCT
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eurjchem-2165	487	12	,	,	PUNCT
eurjchem-2165	487	13	s.	s.	PROPN
eurjchem-2165	487	14	;	;	PUNCT
eurjchem-2165	487	15	kuruvilla	kuruvilla	PROPN
eurjchem-2165	487	16	,	,	PUNCT
eurjchem-2165	487	17	t.	t.	PROPN
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eurjchem-2165	487	19	;	;	PUNCT
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eurjchem-2165	487	28	.	.	PUNCT
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eurjchem-2165	488	2	,	,	PUNCT
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eurjchem-2165	488	6	.	.	PUNCT
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eurjchem-2165	489	3	]	]	PUNCT
eurjchem-2165	489	4	.	.	PUNCT
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eurjchem-2165	490	2	,	,	PUNCT
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eurjchem-2165	490	4	;	;	PUNCT
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eurjchem-2165	490	13	.	.	PUNCT
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eurjchem-2165	491	2	.	.	PUNCT
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eurjchem-2165	492	7	,	,	PUNCT
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eurjchem-2165	492	9	.	.	PUNCT
eurjchem-2165	493	1	[	[	X
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eurjchem-2165	493	3	]	]	PUNCT
eurjchem-2165	493	4	.	.	PUNCT
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eurjchem-2165	494	2	,	,	PUNCT
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eurjchem-2165	494	4	;	;	PUNCT
eurjchem-2165	494	5	zhang	zhang	PROPN
eurjchem-2165	494	6	,	,	PUNCT
eurjchem-2165	494	7	x.	x.	PROPN
eurjchem-2165	494	8	;	;	PUNCT
eurjchem-2165	494	9	qiao	qiao	PROPN
eurjchem-2165	494	10	,	,	PUNCT
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eurjchem-2165	494	12	;	;	PUNCT
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eurjchem-2165	494	20	;	;	PUNCT
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eurjchem-2165	494	24	;	;	PUNCT
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eurjchem-2165	494	28	;	;	PUNCT
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eurjchem-2165	494	36	.	.	PUNCT
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eurjchem-2165	495	2	,	,	PUNCT
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eurjchem-2165	495	4	,	,	PUNCT
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eurjchem-2165	496	4	.	.	PUNCT
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eurjchem-2165	497	7	.	.	PUNCT
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eurjchem-2165	500	5	;	;	PUNCT
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eurjchem-2165	500	7	,	,	PUNCT
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eurjchem-2165	500	9	;	;	PUNCT
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eurjchem-2165	502	3	]	]	PUNCT
eurjchem-2165	502	4	.	.	PUNCT
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eurjchem-2165	503	2	,	,	PUNCT
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eurjchem-2165	503	4	;	;	PUNCT
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eurjchem-2165	503	10	;	;	PUNCT
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eurjchem-2165	503	14	;	;	PUNCT
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eurjchem-2165	503	30	.	.	PUNCT
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eurjchem-2165	504	2	,	,	PUNCT
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eurjchem-2165	504	4	,	,	PUNCT
eurjchem-2165	504	5	468–481	468–481	NUM
eurjchem-2165	504	6	.	.	PUNCT
eurjchem-2165	505	1	[	[	X
