id	sid	tid	token	lemma	pos
eurjchem-1512	1	1	untitled	untitled	ADJ
eurjchem-1512	1	2	issn	issn	PROPN
eurjchem-1512	1	3	2	2	NUM
eurjchem-1512	1	4	density	density	NOUN
eurjchem-1512	1	5	compou	compou	NOUN
eurjchem-1512	1	6	zarife	zarife	PROPN
eurjchem-1512	1	7	sibe	sibe	PROPN
eurjchem-1512	1	8	1	1	NUM
eurjchem-1512	1	9	sinop	sinop	NOUN
eurjchem-1512	1	10	university	university	NOUN
eurjchem-1512	1	11	2	2	NUM
eurjchem-1512	1	12	yeditepe	yeditepe	NOUN
eurjchem-1512	1	13	univer	univer	NOUN
eurjchem-1512	1	14	*	*	PUNCT
eurjchem-1512	1	15	corresponding	correspond	VERB
eurjchem-1512	1	16	tel	tel	PROPN
eurjchem-1512	1	17	.	.	PUNCT
eurjchem-1512	1	18	:	:	PUNCT
eurjchem-1512	2	1	+90.546.407	+90.546.407	X
eurjchem-1512	2	2	article	article	NOUN
eurjchem-1512	2	3	inf	inf	PROPN
eurjchem-1512	2	4	doi	doi	PROPN
eurjchem-1512	2	5	:	:	PUNCT
eurjchem-1512	2	6	 	 	SPACE
eurjchem-1512	2	7	10.5155	10.5155	NUM
eurjchem-1512	2	8	/	/	SYM
eurjchem-1512	2	9	eu	eu	PROPN
eurjchem-1512	2	10	received	receive	VERB
eurjchem-1512	2	11	:	:	PUNCT
eurjchem-1512	2	12	01	01	NUM
eurjchem-1512	2	13	dec	dec	PROPN
eurjchem-1512	2	14	received	receive	VERB
eurjchem-1512	2	15	in	in	ADP
eurjchem-1512	2	16	revis	revis	PROPN
eurjchem-1512	2	17	accepted	accept	VERB
eurjchem-1512	2	18	:	:	PUNCT
eurjchem-1512	2	19	25	25	NUM
eurjchem-1512	2	20	de	de	ADV
eurjchem-1512	2	21	published	publish	VERB
eurjchem-1512	2	22	online	online	NOUN
eurjchem-1512	2	23	printed	print	VERB
eurjchem-1512	2	24	:	:	PUNCT
eurjchem-1512	2	25	31	31	NUM
eurjchem-1512	2	26	marc	marc	PROPN
eurjchem-1512	2	27	keywords	keyword	VERB
eurjchem-1512	2	28	indole	indole	ADJ
eurjchem-1512	2	29	piperazine	piperazine	NOUN
eurjchem-1512	2	30	dft	dft	PROPN
eurjchem-1512	2	31	calculations	calculations	PROPN
eurjchem-1512	2	32	crystal	crystal	PROPN
eurjchem-1512	2	33	structure	structure	NOUN
eurjchem-1512	2	34	frontier	frontier	NOUN
eurjchem-1512	2	35	molecu	molecu	PROPN
eurjchem-1512	2	36	molecular	molecular	ADJ
eurjchem-1512	2	37	electr	electr	PROPN
eurjchem-1512	2	38	1	1	NUM
eurjchem-1512	2	39	.	.	PUNCT
eurjchem-1512	2	40	introducti	introducti	VERB
eurjchem-1512	2	41	the	the	DET
eurjchem-1512	2	42	class	class	NOUN
eurjchem-1512	2	43	subtypes	subtype	NOUN
eurjchem-1512	2	44	,	,	PUNCT
eurjchem-1512	2	45	ter	ter	NOUN
eurjchem-1512	2	46	receptor	receptor	NOUN
eurjchem-1512	2	47	is	be	AUX
eurjchem-1512	2	48	p	p	PROPN
eurjchem-1512	2	49	the	the	DET
eurjchem-1512	2	50	receptor	receptor	NOUN
eurjchem-1512	2	51	s	s	PART
eurjchem-1512	2	52	σ1	σ1	NOUN
eurjchem-1512	2	53	ligands	ligand	NOUN
eurjchem-1512	2	54	.	.	PUNCT
eurjchem-1512	3	1	t	t	PROPN
eurjchem-1512	3	2	membrane‐sp	membrane‐sp	ADV
eurjchem-1512	3	3	cloned	clone	VERB
eurjchem-1512	3	4	from	from	ADP
eurjchem-1512	3	5	and	and	CCONJ
eurjchem-1512	3	6	human	human	ADJ
eurjchem-1512	3	7	[	[	PUNCT
eurjchem-1512	3	8	interest	interest	NOUN
eurjchem-1512	3	9	for	for	ADP
eurjchem-1512	3	10	e	e	NOUN
eurjchem-1512	3	11	ressants	ressant	NOUN
eurjchem-1512	3	12	[	[	PUNCT
eurjchem-1512	3	13	10	10	NUM
eurjchem-1512	3	14	agents	agent	NOUN
eurjchem-1512	3	15	[	[	X
eurjchem-1512	3	16	14‐1	14‐1	NUM
eurjchem-1512	3	17	antagonists	antagonist	NOUN
eurjchem-1512	3	18	m	m	VERB
eurjchem-1512	3	19	several	several	ADJ
eurjchem-1512	3	20	patho	patho	NOUN
eurjchem-1512	3	21	cocaine	cocaine	NOUN
eurjchem-1512	3	22	abuse	abuse	NOUN
eurjchem-1512	3	23	dystonic	dystonic	ADJ
eurjchem-1512	3	24	reac	reac	NOUN
eurjchem-1512	3	25	cancer	cancer	NOUN
eurjchem-1512	3	26	and	and	CCONJ
eurjchem-1512	3	27	tu	tu	ADP
eurjchem-1512	3	28	many	many	ADJ
eurjchem-1512	3	29	imp	imp	NOUN
eurjchem-1512	3	30	systems	system	NOUN
eurjchem-1512	3	31	can	can	AUX
eurjchem-1512	3	32	computationa	computationa	VERB
eurjchem-1512	3	33	computer	computer	VERB
eurjchem-1512	3	34	ha	ha	INTJ
eurjchem-1512	3	35	describe	describe	VERB
eurjchem-1512	3	36	the	the	DET
eurjchem-1512	3	37	computationa	computationa	NOUN
eurjchem-1512	3	38	2153‐2249	2153‐2249	PROPN
eurjchem-1512	3	39	(	(	PUNCT
eurjchem-1512	3	40	prin	prin	PROPN
eurjchem-1512	3	41	functiona	functiona	PROPN
eurjchem-1512	3	42	nd	nd	PROPN
eurjchem-1512	3	43	1‐{3‐	1‐{3‐	NUM
eurjchem-1512	3	44	[	[	PUNCT
eurjchem-1512	3	45	el	el	PROPN
eurjchem-1512	3	46	şahin	şahin	PROPN
eurjchem-1512	3	47	1	1	NUM
eurjchem-1512	3	48	,	,	PUNCT
eurjchem-1512	3	49	*	*	PUNCT
eurjchem-1512	3	50	,	,	PUNCT
eurjchem-1512	3	51	m	m	VERB
eurjchem-1512	3	52	y	y	NOUN
eurjchem-1512	3	53	,	,	PUNCT
eurjchem-1512	3	54	faculty	faculty	NOUN
eurjchem-1512	3	55	of	of	ADP
eurjchem-1512	3	56	engine	engine	NOUN
eurjchem-1512	3	57	rsity	rsity	NOUN
eurjchem-1512	3	58	,	,	PUNCT
eurjchem-1512	3	59	faculty	faculty	NOUN
eurjchem-1512	3	60	of	of	ADP
eurjchem-1512	3	61	pha	pha	PROPN
eurjchem-1512	3	62	author	author	NOUN
eurjchem-1512	3	63	at	at	ADP
eurjchem-1512	3	64	:	:	PUNCT
eurjchem-1512	3	65	sinop	sinop	NOUN
eurjchem-1512	3	66	u	u	NOUN
eurjchem-1512	3	67	77397	77397	NUM
eurjchem-1512	3	68	.	.	PUNCT
eurjchem-1512	4	1	fax	fax	NOUN
eurjchem-1512	4	2	:	:	PUNCT
eurjchem-1512	4	3	+90.368	+90.368	VERB
eurjchem-1512	4	4	formation	formation	NOUN
eurjchem-1512	4	5	urjchem.8.1.1	urjchem.8.1.1	NOUN
eurjchem-1512	4	6	-	-	SYM
eurjchem-1512	4	7	7.15	7.15	NUM
eurjchem-1512	4	8	cember	cember	NOUN
eurjchem-1512	4	9	2016	2016	NUM
eurjchem-1512	4	10	sed	sed	ADJ
eurjchem-1512	4	11	form	form	NOUN
eurjchem-1512	4	12	:	:	PUNCT
eurjchem-1512	4	13	22	22	NUM
eurjchem-1512	4	14	decem	decem	PROPN
eurjchem-1512	4	15	cember	cember	NOUN
eurjchem-1512	4	16	2016	2016	NUM
eurjchem-1512	4	17	e	e	NOUN
eurjchem-1512	4	18	:	:	PUNCT
eurjchem-1512	4	19	31	31	NUM
eurjchem-1512	4	20	march	march	PROPN
eurjchem-1512	4	21	2017	2017	NUM
eurjchem-1512	4	22	ch	ch	NOUN
eurjchem-1512	4	23	2017	2017	NUM
eurjchem-1512	4	24	  	  	SPACE
eurjchem-1512	4	25	s	s	PART
eurjchem-1512	4	26	e	e	X
eurjchem-1512	4	27	ular	ular	ADJ
eurjchem-1512	4	28	orbitals	orbital	NOUN
eurjchem-1512	4	29	rostatic	rostatic	ADJ
eurjchem-1512	4	30	potential	potential	ADJ
eurjchem-1512	4	31	m	m	NOUN
eurjchem-1512	4	32	ion	ion	NOUN
eurjchem-1512	4	33	s	s	PROPN
eurjchem-1512	4	34	of	of	ADP
eurjchem-1512	4	35	σ	σ	NOUN
eurjchem-1512	4	36	receptor	receptor	NOUN
eurjchem-1512	4	37	rmed	rme	VERB
eurjchem-1512	4	38	as	as	SCONJ
eurjchem-1512	4	39	σ1	σ1	PROPN
eurjchem-1512	4	40	an	an	DET
eurjchem-1512	4	41	pharmacologica	pharmacologica	NOUN
eurjchem-1512	4	42	sequence	sequence	NOUN
eurjchem-1512	4	43	inform	inform	VERB
eurjchem-1512	4	44	the	the	DET
eurjchem-1512	4	45	223‐amino	223‐amino	NUM
eurjchem-1512	4	46	panning	panning	NOUN
eurjchem-1512	4	47	region	region	NOUN
eurjchem-1512	4	48	several	several	ADJ
eurjchem-1512	4	49	species	specie	NOUN
eurjchem-1512	4	50	3‐7	3‐7	NOUN
eurjchem-1512	4	51	]	]	PUNCT
eurjchem-1512	4	52	.	.	PUNCT
eurjchem-1512	5	1	ligands	ligand	NOUN
eurjchem-1512	5	2	in	in	ADP
eurjchem-1512	5	3	example	example	NOUN
eurjchem-1512	5	4	as	as	ADP
eurjchem-1512	5	5	atyp	atyp	NOUN
eurjchem-1512	5	6	]	]	PUNCT
eurjchem-1512	5	7	,	,	PUNCT
eurjchem-1512	5	8	anti‐cocaine	anti‐cocaine	NOUN
eurjchem-1512	5	9	17	17	NUM
eurjchem-1512	5	10	]	]	PUNCT
eurjchem-1512	5	11	.	.	PUNCT
eurjchem-1512	6	1	thus	thus	ADV
eurjchem-1512	6	2	,	,	PUNCT
eurjchem-1512	6	3	sele	sele	PROPN
eurjchem-1512	6	4	may	may	AUX
eurjchem-1512	6	5	be	be	AUX
eurjchem-1512	6	6	potenti	potenti	PROPN
eurjchem-1512	6	7	ologic	ologic	ADJ
eurjchem-1512	6	8	conditio	conditio	NOUN
eurjchem-1512	6	9	e	e	NOUN
eurjchem-1512	6	10	,	,	PUNCT
eurjchem-1512	6	11	memory	memory	NOUN
eurjchem-1512	6	12	and	and	CCONJ
eurjchem-1512	6	13	ctions	ction	NOUN
eurjchem-1512	6	14	induced	induce	VERB
eurjchem-1512	6	15	umor	umor	PROPN
eurjchem-1512	6	16	diagnosis	diagnosis	NOUN
eurjchem-1512	6	17	.	.	PUNCT
eurjchem-1512	7	1	portant	portant	ADJ
eurjchem-1512	7	2	physioc	physioc	PROPN
eurjchem-1512	7	3	be	be	AUX
eurjchem-1512	7	4	predicted	predict	VERB
eurjchem-1512	7	5	al	al	PROPN
eurjchem-1512	7	6	techniques	technique	NOUN
eurjchem-1512	7	7	rdware	rdware	VERB
eurjchem-1512	7	8	and	and	CCONJ
eurjchem-1512	7	9	so	so	ADV
eurjchem-1512	7	10	chemical	chemical	ADJ
eurjchem-1512	7	11	pro	pro	X
eurjchem-1512	7	12	al	al	PROPN
eurjchem-1512	7	13	techniques	technique	NOUN
eurjchem-1512	8	1	[	[	X
eurjchem-1512	8	2	1	1	NUM
eurjchem-1512	8	3	t	t	NOUN
eurjchem-1512	8	4	)	)	PUNCT
eurjchem-1512	8	5	/	/	SYM
eurjchem-1512	8	6	issn	issn	PROPN
eurjchem-1512	8	7	2153‐2	2153‐2	NUM
eurjchem-1512	8	8	europ	europ	NOUN
eurjchem-1512	8	9	al	al	PROPN
eurjchem-1512	8	10	comput	comput	VERB
eurjchem-1512	8	11	4‐(4‐fluo	4‐(4‐fluo	NUM
eurjchem-1512	8	12	mine	mine	NOUN
eurjchem-1512	8	13	yarım	yarım	PROPN
eurjchem-1512	8	14	2	2	NUM
eurjchem-1512	8	15	eering	eere	VERB
eurjchem-1512	8	16	and	and	CCONJ
eurjchem-1512	8	17	architec	architec	ADJ
eurjchem-1512	8	18	armacy	armacy	NOUN
eurjchem-1512	8	19	,	,	PUNCT
eurjchem-1512	8	20	departmen	departmen	PROPN
eurjchem-1512	8	21	university	university	NOUN
eurjchem-1512	8	22	,	,	PUNCT
eurjchem-1512	8	23	faculty	faculty	NOUN
eurjchem-1512	8	24	o	o	NOUN
eurjchem-1512	8	25	8.2714152	8.2714152	NUM
eurjchem-1512	8	26	.	.	PUNCT
eurjchem-1512	8	27	e‐mail	e‐mail	PUNCT
eurjchem-1512	9	1	512	512	NUM
eurjchem-1512	9	2	mber	mber	NOUN
eurjchem-1512	9	3	2016	2016	NUM
eurjchem-1512	9	4	map	map	NOUN
eurjchem-1512	9	5	rs	rs	NOUN
eurjchem-1512	9	6	is	be	AUX
eurjchem-1512	9	7	subdivide	subdivide	VERB
eurjchem-1512	9	8	nd	nd	NOUN
eurjchem-1512	9	9	σ2	σ2	NOUN
eurjchem-1512	9	10	receptor	receptor	NOUN
eurjchem-1512	9	11	ally	ally	NOUN
eurjchem-1512	9	12	well	well	ADV
eurjchem-1512	9	13	charac	charac	VERB
eurjchem-1512	9	14	mation	mation	PROPN
eurjchem-1512	9	15	and	and	CCONJ
eurjchem-1512	9	16	ava	ava	PROPN
eurjchem-1512	9	17	acid	acid	PROPN
eurjchem-1512	9	18	σ1	σ1	PROPN
eurjchem-1512	10	1	recep	recep	PROPN
eurjchem-1512	10	2	ns	ns	PROPN
eurjchem-1512	11	1	[	[	X
eurjchem-1512	11	2	1,2	1,2	NUM
eurjchem-1512	11	3	]	]	PUNCT
eurjchem-1512	11	4	has	have	VERB
eurjchem-1512	11	5	s	s	NOUN
eurjchem-1512	11	6	,	,	PUNCT
eurjchem-1512	11	7	including	include	VERB
eurjchem-1512	11	8	mo	mo	NOUN
eurjchem-1512	11	9	nteracting	nteracte	VERB
eurjchem-1512	11	10	with	with	ADP
eurjchem-1512	11	11	pical	pical	ADJ
eurjchem-1512	11	12	antipsych	antipsych	NOUN
eurjchem-1512	11	13	e	e	NOUN
eurjchem-1512	11	14	agents	agent	NOUN
eurjchem-1512	11	15	[	[	X
eurjchem-1512	11	16	11‐1	11‐1	NUM
eurjchem-1512	11	17	ective	ective	ADJ
eurjchem-1512	11	18	σ1	σ1	NOUN
eurjchem-1512	11	19	and	and	CCONJ
eurjchem-1512	11	20	ially	ially	ADV
eurjchem-1512	11	21	useful	useful	ADJ
eurjchem-1512	11	22	dru	dru	NOUN
eurjchem-1512	11	23	ons	ons	PROPN
eurjchem-1512	11	24	such	such	ADJ
eurjchem-1512	11	25	as	as	ADP
eurjchem-1512	11	26	ps	ps	NOUN
eurjchem-1512	11	27	learning	learn	VERB
eurjchem-1512	11	28	disord	disord	NOUN
eurjchem-1512	11	29	by	by	ADP
eurjchem-1512	11	30	classical	classical	ADJ
eurjchem-1512	11	31	a	a	DET
eurjchem-1512	11	32	chemical	chemical	NOUN
eurjchem-1512	11	33	proper	proper	ADJ
eurjchem-1512	11	34	from	from	ADP
eurjchem-1512	11	35	first	first	ADJ
eurjchem-1512	11	36	pri	pri	NOUN
eurjchem-1512	12	1	[	[	X
eurjchem-1512	12	2	18	18	NUM
eurjchem-1512	12	3	]	]	PUNCT
eurjchem-1512	12	4	.	.	PUNCT
eurjchem-1512	13	1	with	with	ADP
eurjchem-1512	13	2	r	r	NOUN
eurjchem-1512	13	3	oftware	oftware	NOUN
eurjchem-1512	13	4	,	,	PUNCT
eurjchem-1512	13	5	it	it	PRON
eurjchem-1512	13	6	is	be	AUX
eurjchem-1512	13	7	p	p	ADJ
eurjchem-1512	13	8	operties	opertie	NOUN
eurjchem-1512	13	9	of	of	ADP
eurjchem-1512	13	10	mo	mo	PROPN
eurjchem-1512	13	11	19	19	NUM
eurjchem-1512	13	12	]	]	PUNCT
eurjchem-1512	13	13	.	.	PUNCT
eurjchem-1512	14	1	european	european	PROPN
eurjchem-1512	14	2	journ	journ	PROPN
eurjchem-1512	14	3	europe	europe	PROPN
eurjchem-1512	14	4	2257	2257	NUM
eurjchem-1512	14	5	(	(	PUNCT
eurjchem-1512	14	6	online	online	ADJ
eurjchem-1512	14	7	)	)	PUNCT
eurjchem-1512	14	8			NOUN
eurjchem-1512	14	9	2	2	NUM
eurjchem-1512	14	10	http://dx.doi.org	http://dx.doi.org	NUM
eurjchem-1512	14	11	pean	pean	PROPN
eurjchem-1512	14	12	jo	jo	PROPN
eurjchem-1512	14	13	journal	journal	PROPN
eurjchem-1512	14	14	web	web	PROPN
eurjchem-1512	14	15	tational	tational	PROPN
eurjchem-1512	14	16	an	an	DET
eurjchem-1512	14	17	rophenyl	rophenyl	NOUN
eurjchem-1512	14	18	2	2	NUM
eurjchem-1512	14	19	and	and	CCONJ
eurjchem-1512	14	20	meriç	meriç	ADJ
eurjchem-1512	14	21	ctures	cture	NOUN
eurjchem-1512	14	22	,	,	PUNCT
eurjchem-1512	14	23	department	department	NOUN
eurjchem-1512	14	24	nt	not	PART
eurjchem-1512	14	25	of	of	ADP
eurjchem-1512	14	26	pharmaceutic	pharmaceutic	NOUN
eurjchem-1512	14	27	of	of	ADP
eurjchem-1512	14	28	engineering	engineering	NOUN
eurjchem-1512	14	29	and	and	CCONJ
eurjchem-1512	14	30	address	address	NOUN
eurjchem-1512	14	31	:	:	PUNCT
eurjchem-1512	14	32	zarifesibe	zarifesibe	PROPN
eurjchem-1512	14	33	abstract	abstract	VERB
eurjchem-1512	14	34	the	the	DET
eurjchem-1512	14	35	crystal	crystal	NOUN
eurjchem-1512	14	36	an	an	DET
eurjchem-1512	14	37	indole	indole	NOUN
eurjchem-1512	14	38	(	(	PUNCT
eurjchem-1512	14	39	i	i	NOUN
eurjchem-1512	14	40	)	)	PUNCT
eurjchem-1512	14	41	has	have	AUX
eurjchem-1512	14	42	compound	compound	VERB
eurjchem-1512	14	43	i	i	PRON
eurjchem-1512	14	44	in	in	ADP
eurjchem-1512	14	45	(	(	PUNCT
eurjchem-1512	14	46	dft	dft	NOUN
eurjchem-1512	14	47	)	)	PUNCT
eurjchem-1512	14	48	with	with	ADP
eurjchem-1512	14	49	b3	b3	PROPN
eurjchem-1512	14	50	addition	addition	NOUN
eurjchem-1512	14	51	,	,	PUNCT
eurjchem-1512	14	52	densi	densi	NOUN
eurjchem-1512	14	53	map	map	NOUN
eurjchem-1512	14	54	,	,	PUNCT
eurjchem-1512	14	55	frontier	frontier	NOUN
eurjchem-1512	14	56	chemical	chemical	NOUN
eurjchem-1512	14	57	reacti	reacti	NOUN
eurjchem-1512	14	58	cite	cite	VERB
eurjchem-1512	14	59	this	this	PRON
eurjchem-1512	14	60	:	:	PUNCT
eurjchem-1512	14	61	eur	eur	PROPN
eurjchem-1512	14	62	.	.	PUNCT
eurjchem-1512	15	1	j	j	PROPN
eurjchem-1512	15	2	ed	ed	NOUN
eurjchem-1512	15	3	into	into	ADP
eurjchem-1512	15	4	at	at	ADV
eurjchem-1512	15	5	least	least	ADJ
eurjchem-1512	15	6	rs	rs	ADJ
eurjchem-1512	15	7	.	.	PUNCT
eurjchem-1512	16	1	to	to	ADP
eurjchem-1512	16	2	date	date	NOUN
eurjchem-1512	16	3	,	,	PUNCT
eurjchem-1512	16	4	th	th	X
eurjchem-1512	16	5	cterized	cterize	VERB
eurjchem-1512	16	6	becau	becau	NOUN
eurjchem-1512	16	7	ailability	ailability	NOUN
eurjchem-1512	16	8	of	of	ADP
eurjchem-1512	16	9	sele	sele	PROPN
eurjchem-1512	16	10	tor	tor	NOUN
eurjchem-1512	16	11	with	with	ADP
eurjchem-1512	16	12	two	two	NUM
eurjchem-1512	16	13	t	t	NOUN
eurjchem-1512	16	14	been	be	AUX
eurjchem-1512	16	15	purified	purify	VERB
eurjchem-1512	16	16	ouse	ouse	PROPN
eurjchem-1512	16	17	,	,	PUNCT
eurjchem-1512	16	18	rat	rat	NOUN
eurjchem-1512	16	19	,	,	PUNCT
eurjchem-1512	16	20	guine	guine	NOUN
eurjchem-1512	16	21	h	h	PROPN
eurjchem-1512	16	22	σ	σ	PROPN
eurjchem-1512	16	23	receptors	receptor	NOUN
eurjchem-1512	16	24	a	a	DET
eurjchem-1512	16	25	otics	otic	NOUN
eurjchem-1512	17	1	[	[	X
eurjchem-1512	17	2	8,9	8,9	NUM
eurjchem-1512	17	3	]	]	PUNCT
eurjchem-1512	17	4	,	,	PUNCT
eurjchem-1512	17	5	ant	ant	ADJ
eurjchem-1512	17	6	13	13	NUM
eurjchem-1512	17	7	]	]	PUNCT
eurjchem-1512	17	8	,	,	PUNCT
eurjchem-1512	17	9	and	and	CCONJ
eurjchem-1512	17	10	antitu	antitu	PROPN
eurjchem-1512	17	11	d	d	PROPN
eurjchem-1512	17	12	σ2	σ2	PROPN
eurjchem-1512	17	13	agonists	agonists	PROPN
eurjchem-1512	17	14	ugs	ug	NOUN
eurjchem-1512	17	15	for	for	ADP
eurjchem-1512	17	16	treatme	treatme	NOUN
eurjchem-1512	17	17	ychiatric	ychiatric	ADJ
eurjchem-1512	17	18	disor	disor	NOUN
eurjchem-1512	17	19	ders	der	NOUN
eurjchem-1512	17	20	,	,	PUNCT
eurjchem-1512	17	21	dyskinesia	dyskinesia	NOUN
eurjchem-1512	17	22	antipsychotic	antipsychotic	ADJ
eurjchem-1512	17	23	d	d	PROPN
eurjchem-1512	17	24	rties	rtie	NOUN
eurjchem-1512	17	25	of	of	ADP
eurjchem-1512	17	26	the	the	DET
eurjchem-1512	17	27	chem	chem	NOUN
eurjchem-1512	17	28	inciples	inciple	NOUN
eurjchem-1512	17	29	by	by	ADP
eurjchem-1512	17	30	va	va	PROPN
eurjchem-1512	17	31	ecent	ecent	PROPN
eurjchem-1512	17	32	advance	advance	NOUN
eurjchem-1512	17	33	ossible	ossible	ADJ
eurjchem-1512	17	34	to	to	ADP
eurjchem-1512	17	35	corr	corr	PROPN
eurjchem-1512	17	36	olecules	olecule	NOUN
eurjchem-1512	17	37	by	by	ADP
eurjchem-1512	17	38	va	va	NOUN
eurjchem-1512	17	39	nal	nal	PROPN
eurjchem-1512	17	40	of	of	ADP
eurjchem-1512	17	41	chemistry	chemistry	NOUN
eurjchem-1512	17	42	ean	ean	NOUN
eurjchem-1512	17	43	journal	journal	NOUN
eurjchem-1512	17	44	of	of	ADP
eurjchem-1512	17	45	ch	ch	PROPN
eurjchem-1512	17	46	2017	2017	NUM
eurjchem-1512	17	47	atlanta	atlanta	PROPN
eurjchem-1512	17	48	pub	pub	NOUN
eurjchem-1512	17	49	g/10.5155	g/10.5155	NOUN
eurjchem-1512	17	50	/	/	SYM
eurjchem-1512	17	51	eurjche	eurjche	NOUN
eurjchem-1512	17	52	ournal	ournal	ADJ
eurjchem-1512	17	53	bpage	bpage	NOUN
eurjchem-1512	17	54	:	:	PUNCT
eurjchem-1512	17	55	www	www	PROPN
eurjchem-1512	17	56	.	.	PROPN
eurjchem-1512	17	57	nd	nd	PROPN
eurjchem-1512	17	58	x‐ray	x‐ray	ADJ
eurjchem-1512	17	59	)	)	PUNCT
eurjchem-1512	17	60	piperazi	piperazi	NOUN
eurjchem-1512	17	61	köksal	köksal	NOUN
eurjchem-1512	17	62	2	2	NUM
eurjchem-1512	17	63	t	t	NOUN
eurjchem-1512	17	64	of	of	ADP
eurjchem-1512	17	65	energy	energy	NOUN
eurjchem-1512	17	66	systems	system	NOUN
eurjchem-1512	17	67	cal	cal	VERB
eurjchem-1512	17	68	chemistry	chemistry	NOUN
eurjchem-1512	17	69	,	,	PUNCT
eurjchem-1512	17	70	3475	3475	NUM
eurjchem-1512	17	71	architectures	architecture	NOUN
eurjchem-1512	17	72	,	,	PUNCT
eurjchem-1512	17	73	dep	dep	PROPN
eurjchem-1512	17	74	el@sinop.edu.tr	el@sinop.edu.tr	PROPN
eurjchem-1512	17	75	(	(	PUNCT
eurjchem-1512	17	76	z.s	z.s	NOUN
eurjchem-1512	17	77	nd	nd	ADV
eurjchem-1512	17	78	molecular	molecular	ADJ
eurjchem-1512	17	79	str	str	NOUN
eurjchem-1512	17	80	been	be	AUX
eurjchem-1512	17	81	determine	determine	NOUN
eurjchem-1512	17	82	n	n	ADP
eurjchem-1512	17	83	the	the	DET
eurjchem-1512	17	84	ground	ground	NOUN
eurjchem-1512	17	85	sta	sta	NOUN
eurjchem-1512	17	86	3lyp/6‐31g(d	3lyp/6‐31g(d	PROPN
eurjchem-1512	17	87	,	,	PUNCT
eurjchem-1512	17	88	p	p	PROPN
eurjchem-1512	17	89	ity	ity	PROPN
eurjchem-1512	17	90	functional	functional	ADJ
eurjchem-1512	17	91	ca	can	AUX
eurjchem-1512	17	92	molecular	molecular	ADJ
eurjchem-1512	17	93	orbi	orbi	NOUN
eurjchem-1512	17	94	ivity	ivity	NOUN
eurjchem-1512	17	95	descriptors	descriptor	VERB
eurjchem-1512	17	96	j.	j.	PROPN
eurjchem-1512	17	97	chem	chem	PROPN
eurjchem-1512	17	98	.	.	PUNCT
eurjchem-1512	18	1	2017	2017	NUM
eurjchem-1512	18	2	,	,	PUNCT
eurjchem-1512	18	3	8	8	NUM
eurjchem-1512	18	4	(	(	PUNCT
eurjchem-1512	18	5	t	t	PROPN
eurjchem-1512	18	6	two	two	NUM
eurjchem-1512	18	7	he	he	PROPN
eurjchem-1512	18	8	σ1	σ1	PROPN
eurjchem-1512	18	9	se	se	X
eurjchem-1512	18	10	of	of	ADP
eurjchem-1512	18	11	ective	ective	ADJ
eurjchem-1512	18	12	trans‐	trans‐	PROPN
eurjchem-1512	18	13	and	and	CCONJ
eurjchem-1512	18	14	ea	ea	NUM
eurjchem-1512	18	15	pig	pig	NOUN
eurjchem-1512	18	16	are	be	AUX
eurjchem-1512	18	17	of	of	ADP
eurjchem-1512	18	18	tidep‐	tidep‐	ADJ
eurjchem-1512	18	19	umor	umor	PROPN
eurjchem-1512	18	20	and	and	CCONJ
eurjchem-1512	18	21	ent	ent	NOUN
eurjchem-1512	18	22	of	of	ADP
eurjchem-1512	18	23	rders	rder	NOUN
eurjchem-1512	18	24	,	,	PUNCT
eurjchem-1512	18	25	a	a	PRON
eurjchem-1512	18	26	and	and	CCONJ
eurjchem-1512	18	27	drugs	drug	NOUN
eurjchem-1512	18	28	,	,	PUNCT
eurjchem-1512	18	29	mical	mical	ADJ
eurjchem-1512	18	30	arious	arious	ADJ
eurjchem-1512	18	31	es	es	NOUN
eurjchem-1512	18	32	in	in	ADP
eurjchem-1512	18	33	rectly	rectly	ADV
eurjchem-1512	18	34	arious	arious	ADJ
eurjchem-1512	18	35	d	d	PROPN
eurjchem-1512	18	36	calcu	calcu	NOUN
eurjchem-1512	18	37	case	case	NOUN
eurjchem-1512	18	38	agre	agre	PROPN
eurjchem-1512	18	39	pred	pred	PROPN
eurjchem-1512	18	40	stru	stru	PROPN
eurjchem-1512	18	41	ioniz	ioniz	PROPN
eurjchem-1512	18	42	path	path	PROPN
eurjchem-1512	18	43	i	i	PRON
eurjchem-1512	18	44	sigm	sigm	PROPN
eurjchem-1512	18	45	indo	indo	NOUN
eurjchem-1512	18	46	in	in	ADP
eurjchem-1512	18	47	s	s	PROPN
eurjchem-1512	18	48	logra	logra	NOUN
eurjchem-1512	18	49	have	have	VERB
eurjchem-1512	18	50	mole	mole	NOUN
eurjchem-1512	18	51	yl]pr	yl]pr	NOUN
eurjchem-1512	18	52	been	be	AUX
eurjchem-1512	18	53	dens	dens	ADP
eurjchem-1512	18	54	elect	elect	NOUN
eurjchem-1512	18	55	mole	mole	NOUN
eurjchem-1512	18	56	reac	reac	NOUN
eurjchem-1512	18	57	31	31	NUM
eurjchem-1512	18	58	g	g	NOUN
eurjchem-1512	18	59	8	8	NUM
eurjchem-1512	18	60	(	(	PUNCT
eurjchem-1512	18	61	1	1	NUM
eurjchem-1512	18	62	)	)	PUNCT
eurjchem-1512	18	63	(	(	PUNCT
eurjchem-1512	18	64	2017	2017	NUM
eurjchem-1512	18	65	)	)	PUNCT
eurjchem-1512	18	66	1‐7	1‐7	NOUN
eurjchem-1512	18	67	hemistry	hemistry	NOUN
eurjchem-1512	18	68	lishing	lishe	VERB
eurjchem-1512	18	69	house	house	PROPN
eurjchem-1512	18	70	llc	llc	PROPN
eurjchem-1512	18	71	em.8.1.1	em.8.1.1	PROPN
eurjchem-1512	18	72	-	-	PUNCT
eurjchem-1512	18	73	7.1512	7.1512	NUM
eurjchem-1512	18	74	of	of	ADP
eurjchem-1512	18	75	che	che	X
eurjchem-1512	18	76	eurjchem.com	eurjchem.com	X
eurjchem-1512	18	77	studies	study	NOUN
eurjchem-1512	18	78	o	o	PROPN
eurjchem-1512	18	79	in‐1‐yl]pr	in‐1‐yl]pr	X
eurjchem-1512	18	80	s	s	AUX
eurjchem-1512	18	81	engineering	engineering	NOUN
eurjchem-1512	18	82	,	,	PUNCT
eurjchem-1512	18	83	5700	5700	NUM
eurjchem-1512	18	84	55	55	NUM
eurjchem-1512	18	85	,	,	PUNCT
eurjchem-1512	18	86	kayışdağı	kayışdağı	PROPN
eurjchem-1512	18	87	,	,	PUNCT
eurjchem-1512	18	88	i̇stan	i̇stan	PROPN
eurjchem-1512	18	89	partment	partment	NOUN
eurjchem-1512	18	90	of	of	ADP
eurjchem-1512	18	91	energy	energy	NOUN
eurjchem-1512	18	92	s.	s.	PROPN
eurjchem-1512	18	93	şahin	şahin	PROPN
eurjchem-1512	18	94	)	)	PUNCT
eurjchem-1512	18	95	.	.	PUNCT
eurjchem-1512	19	1	ructure	ructure	NOUN
eurjchem-1512	19	2	of	of	ADP
eurjchem-1512	19	3	1‐{3‐	1‐{3‐	NUM
eurjchem-1512	19	4	ed	ed	NOUN
eurjchem-1512	19	5	by	by	ADP
eurjchem-1512	19	6	single‐cry	single‐cry	NOUN
eurjchem-1512	19	7	ate	ate	NOUN
eurjchem-1512	19	8	has	have	AUX
eurjchem-1512	19	9	been	be	AUX
eurjchem-1512	19	10	ca	ca	NOUN
eurjchem-1512	19	11	p	p	NOUN
eurjchem-1512	19	12	)	)	PUNCT
eurjchem-1512	19	13	basis	basis	NOUN
eurjchem-1512	19	14	set	set	NOUN
eurjchem-1512	19	15	and	and	CCONJ
eurjchem-1512	19	16	alculations	alculation	NOUN
eurjchem-1512	19	17	of	of	ADP
eurjchem-1512	19	18	th	th	NUM
eurjchem-1512	19	19	itals	ital	NOUN
eurjchem-1512	19	20	,	,	PUNCT
eurjchem-1512	19	21	atomic	atomic	ADJ
eurjchem-1512	19	22	ch	ch	NOUN
eurjchem-1512	19	23	s	s	PROPN
eurjchem-1512	19	24	of	of	ADP
eurjchem-1512	19	25	compound	compound	NOUN
eurjchem-1512	20	1	i	i	PRON
eurjchem-1512	20	2	(	(	PUNCT
eurjchem-1512	20	3	1	1	NUM
eurjchem-1512	20	4	)	)	PUNCT
eurjchem-1512	20	5	,	,	PUNCT
eurjchem-1512	20	6	1‐7	1‐7	NUM
eurjchem-1512	20	7	density	density	NOUN
eurjchem-1512	20	8	functio	functio	NOUN
eurjchem-1512	20	9	ulations	ulation	NOUN
eurjchem-1512	20	10	in	in	ADP
eurjchem-1512	20	11	theo	theo	PROPN
eurjchem-1512	20	12	es	es	ADP
eurjchem-1512	20	13	the	the	DET
eurjchem-1512	20	14	results	result	NOUN
eurjchem-1512	20	15	o	o	NOUN
eurjchem-1512	20	16	eed	eed	VERB
eurjchem-1512	20	17	quite	quite	ADV
eurjchem-1512	20	18	sati	sati	NOUN
eurjchem-1512	20	19	dicts	dict	NOUN
eurjchem-1512	20	20	a	a	DET
eurjchem-1512	20	21	great	great	ADJ
eurjchem-1512	20	22	v	v	NOUN
eurjchem-1512	20	23	ctures	cture	NOUN
eurjchem-1512	20	24	,	,	PUNCT
eurjchem-1512	20	25	vibrati	vibrati	NOUN
eurjchem-1512	20	26	zation	zation	NOUN
eurjchem-1512	20	27	energies	energy	NOUN
eurjchem-1512	20	28	hs	hs	PROPN
eurjchem-1512	20	29	,	,	PUNCT
eurjchem-1512	20	30	etc	etc	X
eurjchem-1512	20	31	.	.	X
eurjchem-1512	21	1	in	in	ADP
eurjchem-1512	21	2	order	order	NOUN
eurjchem-1512	21	3	to	to	PART
eurjchem-1512	21	4	inv	inv	VERB
eurjchem-1512	21	5	ma	ma	PROPN
eurjchem-1512	21	6	(	(	PUNCT
eurjchem-1512	21	7	σ	σ	PROPN
eurjchem-1512	21	8	)	)	PUNCT
eurjchem-1512	21	9	receptor	receptor	NOUN
eurjchem-1512	21	10	ole	ole	NOUN
eurjchem-1512	21	11	scaffolds	scaffold	NOUN
eurjchem-1512	21	12	we	we	PRON
eurjchem-1512	21	13	pide	pide	VERB
eurjchem-1512	21	14	of	of	ADP
eurjchem-1512	21	15	its	its	PRON
eurjchem-1512	21	16	imp	imp	NOUN
eurjchem-1512	21	17	aphy	aphy	NOUN
eurjchem-1512	21	18	and	and	CCONJ
eurjchem-1512	21	19	theo	theo	PROPN
eurjchem-1512	21	20	e	e	AUX
eurjchem-1512	21	21	not	not	PART
eurjchem-1512	21	22	been	be	AUX
eurjchem-1512	21	23	inve	inve	ADV
eurjchem-1512	21	24	ecular	ecular	ADJ
eurjchem-1512	21	25	structur	structur	NOUN
eurjchem-1512	21	26	ropyl}‐1h‐indo	ropyl}‐1h‐indo	VERB
eurjchem-1512	21	27	n	n	CCONJ
eurjchem-1512	21	28	determined	determine	VERB
eurjchem-1512	21	29	b	b	NUM
eurjchem-1512	21	30	sity	sity	NOUN
eurjchem-1512	21	31	functional	functional	ADJ
eurjchem-1512	21	32	trostatic	trostatic	ADJ
eurjchem-1512	21	33	poten	poten	ADJ
eurjchem-1512	21	34	ecular	ecular	ADJ
eurjchem-1512	21	35	orbitals	orbital	NOUN
eurjchem-1512	21	36	ctivity	ctivity	NOUN
eurjchem-1512	21	37	descripto	descripto	VERB
eurjchem-1512	21	38	(	(	PUNCT
eurjchem-1512	21	39	d	d	NOUN
eurjchem-1512	21	40	,	,	PUNCT
eurjchem-1512	21	41	p	p	NOUN
eurjchem-1512	21	42	)	)	PUNCT
eurjchem-1512	21	43	level	level	NOUN
eurjchem-1512	21	44	of	of	ADP
eurjchem-1512	21	45	th	th	NUM
eurjchem-1512	21	46	7	7	NUM
eurjchem-1512	21	47	c	c	NOUN
eurjchem-1512	21	48	‐	‐	ADP
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eurjchem-1512	21	50	rights	right	NOUN
eurjchem-1512	21	51	rese	rese	PROPN
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eurjchem-1512	21	54	n	n	ADP
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eurjchem-1512	21	56	ropyl}‐1h	ropyl}‐1h	NOUN
eurjchem-1512	21	57	00	00	NUM
eurjchem-1512	21	58	,	,	PUNCT
eurjchem-1512	21	59	sinop	sinop	NOUN
eurjchem-1512	21	60	,	,	PUNCT
eurjchem-1512	21	61	turkey	turkey	PROPN
eurjchem-1512	21	62	bul	bul	PROPN
eurjchem-1512	21	63	,	,	PUNCT
eurjchem-1512	21	64	turkey	turkey	PROPN
eurjchem-1512	21	65	systems	system	NOUN
eurjchem-1512	21	66	engineeri	engineeri	NOUN
eurjchem-1512	22	1	[	[	X
eurjchem-1512	22	2	4‐(4‐fluorophe	4‐(4‐fluorophe	NUM
eurjchem-1512	22	3	ystal	ystal	NOUN
eurjchem-1512	22	4	x‐ray	x‐ray	PROPN
eurjchem-1512	22	5	diffr	diffr	NOUN
eurjchem-1512	22	6	alculated	alculate	VERB
eurjchem-1512	22	7	using	use	VERB
eurjchem-1512	22	8	t	t	PROPN
eurjchem-1512	22	9	d	d	PROPN
eurjchem-1512	22	10	compared	compare	VERB
eurjchem-1512	22	11	wi	wi	PROPN
eurjchem-1512	22	12	he	he	PRON
eurjchem-1512	22	13	structure	structure	NOUN
eurjchem-1512	22	14	,	,	PUNCT
eurjchem-1512	22	15	mo	mo	PROPN
eurjchem-1512	22	16	harges	harge	NOUN
eurjchem-1512	22	17	,	,	PUNCT
eurjchem-1512	22	18	thermod	thermod	PROPN
eurjchem-1512	22	19	were	be	AUX
eurjchem-1512	22	20	performed	perform	VERB
eurjchem-1512	22	21	onal	onal	ADJ
eurjchem-1512	22	22	theory	theory	NOUN
eurjchem-1512	22	23	(	(	PUNCT
eurjchem-1512	22	24	df	df	PROPN
eurjchem-1512	22	25	oretical	oretical	ADJ
eurjchem-1512	22	26	modeli	modeli	PROPN
eurjchem-1512	22	27	of	of	ADP
eurjchem-1512	22	28	dft	dft	PROPN
eurjchem-1512	22	29	calculat	calculat	PROPN
eurjchem-1512	22	30	isfactorily	isfactorily	ADV
eurjchem-1512	22	31	wit	wit	ADJ
eurjchem-1512	22	32	variety	variety	NOUN
eurjchem-1512	22	33	of	of	ADP
eurjchem-1512	22	34	mole	mole	NOUN
eurjchem-1512	22	35	ional	ional	ADJ
eurjchem-1512	22	36	frequenc	frequenc	PROPN
eurjchem-1512	22	37	s	s	PROPN
eurjchem-1512	22	38	,	,	PUNCT
eurjchem-1512	22	39	electric	electric	ADJ
eurjchem-1512	22	40	and	and	CCONJ
eurjchem-1512	22	41	m	m	VERB
eurjchem-1512	22	42	vestigate	vestigate	VERB
eurjchem-1512	22	43	the	the	DET
eurjchem-1512	22	44	m	m	NOUN
eurjchem-1512	22	45	rs	rs	NOUN
eurjchem-1512	22	46	binding	bind	VERB
eurjchem-1512	22	47	,	,	PUNCT
eurjchem-1512	22	48	a	a	DET
eurjchem-1512	22	49	se	se	PROPN
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eurjchem-1512	22	52	syn	syn	PROPN
eurjchem-1512	22	53	portance	portance	NOUN
eurjchem-1512	22	54	,	,	PUNCT
eurjchem-1512	22	55	men	man	NOUN
eurjchem-1512	22	56	oretical	oretical	ADJ
eurjchem-1512	22	57	calculat	calculat	NOUN
eurjchem-1512	22	58	estigated	estigate	VERB
eurjchem-1512	22	59	so	so	ADV
eurjchem-1512	22	60	far	far	ADV
eurjchem-1512	22	61	.	.	PUNCT
eurjchem-1512	23	1	re	re	VERB
eurjchem-1512	23	2	of	of	ADP
eurjchem-1512	23	3	1‐{3‐[4‐	1‐{3‐[4‐	NUM