eurjchem-2165	505	2	56	56	NUM
eurjchem-2165	505	3	]	]	PUNCT
eurjchem-2165	505	4	.	.	PUNCT
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eurjchem-2165	505	6	-	-	PUNCT
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eurjchem-2165	505	10	;	;	PUNCT
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eurjchem-2165	505	12	-	-	PUNCT
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eurjchem-2165	505	15	m.	m.	NOUN
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eurjchem-2165	505	17	terrachet	terrachet	ADJ
eurjchem-2165	505	18	-	-	PUNCT
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eurjchem-2165	505	21	s.	s.	PROPN
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eurjchem-2165	505	30	;	;	PUNCT
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eurjchem-2165	505	38	a.	a.	PROPN
eurjchem-2165	505	39	;	;	PUNCT
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eurjchem-2165	505	42	m.	m.	PROPN
eurjchem-2165	505	43	j.	j.	PROPN
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eurjchem-2165	505	47	.	.	PUNCT
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eurjchem-2165	506	2	,	,	PUNCT
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eurjchem-2165	506	4	,	,	PUNCT
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eurjchem-2165	507	3	]	]	PUNCT
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eurjchem-2165	508	25	m.	m.	NOUN
eurjchem-2165	508	26	;	;	PUNCT
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eurjchem-2165	509	2	.	.	PUNCT
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eurjchem-2165	510	2	,	,	PUNCT
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eurjchem-2165	511	3	]	]	PUNCT
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eurjchem-2165	511	19	.	.	PUNCT
eurjchem-2165	512	1	chem	chem	PROPN
eurjchem-2165	512	2	.	.	PUNCT
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eurjchem-2165	513	2	,	,	PUNCT
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eurjchem-2165	513	4	(	(	PUNCT
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eurjchem-2165	513	7	,	,	PUNCT
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eurjchem-2165	513	9	.	.	PUNCT
eurjchem-2165	514	1	[	[	X
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eurjchem-2165	514	3	]	]	PUNCT
eurjchem-2165	514	4	.	.	PUNCT
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eurjchem-2165	514	7	a.	a.	PROPN
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eurjchem-2165	514	9	;	;	PUNCT
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eurjchem-2165	514	13	,	,	PUNCT
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eurjchem-2165	515	8	.	.	PUNCT
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eurjchem-2165	517	2	,	,	PUNCT
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eurjchem-2165	517	4	,	,	PUNCT
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eurjchem-2165	519	5	;	;	PUNCT
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eurjchem-2165	519	17	;	;	PUNCT
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eurjchem-2165	519	30	m.	m.	PROPN
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eurjchem-2165	519	35	.	.	PUNCT
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eurjchem-2165	520	2	,	,	PUNCT
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eurjchem-2165	520	4	(	(	PUNCT
eurjchem-2165	520	5	127099	127099	NUM
eurjchem-2165	520	6	)	)	PUNCT
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eurjchem-2165	522	8	atlanta	atlanta	PROPN
eurjchem-2165	522	9	publishing	publishing	PROPN
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eurjchem-2165	522	12	,	,	PUNCT
eurjchem-2165	522	13	atlanta	atlanta	PROPN
eurjchem-2165	522	14	,	,	PUNCT
eurjchem-2165	522	15	ga	ga	PROPN
eurjchem-2165	522	16	,	,	PUNCT
eurjchem-2165	522	17	usa	usa	PROPN
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eurjchem-2165	523	2	full	full	ADJ
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eurjchem-2165	523	4	of	of	ADP
eurjchem-2165	523	5	this	this	DET
eurjchem-2165	523	6	license	license	NOUN
eurjchem-2165	523	7	are	be	AUX
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eurjchem-2165	523	9	at	at	ADP
eurjchem-2165	523	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
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eurjchem-2165	523	15	commons	common	NOUN
eurjchem-2165	523	16	attribution	attribution	NOUN
eurjchem-2165	523	17	-	-	PUNCT
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eurjchem-2165	523	20	(	(	PUNCT
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eurjchem-2165	523	31	(	(	PUNCT
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eurjchem-2165	523	33	)	)	PUNCT
eurjchem-2165	523	34	.	.	PUNCT
eurjchem-2165	524	1	by	by	ADP
eurjchem-2165	524	2	accessing	access	VERB
eurjchem-2165	524	3	the	the	DET
eurjchem-2165	524	4	work	work	NOUN
eurjchem-2165	524	5	,	,	PUNCT
eurjchem-2165	524	6	you	you	PRON
eurjchem-2165	524	7	hereby	hereby	ADV
eurjchem-2165	524	8	accept	accept	VERB
eurjchem-2165	524	9	the	the	DET
eurjchem-2165	524	10	terms	term	NOUN
eurjchem-2165	524	11	.	.	PUNCT
eurjchem-2165	525	1	this	this	PRON
eurjchem-2165	525	2	is	be	AUX
eurjchem-2165	525	3	an	an	DET
eurjchem-2165	525	4	open	open	ADJ
eurjchem-2165	525	5	access	access	NOUN
eurjchem-2165	525	6	article	article	NOUN
eurjchem-2165	525	7	distributed	distribute	VERB
eurjchem-2165	525	8	under	under	ADP
eurjchem-2165	525	9	the	the	DET
eurjchem-2165	525	10	terms	term	NOUN
eurjchem-2165	525	11	and	and	CCONJ
eurjchem-2165	525	12	conditions	condition	NOUN
eurjchem-2165	525	13	of	of	ADP
eurjchem-2165	525	14	the	the	DET
eurjchem-2165	525	15	cc	cc	PROPN
eurjchem-2165	525	16	by	by	ADP
eurjchem-2165	525	17	nc	nc	PROPN
eurjchem-2165	525	18	license	license	PROPN
eurjchem-2165	525	19	,	,	PUNCT
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eurjchem-2165	525	21	permits	permit	VERB
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eurjchem-2165	525	23	non	non	ADJ
eurjchem-2165	525	24	-	-	ADJ
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eurjchem-2165	525	28	distribution	distribution	NOUN
eurjchem-2165	525	29	,	,	PUNCT
eurjchem-2165	525	30	and	and	CCONJ
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eurjchem-2165	525	32	in	in	ADP
eurjchem-2165	525	33	any	any	DET
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eurjchem-2165	525	37	the	the	DET
eurjchem-2165	525	38	original	original	ADJ
eurjchem-2165	525	39	work	work	NOUN
eurjchem-2165	525	40	is	be	AUX
eurjchem-2165	525	41	properly	properly	ADV
eurjchem-2165	525	42	cited	cite	VERB
eurjchem-2165	525	43	without	without	ADP
eurjchem-2165	525	44	any	any	DET
eurjchem-2165	525	45	further	further	ADJ
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eurjchem-2165	525	47	from	from	ADP
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eurjchem-2165	525	49	publishing	publishing	PROPN
eurjchem-2165	525	50	house	house	PROPN
eurjchem-2165	525	51	llc	llc	PROPN
eurjchem-2165	525	52	(	(	PUNCT
eurjchem-2165	525	53	european	european	PROPN
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eurjchem-2165	525	57	)	)	PUNCT