eurjchem-1512	23	4	ole	ole	NOUN
eurjchem-1512	23	5	(	(	PUNCT
eurjchem-1512	23	6	i	i	NOUN
eurjchem-1512	23	7	)	)	PUNCT
eurjchem-1512	23	8	,	,	PUNCT
eurjchem-1512	23	9	one	one	NUM
eurjchem-1512	23	10	of	of	ADP
eurjchem-1512	23	11	by	by	ADP
eurjchem-1512	23	12	single‐crysta	single‐crysta	PROPN
eurjchem-1512	23	13	calculations	calculation	NOUN
eurjchem-1512	23	14	o	o	PROPN
eurjchem-1512	23	15	ntial	ntial	ADJ
eurjchem-1512	23	16	,	,	PUNCT
eurjchem-1512	23	17	thermod	thermod	PROPN
eurjchem-1512	23	18	s	s	PROPN
eurjchem-1512	23	19	,	,	PUNCT
eurjchem-1512	23	20	atomic	atomic	ADJ
eurjchem-1512	23	21	cha	cha	NOUN
eurjchem-1512	23	22	ors	or	NOUN
eurjchem-1512	23	23	have	have	AUX
eurjchem-1512	23	24	been	be	AUX
eurjchem-1512	23	25	heory	heory	NOUN
eurjchem-1512	23	26	.	.	PUNCT
eurjchem-1512	24	1	rved	rve	VERB
eurjchem-1512	24	2	‐	‐	NOUN
eurjchem-1512	24	3	printed	print	VERB
eurjchem-1512	24	4	in	in	ADP
eurjchem-1512	24	5	y	y	PROPN
eurjchem-1512	24	6	aceutical	aceutical	ADJ
eurjchem-1512	24	7	h‐indole	h‐indole	PUNCT
eurjchem-1512	24	8	ing	ing	NOUN
eurjchem-1512	24	9	,	,	PUNCT
eurjchem-1512	24	10	57000	57000	NUM
eurjchem-1512	24	11	,	,	PUNCT
eurjchem-1512	24	12	sinop	sinop	NOUN
eurjchem-1512	24	13	,	,	PUNCT
eurjchem-1512	24	14	t	t	PROPN
eurjchem-1512	24	15	nyl)piperazin‐1	nyl)piperazin‐1	ADJ
eurjchem-1512	24	16	action	action	NOUN
eurjchem-1512	24	17	.	.	PUNCT
eurjchem-1512	25	1	molecula	molecula	VERB
eurjchem-1512	25	2	the	the	DET
eurjchem-1512	25	3	density	density	NOUN
eurjchem-1512	25	4	func	func	VERB
eurjchem-1512	25	5	ith	ith	ADP
eurjchem-1512	25	6	the	the	DET
eurjchem-1512	25	7	experim	experim	NOUN
eurjchem-1512	25	8	olecular	olecular	ADJ
eurjchem-1512	25	9	electro	electro	ADJ
eurjchem-1512	25	10	dynamic	dynamic	ADJ
eurjchem-1512	25	11	functio	functio	NOUN
eurjchem-1512	25	12	d.	d.	PROPN
eurjchem-1512	25	13	ft	ft	PROPN
eurjchem-1512	25	14	)	)	PUNCT
eurjchem-1512	25	15	has	have	AUX
eurjchem-1512	25	16	been	be	AUX
eurjchem-1512	25	17	ve	ve	NOUN
eurjchem-1512	25	18	ing	ing	ADJ
eurjchem-1512	25	19	since	since	SCONJ
eurjchem-1512	25	20	the	the	DET
eurjchem-1512	25	21	19	19	NUM
eurjchem-1512	25	22	tions	tion	NOUN
eurjchem-1512	25	23	for	for	ADP
eurjchem-1512	25	24	solid‐	solid‐	PROPN
eurjchem-1512	25	25	h	h	PROPN
eurjchem-1512	25	26	experimenta	experimenta	PROPN
eurjchem-1512	25	27	ecular	ecular	ADJ
eurjchem-1512	25	28	properti	properti	NOUN
eurjchem-1512	25	29	cies	cie	NOUN
eurjchem-1512	25	30	,	,	PUNCT
eurjchem-1512	25	31	atomizat	atomizat	VERB
eurjchem-1512	25	32	magnetic	magnetic	ADJ
eurjchem-1512	25	33	prope	prope	NOUN
eurjchem-1512	25	34	olecular	olecular	ADJ
eurjchem-1512	25	35	featur	featur	ADJ
eurjchem-1512	25	36	eries	erie	NOUN
eurjchem-1512	25	37	of	of	ADP
eurjchem-1512	25	38	compou	compou	NOUN
eurjchem-1512	25	39	nthesized	nthesize	VERB
eurjchem-1512	25	40	and	and	CCONJ
eurjchem-1512	25	41	d	d	NOUN
eurjchem-1512	25	42	tioned	tione	VERB
eurjchem-1512	25	43	above	above	ADV
eurjchem-1512	25	44	,	,	PUNCT
eurjchem-1512	25	45	tions	tion	NOUN
eurjchem-1512	25	46	of	of	ADP
eurjchem-1512	25	47	the	the	DET
eurjchem-1512	25	48	ti	ti	NOUN
eurjchem-1512	25	49	in	in	ADP
eurjchem-1512	25	50	this	this	DET
eurjchem-1512	25	51	work	work	NOUN
eurjchem-1512	25	52	,	,	PUNCT
eurjchem-1512	25	53	t	t	PROPN
eurjchem-1512	25	54	(	(	PUNCT
eurjchem-1512	25	55	4‐fluoropheny	4‐fluoropheny	NUM
eurjchem-1512	25	56	the	the	DET
eurjchem-1512	25	57	those	those	DET
eurjchem-1512	25	58	com	com	NOUN
eurjchem-1512	25	59	al	al	PROPN
eurjchem-1512	25	60	x‐ray	x‐ray	PROPN
eurjchem-1512	25	61	diffrac	diffrac	PROPN
eurjchem-1512	25	62	of	of	ADP
eurjchem-1512	25	63	the	the	DET
eurjchem-1512	25	64	structu	structu	ADJ
eurjchem-1512	25	65	dynamic	dynamic	ADJ
eurjchem-1512	25	66	funct	funct	ADJ
eurjchem-1512	25	67	arges	arge	NOUN
eurjchem-1512	25	68	and	and	CCONJ
eurjchem-1512	25	69	glo	glo	PROPN
eurjchem-1512	25	70	performed	perform	VERB
eurjchem-1512	25	71	at	at	ADP
eurjchem-1512	25	72	the	the	DET
eurjchem-1512	25	73	usa	usa	PROPN
eurjchem-1512	25	74	turkey	turkey	PROPN
eurjchem-1512	25	75	.	.	PUNCT
eurjchem-1512	26	1	‐yl]propyl}‐1h‐	‐yl]propyl}‐1h‐	PROPN
eurjchem-1512	26	2	ar	ar	NOUN
eurjchem-1512	26	3	geometry	geometry	NOUN
eurjchem-1512	26	4	of	of	ADP
eurjchem-1512	26	5	ctional	ctional	ADJ
eurjchem-1512	26	6	method	method	NOUN
eurjchem-1512	26	7	mental	mental	ADJ
eurjchem-1512	26	8	data	datum	NOUN
eurjchem-1512	26	9	.	.	PUNCT
eurjchem-1512	27	1	in	in	ADP
eurjchem-1512	27	2	static	static	ADJ
eurjchem-1512	27	3	potential	potential	ADJ
eurjchem-1512	27	4	ons	on	NOUN
eurjchem-1512	27	5	and	and	CCONJ
eurjchem-1512	27	6	global	global	ADJ
eurjchem-1512	27	7	ry	ry	NOUN
eurjchem-1512	27	8	popular	popular	ADJ
eurjchem-1512	27	9	for	for	ADP
eurjchem-1512	27	10	970s	970	NOUN
eurjchem-1512	27	11	.	.	PUNCT
eurjchem-1512	28	1	in	in	ADP
eurjchem-1512	28	2	many	many	ADJ
eurjchem-1512	28	3	‐state	‐state	ADJ
eurjchem-1512	28	4	systems	system	NOUN
eurjchem-1512	28	5	al	al	PROPN
eurjchem-1512	28	6	data	data	PROPN
eurjchem-1512	28	7	.	.	PUNCT
eurjchem-1512	29	1	dft	dft	PROPN
eurjchem-1512	29	2	ies	ies	PROPN
eurjchem-1512	29	3	:	:	PUNCT
eurjchem-1512	29	4	molecular	molecular	ADJ
eurjchem-1512	29	5	tion	tion	NOUN
eurjchem-1512	29	6	energies	energy	NOUN
eurjchem-1512	29	7	,	,	PUNCT
eurjchem-1512	29	8	erties	ertie	NOUN
eurjchem-1512	29	9	,	,	PUNCT
eurjchem-1512	29	10	reaction	reaction	NOUN
eurjchem-1512	29	11	es	es	NOUN
eurjchem-1512	29	12	involved	involve	VERB
eurjchem-1512	29	13	in	in	ADP
eurjchem-1512	29	14	unds	und	NOUN
eurjchem-1512	29	15	based	base	VERB
eurjchem-1512	29	16	on	on	ADP
eurjchem-1512	29	17	discussed	discuss	VERB
eurjchem-1512	29	18	[	[	X
eurjchem-1512	29	19	20	20	NUM
eurjchem-1512	29	20	]	]	PUNCT
eurjchem-1512	29	21	.	.	PUNCT
eurjchem-1512	30	1	x‐ray	x‐ray	PROPN
eurjchem-1512	30	2	crystal‐	crystal‐	PROPN
eurjchem-1512	30	3	tle	tle	NOUN
eurjchem-1512	30	4	compound	compound	VERB
eurjchem-1512	30	5	the	the	DET
eurjchem-1512	30	6	crystal	crystal	NOUN
eurjchem-1512	30	7	and	and	CCONJ
eurjchem-1512	30	8	yl)piperazin‐1‐	yl)piperazin‐1‐	PROPN
eurjchem-1512	30	9	mpounds	mpound	NOUN
eurjchem-1512	30	10	,	,	PUNCT
eurjchem-1512	30	11	has	have	VERB
eurjchem-1512	30	12	ction	ction	NOUN
eurjchem-1512	30	13	.	.	PUNCT
eurjchem-1512	31	1	besides	besides	SCONJ
eurjchem-1512	31	2	,	,	PUNCT
eurjchem-1512	31	3	ure	ure	NOUN
eurjchem-1512	31	4	:	:	PUNCT
eurjchem-1512	31	5	molecular	molecular	ADJ
eurjchem-1512	31	6	ions	ion	NOUN
eurjchem-1512	31	7	,	,	PUNCT
eurjchem-1512	31	8	frontier	frontier	NOUN
eurjchem-1512	31	9	obal	obal	PROPN
eurjchem-1512	31	10	chemical	chemical	VERB
eurjchem-1512	31	11	the	the	DET
eurjchem-1512	31	12	b3lyp/6‐	b3lyp/6‐	NOUN
eurjchem-1512	31	13	2	2	NUM
eurjchem-1512	31	14	şahin	şahin	X
eurjchem-1512	31	15	et	et	PROPN
eurjchem-1512	31	16	al	al	PROPN
eurjchem-1512	31	17	.	.	PUNCT
eurjchem-1512	31	18	/	/	SYM
eurjchem-1512	31	19	european	european	PROPN
eurjchem-1512	31	20	journal	journal	PROPN
eurjchem-1512	31	21	of	of	ADP
eurjchem-1512	31	22	chemistry	chemistry	NOUN
eurjchem-1512	31	23	8	8	NUM
eurjchem-1512	31	24	(	(	PUNCT
eurjchem-1512	31	25	1	1	NUM
eurjchem-1512	31	26	)	)	PUNCT
eurjchem-1512	31	27	(	(	PUNCT
eurjchem-1512	31	28	2017	2017	NUM
eurjchem-1512	31	29	)	)	PUNCT
eurjchem-1512	31	30	1‐7	1‐7	NOUN
eurjchem-1512	31	31	table	table	NOUN
eurjchem-1512	31	32	1	1	NUM
eurjchem-1512	31	33	.	.	PUNCT
eurjchem-1512	32	1	crystal	crystal	NOUN
eurjchem-1512	32	2	data	datum	NOUN
eurjchem-1512	32	3	and	and	CCONJ
eurjchem-1512	32	4	structure	structure	NOUN
eurjchem-1512	32	5	refinement	refinement	NOUN
eurjchem-1512	32	6	for	for	ADP
eurjchem-1512	32	7	compound	compound	NOUN
eurjchem-1512	32	8	i.	i.	PROPN
eurjchem-1512	32	9	empirical	empirical	ADJ
eurjchem-1512	32	10	formula	formula	NOUN
eurjchem-1512	32	11	c21h24fn3	c21h24fn3	PROPN
eurjchem-1512	32	12	formula	formula	VERB
eurjchem-1512	32	13	weight	weight	NOUN
eurjchem-1512	32	14	337.43	337.43	NUM
eurjchem-1512	32	15	temperature	temperature	NOUN
eurjchem-1512	32	16	/	/	SYM
eurjchem-1512	32	17	k	k	PROPN
eurjchem-1512	32	18	296	296	NUM
eurjchem-1512	32	19	crystal	crystal	NOUN
eurjchem-1512	32	20	system	system	NOUN
eurjchem-1512	32	21	monoclinic	monoclinic	ADJ
eurjchem-1512	32	22	space	space	NOUN
eurjchem-1512	32	23	group	group	NOUN
eurjchem-1512	32	24	p21	p21	PROPN
eurjchem-1512	32	25	/	/	SYM
eurjchem-1512	32	26	c	c	PROPN
eurjchem-1512	32	27	a	a	PROPN
eurjchem-1512	32	28	/	/	SYM
eurjchem-1512	32	29	å	å	PROPN
eurjchem-1512	32	30	17.6087(11	17.6087(11	NUM
eurjchem-1512	32	31	)	)	PUNCT
eurjchem-1512	32	32	b	b	NOUN
eurjchem-1512	32	33	/	/	SYM
eurjchem-1512	32	34	å	å	PROPN
eurjchem-1512	32	35	5.9840(2	5.9840(2	NUM
eurjchem-1512	32	36	)	)	PUNCT
eurjchem-1512	32	37	c	c	PROPN
eurjchem-1512	32	38	/	/	SYM
eurjchem-1512	32	39	å	å	PROPN
eurjchem-1512	32	40	21.6813(16	21.6813(16	NUM
eurjchem-1512	32	41	)	)	PUNCT
eurjchem-1512	32	42	α/	α/	NOUN
eurjchem-1512	32	43	°	°	NOUN
eurjchem-1512	32	44	90.00	90.00	NUM
eurjchem-1512	32	45	β/	β/	NOUN
eurjchem-1512	32	46	°	°	PART
eurjchem-1512	32	47	126.496(4	126.496(4	NOUN
eurjchem-1512	32	48	)	)	PUNCT
eurjchem-1512	32	49	γ/	γ/	NOUN
eurjchem-1512	33	1	°	°	NOUN
eurjchem-1512	33	2	90.00	90.00	NUM
eurjchem-1512	33	3	volume	volume	NOUN
eurjchem-1512	33	4	/	/	SYM
eurjchem-1512	33	5	å3	å3	PROPN
eurjchem-1512	33	6	1836.56(19	1836.56(19	PROPN
eurjchem-1512	33	7	)	)	PUNCT
eurjchem-1512	33	8	z	z	NOUN
eurjchem-1512	33	9	4	4	NUM
eurjchem-1512	34	1	ρcalcg	ρcalcg	ADJ
eurjchem-1512	34	2	/	/	SYM
eurjchem-1512	34	3	cm3	cm3	NOUN
eurjchem-1512	34	4	1.220	1.220	NUM
eurjchem-1512	34	5	μ	μ	NUM
eurjchem-1512	34	6	/	/	SYM
eurjchem-1512	34	7	mm‐1	mm‐1	PROPN
eurjchem-1512	34	8	0.080	0.080	NUM
eurjchem-1512	34	9	f(000	f(000	PROPN
eurjchem-1512	34	10	)	)	PUNCT
eurjchem-1512	34	11	720.0	720.0	NUM
eurjchem-1512	34	12	crystal	crystal	NOUN
eurjchem-1512	34	13	size	size	NOUN
eurjchem-1512	34	14	/	/	SYM
eurjchem-1512	34	15	mm3	mm3	NOUN
eurjchem-1512	34	16	0.640	0.640	NUM
eurjchem-1512	34	17	×	×	NOUN
eurjchem-1512	34	18	0.480	0.480	NUM
eurjchem-1512	34	19	×	×	NOUN
eurjchem-1512	34	20	0.260	0.260	NUM
eurjchem-1512	34	21	radiation	radiation	NOUN
eurjchem-1512	34	22	mokα	mokα	NOUN
eurjchem-1512	34	23	(	(	PUNCT
eurjchem-1512	34	24	λ	λ	X
eurjchem-1512	34	25	=	=	SYM
eurjchem-1512	34	26	0.71073	0.71073	NUM
eurjchem-1512	34	27	)	)	PUNCT
eurjchem-1512	34	28	2θ	2θ	NUM
eurjchem-1512	34	29	range	range	VERB
eurjchem-1512	34	30	for	for	ADP
eurjchem-1512	34	31	data	datum	NOUN
eurjchem-1512	34	32	collection/	collection/	NUM
eurjchem-1512	34	33	°	°	NOUN
eurjchem-1512	34	34	2.88	2.88	NUM
eurjchem-1512	34	35	to	to	PART
eurjchem-1512	34	36	52	52	NUM
eurjchem-1512	34	37	index	index	NOUN
eurjchem-1512	34	38	ranges	range	VERB
eurjchem-1512	34	39	‐21	‐21	VERB
eurjchem-1512	34	40	≤	≤	NUM
eurjchem-1512	34	41	h	h	NOUN
eurjchem-1512	34	42	≤	≤	NUM
eurjchem-1512	34	43	21	21	NUM
eurjchem-1512	34	44	,	,	PUNCT
eurjchem-1512	34	45	‐7	‐7	PROPN
eurjchem-1512	34	46	≤	≤	PROPN
eurjchem-1512	35	1	k	k	X
eurjchem-1512	35	2	≤	≤	NUM
eurjchem-1512	35	3	7	7	NUM
eurjchem-1512	35	4	,	,	PUNCT
eurjchem-1512	35	5	‐23	‐23	ADV
eurjchem-1512	35	6	≤	≤	NUM
eurjchem-1512	35	7	l	l	NOUN
eurjchem-1512	35	8	≤	≤	NUM
eurjchem-1512	35	9	26	26	NUM
eurjchem-1512	35	10	reflections	reflection	NOUN
eurjchem-1512	35	11	collected	collect	VERB
eurjchem-1512	35	12	12542	12542	NUM
eurjchem-1512	35	13	independent	independent	ADJ
eurjchem-1512	35	14	reflections	reflection	NOUN
eurjchem-1512	35	15	3619	3619	NUM
eurjchem-1512	36	1	[	[	X
eurjchem-1512	36	2	rint	rint	X
eurjchem-1512	36	3	=	=	SYM
eurjchem-1512	36	4	0.0425	0.0425	NUM
eurjchem-1512	36	5	]	]	PUNCT
eurjchem-1512	36	6	data	data	NOUN
eurjchem-1512	36	7	/	/	SYM
eurjchem-1512	36	8	restraints	restraint	NOUN
eurjchem-1512	36	9	/	/	SYM
eurjchem-1512	36	10	parameters	parameter	NOUN
eurjchem-1512	36	11	3619/2/227	3619/2/227	NUM
eurjchem-1512	36	12	goodness‐of‐fit	goodness‐of‐fit	NOUN
eurjchem-1512	36	13	on	on	ADP
eurjchem-1512	36	14	f2	f2	PROPN
eurjchem-1512	36	15	0.898	0.898	NUM
eurjchem-1512	36	16	final	final	ADJ
eurjchem-1512	36	17	r	r	NOUN
eurjchem-1512	36	18	indexes	index	NOUN
eurjchem-1512	36	19	[	[	X
eurjchem-1512	36	20	i≥2σ	i≥2σ	X
eurjchem-1512	36	21	(	(	PUNCT
eurjchem-1512	36	22	i	i	NOUN
eurjchem-1512	36	23	)	)	PUNCT
eurjchem-1512	36	24	]	]	PUNCT
eurjchem-1512	36	25	r1	r1	NOUN
eurjchem-1512	36	26	=	=	SYM
eurjchem-1512	36	27	0.0447	0.0447	NUM
eurjchem-1512	36	28	,	,	PUNCT
eurjchem-1512	36	29	wr2	wr2	PROPN
eurjchem-1512	36	30	=	=	NOUN
eurjchem-1512	36	31	0.1004	0.1004	NUM
eurjchem-1512	36	32	final	final	ADJ
eurjchem-1512	36	33	r	r	NOUN
eurjchem-1512	36	34	indexes	index	NOUN
eurjchem-1512	36	35	[	[	X
eurjchem-1512	36	36	all	all	DET
eurjchem-1512	36	37	data	datum	NOUN
eurjchem-1512	36	38	]	]	PUNCT
eurjchem-1512	36	39	r1	r1	PROPN
eurjchem-1512	36	40	=	=	PUNCT
eurjchem-1512	36	41	0.1072	0.1072	NUM
eurjchem-1512	36	42	,	,	PUNCT
eurjchem-1512	36	43	wr2	wr2	PROPN
eurjchem-1512	36	44	=	=	SYM
eurjchem-1512	37	1	0.1182	0.1182	NUM
eurjchem-1512	37	2	largest	large	ADJ
eurjchem-1512	37	3	diff	diff	NOUN
eurjchem-1512	37	4	.	.	PUNCT
eurjchem-1512	37	5	peak	peak	PROPN
eurjchem-1512	37	6	/	/	SYM
eurjchem-1512	37	7	hole	hole	NOUN
eurjchem-1512	37	8	/	/	SYM
eurjchem-1512	37	9	e	e	NOUN
eurjchem-1512	37	10	å‐3	å‐3	NOUN
eurjchem-1512	37	11	0.09/‐0.10	0.09/‐0.10	NUM
eurjchem-1512	37	12	2	2	NUM
eurjchem-1512	37	13	.	.	PUNCT
eurjchem-1512	37	14	experimental	experimental	ADJ
eurjchem-1512	37	15	2.1	2.1	NUM
eurjchem-1512	37	16	.	.	PUNCT
eurjchem-1512	38	1	synthesis	synthesis	NOUN
eurjchem-1512	38	2	of	of	ADP
eurjchem-1512	38	3	1‐{3‐[4‐(4‐fluorophenyl)piperazin‐1‐yl	1‐{3‐[4‐(4‐fluorophenyl)piperazin‐1‐yl	NOUN
eurjchem-1512	38	4	]	]	PUNCT
eurjchem-1512	38	5	propyl}‐1h‐indole	propyl}‐1h‐indole	NOUN
eurjchem-1512	38	6	(	(	PUNCT
eurjchem-1512	38	7	i	i	NOUN
eurjchem-1512	38	8	)	)	PUNCT
eurjchem-1512	38	9	to	to	ADP
eurjchem-1512	38	10	a	a	DET
eurjchem-1512	38	11	solution	solution	NOUN
eurjchem-1512	38	12	of	of	ADP
eurjchem-1512	38	13	4‐fluorophenyl	4‐fluorophenyl	NUM
eurjchem-1512	38	14	piperazine	piperazine	NOUN