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eurjchem-2165	526	1	no	no	DET
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eurjchem-2165	526	5	or	or	CCONJ
eurjchem-2165	526	6	reproduction	reproduction	NOUN
eurjchem-2165	526	7	is	be	AUX
eurjchem-2165	526	8	permitted	permit	VERB
eurjchem-2165	526	9	which	which	PRON
eurjchem-2165	526	10	does	do	AUX
eurjchem-2165	526	11	not	not	PART
eurjchem-2165	526	12	comply	comply	VERB
eurjchem-2165	526	13	with	with	ADP
eurjchem-2165	526	14	these	these	DET
eurjchem-2165	526	15	terms	term	NOUN
eurjchem-2165	526	16	.	.	PUNCT
eurjchem-2165	527	1	permissions	permission	NOUN
eurjchem-2165	527	2	for	for	ADP
eurjchem-2165	527	3	commercial	commercial	ADJ
eurjchem-2165	527	4	use	use	NOUN
eurjchem-2165	527	5	of	of	ADP
eurjchem-2165	527	6	this	this	DET
eurjchem-2165	527	7	work	work	NOUN
eurjchem-2165	527	8	beyond	beyond	ADP
eurjchem-2165	527	9	the	the	DET
eurjchem-2165	527	10	scope	scope	NOUN
eurjchem-2165	527	11	of	of	ADP
eurjchem-2165	527	12	the	the	DET
eurjchem-2165	527	13	license	license	NOUN
eurjchem-2165	527	14	(	(	PUNCT
eurjchem-2165	527	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2165	527	16	)	)	PUNCT
eurjchem-2165	527	17	are	be	AUX
eurjchem-2165	527	18	administered	administer	VERB
eurjchem-2165	527	19	by	by	ADP
eurjchem-2165	527	20	atlanta	atlanta	PROPN
eurjchem-2165	527	21	publishing	publishing	PROPN
eurjchem-2165	527	22	house	house	PROPN
eurjchem-2165	527	23	llc	llc	PROPN
eurjchem-2165	527	24	(	(	PUNCT
eurjchem-2165	527	25	european	european	PROPN
eurjchem-2165	527	26	journal	journal	PROPN
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eurjchem-2165	527	29	)	)	PUNCT
eurjchem-2165	527	30	.	.	PUNCT
eurjchem-2165	528	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2165	528	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2165	528	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2165	528	4	1	1	NUM
eurjchem-2165	528	5	.	.	PUNCT
eurjchem-2165	528	6	introduction	introduction	NOUN
eurjchem-2165	528	7	2	2	NUM
eurjchem-2165	528	8	.	.	PUNCT
eurjchem-2165	528	9	experimental	experimental	ADJ
eurjchem-2165	528	10	2.1	2.1	NUM
eurjchem-2165	528	11	.	.	PUNCT
eurjchem-2165	528	12	spectroscopic	spectroscopic	ADJ
eurjchem-2165	528	13	measurement	measurement	NOUN
eurjchem-2165	528	14	2.2	2.2	NUM
eurjchem-2165	528	15	.	.	PUNCT
eurjchem-2165	529	1	theoretical	theoretical	ADJ
eurjchem-2165	529	2	calculations	calculation	NOUN
eurjchem-2165	529	3	3	3	NUM
eurjchem-2165	529	4	.	.	NOUN
eurjchem-2165	529	5	result	result	NOUN
eurjchem-2165	529	6	and	and	CCONJ
eurjchem-2165	529	7	discussion	discussion	NOUN
eurjchem-2165	529	8	3.1	3.1	NUM
eurjchem-2165	529	9	.	.	PUNCT
eurjchem-2165	529	10	geometry	geometry	NOUN
eurjchem-2165	529	11	optimization	optimization	NOUN
eurjchem-2165	529	12	3.2	3.2	NUM
eurjchem-2165	529	13	.	.	PUNCT
eurjchem-2165	530	1	assignment	assignment	NOUN
eurjchem-2165	530	2	of	of	ADP
eurjchem-2165	530	3	vibrational	vibrational	ADJ
eurjchem-2165	530	4	spectra	spectra	NOUN
eurjchem-2165	530	5	3.3	3.3	NUM
eurjchem-2165	530	6	.	.	PUNCT
eurjchem-2165	530	7	natural	natural	ADJ
eurjchem-2165	530	8	bond	bond	NOUN
eurjchem-2165	530	9	orbital	orbital	ADJ
eurjchem-2165	530	10	analysis	analysis	NOUN
eurjchem-2165	530	11	3.4	3.4	NUM
eurjchem-2165	530	12	.	.	PUNCT
eurjchem-2165	530	13	electronic	electronic	ADJ
eurjchem-2165	530	14	properties	property	NOUN
eurjchem-2165	530	15	3.4.1	3.4.1	NUM
eurjchem-2165	530	16	.	.	PUNCT
eurjchem-2165	531	1	uv	uv	NOUN