eurjchem-1512	38	15	(	(	PUNCT
eurjchem-1512	38	16	5	5	NUM
eurjchem-1512	38	17	mmol	mmol	NOUN
eurjchem-1512	38	18	)	)	PUNCT
eurjchem-1512	38	19	in	in	ADP
eurjchem-1512	38	20	10	10	NUM
eurjchem-1512	38	21	ml	ml	NOUN
eurjchem-1512	38	22	of	of	ADP
eurjchem-1512	38	23	acetone	acetone	NOUN
eurjchem-1512	38	24	was	be	AUX
eurjchem-1512	38	25	added	add	VERB
eurjchem-1512	38	26	7.5	7.5	NUM
eurjchem-1512	38	27	ml	ml	NOUN
eurjchem-1512	38	28	of	of	ADP
eurjchem-1512	38	29	a	a	DET
eurjchem-1512	38	30	25	25	NUM
eurjchem-1512	38	31	%	%	NOUN
eurjchem-1512	38	32	solution	solution	NOUN
eurjchem-1512	38	33	sodium	sodium	NOUN
eurjchem-1512	38	34	hydroxide	hydroxide	NOUN
eurjchem-1512	38	35	.	.	PUNCT
eurjchem-1512	39	1	30	30	NUM
eurjchem-1512	39	2	minutes	minute	NOUN
eurjchem-1512	39	3	later	later	ADV
eurjchem-1512	39	4	,	,	PUNCT
eurjchem-1512	39	5	1‐bromo‐3‐chloropropane	1‐bromo‐3‐chloropropane	NUM
eurjchem-1512	39	6	(	(	PUNCT
eurjchem-1512	39	7	5.5	5.5	NUM
eurjchem-1512	39	8	mmol	mmol	NOUN
eurjchem-1512	39	9	)	)	PUNCT
eurjchem-1512	39	10	was	be	AUX
eurjchem-1512	39	11	added	add	VERB
eurjchem-1512	39	12	carefully	carefully	ADV
eurjchem-1512	39	13	to	to	PART
eurjchem-1512	39	14	minimize	minimize	VERB
eurjchem-1512	39	15	its	its	PRON
eurjchem-1512	39	16	mixing	mixing	NOUN
eurjchem-1512	39	17	with	with	ADP
eurjchem-1512	39	18	aqueous	aqueous	ADJ
eurjchem-1512	39	19	layer	layer	NOUN
eurjchem-1512	39	20	.	.	PUNCT
eurjchem-1512	40	1	the	the	DET
eurjchem-1512	40	2	mixture	mixture	NOUN
eurjchem-1512	40	3	was	be	AUX
eurjchem-1512	40	4	stirred	stir	VERB
eurjchem-1512	40	5	slowly	slowly	ADV
eurjchem-1512	40	6	for	for	ADP
eurjchem-1512	40	7	22	22	NUM
eurjchem-1512	40	8	h	h	NOUN
eurjchem-1512	40	9	with	with	ADP
eurjchem-1512	40	10	a	a	DET
eurjchem-1512	40	11	magnetic	magnetic	ADJ
eurjchem-1512	40	12	stirrer	stirrer	NOUN
eurjchem-1512	40	13	.	.	PUNCT
eurjchem-1512	41	1	the	the	DET
eurjchem-1512	41	2	organic	organic	ADJ
eurjchem-1512	41	3	phase	phase	NOUN
eurjchem-1512	41	4	was	be	AUX
eurjchem-1512	41	5	then	then	ADV
eurjchem-1512	41	6	separated	separate	VERB
eurjchem-1512	41	7	and	and	CCONJ
eurjchem-1512	41	8	the	the	DET
eurjchem-1512	41	9	solvent	solvent	NOUN
eurjchem-1512	41	10	was	be	AUX
eurjchem-1512	41	11	removed	remove	VERB
eurjchem-1512	41	12	under	under	ADP
eurjchem-1512	41	13	vacuum	vacuum	NOUN
eurjchem-1512	41	14	.	.	PUNCT
eurjchem-1512	42	1	a	a	DET
eurjchem-1512	42	2	mixture	mixture	NOUN
eurjchem-1512	42	3	of	of	ADP
eurjchem-1512	42	4	indole	indole	NOUN
eurjchem-1512	42	5	(	(	PUNCT
eurjchem-1512	42	6	2.5	2.5	NUM
eurjchem-1512	42	7	mmol	mmol	NOUN
eurjchem-1512	42	8	)	)	PUNCT
eurjchem-1512	42	9	and	and	CCONJ
eurjchem-1512	42	10	87	87	NUM
eurjchem-1512	42	11	%	%	NOUN
eurjchem-1512	42	12	w	w	NOUN
eurjchem-1512	42	13	:	:	PUNCT
eurjchem-1512	42	14	v	v	NUM
eurjchem-1512	42	15	solution	solution	NOUN
eurjchem-1512	42	16	koh	koh	PROPN
eurjchem-1512	42	17	(	(	PUNCT
eurjchem-1512	42	18	7.5	7.5	NUM
eurjchem-1512	42	19	mmol	mmol	NOUN
eurjchem-1512	42	20	)	)	PUNCT
eurjchem-1512	42	21	in	in	ADP
eurjchem-1512	42	22	dmso	dmso	NOUN
eurjchem-1512	42	23	(	(	PUNCT
eurjchem-1512	42	24	30	30	NUM
eurjchem-1512	42	25	ml	ml	NOUN
eurjchem-1512	42	26	)	)	PUNCT
eurjchem-1512	42	27	was	be	AUX
eurjchem-1512	42	28	stirred	stir	VERB
eurjchem-1512	42	29	at	at	ADP
eurjchem-1512	42	30	room	room	NOUN
eurjchem-1512	42	31	temp	temp	NOUN
eurjchem-1512	42	32	.	.	PUNCT
eurjchem-1512	43	1	for	for	ADP
eurjchem-1512	43	2	1	1	NUM
eurjchem-1512	43	3	h.	h.	PROPN
eurjchem-1512	43	4	reaction	reaction	NOUN
eurjchem-1512	43	5	mixture	mixture	NOUN
eurjchem-1512	43	6	was	be	AUX
eurjchem-1512	43	7	cooled	cool	VERB
eurjchem-1512	43	8	in	in	ADP
eurjchem-1512	43	9	ice‐water	ice‐water	NOUN
eurjchem-1512	43	10	bath	bath	NOUN
eurjchem-1512	43	11	to	to	ADP
eurjchem-1512	43	12	0	0	NUM
eurjchem-1512	43	13	°	°	ADP
eurjchem-1512	43	14	c	c	NOUN
eurjchem-1512	43	15	and	and	CCONJ
eurjchem-1512	43	16	1‐(3‐chloropropyl)‐4‐	1‐(3‐chloropropyl)‐4‐	NUM
eurjchem-1512	43	17	(	(	PUNCT
eurjchem-1512	43	18	4‐fluorophenyl)piperazine	4‐fluorophenyl)piperazine	NUM
eurjchem-1512	43	19	in	in	ADP
eurjchem-1512	43	20	dmso	dmso	NOUN
eurjchem-1512	43	21	(	(	PUNCT
eurjchem-1512	43	22	10	10	NUM
eurjchem-1512	43	23	ml	ml	NOUN
eurjchem-1512	43	24	)	)	PUNCT
eurjchem-1512	43	25	was	be	AUX
eurjchem-1512	43	26	added	add	VERB
eurjchem-1512	43	27	dropwise	dropwise	NOUN
eurjchem-1512	43	28	.	.	PUNCT
eurjchem-1512	44	1	the	the	DET
eurjchem-1512	44	2	stirring	stirring	NOUN
eurjchem-1512	44	3	was	be	AUX
eurjchem-1512	44	4	continued	continue	VERB
eurjchem-1512	44	5	at	at	ADP
eurjchem-1512	44	6	room	room	NOUN
eurjchem-1512	44	7	temperature	temperature	NOUN
eurjchem-1512	44	8	for	for	ADP
eurjchem-1512	44	9	20‐30	20‐30	PROPN
eurjchem-1512	44	10	h.	h.	PROPN
eurjchem-1512	44	11	after	after	ADP
eurjchem-1512	44	12	addition	addition	NOUN
eurjchem-1512	44	13	of	of	ADP
eurjchem-1512	44	14	water	water	NOUN
eurjchem-1512	44	15	(	(	PUNCT
eurjchem-1512	44	16	50	50	NUM
eurjchem-1512	44	17	ml	ml	NOUN
eurjchem-1512	44	18	)	)	PUNCT
eurjchem-1512	44	19	and	and	CCONJ
eurjchem-1512	44	20	extraction	extraction	NOUN
eurjchem-1512	44	21	with	with	ADP
eurjchem-1512	44	22	et2o	et2o	PROPN
eurjchem-1512	44	23	,	,	PUNCT
eurjchem-1512	44	24	the	the	DET
eurjchem-1512	44	25	organic	organic	ADJ
eurjchem-1512	44	26	layer	layer	NOUN
eurjchem-1512	44	27	was	be	AUX
eurjchem-1512	44	28	washed	wash	VERB
eurjchem-1512	44	29	with	with	ADP
eurjchem-1512	44	30	water	water	NOUN
eurjchem-1512	44	31	and	and	CCONJ
eurjchem-1512	44	32	dried	dry	VERB
eurjchem-1512	44	33	over	over	ADP
eurjchem-1512	44	34	anhydrous	anhydrous	ADJ
eurjchem-1512	44	35	na2so4	na2so4	NOUN
eurjchem-1512	44	36	.	.	PUNCT
eurjchem-1512	45	1	the	the	DET
eurjchem-1512	45	2	solvent	solvent	NOUN
eurjchem-1512	45	3	was	be	AUX
eurjchem-1512	45	4	evaporated	evaporate	VERB
eurjchem-1512	45	5	and	and	CCONJ
eurjchem-1512	45	6	the	the	DET
eurjchem-1512	45	7	oily	oily	ADJ
eurjchem-1512	45	8	residue	residue	NOUN
eurjchem-1512	45	9	was	be	AUX
eurjchem-1512	45	10	purified	purify	VERB
eurjchem-1512	45	11	by	by	ADP
eurjchem-1512	45	12	column	column	NOUN
eurjchem-1512	45	13	chromatography	chromatography	NOUN
eurjchem-1512	45	14	(	(	PUNCT
eurjchem-1512	45	15	sio2	sio2	PROPN
eurjchem-1512	45	16	,	,	PUNCT
eurjchem-1512	45	17	acoet	acoet	VERB
eurjchem-1512	45	18	:	:	PUNCT
eurjchem-1512	45	19	n‐hexane	n‐hexane	VERB
eurjchem-1512	45	20	,	,	PUNCT
eurjchem-1512	45	21	1:2	1:2	NUM
eurjchem-1512	45	22	)	)	PUNCT
eurjchem-1512	45	23	to	to	PART
eurjchem-1512	45	24	give	give	VERB
eurjchem-1512	45	25	1‐{3‐[4‐(substituted	1‐{3‐[4‐(substituted	PROPN
eurjchem-1512	45	26	phenyl)piperazin‐1‐	phenyl)piperazin‐1‐	ADJ
eurjchem-1512	45	27	yl]propyl}‐1h‐indole	yl]propyl}‐1h‐indole	NOUN
eurjchem-1512	45	28	as	as	ADP
eurjchem-1512	45	29	an	an	DET
eurjchem-1512	45	30	oil	oil	NOUN
eurjchem-1512	45	31	.	.	PUNCT
eurjchem-1512	46	1	these	these	DET
eurjchem-1512	46	2	data	datum	NOUN
eurjchem-1512	46	3	about	about	ADP
eurjchem-1512	46	4	the	the	DET
eurjchem-1512	46	5	compound	compound	NOUN
eurjchem-1512	46	6	were	be	AUX
eurjchem-1512	46	7	published	publish	VERB
eurjchem-1512	46	8	in	in	ADP
eurjchem-1512	46	9	elsewhere	elsewhere	ADV
eurjchem-1512	46	10	[	[	X
eurjchem-1512	46	11	20	20	NUM
eurjchem-1512	46	12	]	]	PUNCT
eurjchem-1512	46	13	.	.	PUNCT
eurjchem-1512	47	1	color	color	NOUN
eurjchem-1512	47	2	:	:	PUNCT
eurjchem-1512	47	3	colorless	colorless	ADJ
eurjchem-1512	47	4	.	.	PUNCT
eurjchem-1512	48	1	yield	yield	NOUN
eurjchem-1512	48	2	:	:	PUNCT
eurjchem-1512	48	3	18	18	NUM
eurjchem-1512	48	4	%	%	NOUN
eurjchem-1512	48	5	.	.	PUNCT
eurjchem-1512	49	1	ft‐ir	ft‐ir	NOUN
eurjchem-1512	49	2	(	(	PUNCT
eurjchem-1512	49	3	kbr	kbr	PROPN
eurjchem-1512	49	4	,	,	PUNCT
eurjchem-1512	49	5			PROPN
eurjchem-1512	49	6	,	,	PUNCT
eurjchem-1512	49	7	cm‐1	cm‐1	PROPN
eurjchem-1512	49	8	):	):	PUNCT
eurjchem-1512	49	9	3022‐2763	3022‐2763	NUM
eurjchem-1512	49	10	(	(	PUNCT
eurjchem-1512	49	11	c‐h	c‐h	NUM
eurjchem-1512	49	12	)	)	PUNCT
eurjchem-1512	49	13	,	,	PUNCT
eurjchem-1512	49	14	1245	1245	NUM
eurjchem-1512	49	15	(	(	PUNCT
eurjchem-1512	49	16	c	c	NOUN
eurjchem-1512	49	17	=	=	SYM
eurjchem-1512	49	18	c	c	NOUN
eurjchem-1512	49	19	)	)	PUNCT
eurjchem-1512	49	20	.	.	PUNCT
eurjchem-1512	50	1	1h	1h	NUM
eurjchem-1512	50	2	nmr	nmr	NOUN
eurjchem-1512	50	3	(	(	PUNCT
eurjchem-1512	50	4	400	400	NUM
eurjchem-1512	50	5	mhz	mhz	NOUN
eurjchem-1512	50	6	,	,	PUNCT
eurjchem-1512	50	7	cdcl3	cdcl3	PROPN
eurjchem-1512	50	8	,	,	PUNCT
eurjchem-1512	50	9	δ	δ	PROPN
eurjchem-1512	50	10	,	,	PUNCT
eurjchem-1512	50	11	ppm	ppm	NUM
eurjchem-1512	50	12	):	):	PUNCT
eurjchem-1512	50	13	6.86‐7.64	6.86‐7.64	NUM
eurjchem-1512	50	14	(	(	PUNCT
eurjchem-1512	50	15	m	m	PROPN
eurjchem-1512	50	16	,	,	PUNCT
eurjchem-1512	50	17	10h	10h	NUM
eurjchem-1512	50	18	,	,	PUNCT
eurjchem-1512	50	19	indole	indole	NOUN
eurjchem-1512	50	20	+	+	CCONJ
eurjchem-1512	50	21	phenyl	phenyl	NOUN
eurjchem-1512	50	22	)	)	PUNCT
eurjchem-1512	50	23	,	,	PUNCT
eurjchem-1512	50	24	4.24	4.24	NUM
eurjchem-1512	50	25	(	(	PUNCT
eurjchem-1512	50	26	t	t	PROPN
eurjchem-1512	50	27	,	,	PUNCT
eurjchem-1512	50	28	2h	2h	NUM
eurjchem-1512	50	29	,	,	PUNCT
eurjchem-1512	50	30	indole	indole	NOUN
eurjchem-1512	50	31	n‐ch2‐ch2‐ch2	n‐ch2‐ch2‐ch2	NOUN
eurjchem-1512	50	32	)	)	PUNCT
eurjchem-1512	50	33	,	,	PUNCT
eurjchem-1512	50	34	3.13	3.13	NUM
eurjchem-1512	50	35	(	(	PUNCT
eurjchem-1512	50	36	t,4h	t,4h	PROPN
eurjchem-1512	50	37	,	,	PUNCT
eurjchem-1512	50	38	piperazine	piperazine	NOUN
eurjchem-1512	50	39	h3	h3	NOUN
eurjchem-1512	50	40	,	,	PUNCT
eurjchem-1512	50	41	h5	h5	PROPN
eurjchem-1512	50	42	)	)	PUNCT
eurjchem-1512	50	43	,	,	PUNCT
eurjchem-1512	50	44	2.57	2.57	NUM
eurjchem-1512	50	45	(	(	PUNCT
eurjchem-1512	50	46	t	t	PROPN
eurjchem-1512	50	47	,	,	PUNCT
eurjchem-1512	50	48	4h	4h	NUM
eurjchem-1512	50	49	,	,	PUNCT
eurjchem-1512	50	50	piperazine	piperazine	ADJ
eurjchem-1512	50	51	h2	h2	PROPN
eurjchem-1512	50	52	,	,	PUNCT
eurjchem-1512	50	53	h6	h6	PROPN
eurjchem-1512	50	54	)	)	PUNCT
eurjchem-1512	50	55	,	,	PUNCT
eurjchem-1512	50	56	2.33	2.33	NUM
eurjchem-1512	50	57	(	(	PUNCT
eurjchem-1512	50	58	t	t	PROPN
eurjchem-1512	50	59	,	,	PUNCT
eurjchem-1512	50	60	2h	2h	NUM
eurjchem-1512	50	61	,	,	PUNCT
eurjchem-1512	50	62	ch2‐ch2‐ch2‐n	ch2‐ch2‐ch2‐n	PROPN
eurjchem-1512	50	63	piperazine	piperazine	NOUN
eurjchem-1512	50	64	)	)	PUNCT
eurjchem-1512	50	65	,	,	PUNCT
eurjchem-1512	50	66	2.03	2.03	NUM
eurjchem-1512	50	67	(	(	PUNCT
eurjchem-1512	50	68	q	q	NOUN
eurjchem-1512	50	69	,	,	PUNCT
eurjchem-1512	50	70	2h	2h	NUM
eurjchem-1512	50	71	,	,	PUNCT
eurjchem-1512	50	72	ch2‐ch2‐ch2	ch2‐ch2‐ch2	ADJ
eurjchem-1512	50	73	)	)	PUNCT
eurjchem-1512	50	74	.	.	PUNCT
eurjchem-1512	51	1	13c	13c	NOUN
eurjchem-1512	51	2	nmr	nmr	NOUN
eurjchem-1512	51	3	(	(	PUNCT
eurjchem-1512	51	4	100	100	NUM
eurjchem-1512	51	5	mhz	mhz	NOUN
eurjchem-1512	51	6	,	,	PUNCT
eurjchem-1512	51	7	cdcl3	cdcl3	PROPN
eurjchem-1512	51	8	,	,	PUNCT
eurjchem-1512	51	9	δ	δ	PROPN
eurjchem-1512	51	10	,	,	PUNCT
eurjchem-1512	51	11	ppm	ppm	NOUN
eurjchem-1512	51	12	):	):	PUNCT
eurjchem-1512	51	13	158.79	158.79	NUM
eurjchem-1512	51	14	,	,	PUNCT
eurjchem-1512	51	15	155.45	155.45	NUM
eurjchem-1512	51	16	,	,	PUNCT
eurjchem-1512	51	17	148.62	148.62	NUM
eurjchem-1512	51	18	,	,	PUNCT
eurjchem-1512	51	19	136.40	136.40	NUM
eurjchem-1512	51	20	,	,	PUNCT
eurjchem-1512	51	21	129.31	129.31	NUM
eurjchem-1512	51	22	,	,	PUNCT
eurjchem-1512	51	23	128.73	128.73	NUM
eurjchem-1512	51	24	,	,	PUNCT
eurjchem-1512	51	25	121.57	121.57	NUM
eurjchem-1512	51	26	,	,	PUNCT
eurjchem-1512	51	27	119.49	119.49	NUM
eurjchem-1512	51	28	,	,	PUNCT
eurjchem-1512	51	29	117.70	117.70	NUM
eurjchem-1512	51	30	,	,	PUNCT
eurjchem-1512	51	31	117.64	117.64	NUM
eurjchem-1512	51	32	,	,	PUNCT
eurjchem-1512	51	33	116.01	116.01	NUM
eurjchem-1512	51	34	,	,	PUNCT
eurjchem-1512	51	35	115.79	115.79	NUM
eurjchem-1512	51	36	,	,	PUNCT
eurjchem-1512	51	37	110,43	110,43	NUM
eurjchem-1512	51	38	,	,	PUNCT
eurjchem-1512	51	39	101.13	101.13	NUM
eurjchem-1512	51	40	(	(	PUNCT
eurjchem-1512	51	41	aromatics	aromatics	PROPN
eurjchem-1512	51	42	)	)	PUNCT
eurjchem-1512	51	43	,	,	PUNCT
eurjchem-1512	51	44	55,13	55,13	NUM
eurjchem-1512	51	45	(	(	PUNCT
eurjchem-1512	51	46	indolen‐ch2‐ch2‐ch2	indolen‐ch2‐ch2‐ch2	NUM
eurjchem-1512	51	47	)	)	PUNCT
eurjchem-1512	51	48	,	,	PUNCT
eurjchem-1512	51	49	55.14	55.14	NUM
eurjchem-1512	51	50	(	(	PUNCT
eurjchem-1512	51	51	piperazine	piperazine	PROPN
eurjchem-1512	51	52	c3	c3	PROPN
eurjchem-1512	51	53	,	,	PUNCT
eurjchem-1512	51	54	c5	c5	PROPN
eurjchem-1512	51	55	)	)	PUNCT
eurjchem-1512	51	56	,	,	PUNCT
eurjchem-1512	51	57	49.65	49.65	NUM
eurjchem-1512	51	58	(	(	PUNCT
eurjchem-1512	51	59	piperazine	piperazine	PROPN
eurjchem-1512	51	60	c2	c2	PROPN
eurjchem-1512	51	61	,	,	PUNCT
eurjchem-1512	51	62	c6	c6	PROPN
eurjchem-1512	51	63	)	)	PUNCT
eurjchem-1512	51	64	,	,	PUNCT
eurjchem-1512	51	65	43.95	43.95	NUM
eurjchem-1512	51	66	(	(	PUNCT
eurjchem-1512	51	67	ch2‐ch2‐ch2‐n	ch2‐ch2‐ch2‐n	PROPN
eurjchem-1512	51	68	piperazine	piperazine	NOUN
eurjchem-1512	51	69	)	)	PUNCT
eurjchem-1512	51	70	,	,	PUNCT
eurjchem-1512	51	71	27,67	27,67	NUM
eurjchem-1512	51	72	(	(	PUNCT
eurjchem-1512	51	73	ch2‐ch2‐ch2	ch2‐ch2‐ch2	X
eurjchem-1512	51	74	)	)	PUNCT
eurjchem-1512	51	75	.	.	PUNCT
eurjchem-1512	52	1	anal	anal	PROPN
eurjchem-1512	52	2	.	.	PUNCT
eurjchem-1512	52	3	calcd	calcd	NOUN
eurjchem-1512	52	4	.	.	PUNCT
eurjchem-1512	53	1	for	for	SCONJ
eurjchem-1512	53	2	c21h24fn3	c21h24fn3	PROPN
eurjchem-1512	53	3	:	:	PUNCT
eurjchem-1512	53	4	c	c	X
eurjchem-1512	53	5	,	,	PUNCT
eurjchem-1512	53	6	74.75	74.75	NUM
eurjchem-1512	53	7	;	;	PUNCT
eurjchem-1512	53	8	h	h	NOUN
eurjchem-1512	53	9	,	,	PUNCT
eurjchem-1512	53	10	7.17	7.17	NUM
eurjchem-1512	53	11	;	;	PUNCT
eurjchem-1512	53	12	n	n	CCONJ
eurjchem-1512	53	13	,	,	PUNCT
eurjchem-1512	53	14	12.45	12.45	NUM
eurjchem-1512	53	15	.	.	PUNCT
eurjchem-1512	53	16	found	find	VERB
eurjchem-1512	53	17	:	:	PUNCT
eurjchem-1512	54	1	c	c	X
eurjchem-1512	54	2	,	,	PUNCT
eurjchem-1512	54	3	74.71	74.71	NUM
eurjchem-1512	54	4	;	;	PUNCT
eurjchem-1512	54	5	h	h	NOUN
eurjchem-1512	54	6	,	,	PUNCT
eurjchem-1512	54	7	7.13	7.13	NUM
eurjchem-1512	54	8	;	;	PUNCT
eurjchem-1512	54	9	n	n	CCONJ
eurjchem-1512	54	10	,	,	PUNCT
eurjchem-1512	54	11	12.46	12.46	NUM
eurjchem-1512	54	12	%	%	NOUN
eurjchem-1512	54	13	.	.	PUNCT
eurjchem-1512	55	1	2.2	2.2	NUM
eurjchem-1512	55	2	.	.	PUNCT
eurjchem-1512	56	1	crystallography	crystallography	NOUN
eurjchem-1512	56	2	colorless	colorless	ADJ
eurjchem-1512	56	3	single‐crystal	single‐crystal	NOUN
eurjchem-1512	56	4	of	of	ADP
eurjchem-1512	56	5	compound	compound	NOUN
eurjchem-1512	56	6	i	i	PRON
eurjchem-1512	56	7	suitable	suitable	ADJ
eurjchem-1512	56	8	for	for	ADP
eurjchem-1512	56	9	data	data	NOUN
eurjchem-1512	56	10	collection	collection	NOUN
eurjchem-1512	56	11	were	be	AUX
eurjchem-1512	56	12	selected	select	VERB
eurjchem-1512	56	13	and	and	CCONJ
eurjchem-1512	56	14	performed	perform	VERB
eurjchem-1512	56	15	on	on	ADP
eurjchem-1512	56	16	a	a	DET
eurjchem-1512	56	17	stoe	stoe	PROPN
eurjchem-1512	56	18	ipds	ipds	PROPN
eurjchem-1512	56	19	ii	ii	PROPN
eurjchem-1512	56	20	diffractometer	diffractometer	PROPN
eurjchem-1512	56	21	with	with	ADP
eurjchem-1512	56	22	graphite	graphite	NOUN
eurjchem-1512	56	23	monochromated	monochromate	VERB
eurjchem-1512	56	24	mokα	mokα	ADJ
eurjchem-1512	56	25	radiation	radiation	NOUN
eurjchem-1512	56	26	λ	λ	NOUN
eurjchem-1512	56	27	=	=	SYM
eurjchem-1512	56	28	0.71073	0.71073	NUM
eurjchem-1512	57	1	å	å	NOUN
eurjchem-1512	57	2	.	.	PUNCT
eurjchem-1512	58	1	the	the	DET
eurjchem-1512	58	2	structures	structure	NOUN
eurjchem-1512	58	3	were	be	AUX
eurjchem-1512	58	4	solved	solve	VERB
eurjchem-1512	58	5	by	by	ADP
eurjchem-1512	58	6	direct‐methods	direct‐method	NOUN
eurjchem-1512	58	7	using	use	VERB
eurjchem-1512	58	8	shelxs‐97	shelxs‐97	NOUN
eurjchem-1512	58	9	[	[	PUNCT
eurjchem-1512	58	10	21	21	NUM
eurjchem-1512	58	11	]	]	PUNCT
eurjchem-1512	58	12	and	and	CCONJ
eurjchem-1512	58	13	refined	refine	VERB
eurjchem-1512	58	14	by	by	ADP
eurjchem-1512	58	15	full‐matrix	full‐matrix	NOUN
eurjchem-1512	58	16	least‐squares	least‐square	VERB
eurjchem-1512	58	17	methods	method	NOUN
eurjchem-1512	58	18	on	on	ADP
eurjchem-1512	58	19	f2	f2	NOUN
eurjchem-1512	58	20	using	use	VERB
eurjchem-1512	58	21	shelxl‐97	shelxl‐97	NOUN
eurjchem-1512	58	22	[	[	X
eurjchem-1512	58	23	21	21	NUM
eurjchem-1512	58	24	]	]	PUNCT
eurjchem-1512	58	25	from	from	ADP
eurjchem-1512	58	26	within	within	ADP
eurjchem-1512	58	27	the	the	DET
eurjchem-1512	58	28	wingx	wingx	NOUN
eurjchem-1512	59	1	[	[	X
eurjchem-1512	59	2	22,23	22,23	NOUN
eurjchem-1512	59	3	]	]	X
eurjchem-1512	59	4	suite	suite	NOUN
eurjchem-1512	59	5	of	of	ADP
eurjchem-1512	59	6	software	software	NOUN
eurjchem-1512	59	7	.	.	PUNCT
eurjchem-1512	60	1	the	the	DET
eurjchem-1512	60	2	parameters	parameter	NOUN
eurjchem-1512	60	3	for	for	ADP
eurjchem-1512	60	4	data	data	NOUN
eurjchem-1512	60	5	collection	collection	NOUN
eurjchem-1512	60	6	and	and	CCONJ
eurjchem-1512	60	7	structure	structure	NOUN
eurjchem-1512	60	8	refinement	refinement	NOUN
eurjchem-1512	60	9	of	of	ADP
eurjchem-1512	60	10	compound	compound	NOUN
eurjchem-1512	60	11	i	i	PRON
eurjchem-1512	60	12	are	be	AUX
eurjchem-1512	60	13	listed	list	VERB
eurjchem-1512	60	14	in	in	ADP
eurjchem-1512	60	15	table	table	NOUN
eurjchem-1512	60	16	1	1	NUM
eurjchem-1512	60	17	.	.	PUNCT
eurjchem-1512	61	1	all	all	DET
eurjchem-1512	61	2	non‐hydrogen	non‐hydrogen	DET
eurjchem-1512	61	3	atoms	atom	NOUN
eurjchem-1512	61	4	were	be	AUX
eurjchem-1512	61	5	refined	refine	VERB
eurjchem-1512	61	6	with	with	ADP
eurjchem-1512	61	7	anisotropic	anisotropic	NOUN
eurjchem-1512	61	8	parameters	parameter	NOUN
eurjchem-1512	61	9	.	.	PUNCT
eurjchem-1512	62	1	hydrogen	hydrogen	NOUN
eurjchem-1512	62	2	atoms	atom	NOUN
eurjchem-1512	62	3	bonded	bond	VERB
eurjchem-1512	62	4	to	to	PART
eurjchem-1512	62	5	carbon	carbon	NOUN
eurjchem-1512	62	6	were	be	AUX
eurjchem-1512	62	7	placed	place	VERB
eurjchem-1512	62	8	in	in	ADP
eurjchem-1512	62	9	calculated	calculate	VERB
eurjchem-1512	62	10	positions	position	NOUN
eurjchem-1512	62	11	(	(	PUNCT
eurjchem-1512	62	12	c	c	NOUN
eurjchem-1512	62	13	–	–	PUNCT
eurjchem-1512	62	14	h	h	NOUN
eurjchem-1512	62	15	=	=	SYM
eurjchem-1512	62	16	0.93‐0.97	0.93‐0.97	NOUN
eurjchem-1512	62	17	å	å	NOUN
eurjchem-1512	62	18	)	)	PUNCT
eurjchem-1512	62	19	and	and	CCONJ
eurjchem-1512	62	20	treated	treat	VERB
eurjchem-1512	62	21	using	use	VERB
eurjchem-1512	62	22	a	a	DET
eurjchem-1512	62	23	riding	ride	VERB
eurjchem-1512	62	24	model	model	NOUN
eurjchem-1512	62	25	with	with	ADP
eurjchem-1512	62	26	u	u	NOUN
eurjchem-1512	62	27	=	=	PROPN
eurjchem-1512	62	28	1.2	1.2	NUM
eurjchem-1512	62	29	times	time	NOUN
eurjchem-1512	62	30	the	the	DET
eurjchem-1512	62	31	u	u	PROPN
eurjchem-1512	62	32	value	value	NOUN
eurjchem-1512	62	33	of	of	ADP
eurjchem-1512	62	34	the	the	DET
eurjchem-1512	62	35	parent	parent	NOUN
eurjchem-1512	62	36	atom	atom	NOUN
eurjchem-1512	62	37	for	for	ADP
eurjchem-1512	62	38	ch	ch	NOUN
eurjchem-1512	62	39	and	and	CCONJ
eurjchem-1512	62	40	ch2	ch2	PROPN
eurjchem-1512	62	41	.	.	PUNCT
eurjchem-1512	63	1	molecular	molecular	ADJ
eurjchem-1512	63	2	diagrams	diagram	NOUN
eurjchem-1512	63	3	were	be	AUX
eurjchem-1512	63	4	created	create	VERB
eurjchem-1512	63	5	using	use	VERB
eurjchem-1512	63	6	mercury	mercury	NOUN
eurjchem-1512	63	7	[	[	X
eurjchem-1512	63	8	24	24	NUM
eurjchem-1512	63	9	]	]	PUNCT
eurjchem-1512	63	10	.	.	PUNCT
eurjchem-1512	64	1	geometric	geometric	ADJ
eurjchem-1512	64	2	calculations	calculation	NOUN
eurjchem-1512	64	3	were	be	AUX
eurjchem-1512	64	4	performed	perform	VERB
eurjchem-1512	64	5	with	with	ADP
eurjchem-1512	64	6	platon	platon	PROPN
eurjchem-1512	64	7	[	[	X
eurjchem-1512	64	8	25	25	NUM
eurjchem-1512	64	9	]	]	PUNCT
eurjchem-1512	64	10	.	.	PUNCT
eurjchem-1512	65	1	details	detail	NOUN
eurjchem-1512	65	2	of	of	ADP
eurjchem-1512	65	3	hydrogen‐bond	hydrogen‐bond	DET
eurjchem-1512	65	4	dimensions	dimension	NOUN
eurjchem-1512	65	5	are	be	AUX
eurjchem-1512	65	6	given	give	VERB
eurjchem-1512	65	7	in	in	ADP
eurjchem-1512	65	8	table	table	NOUN
eurjchem-1512	65	9	1	1	NUM
eurjchem-1512	65	10	.	.	NOUN
eurjchem-1512	65	11	2.3	2.3	NUM
eurjchem-1512	65	12	.	.	PUNCT
eurjchem-1512	66	1	theoretical	theoretical	ADJ
eurjchem-1512	66	2	methods	method	NOUN
eurjchem-1512	66	3	all	all	DET
eurjchem-1512	66	4	theoretical	theoretical	ADJ
eurjchem-1512	66	5	computations	computation	NOUN
eurjchem-1512	66	6	were	be	AUX
eurjchem-1512	66	7	done	do	VERB
eurjchem-1512	66	8	by	by	ADP
eurjchem-1512	66	9	using	use	VERB
eurjchem-1512	66	10	gaussian	gaussian	NOUN
eurjchem-1512	66	11	03	03	NUM
eurjchem-1512	66	12	software	software	NOUN
eurjchem-1512	66	13	package	package	NOUN
eurjchem-1512	66	14	[	[	X
eurjchem-1512	66	15	26	26	NUM
eurjchem-1512	66	16	]	]	PUNCT
eurjchem-1512	66	17	and	and	CCONJ
eurjchem-1512	66	18	gauss‐view	gauss‐view	NOUN
eurjchem-1512	66	19	visualization	visualization	NOUN
eurjchem-1512	66	20	program	program	NOUN
eurjchem-1512	66	21	[	[	X
eurjchem-1512	66	22	27	27	NUM
eurjchem-1512	66	23	]	]	PUNCT
eurjchem-1512	66	24	.	.	PUNCT
eurjchem-1512	67	1	the	the	DET
eurjchem-1512	67	2	compound	compound	NOUN
eurjchem-1512	67	3	i	i	PRON
eurjchem-1512	67	4	was	be	AUX
eurjchem-1512	67	5	optimized	optimize	VERB
eurjchem-1512	67	6	by	by	ADP
eurjchem-1512	67	7	using	use	VERB
eurjchem-1512	67	8	dft	dft	PROPN
eurjchem-1512	67	9	method	method	NOUN
eurjchem-1512	67	10	[	[	X
eurjchem-1512	67	11	28,29	28,29	X
eurjchem-1512	67	12	]	]	X
eurjchem-1512	67	13	.	.	PUNCT
eurjchem-1512	68	1	the	the	DET
eurjchem-1512	68	2	initial	initial	ADJ
eurjchem-1512	68	3	guess	guess	NOUN
eurjchem-1512	68	4	of	of	ADP
eurjchem-1512	68	5	the	the	DET
eurjchem-1512	68	6	compound	compound	NOUN
eurjchem-1512	68	7	was	be	AUX
eurjchem-1512	68	8	first	first	ADV
eurjchem-1512	68	9	obtained	obtain	VERB
eurjchem-1512	68	10	from	from	ADP
eurjchem-1512	68	11	the	the	DET
eurjchem-1512	68	12	x‐ray	x‐ray	PROPN
eurjchem-1512	68	13	coordinates	coordinate	NOUN
eurjchem-1512	68	14	.	.	PUNCT
eurjchem-1512	69	1	dft	dft	PROPN
eurjchem-1512	69	2	calculations	calculation	NOUN
eurjchem-1512	69	3	with	with	ADP
eurjchem-1512	69	4	a	a	DET
eurjchem-1512	69	5	hybrid	hybrid	ADJ
eurjchem-1512	69	6	functional	functional	ADJ
eurjchem-1512	69	7	b3lyp	b3lyp	PROPN
eurjchem-1512	69	8	(	(	PUNCT
eurjchem-1512	69	9	becke	becke	NOUN
eurjchem-1512	69	10	’s	’s	PART
eurjchem-1512	69	11	three	three	NUM
eurjchem-1512	69	12	parameter	parameter	NOUN
eurjchem-1512	69	13	hybrid	hybrid	ADJ
eurjchem-1512	69	14	functional	functional	ADJ
eurjchem-1512	69	15	using	use	VERB
eurjchem-1512	69	16	the	the	DET
eurjchem-1512	69	17	lyp	lyp	PROPN
eurjchem-1512	69	18	correlation	correlation	NOUN
eurjchem-1512	69	19	functional	functional	ADJ
eurjchem-1512	69	20	)	)	PUNCT
eurjchem-1512	69	21	at	at	ADP
eurjchem-1512	69	22	6‐31g(d	6‐31g(d	NUM
eurjchem-1512	69	23	,	,	PUNCT
eurjchem-1512	69	24	p	p	NOUN
eurjchem-1512	69	25	)	)	PUNCT
eurjchem-1512	69	26	basis	basis	NOUN
eurjchem-1512	69	27	set	set	NOUN
eurjchem-1512	69	28	using	use	VERB
eurjchem-1512	69	29	the	the	DET
eurjchem-1512	69	30	berny	berny	NOUN
eurjchem-1512	69	31	method	method	NOUN
eurjchem-1512	69	32	[	[	X
eurjchem-1512	69	33	30,31	30,31	NUM
eurjchem-1512	69	34	]	]	PUNCT
eurjchem-1512	69	35	were	be	AUX
eurjchem-1512	69	36	performed	perform	VERB
eurjchem-1512	69	37	.	.	PUNCT
eurjchem-1512	70	1	to	to	PART
eurjchem-1512	70	2	investigate	investigate	VERB
eurjchem-1512	70	3	the	the	DET
eurjchem-1512	70	4	reactive	reactive	ADJ
eurjchem-1512	70	5	sites	site	NOUN
eurjchem-1512	70	6	of	of	ADP
eurjchem-1512	70	7	the	the	DET
eurjchem-1512	70	8	compound	compound	NOUN
eurjchem-1512	70	9	i	i	PRON
eurjchem-1512	70	10	,	,	PUNCT
eurjchem-1512	70	11	the	the	DET
eurjchem-1512	70	12	molecular	molecular	ADJ
eurjchem-1512	70	13	electrostatic	electrostatic	ADJ
eurjchem-1512	70	14	potentials	potential	NOUN
eurjchem-1512	70	15	were	be	AUX
eurjchem-1512	70	16	calculated	calculate	VERB
eurjchem-1512	70	17	using	use	VERB
eurjchem-1512	70	18	the	the	DET
eurjchem-1512	70	19	same	same	ADJ
eurjchem-1512	70	20	method	method	NOUN
eurjchem-1512	70	21	.	.	PUNCT
eurjchem-1512	71	1	additionally	additionally	ADV
eurjchem-1512	71	2	,	,	PUNCT
eurjchem-1512	71	3	we	we	PRON
eurjchem-1512	71	4	carried	carry	VERB
eurjchem-1512	71	5	out	out	ADP
eurjchem-1512	71	6	calculations	calculation	NOUN
eurjchem-1512	71	7	in	in	ADP
eurjchem-1512	71	8	four	four	NUM
eurjchem-1512	71	9	kinds	kind	NOUN
eurjchem-1512	71	10	of	of	ADP
eurjchem-1512	71	11	solvent	solvent	NOUN
eurjchem-1512	71	12	(	(	PUNCT
eurjchem-1512	71	13	water	water	NOUN
eurjchem-1512	71	14	,	,	PUNCT
eurjchem-1512	71	15	benzene	benzene	NOUN
eurjchem-1512	71	16	,	,	PUNCT
eurjchem-1512	71	17	ethanol	ethanol	NOUN
eurjchem-1512	71	18	,	,	PUNCT
eurjchem-1512	71	19	and	and	CCONJ
eurjchem-1512	71	20	chloroform	chloroform	NOUN
eurjchem-1512	71	21	)	)	PUNCT
eurjchem-1512	71	22	in	in	ADP
eurjchem-1512	71	23	order	order	NOUN
eurjchem-1512	71	24	to	to	PART
eurjchem-1512	71	25	evaluate	evaluate	VERB
eurjchem-1512	71	26	the	the	DET
eurjchem-1512	71	27	solvent	solvent	ADJ
eurjchem-1512	71	28	effect	effect	NOUN
eurjchem-1512	71	29	to	to	ADP
eurjchem-1512	71	30	total	total	ADJ
eurjchem-1512	71	31	energy	energy	NOUN
eurjchem-1512	71	32	,	,	PUNCT
eurjchem-1512	71	33	homo	homo	NOUN
eurjchem-1512	71	34	and	and	CCONJ
eurjchem-1512	71	35	lumo	lumo	NOUN
eurjchem-1512	71	36	energies	energy	NOUN
eurjchem-1512	71	37	,	,	PUNCT
eurjchem-1512	71	38	dipole	dipole	NOUN
eurjchem-1512	71	39	moment	moment	NOUN
eurjchem-1512	71	40	and	and	CCONJ
eurjchem-1512	71	41	chemical	chemical	NOUN
eurjchem-1512	71	42	reactivity	reactivity	NOUN
eurjchem-1512	71	43	descriptors	descriptor	NOUN
eurjchem-1512	71	44	of	of	ADP
eurjchem-1512	71	45	the	the	DET
eurjchem-1512	71	46	title	title	NOUN
eurjchem-1512	71	47	compound	compound	NOUN
eurjchem-1512	71	48	.	.	PUNCT
eurjchem-1512	72	1	the	the	DET
eurjchem-1512	72	2	computations	computation	NOUN
eurjchem-1512	72	3	were	be	AUX
eurjchem-1512	72	4	done	do	VERB
eurjchem-1512	72	5	with	with	ADP
eurjchem-1512	72	6	the	the	DET
eurjchem-1512	72	7	b3lyp/6‐31g(d	b3lyp/6‐31g(d	PROPN
eurjchem-1512	72	8	,	,	PUNCT
eurjchem-1512	72	9	p	p	NOUN
eurjchem-1512	72	10	)	)	PUNCT
eurjchem-1512	72	11	level	level	NOUN
eurjchem-1512	72	12	using	use	VERB
eurjchem-1512	72	13	pcm	pcm	NOUN
eurjchem-1512	72	14	model	model	NOUN
eurjchem-1512	72	15	.	.	PUNCT
eurjchem-1512	73	1	3	3	X
eurjchem-1512	73	2	.	.	NOUN
eurjchem-1512	73	3	results	result	NOUN
eurjchem-1512	73	4	and	and	CCONJ
eurjchem-1512	73	5	discussion	discussion	NOUN
eurjchem-1512	73	6	3.1	3.1	NUM
eurjchem-1512	73	7	.	.	PUNCT
eurjchem-1512	74	1	description	description	NOUN
eurjchem-1512	74	2	of	of	ADP
eurjchem-1512	74	3	the	the	DET
eurjchem-1512	74	4	crystal	crystal	NOUN
eurjchem-1512	74	5	structure	structure	NOUN
eurjchem-1512	74	6	the	the	DET
eurjchem-1512	74	7	molecular	molecular	ADJ
eurjchem-1512	74	8	structure	structure	NOUN
eurjchem-1512	74	9	of	of	ADP
eurjchem-1512	74	10	compound	compound	NOUN
eurjchem-1512	74	11	i	i	PRON
eurjchem-1512	74	12	was	be	AUX
eurjchem-1512	74	13	determined	determine	VERB
eurjchem-1512	74	14	by	by	ADP
eurjchem-1512	74	15	x‐ray	x‐ray	ADJ
eurjchem-1512	74	16	crystallography	crystallography	NOUN
eurjchem-1512	74	17	have	have	AUX
eurjchem-1512	74	18	been	be	AUX
eurjchem-1512	74	19	depicted	depict	VERB
eurjchem-1512	74	20	in	in	ADP
eurjchem-1512	74	21	figure	figure	NOUN
eurjchem-1512	74	22	1	1	NUM
eurjchem-1512	74	23	.	.	PUNCT
eurjchem-1512	75	1	the	the	DET
eurjchem-1512	75	2	compound	compound	NOUN
eurjchem-1512	75	3	crystallizes	crystallize	VERB
eurjchem-1512	75	4	in	in	ADP
eurjchem-1512	75	5	the	the	DET
eurjchem-1512	75	6	space	space	NOUN
eurjchem-1512	75	7	group	group	NOUN
eurjchem-1512	75	8	p21	p21	PROPN
eurjchem-1512	75	9	/	/	SYM
eurjchem-1512	75	10	c	c	PROPN
eurjchem-1512	75	11	with	with	ADP
eurjchem-1512	75	12	z	z	NOUN
eurjchem-1512	75	13	=	=	SYM
eurjchem-1512	75	14	4	4	NUM
eurjchem-1512	75	15	and	and	CCONJ
eurjchem-1512	75	16	.	.	PUNCT
eurjchem-1512	76	1	the	the	DET