eurjchem-2165	531	2	-	-	PUNCT
eurjchem-2165	531	3	visible	visible	ADJ
eurjchem-2165	531	4	spectral	spectral	ADJ
eurjchem-2165	531	5	analysis	analysis	NOUN
eurjchem-2165	531	6	3.4.2	3.4.2	NUM
eurjchem-2165	531	7	.	.	PUNCT
eurjchem-2165	532	1	homo	homo	NOUN
eurjchem-2165	532	2	-	-	PUNCT
eurjchem-2165	532	3	lumo	lumo	NOUN
eurjchem-2165	532	4	analysis	analysis	NOUN
eurjchem-2165	532	5	and	and	CCONJ
eurjchem-2165	532	6	density	density	NOUN
eurjchem-2165	532	7	of	of	ADP
eurjchem-2165	532	8	state	state	NOUN
eurjchem-2165	532	9	3.5	3.5	NUM
eurjchem-2165	532	10	.	.	PUNCT
eurjchem-2165	533	1	molecular	molecular	ADJ
eurjchem-2165	533	2	electrostatic	electrostatic	ADJ
eurjchem-2165	533	3	potential	potential	ADJ
eurjchem-2165	533	4	3.6	3.6	NUM
eurjchem-2165	533	5	.	.	PUNCT
eurjchem-2165	534	1	charge	charge	NOUN
eurjchem-2165	534	2	analysis	analysis	NOUN
eurjchem-2165	534	3	and	and	CCONJ
eurjchem-2165	534	4	fukui	fukui	NOUN
eurjchem-2165	534	5	functions	function	NOUN
eurjchem-2165	534	6	3.7	3.7	NUM
eurjchem-2165	534	7	.	.	PUNCT
eurjchem-2165	535	1	drug	drug	NOUN
eurjchem-2165	535	2	-	-	PUNCT
eurjchem-2165	535	3	likeness	likeness	NOUN
eurjchem-2165	535	4	and	and	CCONJ
eurjchem-2165	535	5	adme	adme	VERB
eurjchem-2165	535	6	analysis	analysis	NOUN
eurjchem-2165	535	7	3.8	3.8	NUM
eurjchem-2165	535	8	.	.	PUNCT
eurjchem-2165	536	1	molecular	molecular	ADJ
eurjchem-2165	536	2	docking	docking	NOUN
eurjchem-2165	536	3	4	4	NUM
eurjchem-2165	536	4	.	.	PUNCT
eurjchem-2165	537	1	conclusions	conclusion	NOUN
eurjchem-2165	537	2	disclosure	disclosure	NOUN
eurjchem-2165	537	3	statement	statement	NOUN
eurjchem-2165	537	4	orcid	orcid	PROPN
eurjchem-2165	537	5	references	reference	NOUN
eurjchem-2165	537	6	printfield10	printfield10	NOUN
eurjchem-2165	537	7	:	:	PUNCT
eurjchem-2165	537	8	printfield11	printfield11	NOUN
eurjchem-2165	537	9	:	:	PUNCT
eurjchem-2165	537	10	printfield12	printfield12	PROPN
eurjchem-2165	537	11	:	:	PUNCT
eurjchem-2165	537	12	printfield13	printfield13	VERB
eurjchem-2165	537	13	:	:	PUNCT
eurjchem-2165	537	14	printfield14	printfield14	NOUN
eurjchem-2165	537	15	:	:	PUNCT
eurjchem-2165	537	16	printfield15	printfield15	NOUN
eurjchem-2165	537	17	:	:	PUNCT
eurjchem-2165	537	18	printfield16	printfield16	ADJ
eurjchem-2165	537	19	:	:	PUNCT
eurjchem-2165	537	20	printfield17	printfield17	NOUN
eurjchem-2165	537	21	:	:	PUNCT
eurjchem-2165	537	22	printfield18	printfield18	NOUN
eurjchem-2165	537	23	:	:	PUNCT
eurjchem-2165	537	24	printfield19	printfield19	NOUN
eurjchem-2165	537	25	:	:	PUNCT
eurjchem-2165	537	26	printfield110	printfield110	PROPN
eurjchem-2165	537	27	:	:	PUNCT
eurjchem-2165	537	28	printfield20	printfield20	PROPN
eurjchem-2165	537	29	:	:	PUNCT
eurjchem-2165	537	30	printfield21	printfield21	ADJ
eurjchem-2165	537	31	:	:	PUNCT
eurjchem-2165	537	32	printfield22	printfield22	NOUN
eurjchem-2165	537	33	:	:	PUNCT
eurjchem-2165	537	34	printfield23	printfield23	NOUN
eurjchem-2165	537	35	:	:	PUNCT
eurjchem-2165	537	36	printfield24	printfield24	NOUN
eurjchem-2165	537	37	:	:	PUNCT
eurjchem-2165	537	38	printfield25	printfield25	NOUN
eurjchem-2165	537	39	:	:	PUNCT
eurjchem-2165	537	40	printfield26	printfield26	ADJ
eurjchem-2165	537	41	:	:	PUNCT
eurjchem-2165	537	42	printfield27	printfield27	NOUN
eurjchem-2165	537	43	:	:	PUNCT
eurjchem-2165	537	44	printfield28	printfield28	NOUN
eurjchem-2165	537	45	:	:	PUNCT
eurjchem-2165	537	46	printfield29	printfield29	ADV
eurjchem-2165	537	47	:	:	PUNCT
eurjchem-2165	537	48	printfield210	printfield210	PROPN
eurjchem-2165	537	49	:	:	PUNCT