eurjchem-1512	76	2	molecule	molecule	NOUN
eurjchem-1512	76	3	is	be	AUX
eurjchem-1512	76	4	not	not	PART
eurjchem-1512	76	5	planar	planar	ADJ
eurjchem-1512	76	6	.	.	PUNCT
eurjchem-1512	77	1	the	the	DET
eurjchem-1512	77	2	compound	compound	NOUN
eurjchem-1512	77	3	contains	contain	VERB
eurjchem-1512	77	4	a	a	DET
eurjchem-1512	77	5	phenyl	phenyl	NOUN
eurjchem-1512	77	6	ring	ring	NOUN
eurjchem-1512	77	7	,	,	PUNCT
eurjchem-1512	77	8	a	a	DET
eurjchem-1512	77	9	piperazine	piperazine	NOUN
eurjchem-1512	77	10	ring	ring	NOUN
eurjchem-1512	77	11	and	and	CCONJ
eurjchem-1512	77	12	a	a	DET
eurjchem-1512	77	13	indole	indole	ADJ
eurjchem-1512	77	14	ring	ring	NOUN
eurjchem-1512	77	15	.	.	PUNCT
eurjchem-1512	78	1	the	the	DET
eurjchem-1512	78	2	phenyl	phenyl	NOUN
eurjchem-1512	78	3	and	and	CCONJ
eurjchem-1512	78	4	indole	indole	NOUN
eurjchem-1512	78	5	rings	ring	NOUN
eurjchem-1512	78	6	are	be	AUX
eurjchem-1512	78	7	approximately	approximately	ADV
eurjchem-1512	78	8	planar	planar	ADJ
eurjchem-1512	78	9	and	and	CCONJ
eurjchem-1512	78	10	the	the	DET
eurjchem-1512	78	11	dihedral	dihedral	ADJ
eurjchem-1512	78	12	angle	angle	NOUN
eurjchem-1512	78	13	of	of	ADP
eurjchem-1512	78	14	between	between	ADP
eurjchem-1512	78	15	these	these	DET
eurjchem-1512	78	16	planes	plane	NOUN
eurjchem-1512	78	17	is	be	AUX
eurjchem-1512	78	18	1.47	1.47	NUM
eurjchem-1512	78	19	°	°	NOUN
eurjchem-1512	78	20	.	.	PUNCT
eurjchem-1512	79	1	the	the	DET
eurjchem-1512	79	2	respective	respective	ADJ
eurjchem-1512	79	3	maximum	maximum	ADJ
eurjchem-1512	79	4	deviations	deviation	NOUN
eurjchem-1512	79	5	from	from	ADP
eurjchem-1512	79	6	the	the	DET
eurjchem-1512	79	7	least‐squares	least‐squares	PROPN
eurjchem-1512	79	8	planes	plane	NOUN
eurjchem-1512	79	9	being	be	AUX
eurjchem-1512	79	10	0.0091(14	0.0091(14	NUM
eurjchem-1512	79	11	)	)	PUNCT
eurjchem-1512	79	12	å	å	NOUN
eurjchem-1512	79	13	for	for	ADP
eurjchem-1512	79	14	atom	atom	NOUN
eurjchem-1512	79	15	c16	c16	NOUN
eurjchem-1512	79	16	and	and	CCONJ
eurjchem-1512	79	17	0.0012(13	0.0012(13	NUM
eurjchem-1512	79	18	)	)	PUNCT
eurjchem-1512	79	19	å	å	NOUN
eurjchem-1512	79	20	for	for	ADP
eurjchem-1512	79	21	atom	atom	NOUN
eurjchem-1512	79	22	n1	n1	NOUN
eurjchem-1512	79	23	.	.	PUNCT
eurjchem-1512	80	1	the	the	DET
eurjchem-1512	80	2	piperazine	piperazine	NOUN
eurjchem-1512	80	3	ring	ring	NOUN
eurjchem-1512	80	4	exhibits	exhibit	VERB
eurjchem-1512	80	5	a	a	DET
eurjchem-1512	80	6	puckered	pucker	VERB
eurjchem-1512	80	7	conformation	conformation	NOUN
eurjchem-1512	80	8	,	,	PUNCT
eurjchem-1512	80	9	with	with	ADP
eurjchem-1512	80	10	puckering	pucker	VERB
eurjchem-1512	80	11	parameters	parameter	NOUN
eurjchem-1512	80	12	[	[	X
eurjchem-1512	80	13	32	32	NUM
eurjchem-1512	80	14	]	]	X
eurjchem-1512	80	15	q2	q2	NOUN
eurjchem-1512	80	16	=	=	SYM
eurjchem-1512	80	17	0.0817(22	0.0817(22	NUM
eurjchem-1512	80	18	)	)	PUNCT
eurjchem-1512	80	19	å	å	NOUN
eurjchem-1512	80	20	,	,	PUNCT
eurjchem-1512	80	21	q3	q3	NOUN
eurjchem-1512	80	22	=	=	PUNCT
eurjchem-1512	80	23	‐0.5393(24	‐0.5393(24	NUM
eurjchem-1512	80	24	)	)	PUNCT
eurjchem-1512	80	25	å	å	NOUN
eurjchem-1512	80	26	,	,	PUNCT
eurjchem-1512	80	27	qt	qt	NOUN
eurjchem-1512	80	28	=	=	SYM
eurjchem-1512	80	29	0.5457(24	0.5457(24	NUM
eurjchem-1512	80	30	)	)	PUNCT
eurjchem-1512	80	31	å	å	NOUN
eurjchem-1512	80	32	,	,	PUNCT
eurjchem-1512	80	33	ϕ	ϕ	X
eurjchem-1512	80	34	=	=	SYM
eurjchem-1512	80	35	178.2(18	178.2(18	PROPN
eurjchem-1512	80	36	)	)	PUNCT
eurjchem-1512	80	37	°	°	PROPN
eurjchem-1512	80	38	and	and	CCONJ
eurjchem-1512	80	39	θ	θ	NOUN
eurjchem-1512	80	40	=	=	SYM
eurjchem-1512	80	41	‐171.26(23	‐171.26(23	NOUN
eurjchem-1512	80	42	)	)	PUNCT
eurjchem-1512	80	43	°	°	NOUN
eurjchem-1512	80	44	,	,	PUNCT
eurjchem-1512	80	45	which	which	PRON
eurjchem-1512	80	46	indicates	indicate	VERB
eurjchem-1512	80	47	that	that	SCONJ
eurjchem-1512	80	48	the	the	DET
eurjchem-1512	80	49	piperazine	piperazine	NOUN
eurjchem-1512	80	50	ring	ring	NOUN
eurjchem-1512	80	51	has	have	VERB
eurjchem-1512	80	52	a	a	DET
eurjchem-1512	80	53	chair	chair	NOUN
eurjchem-1512	80	54	conformation	conformation	NOUN
eurjchem-1512	80	55	.	.	PUNCT
eurjchem-1512	81	1	table	table	NOUN
eurjchem-1512	81	2	2	2	NUM
eurjchem-1512	81	3	.	.	PUNCT
eurjchem-1512	81	4	selecte	selecte	ADJ
eurjchem-1512	81	5	bond	bond	NOUN
eurjchem-1512	81	6	lengths	length	NOUN
eurjchem-1512	81	7	(	(	PUNCT
eurjchem-1512	81	8	å	å	PROPN
eurjchem-1512	81	9	c1	c1	PROPN
eurjchem-1512	81	10	–	–	PUNCT
eurjchem-1512	81	11	c6	c6	PROPN
eurjchem-1512	81	12	c7	c7	PROPN
eurjchem-1512	81	13	–	–	PUNCT
eurjchem-1512	81	14	c8	c8	PROPN
eurjchem-1512	81	15	c7	c7	PROPN
eurjchem-1512	81	16	–	–	PUNCT
eurjchem-1512	81	17	c6	c6	PROPN
eurjchem-1512	81	18	n2	n2	PROPN
eurjchem-1512	81	19	–	–	PUNCT
eurjchem-1512	81	20	c12	c12	PROPN
eurjchem-1512	81	21	n2	n2	NOUN
eurjchem-1512	81	22	–	–	PUNCT
eurjchem-1512	81	23	c15	c15	PROPN
eurjchem-1512	81	24	n3	n3	PROPN
eurjchem-1512	81	25	–	–	PUNCT
eurjchem-1512	81	26	c14	c14	NOUN
eurjchem-1512	81	27	n3	n3	PROPN
eurjchem-1512	81	28	–	–	PUNCT
eurjchem-1512	81	29	c13	c13	PROPN
eurjchem-1512	81	30	n1	n1	PROPN
eurjchem-1512	81	31	–	–	PUNCT
eurjchem-1512	81	32	c1	c1	PROPN
eurjchem-1512	81	33	n1	n1	PROPN
eurjchem-1512	81	34	–	–	PUNCT
eurjchem-1512	81	35	c8	c8	PROPN
eurjchem-1512	81	36	n1	n1	PROPN
eurjchem-1512	81	37	–	–	PUNCT
eurjchem-1512	81	38	c9	c9	NOUN
eurjchem-1512	81	39	n2	n2	ADJ
eurjchem-1512	81	40	–	–	PUNCT
eurjchem-1512	81	41	c11	c11	NOUN
eurjchem-1512	81	42	n3	n3	NOUN
eurjchem-1512	81	43	–	–	PUNCT
eurjchem-1512	81	44	c16	c16	PROPN
eurjchem-1512	81	45	f1	f1	PROPN
eurjchem-1512	81	46	–	–	PUNCT
eurjchem-1512	81	47	c19	c19	NOUN
eurjchem-1512	81	48	bond	bond	NOUN
eurjchem-1512	81	49	angles	angle	NOUN
eurjchem-1512	81	50	(	(	PUNCT
eurjchem-1512	81	51	°	°	PRON
eurjchem-1512	81	52	)	)	PUNCT
eurjchem-1512	81	53	c9	c9	NOUN
eurjchem-1512	81	54	–	–	PUNCT
eurjchem-1512	81	55	c10	c10	VERB
eurjchem-1512	81	56	–	–	PUNCT
eurjchem-1512	81	57	c11	c11	NOUN
eurjchem-1512	81	58	c16	c16	NOUN
eurjchem-1512	81	59	–	–	PUNCT
eurjchem-1512	81	60	n3	n3	PROPN
eurjchem-1512	81	61	–	–	PUNCT
eurjchem-1512	81	62	c14	c14	NOUN
eurjchem-1512	81	63	table	table	NOUN
eurjchem-1512	81	64	3	3	NUM
eurjchem-1512	81	65	.	.	PUNCT
eurjchem-1512	82	1	hydrog	hydrog	PROPN
eurjchem-1512	82	2	d	d	PROPN
eurjchem-1512	82	3	–	–	PUNCT
eurjchem-1512	82	4	h···a	h···a	PROPN
eurjchem-1512	82	5	c7‐h7···cg4	c7‐h7···cg4	NOUN
eurjchem-1512	82	6	i	i	PRON
eurjchem-1512	82	7	c13‐h13b···cg3	c13‐h13b···cg3	NOUN
eurjchem-1512	82	8	*	*	PUNCT
eurjchem-1512	82	9	symmetry	symmetry	NOUN
eurjchem-1512	82	10	cod	cod	NOUN
eurjchem-1512	83	1	the	the	DET
eurjchem-1512	83	2	selec	selec	NOUN
eurjchem-1512	83	3	are	be	AUX
eurjchem-1512	83	4	given	give	VERB
eurjchem-1512	83	5	in	in	ADP
eurjchem-1512	83	6	similar	similar	ADJ
eurjchem-1512	83	7	to	to	ADP
eurjchem-1512	83	8	the	the	DET
eurjchem-1512	83	9	distances	distance	NOUN
eurjchem-1512	83	10	in	in	ADP
eurjchem-1512	83	11	t	t	PROPN
eurjchem-1512	83	12	the	the	DET
eurjchem-1512	83	13	expected	expect	VERB
eurjchem-1512	83	14	piperazine	piperazine	NOUN
eurjchem-1512	83	15	an	an	DET
eurjchem-1512	83	16	molecules	molecule	NOUN
eurjchem-1512	83	17	framework	framework	NOUN
eurjchem-1512	83	18	b	b	NOUN
eurjchem-1512	83	19	molecule	molecule	NOUN
eurjchem-1512	83	20	at	at	ADP
eurjchem-1512	83	21	centroid	centroid	NOUN
eurjchem-1512	83	22	cg4	cg4	NOUN
eurjchem-1512	83	23	parallel	parallel	NOUN
eurjchem-1512	83	24	to	to	ADP
eurjchem-1512	83	25	th	th	NUM
eurjchem-1512	83	26	hydrogen‐bon	hydrogen‐bon	NOUN
eurjchem-1512	83	27	c(10	c(10	NOUN
eurjchem-1512	83	28	)	)	PUNCT
eurjchem-1512	83	29	chain	chain	NOUN
eurjchem-1512	83	30	combination	combination	NOUN
eurjchem-1512	83	31	edge‐fused	edge‐fuse	VERB
eurjchem-1512	83	32	r4	r4	NOUN
eurjchem-1512	83	33	3.2	3.2	NUM
eurjchem-1512	83	34	.	.	PUNCT
eurjchem-1512	84	1	optimize	optimize	VERB
eurjchem-1512	84	2	the	the	DET
eurjchem-1512	84	3	geom	geom	PROPN
eurjchem-1512	84	4	b3lyp/6‐31	b3lyp/6‐31	PROPN
eurjchem-1512	84	5	g	g	PROPN
eurjchem-1512	84	6	together	together	ADV
eurjchem-1512	84	7	with	with	ADP
eurjchem-1512	84	8	ed	ed	NOUN
eurjchem-1512	84	9	bond	bond	NOUN
eurjchem-1512	84	10	lengths	length	NOUN
eurjchem-1512	84	11	and	and	CCONJ
eurjchem-1512	84	12	å	å	NOUN
eurjchem-1512	84	13	)	)	PUNCT
eurjchem-1512	84	14	)	)	PUNCT
eurjchem-1512	85	1	gen‐bond	gen‐bond	PROPN
eurjchem-1512	85	2	paramet	paramet	PROPN
eurjchem-1512	85	3	ii	ii	PROPN
eurjchem-1512	85	4	es	es	PROPN
eurjchem-1512	85	5	:	:	PUNCT
eurjchem-1512	85	6	(	(	PUNCT
eurjchem-1512	85	7	i	i	NOUN
eurjchem-1512	85	8	)	)	PUNCT
eurjchem-1512	85	9	‐1/2+x	‐1/2+x	PROPN
eurjchem-1512	85	10	,	,	PUNCT
eurjchem-1512	85	11	1/2‐	1/2‐	NUM
eurjchem-1512	85	12	cted	cte	VERB
eurjchem-1512	85	13	bond	bond	NOUN
eurjchem-1512	85	14	lengt	lengt	ADJ
eurjchem-1512	85	15	table	table	NOUN
eurjchem-1512	85	16	2	2	NUM
eurjchem-1512	85	17	.	.	PUNCT
eurjchem-1512	86	1	the	the	DET
eurjchem-1512	86	2	c	c	NOUN
eurjchem-1512	86	3	e	e	NOUN
eurjchem-1512	86	4	corresponding	correspond	VERB
eurjchem-1512	86	5	the	the	DET
eurjchem-1512	86	6	piperazine	piperazine	NOUN
eurjchem-1512	86	7	d	d	PROPN
eurjchem-1512	86	8	single	single	ADJ
eurjchem-1512	86	9	bond	bond	NOUN
eurjchem-1512	86	10	nd	nd	PRON
eurjchem-1512	86	11	indole	indole	ADJ
eurjchem-1512	86	12	deriva	deriva	NOUN
eurjchem-1512	86	13	s	s	X
eurjchem-1512	86	14	of	of	ADP
eurjchem-1512	86	15	compound	compound	NOUN
eurjchem-1512	86	16	y	y	PROPN
eurjchem-1512	86	17	c	c	PROPN
eurjchem-1512	86	18	–	–	PUNCT
eurjchem-1512	86	19	h···π	h···π	PROPN
eurjchem-1512	86	20	inter	inter	NOUN
eurjchem-1512	86	21	(	(	PUNCT
eurjchem-1512	86	22	x	x	X
eurjchem-1512	86	23	,	,	PUNCT
eurjchem-1512	86	24	y	y	PROPN
eurjchem-1512	86	25	,	,	PUNCT
eurjchem-1512	86	26	z	z	NOUN
eurjchem-1512	86	27	)	)	PUNCT
eurjchem-1512	86	28	acts	act	VERB
eurjchem-1512	86	29	4i	4i	NUM
eurjchem-1512	86	30	ring	ring	NOUN
eurjchem-1512	86	31	,	,	PUNCT
eurjchem-1512	86	32	so	so	ADV
eurjchem-1512	86	33	form	form	VERB
eurjchem-1512	86	34	he	he	PRON
eurjchem-1512	87	1	[	[	X
eurjchem-1512	87	2	101	101	X
eurjchem-1512	87	3	]	]	PUNCT
eurjchem-1512	87	4	directi	directi	VERB
eurjchem-1512	87	5	nd	nd	PRON
eurjchem-1512	87	6	donor	donor	NOUN
eurjchem-1512	87	7	to	to	ADP
eurjchem-1512	87	8	th	th	NUM
eurjchem-1512	87	9	running	run	VERB
eurjchem-1512	87	10	para	para	NOUN
eurjchem-1512	87	11	of	of	ADP
eurjchem-1512	87	12	the	the	DET
eurjchem-1512	87	13	c(13	c(13	ADJ
eurjchem-1512	87	14	)	)	PUNCT
eurjchem-1512	87	15	an	an	DET
eurjchem-1512	87	16	44(32	44(32	NOUN
eurjchem-1512	87	17	)	)	PUNCT
eurjchem-1512	87	18	rings	ring	NOUN
eurjchem-1512	87	19	(	(	PUNCT
eurjchem-1512	87	20	fi	fi	NOUN
eurjchem-1512	87	21	ed	ed	NOUN
eurjchem-1512	87	22	geometry	geometry	NOUN
eurjchem-1512	87	23	metric	metric	ADJ
eurjchem-1512	87	24	parame	parame	NOUN
eurjchem-1512	87	25	g(d	g(d	PROPN
eurjchem-1512	87	26	,	,	PUNCT
eurjchem-1512	87	27	p	p	NOUN
eurjchem-1512	87	28	)	)	PUNCT
eurjchem-1512	87	29	level	level	NOUN
eurjchem-1512	87	30	by	by	ADP
eurjchem-1512	87	31	h	h	PROPN
eurjchem-1512	87	32	correspondin	correspondin	PROPN
eurjchem-1512	87	33	şahin	şahin	PROPN
eurjchem-1512	87	34	et	et	PROPN
eurjchem-1512	87	35	a	a	DET
eurjchem-1512	87	36	d	d	X
eurjchem-1512	87	37	angles	angle	NOUN
eurjchem-1512	87	38	(	(	PUNCT
eurjchem-1512	87	39	å	å	NOUN
eurjchem-1512	87	40	,	,	PUNCT
eurjchem-1512	87	41	°	°	NUM
eurjchem-1512	87	42	)	)	PUNCT
eurjchem-1512	87	43	.	.	PUNCT
eurjchem-1512	88	1	ters	ter	NOUN
eurjchem-1512	88	2	(	(	PUNCT
eurjchem-1512	88	3	å	å	X
eurjchem-1512	88	4	,	,	PUNCT
eurjchem-1512	88	5	°	°	NUM
eurjchem-1512	88	6	)	)	PUNCT
eurjchem-1512	88	7	*	*	PUNCT
eurjchem-1512	88	8	.	.	PUNCT
eurjchem-1512	89	1	d	d	X
eurjchem-1512	89	2	–	–	PUNCT
eurjchem-1512	89	3	h	h	NOUN
eurjchem-1512	89	4	0.93	0.93	NUM
eurjchem-1512	89	5	0.98	0.98	NUM
eurjchem-1512	89	6	‐y	‐y	ADJ
eurjchem-1512	89	7	,	,	PUNCT
eurjchem-1512	89	8	‐z	‐z	NOUN
eurjchem-1512	89	9	;	;	PUNCT
eurjchem-1512	89	10	(	(	PUNCT
eurjchem-1512	89	11	ii	ii	NOUN
eurjchem-1512	89	12	)	)	PUNCT
eurjchem-1512	89	13	½+x	½+x	NOUN
eurjchem-1512	89	14	,	,	PUNCT
eurjchem-1512	89	15	3/2	3/2	NUM
eurjchem-1512	89	16	figure	figure	NOUN
eurjchem-1512	89	17	1	1	NUM
eurjchem-1512	89	18	.	.	PUNCT
eurjchem-1512	89	19	ths	th	NOUN
eurjchem-1512	89	20	,	,	PUNCT
eurjchem-1512	89	21	bond	bond	NOUN
eurjchem-1512	89	22	angles	angle	NOUN
eurjchem-1512	89	23	c19	c19	NOUN
eurjchem-1512	89	24	–	–	PUNCT
eurjchem-1512	89	25	f1	f1	PROPN
eurjchem-1512	89	26	bond	bond	NOUN
eurjchem-1512	89	27	le	le	X
eurjchem-1512	89	28	g	g	NOUN
eurjchem-1512	89	29	bond	bond	NOUN
eurjchem-1512	89	30	lengths	length	NOUN
eurjchem-1512	89	31	and	and	CCONJ
eurjchem-1512	89	32	indole	indole	ADJ
eurjchem-1512	89	33	rin	rin	NOUN
eurjchem-1512	89	34	d	d	NOUN
eurjchem-1512	89	35	lengths	length	NOUN
eurjchem-1512	89	36	,	,	PUNCT
eurjchem-1512	89	37	as	as	ADP
eurjchem-1512	89	38	atives	ative	VERB
eurjchem-1512	90	1	[	[	X
eurjchem-1512	90	2	34,35	34,35	NOUN
eurjchem-1512	90	3	]	]	PUNCT
eurjchem-1512	90	4	.	.	PUNCT
eurjchem-1512	91	1	i	i	PRON
eurjchem-1512	91	2	are	be	AUX
eurjchem-1512	91	3	linked	link	VERB
eurjchem-1512	91	4	to	to	ADP
eurjchem-1512	91	5	a	a	DET
eurjchem-1512	91	6	ractions	raction	NOUN
eurjchem-1512	91	7	(	(	PUNCT
eurjchem-1512	91	8	table	table	NOUN
eurjchem-1512	91	9	as	as	ADP
eurjchem-1512	91	10	hydrogen‐b	hydrogen‐b	PROPN
eurjchem-1512	91	11	ming	me	VERB
eurjchem-1512	91	12	a	a	DET
eurjchem-1512	91	13	c(13	c(13	ADJ
eurjchem-1512	91	14	)	)	PUNCT
eurjchem-1512	91	15	ion	ion	NOUN
eurjchem-1512	91	16	.	.	PUNCT
eurjchem-1512	92	1	similarly	similarly	ADV
eurjchem-1512	92	2	,	,	PUNCT
eurjchem-1512	92	3	a	a	DET
eurjchem-1512	92	4	e	e	PROPN
eurjchem-1512	92	5	centroid	centroid	PROPN
eurjchem-1512	92	6	cg3	cg3	PROPN
eurjchem-1512	92	7	allel	allel	NOUN
eurjchem-1512	92	8	to	to	ADP
eurjchem-1512	92	9	the	the	DET
eurjchem-1512	92	10	[	[	X
eurjchem-1512	92	11	1	1	NUM
eurjchem-1512	92	12	d	d	NOUN
eurjchem-1512	92	13	c(10	c(10	NOUN
eurjchem-1512	92	14	)	)	PUNCT
eurjchem-1512	92	15	chains	chain	NOUN
eurjchem-1512	92	16	gure	gure	NOUN
eurjchem-1512	92	17	2	2	NUM
eurjchem-1512	92	18	)	)	PUNCT
eurjchem-1512	92	19	.	.	PUNCT
eurjchem-1512	93	1	ters	ter	NOUN
eurjchem-1512	93	2	of	of	ADP
eurjchem-1512	93	3	i	i	PRON
eurjchem-1512	93	4	were	be	AUX
eurjchem-1512	93	5	dft	dft	PROPN
eurjchem-1512	93	6	method	method	NOUN
eurjchem-1512	93	7	an	an	DET
eurjchem-1512	93	8	ng	ng	PROPN
eurjchem-1512	93	9	experimenta	experimenta	PROPN
eurjchem-1512	93	10	al	al	PROPN
eurjchem-1512	93	11	.	.	PUNCT
eurjchem-1512	93	12	/	/	SYM
eurjchem-1512	93	13	european	european	ADJ
eurjchem-1512	93	14	jou	jou	X
eurjchem-1512	93	15	experimen	experiman	NOUN
eurjchem-1512	93	16	1.405(3	1.405(3	NUM
eurjchem-1512	93	17	)	)	PUNCT
eurjchem-1512	93	18	1.344(3	1.344(3	NUM
eurjchem-1512	93	19	)	)	PUNCT
eurjchem-1512	93	20	1.359(2	1.359(2	NUM
eurjchem-1512	93	21	)	)	PUNCT
eurjchem-1512	93	22	1.418(3	1.418(3	NUM
eurjchem-1512	93	23	)	)	PUNCT
eurjchem-1512	93	24	1.456(2	1.456(2	NUM
eurjchem-1512	93	25	)	)	PUNCT
eurjchem-1512	93	26	1.450(2	1.450(2	NUM
eurjchem-1512	93	27	)	)	PUNCT
eurjchem-1512	93	28	1.459(2	1.459(2	NUM
eurjchem-1512	93	29	)	)	PUNCT
eurjchem-1512	93	30	1.376(2	1.376(2	NUM
eurjchem-1512	93	31	)	)	PUNCT
eurjchem-1512	93	32	1.371(2	1.371(2	NUM
eurjchem-1512	93	33	)	)	PUNCT
eurjchem-1512	93	34	1.454(2	1.454(2	NUM
eurjchem-1512	93	35	)	)	PUNCT
eurjchem-1512	93	36	1.455(3	1.455(3	NUM
eurjchem-1512	93	37	)	)	PUNCT
eurjchem-1512	93	38	1.408(2	1.408(2	NUM
eurjchem-1512	93	39	)	)	PUNCT
eurjchem-1512	93	40	1.360(3	1.360(3	NUM
eurjchem-1512	93	41	)	)	PUNCT
eurjchem-1512	93	42	113.3(2	113.3(2	NUM
eurjchem-1512	93	43	)	)	PUNCT
eurjchem-1512	93	44	117.4(2	117.4(2	NUM
eurjchem-1512	93	45	)	)	PUNCT
eurjchem-1512	93	46	2‐y	2‐y	NOUN
eurjchem-1512	93	47	,	,	PUNCT
eurjchem-1512	93	48	½+z	½+z	NUM
eurjchem-1512	93	49	;	;	PUNCT
eurjchem-1512	93	50	cg3	cg3	NOUN
eurjchem-1512	93	51	:	:	PUNCT
eurjchem-1512	93	52	c1	c1	PROPN
eurjchem-1512	93	53	–	–	PUNCT
eurjchem-1512	93	54	c	c	X
eurjchem-1512	93	55	ex	ex	X
eurjchem-1512	93	56	the	the	PRON
eurjchem-1512	93	57	.	.	PUNCT
eurjchem-1512	94	1	the	the	DET
eurjchem-1512	94	2	molecule	molecule	NOUN
eurjchem-1512	94	3	of	of	ADP
eurjchem-1512	94	4	c	c	PROPN
eurjchem-1512	94	5	s	s	PART
eurjchem-1512	94	6	and	and	CCONJ
eurjchem-1512	94	7	torsion	torsion	VERB
eurjchem-1512	94	8	a	a	DET
eurjchem-1512	94	9	ength	ength	NOUN
eurjchem-1512	94	10	is	be	AUX
eurjchem-1512	94	11	1.360	1.360	NUM
eurjchem-1512	94	12	(	(	PUNCT
eurjchem-1512	94	13	[	[	X
eurjchem-1512	94	14	33	33	NUM
eurjchem-1512	94	15	]	]	PUNCT
eurjchem-1512	94	16	.	.	PUNCT
eurjchem-1512	95	1	the	the	DET
eurjchem-1512	95	2	c	c	PROPN
eurjchem-1512	95	3	–	–	PUNCT
eurjchem-1512	95	4	n	n	VERB
eurjchem-1512	95	5	ngs	ng	NOUN
eurjchem-1512	95	6	(	(	PUNCT
eurjchem-1512	95	7	table	table	NOUN
eurjchem-1512	95	8	2	2	NUM
eurjchem-1512	95	9	)	)	PUNCT
eurjchem-1512	95	10	a	a	DET
eurjchem-1512	95	11	reported	report	VERB
eurjchem-1512	95	12	in	in	ADP
eurjchem-1512	95	13	o	o	PROPN
eurjchem-1512	95	14	a	a	DET
eurjchem-1512	95	15	three‐dimens	three‐dimen	NOUN
eurjchem-1512	95	16	3	3	NUM
eurjchem-1512	95	17	)	)	PUNCT
eurjchem-1512	95	18	.	.	PUNCT
eurjchem-1512	96	1	atom	atom	NOUN
eurjchem-1512	96	2	c7	c7	PROPN
eurjchem-1512	96	3	in	in	ADP
eurjchem-1512	96	4	bond	bond	NOUN
eurjchem-1512	96	5	donor	donor	NOUN
eurjchem-1512	96	6	to	to	AUX
eurjchem-1512	96	7	chain	chain	NOUN
eurjchem-1512	96	8	[	[	X
eurjchem-1512	96	9	36	36	NUM
eurjchem-1512	96	10	]	]	PUNCT
eurjchem-1512	96	11	run	run	VERB
eurjchem-1512	96	12	atom	atom	NOUN
eurjchem-1512	96	13	c13	c13	PROPN
eurjchem-1512	96	14	serv	serv	PROPN
eurjchem-1512	96	15	ii	ii	PROPN
eurjchem-1512	96	16	ring	ring	PROPN
eurjchem-1512	96	17	,	,	PUNCT
eurjchem-1512	96	18	so	so	ADV
eurjchem-1512	96	19	form	form	VERB
eurjchem-1512	96	20	101	101	NUM
eurjchem-1512	96	21	]	]	PUNCT
eurjchem-1512	96	22	direction	direction	NOUN
eurjchem-1512	96	23	.	.	PUNCT
eurjchem-1512	97	1	generates	generate	VERB
eurjchem-1512	97	2	a	a	DET
eurjchem-1512	97	3	cha	cha	NOUN
eurjchem-1512	97	4	e	e	NOUN
eurjchem-1512	97	5	calculated	calculate	VERB
eurjchem-1512	97	6	at	at	ADP
eurjchem-1512	97	7	nd	nd	ADV
eurjchem-1512	97	8	listed	list	VERB
eurjchem-1512	97	9	in	in	ADP
eurjchem-1512	97	10	tab	tab	PROPN
eurjchem-1512	97	11	al	al	PROPN
eurjchem-1512	97	12	values	value	NOUN
eurjchem-1512	97	13	.	.	PUNCT
eurjchem-1512	98	1	as	as	SCONJ
eurjchem-1512	98	2	ca	can	AUX
eurjchem-1512	98	3	urnal	urnal	ADJ
eurjchem-1512	98	4	of	of	ADP
eurjchem-1512	98	5	chemist	chemist	NOUN
eurjchem-1512	98	6	ntal	ntal	NOUN
eurjchem-1512	98	7	(	(	PUNCT
eurjchem-1512	98	8	x‐ray	x‐ray	PROPN
eurjchem-1512	98	9	)	)	PUNCT
eurjchem-1512	98	10	h···a	h···a	PROPN
eurjchem-1512	98	11	3.0366	3.0366	NUM
eurjchem-1512	98	12	2.9845	2.9845	NUM
eurjchem-1512	98	13	c6	c6	PROPN
eurjchem-1512	98	14	ring	ring	NOUN
eurjchem-1512	98	15	cg4	cg4	NOUN
eurjchem-1512	98	16	:	:	PUNCT
eurjchem-1512	98	17	c16	c16	PROPN
eurjchem-1512	98	18	–	–	PUNCT
eurjchem-1512	98	19	c	c	PROPN
eurjchem-1512	98	20	xperimental	xperimental	NOUN
eurjchem-1512	98	21	(	(	PUNCT
eurjchem-1512	98	22	x‐ra	x‐ra	NOUN
eurjchem-1512	98	23	oretical	oretical	ADJ
eurjchem-1512	98	24	(	(	PUNCT
eurjchem-1512	98	25	dft	dft	PROPN
eurjchem-1512	98	26	/	/	SYM
eurjchem-1512	98	27	b3	b3	PROPN
eurjchem-1512	98	28	compound	compound	NOUN
eurjchem-1512	98	29	i	i	PRON
eurjchem-1512	98	30	showin	showin	VERB
eurjchem-1512	98	31	ngles	ngles	ADJ
eurjchem-1512	98	32	(	(	PUNCT
eurjchem-1512	98	33	3	3	X
eurjchem-1512	98	34	)	)	PUNCT
eurjchem-1512	98	35	å	å	NOUN
eurjchem-1512	98	36	,	,	PUNCT
eurjchem-1512	98	37	bond	bond	NOUN
eurjchem-1512	98	38	are	be	AUX
eurjchem-1512	98	39	as	as	ADP
eurjchem-1512	98	40	other	other	ADJ
eurjchem-1512	98	41	sional	sional	ADJ
eurjchem-1512	98	42	n	n	CCONJ
eurjchem-1512	98	43	the	the	DET
eurjchem-1512	98	44	o	o	X
eurjchem-1512	98	45	the	the	DET
eurjchem-1512	98	46	nning	nne	VERB
eurjchem-1512	98	47	ves	f	NOUN
eurjchem-1512	98	48	as	as	ADP
eurjchem-1512	98	49	ming	me	VERB
eurjchem-1512	98	50	a	a	DET
eurjchem-1512	98	51	the	the	DET
eurjchem-1512	98	52	ain	ain	NOUN
eurjchem-1512	98	53	of	of	ADP
eurjchem-1512	98	54	t	t	PROPN
eurjchem-1512	98	55	the	the	DET
eurjchem-1512	98	56	ble	ble	ADJ
eurjchem-1512	98	57	2	2	NUM
eurjchem-1512	98	58	,	,	PUNCT
eurjchem-1512	98	59	an	an	DET
eurjchem-1512	98	60	be	be	AUX
eurjchem-1512	98	61	seen	see	VERB
eurjchem-1512	98	62	expe	expe	ADJ
eurjchem-1512	98	63	bond	bond	NOUN
eurjchem-1512	98	64	supe	supe	NOUN
eurjchem-1512	98	65	(	(	PUNCT
eurjchem-1512	98	66	blac	blac	PROPN
eurjchem-1512	98	67	rms	rm	VERB
eurjchem-1512	98	68	resu	resu	PROPN
eurjchem-1512	98	69	repr	repr	PROPN
eurjchem-1512	98	70	betw	betw	PROPN
eurjchem-1512	98	71	can	can	AUX
eurjchem-1512	98	72	were	be	AUX
eurjchem-1512	98	73	whe	whe	VERB
eurjchem-1512	98	74	the	the	DET
eurjchem-1512	98	75	c	c	PROPN
eurjchem-1512	98	76	3.3	3.3	NUM
eurjchem-1512	98	77	.	.	PUNCT
eurjchem-1512	99	1	chem	chem	PROPN
eurjchem-1512	99	2	t	t	PROPN
eurjchem-1512	99	3	high	high	ADJ
eurjchem-1512	99	4	part	part	NOUN
eurjchem-1512	99	5	invo	invo	PROPN
eurjchem-1512	99	6	try	try	VERB
eurjchem-1512	99	7	8	8	NUM
eurjchem-1512	99	8	(	(	PUNCT
eurjchem-1512	99	9	1	1	NUM
eurjchem-1512	99	10	)	)	PUNCT
eurjchem-1512	99	11	(	(	PUNCT
eurjchem-1512	99	12	2017	2017	NUM
eurjchem-1512	99	13	)	)	PUNCT
eurjchem-1512	99	14	1	1	NUM
eurjchem-1512	99	15	d···a	d···a	PROPN
eurjchem-1512	99	16	3.83	3.83	NUM
eurjchem-1512	99	17	3.91	3.91	NUM
eurjchem-1512	99	18	c21	c21	NOUN
eurjchem-1512	99	19	ring	ring	NOUN
eurjchem-1512	99	20	.	.	PUNCT
eurjchem-1512	100	1	ay	ay	X
eurjchem-1512	100	2	)	)	PUNCT
eurjchem-1512	100	3	3lyp	3lyp	NUM
eurjchem-1512	100	4	)	)	PUNCT
eurjchem-1512	100	5	ng	ng	PROPN
eurjchem-1512	100	6	the	the	DET
eurjchem-1512	100	7	atom	atom	NOUN
eurjchem-1512	100	8	labelin	labelin	PROPN
eurjchem-1512	100	9	n	n	PROPN
eurjchem-1512	100	10	in	in	ADP
eurjchem-1512	100	11	table	table	NOUN
eurjchem-1512	100	12	2	2	NUM
eurjchem-1512	100	13	,	,	PUNCT
eurjchem-1512	100	14	th	th	X
eurjchem-1512	100	15	erimental	erimental	ADJ
eurjchem-1512	100	16	value	value	NOUN
eurjchem-1512	101	1	d	d	PROPN
eurjchem-1512	101	2	lengths	length	NOUN
eurjchem-1512	101	3	is	be	AUX
eurjchem-1512	101	4	erimposition	erimposition	NOUN
eurjchem-1512	101	5	o	o	NOUN
eurjchem-1512	101	6	ck	ck	NOUN
eurjchem-1512	101	7	)	)	PUNCT
eurjchem-1512	101	8	and	and	CCONJ
eurjchem-1512	101	9	its	its	PRON
eurjchem-1512	101	10	df	df	PROPN
eurjchem-1512	101	11	se	se	X
eurjchem-1512	101	12	of	of	ADP
eurjchem-1512	101	13	0.332	0.332	NUM
eurjchem-1512	101	14	å	å	PROPN
eurjchem-1512	101	15	ult	ult	NOUN
eurjchem-1512	101	16	,	,	PUNCT
eurjchem-1512	101	17	it	it	PRON
eurjchem-1512	101	18	may	may	AUX
eurjchem-1512	101	19	be	be	AUX
eurjchem-1512	101	20	c	c	NOUN
eurjchem-1512	101	21	roduce	roduce	VERB
eurjchem-1512	101	22	the	the	DET
eurjchem-1512	101	23	geom	geom	PROPN
eurjchem-1512	101	24	ween	ween	PROPN
eurjchem-1512	101	25	the	the	DET
eurjchem-1512	101	26	calcul	calcul	PROPN
eurjchem-1512	101	27	be	be	AUX
eurjchem-1512	101	28	attributed	attribute	VERB
eurjchem-1512	101	29	t	t	NOUN
eurjchem-1512	101	30	e	e	PRON
eurjchem-1512	101	31	carried	carry	VERB
eurjchem-1512	101	32	out	out	ADP
eurjchem-1512	101	33	w	w	PROPN
eurjchem-1512	101	34	ereas	ereas	PROPN
eurjchem-1512	101	35	the	the	DET
eurjchem-1512	101	36	exper	exper	PROPN
eurjchem-1512	101	37	crystalline	crystalline	PROPN
eurjchem-1512	101	38	state	state	PROPN
eurjchem-1512	101	39	frontier	frontier	NOUN
eurjchem-1512	101	40	molec	molec	PROPN
eurjchem-1512	101	41	mical	mical	ADJ
eurjchem-1512	101	42	reactivity	reactivity	NOUN
eurjchem-1512	101	43	the	the	DET
eurjchem-1512	101	44	lowest	low	ADJ
eurjchem-1512	101	45	uno	uno	PROPN
eurjchem-1512	101	46	hest	hest	PROPN
eurjchem-1512	101	47	occupied	occupy	VERB
eurjchem-1512	101	48	ticular	ticular	ADJ
eurjchem-1512	101	49	interest	interest	NOUN
eurjchem-1512	101	50	olved	olve	VERB
eurjchem-1512	101	51	in	in	ADP
eurjchem-1512	101	52	chemica	chemica	PROPN
eurjchem-1512	101	53	1‐7	1‐7	NUM
eurjchem-1512	101	54	theoretical	theoretical	ADJ
eurjchem-1512	101	55	(	(	PUNCT
eurjchem-1512	101	56	df	df	PROPN
eurjchem-1512	101	57	1.424	1.424	NUM
eurjchem-1512	101	58	1.370	1.370	NUM
eurjchem-1512	101	59	1.435	1.435	NUM
eurjchem-1512	101	60	1.463	1.463	NUM
eurjchem-1512	101	61	1.463	1.463	NUM
eurjchem-1512	101	62	1.458	1.458	NUM
eurjchem-1512	101	63	1.467	1.467	NUM
eurjchem-1512	101	64	1.384	1.384	NUM
eurjchem-1512	101	65	1.385	1.385	NUM
eurjchem-1512	101	66	1.455	1.455	NUM
eurjchem-1512	101	67	1.465	1.465	NUM
eurjchem-1512	101	68	1.416	1.416	NUM
eurjchem-1512	101	69	1.352	1.352	NUM
eurjchem-1512	101	70	113.7	113.7	NUM
eurjchem-1512	101	71	117.7	117.7	NUM
eurjchem-1512	101	72	a	a	DET
eurjchem-1512	101	73	36	36	NUM
eurjchem-1512	101	74	(	(	PUNCT
eurjchem-1512	101	75	2	2	NUM
eurjchem-1512	101	76	)	)	PUNCT
eurjchem-1512	101	77	10	10	NUM
eurjchem-1512	101	78	(	(	PUNCT
eurjchem-1512	101	79	2	2	NUM
eurjchem-1512	101	80	)	)	PUNCT
eurjchem-1512	101	81	ng	ng	PROPN
eurjchem-1512	101	82	scheme	scheme	NOUN
eurjchem-1512	101	83	.	.	PUNCT
eurjchem-1512	102	1	he	he	PRON
eurjchem-1512	102	2	bond	bond	VERB
eurjchem-1512	102	3	length	length	NOUN
eurjchem-1512	102	4	es	es	PROPN
eurjchem-1512	102	5	.	.	PUNCT
eurjchem-1512	103	1	the	the	DET
eurjchem-1512	103	2	bigges	bigge	NOUN
eurjchem-1512	103	3	0.078	0.078	NUM
eurjchem-1512	103	4	å	å	PROPN
eurjchem-1512	103	5	for	for	ADP
eurjchem-1512	103	6	f	f	PROPN
eurjchem-1512	103	7	the	the	DET
eurjchem-1512	103	8	x‐ray	x‐ray	PROPN
eurjchem-1512	103	9	st	st	PROPN
eurjchem-1512	103	10	ft	ft	PROPN
eurjchem-1512	103	11	(	(	PUNCT
eurjchem-1512	103	12	red	red	ADJ
eurjchem-1512	103	13	)	)	PUNCT
eurjchem-1512	103	14	optim	optim	NOUN
eurjchem-1512	103	15	was	be	AUX
eurjchem-1512	103	16	given	give	VERB
eurjchem-1512	103	17	in	in	SCONJ
eurjchem-1512	103	18	concluded	conclude	VERB
eurjchem-1512	103	19	that	that	SCONJ
eurjchem-1512	103	20	metry	metry	NOUN
eurjchem-1512	103	21	of	of	ADP
eurjchem-1512	103	22	compo	compo	NOUN
eurjchem-1512	103	23	lated	late	VERB
eurjchem-1512	103	24	and	and	CCONJ
eurjchem-1512	103	25	obser	obser	NOUN
eurjchem-1512	103	26	to	to	ADP
eurjchem-1512	103	27	the	the	DET
eurjchem-1512	103	28	fact	fact	NOUN
eurjchem-1512	103	29	that	that	SCONJ
eurjchem-1512	103	30	with	with	ADP
eurjchem-1512	103	31	isolated	isolated	ADJ
eurjchem-1512	103	32	mo	mo	PROPN
eurjchem-1512	103	33	imental	imental	ADJ
eurjchem-1512	103	34	values	value	NOUN
eurjchem-1512	103	35	e.	e.	PROPN
eurjchem-1512	103	36	cular	cular	ADJ
eurjchem-1512	103	37	orbitals	orbital	NOUN
eurjchem-1512	103	38	(	(	PUNCT
eurjchem-1512	103	39	y	y	PROPN
eurjchem-1512	103	40	in	in	ADP
eurjchem-1512	103	41	solvent	solvent	PROPN
eurjchem-1512	103	42	me	i	PRON
eurjchem-1512	103	43	occupied	occupy	VERB
eurjchem-1512	103	44	molec	molec	NOUN
eurjchem-1512	103	45	molecular	molecular	ADJ
eurjchem-1512	103	46	orb	orb	NOUN
eurjchem-1512	103	47	as	as	SCONJ
eurjchem-1512	103	48	these	these	PRON
eurjchem-1512	103	49	are	be	AUX
eurjchem-1512	103	50	t	t	PROPN
eurjchem-1512	103	51	al	al	PROPN
eurjchem-1512	103	52	reactions	reaction	NOUN
eurjchem-1512	103	53	[	[	PUNCT
eurjchem-1512	103	54	37	37	NUM
eurjchem-1512	103	55	t	t	PROPN
eurjchem-1512	103	56	/	/	SYM
eurjchem-1512	103	57	b3lyp	b3lyp	NOUN
eurjchem-1512	103	58	)	)	PUNCT
eurjchem-1512	104	1	d	d	X
eurjchem-1512	104	2	–	–	PUNCT
eurjchem-1512	104	3	h···a	h···a	PROPN
eurjchem-1512	104	4	144.98	144.98	NUM
eurjchem-1512	104	5	159.87	159.87	NUM
eurjchem-1512	104	6	s	s	NOUN
eurjchem-1512	104	7	are	be	AUX
eurjchem-1512	104	8	extremel	extremel	X
eurjchem-1512	104	9	st	st	NOUN
eurjchem-1512	104	10	deviation	deviation	NOUN
eurjchem-1512	104	11	of	of	ADP
eurjchem-1512	104	12	c7	c7	PROPN
eurjchem-1512	104	13	–	–	PUNCT
eurjchem-1512	104	14	c6	c6	PROPN
eurjchem-1512	104	15	bond	bond	NOUN
eurjchem-1512	104	16	.	.	PUNCT
eurjchem-1512	105	1	tructure	tructure	NOUN
eurjchem-1512	105	2	of	of	ADP
eurjchem-1512	105	3	the	the	DET
eurjchem-1512	105	4	mized	mize	VERB
eurjchem-1512	105	5	counterp	counterp	NOUN
eurjchem-1512	105	6	figure	figure	NOUN
eurjchem-1512	105	7	3	3	NUM
eurjchem-1512	105	8	.	.	PUNCT
eurjchem-1512	106	1	acco	acco	PROPN
eurjchem-1512	106	2	the	the	DET
eurjchem-1512	106	3	b3lyp	b3lyp	PROPN
eurjchem-1512	106	4	cal	cal	PROPN
eurjchem-1512	106	5	ound	ound	PROPN
eurjchem-1512	106	6	i.	i.	PROPN
eurjchem-1512	106	7	the	the	DET
eurjchem-1512	106	8	sm	sm	PROPN
eurjchem-1512	106	9	rved	rve	VERB
eurjchem-1512	106	10	geometric	geometric	ADJ
eurjchem-1512	106	11	t	t	NOUN
eurjchem-1512	106	12	the	the	DET
eurjchem-1512	106	13	theoretica	theoretica	PROPN
eurjchem-1512	106	14	olecules	olecule	NOUN
eurjchem-1512	106	15	in	in	ADP
eurjchem-1512	106	16	the	the	DET
eurjchem-1512	106	17	g	g	NOUN
eurjchem-1512	106	18	were	be	AUX
eurjchem-1512	106	19	based	base	VERB
eurjchem-1512	106	20	on	on	ADP
eurjchem-1512	106	21	(	(	PUNCT
eurjchem-1512	106	22	fmos	fmos	PROPN
eurjchem-1512	106	23	)	)	PUNCT
eurjchem-1512	106	24	,	,	PUNCT
eurjchem-1512	106	25	total	total	NOUN
eurjchem-1512	106	26	e	e	NOUN
eurjchem-1512	106	27	edia	edia	VERB
eurjchem-1512	106	28	cular	cular	ADJ
eurjchem-1512	106	29	orbital	orbital	NOUN
eurjchem-1512	106	30	(	(	PUNCT
eurjchem-1512	106	31	l	l	PROPN
eurjchem-1512	106	32	bital	bital	PROPN
eurjchem-1512	106	33	(	(	PUNCT
eurjchem-1512	106	34	homo	homo	NOUN
eurjchem-1512	106	35	)	)	PUNCT
eurjchem-1512	106	36	the	the	DET
eurjchem-1512	106	37	orbitals	orbital	NOUN
eurjchem-1512	106	38	mo	mo	PROPN
eurjchem-1512	106	39	7	7	NUM
eurjchem-1512	106	40	]	]	PUNCT
eurjchem-1512	106	41	.	.	PUNCT
eurjchem-1512	107	1	3	3	NUM
eurjchem-1512	107	2	ly	ly	ADV
eurjchem-1512	107	3	close	close	ADV
eurjchem-1512	107	4	to	to	ADP
eurjchem-1512	107	5	the	the	DET
eurjchem-1512	107	6	f	f	PROPN
eurjchem-1512	107	7	the	the	DET
eurjchem-1512	107	8	selected	select	VERB
eurjchem-1512	107	9	furthermore	furthermore	ADV
eurjchem-1512	107	10	,	,	PUNCT
eurjchem-1512	107	11	e	e	NOUN
eurjchem-1512	107	12	compound	compound	VERB
eurjchem-1512	107	13	i	i	PRON
eurjchem-1512	107	14	part	part	VERB
eurjchem-1512	107	15	,	,	PUNCT
eurjchem-1512	107	16	giving	give	VERB
eurjchem-1512	107	17	a	a	DET
eurjchem-1512	107	18	ording	ording	NOUN
eurjchem-1512	107	19	to	to	ADP
eurjchem-1512	107	20	this	this	DET
eurjchem-1512	107	21	culations	culation	NOUN
eurjchem-1512	107	22	well	well	ADV
eurjchem-1512	107	23	mall	mall	NOUN
eurjchem-1512	107	24	differences	difference	NOUN
eurjchem-1512	107	25	cal	cal	PROPN
eurjchem-1512	107	26	parameters	parameter	NOUN
eurjchem-1512	107	27	al	al	PROPN
eurjchem-1512	107	28	calculations	calculation	NOUN
eurjchem-1512	107	29	gaseous	gaseous	ADJ
eurjchem-1512	107	30	phase	phase	NOUN
eurjchem-1512	107	31	n	n	PRON
eurjchem-1512	107	32	molecules	molecule	NOUN
eurjchem-1512	107	33	in	in	ADP
eurjchem-1512	107	34	energies	energy	NOUN
eurjchem-1512	107	35	and	and	CCONJ
eurjchem-1512	107	36	umo	umo	ADJ
eurjchem-1512	107	37	)	)	PUNCT
eurjchem-1512	107	38	and	and	CCONJ
eurjchem-1512	107	39	the	the	PRON
eurjchem-1512	107	40	are	be	AUX
eurjchem-1512	107	41	often	often	ADV
eurjchem-1512	107	42	of	of	ADP
eurjchem-1512	107	43	ost	ost	VERB
eurjchem-1512	107	44	commonly	commonly	ADV
eurjchem-1512	107	45	4	4	NUM
eurjchem-1512	107	46	table	table	NOUN
eurjchem-1512	107	47	4	4	NUM
eurjchem-1512	107	48	.	.	PUNCT
eurjchem-1512	107	49	calcula	calcula	PROPN
eurjchem-1512	107	50	etotal	etotal	PROPN
eurjchem-1512	107	51	(	(	PUNCT
eurjchem-1512	107	52	hartree	hartree	ADJ
eurjchem-1512	107	53	)	)	PUNCT
eurjchem-1512	107	54	ehomo	ehomo	NOUN
eurjchem-1512	107	55	(	(	PUNCT
eurjchem-1512	107	56	ev	ev	INTJ
eurjchem-1512	107	57	)	)	PUNCT
eurjchem-1512	107	58	elumo	elumo	NOUN
eurjchem-1512	107	59	(	(	PUNCT
eurjchem-1512	107	60	ev	ev	INTJ
eurjchem-1512	107	61	)	)	PUNCT
eurjchem-1512	107	62	δe	δe	NOUN
eurjchem-1512	107	63	(	(	PUNCT
eurjchem-1512	107	64	ev	ev	INTJ
eurjchem-1512	107	65	)	)	PUNCT
eurjchem-1512	107	66	d	d	PROPN
eurjchem-1512	107	67	(	(	PUNCT
eurjchem-1512	107	68	debye	debye	ADJ
eurjchem-1512	107	69	)	)	PUNCT
eurjchem-1512	107	70			NUM
eurjchem-1512	107	71	(	(	PUNCT
eurjchem-1512	107	72	ev	ev	INTJ
eurjchem-1512	107	73	)	)	PUNCT
eurjchem-1512	107	74	s	s	PART
eurjchem-1512	107	75	(	(	PUNCT
eurjchem-1512	107	76	ev‐1	ev‐1	NOUN
eurjchem-1512	107	77	)	)	PUNCT
eurjchem-1512	107	78	μ	μ	PROPN
eurjchem-1512	107	79	(	(	PUNCT
eurjchem-1512	107	80	ev	ev	PROPN
eurjchem-1512	107	81	)	)	PUNCT
eurjchem-1512	107	82	χ	χ	NOUN
eurjchem-1512	107	83	(	(	PUNCT
eurjchem-1512	107	84	ev	ev	INTJ
eurjchem-1512	107	85	)	)	PUNCT
eurjchem-1512	107	86	ω	ω	PROPN
eurjchem-1512	107	87	(	(	PUNCT
eurjchem-1512	107	88	ev	ev	PROPN
eurjchem-1512	107	89	)	)	PUNCT
eurjchem-1512	107	90	f	f	PRON
eurjchem-1512	107	91	figure	figure	VERB
eurjchem-1512	107	92	the	the	DET
eurjchem-1512	107	93	hom	hom	NOUN
eurjchem-1512	107	94	such	such	ADJ
eurjchem-1512	107	95	propert	propert	NOUN
eurjchem-1512	107	96	molecule	molecule	NOUN
eurjchem-1512	107	97	to	to	ADP
eurjchem-1512	107	98	a	a	DET
eurjchem-1512	107	99	energy	energy	NOUN
eurjchem-1512	107	100	levels	level	NOUN
eurjchem-1512	107	101	b3lyp/6‐31	b3lyp/6‐31	VERB
eurjchem-1512	107	102	g	g	NOUN
eurjchem-1512	107	103	figure	figure	NOUN
eurjchem-1512	107	104	4	4	NUM
eurjchem-1512	107	105	,	,	PUNCT
eurjchem-1512	107	106	the	the	DET
eurjchem-1512	107	107	ring	ring	NOUN
eurjchem-1512	107	108	where	where	SCONJ
eurjchem-1512	107	109	th	th	X
eurjchem-1512	107	110	ated	ate	VERB
eurjchem-1512	107	111	energies	energy	NOUN
eurjchem-1512	107	112	,	,	PUNCT
eurjchem-1512	107	113	dipo	dipo	VERB
eurjchem-1512	107	114	gas	gas	NOUN
eurjchem-1512	107	115	pha	pha	PROPN
eurjchem-1512	107	116	‐1078.80	‐1078.80	NOUN
eurjchem-1512	108	1	‐0.19486	‐0.19486	NUM
eurjchem-1512	108	2	‐0.00883	‐0.00883	ADJ
eurjchem-1512	108	3	0.18603	0.18603	NUM
eurjchem-1512	108	4	1.9892	1.9892	NUM
eurjchem-1512	108	5	0.09302	0.09302	NUM
eurjchem-1512	108	6	10.7504	10.7504	NUM
eurjchem-1512	108	7	‐0.10183	‐0.10183	NOUN
eurjchem-1512	108	8	0.10183	0.10183	NUM
eurjchem-1512	108	9	0.05576	0.05576	NUM
eurjchem-1512	108	10	figure	figure	NOUN
eurjchem-1512	108	11	3	3	NUM
eurjchem-1512	108	12	.	.	PUNCT
eurjchem-1512	109	1	atom‐by‐	atom‐by‐	PROPN
eurjchem-1512	109	2	e	e	NOUN
eurjchem-1512	109	3	4	4	X
eurjchem-1512	109	4	.	.	X
eurjchem-1512	109	5	molecular	molecular	ADJ
eurjchem-1512	109	6	orb	orb	NOUN
eurjchem-1512	109	7	mo	mo	PROPN
eurjchem-1512	109	8	and	and	CCONJ
eurjchem-1512	109	9	lumo	lumo	NOUN
eurjchem-1512	109	10	a	a	DET
eurjchem-1512	109	11	ties	tie	NOUN
eurjchem-1512	109	12	as	as	SCONJ
eurjchem-1512	109	13	molecul	molecul	NOUN
eurjchem-1512	109	14	absorb	absorb	VERB
eurjchem-1512	109	15	light	light	NOUN
eurjchem-1512	109	16	.	.	PUNCT
eurjchem-1512	110	1	fig	fig	NOUN
eurjchem-1512	110	2	of	of	ADP
eurjchem-1512	110	3	the	the	DET
eurjchem-1512	110	4	homo	homo	NOUN
eurjchem-1512	110	5	a	a	DET
eurjchem-1512	110	6	g(d	g(d	PROPN
eurjchem-1512	110	7	,	,	PUNCT
eurjchem-1512	110	8	p	p	NOUN
eurjchem-1512	110	9	)	)	PUNCT
eurjchem-1512	110	10	level	level	NOUN
eurjchem-1512	110	11	for	for	ADP
eurjchem-1512	110	12	homos	homos	PROPN
eurjchem-1512	110	13	are	be	AUX
eurjchem-1512	110	14	ma	ma	PROPN
eurjchem-1512	110	15	he	he	PRON
eurjchem-1512	110	16	lumos	lumos	PROPN
eurjchem-1512	110	17	are	be	AUX
eurjchem-1512	110	18	p	p	X
eurjchem-1512	110	19	le	le	X
eurjchem-1512	110	20	moments	moment	NOUN
eurjchem-1512	110	21	,	,	PUNCT
eurjchem-1512	110	22	fronti	fronti	PROPN
eurjchem-1512	110	23	ase	ase	PROPN
eurjchem-1512	110	24	(	(	PUNCT
eurjchem-1512	110	25	ε=1	ε=1	PROPN
eurjchem-1512	110	26	)	)	PUNCT
eurjchem-1512	110	27	025	025	NUM
eurjchem-1512	110	28	6	6	NUM
eurjchem-1512	110	29	3	3	NUM
eurjchem-1512	110	30	4	4	NUM
eurjchem-1512	110	31	3	3	NUM
eurjchem-1512	110	32	6	6	NUM
eurjchem-1512	110	33	figure	figure	NOUN
eurjchem-1512	110	34	2	2	NUM
eurjchem-1512	110	35	.	.	PUNCT
eurjchem-1512	110	36	crys	cry	VERB
eurjchem-1512	110	37	‐atom	‐atom	NUM
eurjchem-1512	110	38	superimposi	superimposi	PROPN
eurjchem-1512	110	39	ital	ital	ADJ
eurjchem-1512	110	40	surfaces	surface	NOUN
eurjchem-1512	110	41	and	and	CCONJ
eurjchem-1512	110	42	e	e	NOUN
eurjchem-1512	110	43	are	be	AUX
eurjchem-1512	110	44	also	also	ADV
eurjchem-1512	110	45	impor	impor	ADJ
eurjchem-1512	110	46	lar	lar	ADJ
eurjchem-1512	110	47	reactivity	reactivity	NOUN
eurjchem-1512	110	48	a	a	DET
eurjchem-1512	110	49	gure	gure	NOUN
eurjchem-1512	110	50	4	4	NUM
eurjchem-1512	110	51	shows	show	VERB
eurjchem-1512	110	52	th	th	X
eurjchem-1512	110	53	and	and	CCONJ
eurjchem-1512	110	54	lumo	lumo	PROPN
eurjchem-1512	110	55	orbit	orbit	NOUN
eurjchem-1512	110	56	r	r	NOUN
eurjchem-1512	110	57	compound	compound	NOUN
eurjchem-1512	110	58	i.	i.	NOUN
eurjchem-1512	110	59	ainly	ainly	ADV
eurjchem-1512	110	60	localized	localize	VERB
eurjchem-1512	110	61	o	o	NOUN
eurjchem-1512	110	62	opulated	opulate	VERB
eurjchem-1512	110	63	on	on	ADP
eurjchem-1512	110	64	the	the	DET
eurjchem-1512	110	65	şahin	şahin	PROPN
eurjchem-1512	110	66	et	et	PROPN
eurjchem-1512	110	67	al	al	PROPN
eurjchem-1512	110	68	.	.	PUNCT
eurjchem-1512	110	69	/	/	PUNCT
eurjchem-1512	111	1	eu	eu	PROPN
eurjchem-1512	111	2	ier	ier	X
eurjchem-1512	111	3	orbital	orbital	ADJ
eurjchem-1512	111	4	energies	energy	NOUN
eurjchem-1512	111	5	benzene	benzene	NOUN
eurjchem-1512	111	6	(	(	PUNCT
eurjchem-1512	111	7	ε=2	ε=2	PROPN
eurjchem-1512	111	8	‐1078.8081	‐1078.8081	NUM
eurjchem-1512	111	9	‐0.19561	‐0.19561	PROPN
eurjchem-1512	111	10	‐0.00737	‐0.00737	NOUN
eurjchem-1512	111	11	0.18824	0.18824	NUM
eurjchem-1512	111	12	2.2604	2.2604	NUM
eurjchem-1512	111	13	0.09412	0.09412	NUM
eurjchem-1512	111	14	10.6247	10.6247	NUM
eurjchem-1512	111	15	‐0.10149	‐0.10149	ADP
eurjchem-1512	111	16	0.10149	0.10149	NUM
eurjchem-1512	111	17	0.05472	0.05472	NUM
eurjchem-1512	111	18	stal	stal	ADJ
eurjchem-1512	111	19	structure	structure	NOUN
eurjchem-1512	111	20	of	of	ADP
eurjchem-1512	111	21	com	com	NOUN
eurjchem-1512	111	22	ition	ition	NOUN
eurjchem-1512	111	23	of	of	ADP
eurjchem-1512	111	24	the	the	DET
eurjchem-1512	111	25	calcula	calcula	NOUN
eurjchem-1512	111	26	nergy	nergy	PROPN
eurjchem-1512	111	27	levels	level	NOUN
eurjchem-1512	111	28	for	for	ADP
eurjchem-1512	111	29	th	th	X
eurjchem-1512	111	30	tant	tant	NOUN
eurjchem-1512	111	31	in	in	ADP
eurjchem-1512	111	32	determ	determ	NOUN
eurjchem-1512	111	33	and	and	CCONJ
eurjchem-1512	111	34	the	the	DET
eurjchem-1512	111	35	ability	ability	NOUN
eurjchem-1512	111	36	he	he	PRON
eurjchem-1512	111	37	distributions	distribution	VERB
eurjchem-1512	111	38	tals	tal	NOUN
eurjchem-1512	111	39	computed	compute	VERB
eurjchem-1512	111	40	a	a	PRON
eurjchem-1512	111	41	as	as	SCONJ
eurjchem-1512	111	42	can	can	AUX
eurjchem-1512	111	43	be	be	AUX
eurjchem-1512	111	44	see	see	ADJ
eurjchem-1512	111	45	on	on	ADP
eurjchem-1512	111	46	the	the	DET
eurjchem-1512	111	47	around	around	NOUN
eurjchem-1512	111	48	in	in	ADP
eurjchem-1512	111	49	e	e	NOUN
eurjchem-1512	111	50	phenyl	phenyl	NOUN
eurjchem-1512	111	51	ring	ring	NOUN
eurjchem-1512	111	52	.	.	PUNCT
eurjchem-1512	112	1	uropean	uropean	ADJ
eurjchem-1512	112	2	journal	journal	PROPN
eurjchem-1512	112	3	o	o	PROPN
eurjchem-1512	112	4	s	s	PART
eurjchem-1512	112	5	and	and	CCONJ
eurjchem-1512	112	6	chemical	chemical	PROPN
eurjchem-1512	112	7	rea	rea	PROPN
eurjchem-1512	112	8	2.3	2.3	NUM
eurjchem-1512	112	9	)	)	PUNCT
eurjchem-1512	112	10	c	c	NOUN
eurjchem-1512	112	11	‐	‐	NOUN
eurjchem-1512	112	12	‐	‐	ADV
eurjchem-1512	112	13	‐	‐	ADV
eurjchem-1512	112	14	‐	‐	ADV
eurjchem-1512	112	15	mpound	mpound	NOUN
eurjchem-1512	113	1	i	i	PRON
eurjchem-1512	113	2	,	,	PUNCT
eurjchem-1512	113	3	showing	show	VERB
eurjchem-1512	113	4	ated	ated	ADJ
eurjchem-1512	113	5	structure	structure	NOUN
eurjchem-1512	113	6	(	(	PUNCT
eurjchem-1512	113	7	red	red	NOUN
eurjchem-1512	113	8	e	e	NOUN
eurjchem-1512	113	9	homo	homo	NOUN
eurjchem-1512	113	10	and	and	CCONJ
eurjchem-1512	113	11	lumo	lumo	NOUN
eurjchem-1512	113	12	mining	mining	NOUN
eurjchem-1512	113	13	of	of	ADP
eurjchem-1512	113	14	a	a	DET
eurjchem-1512	113	15	s	s	NOUN
eurjchem-1512	113	16	and	and	CCONJ
eurjchem-1512	113	17	at	at	ADP
eurjchem-1512	113	18	the	the	DET
eurjchem-1512	113	19	en	en	NOUN
eurjchem-1512	113	20	in	in	ADP
eurjchem-1512	113	21	ndole	ndole	PROPN
eurjchem-1512	113	22	w	w	PROPN
eurjchem-1512	113	23	(	(	PUNCT
eurjchem-1512	113	24	ben	ben	PROPN
eurjchem-1512	113	25	effec	effec	PROPN
eurjchem-1512	113	26	mom	mom	PROPN
eurjchem-1512	113	27	com	com	NOUN
eurjchem-1512	113	28	31	31	NUM
eurjchem-1512	113	29	g	g	NOUN
eurjchem-1512	113	30	tabl	tabl	NOUN
eurjchem-1512	113	31	of	of	ADP
eurjchem-1512	113	32	chemistry	chemistry	NOUN
eurjchem-1512	113	33	8	8	NUM
eurjchem-1512	113	34	(	(	PUNCT
eurjchem-1512	113	35	1	1	NUM
eurjchem-1512	113	36	activity	activity	NOUN
eurjchem-1512	113	37	descriptors	descriptor	NOUN
eurjchem-1512	113	38	chloroform	chloroform	NOUN
eurjchem-1512	113	39	(	(	PUNCT
eurjchem-1512	113	40	ε=4	ε=4	PROPN
eurjchem-1512	113	41	.	.	PUNCT
eurjchem-1512	114	1	‐1078.8122	‐1078.8122	NUM
eurjchem-1512	115	1	‐0.19659	‐0.19659	NUM
eurjchem-1512	115	2	‐0.00695	‐0.00695	NUM
eurjchem-1512	115	3	0.18964	0.18964	NUM
eurjchem-1512	115	4	2.4462	2.4462	NUM
eurjchem-1512	115	5	0.09482	0.09482	NUM
eurjchem-1512	115	6	10.5463	10.5463	NUM
eurjchem-1512	115	7	‐0.10177	‐0.10177	NOUN
eurjchem-1512	115	8	0.10177	0.10177	NUM
eurjchem-1512	115	9	0.05461	0.05461	NUM
eurjchem-1512	115	10	g	g	ADP
eurjchem-1512	115	11	the	the	DET
eurjchem-1512	115	12	formation	formation	NOUN
eurjchem-1512	115	13	of	of	ADP
eurjchem-1512	115	14	)	)	PUNCT
eurjchem-1512	115	15	over	over	ADP
eurjchem-1512	115	16	the	the	DET
eurjchem-1512	115	17	x‐ray	x‐ray	PROPN
eurjchem-1512	115	18	st	st	PROPN
eurjchem-1512	115	19	o	o	PROPN
eurjchem-1512	115	20	of	of	ADP
eurjchem-1512	115	21	the	the	DET
eurjchem-1512	115	22	title	title	NOUN
eurjchem-1512	115	23	comp	comp	NOUN
eurjchem-1512	115	24	we	we	PRON
eurjchem-1512	115	25	carried	carry	VERB
eurjchem-1512	115	26	ou	ou	ADP
eurjchem-1512	115	27	nzene	nzene	NOUN
eurjchem-1512	115	28	,	,	PUNCT
eurjchem-1512	115	29	ethanol	ethanol	NOUN
eurjchem-1512	115	30	,	,	PUNCT
eurjchem-1512	115	31	ct	ct	NUM
eurjchem-1512	115	32	to	to	ADP
eurjchem-1512	115	33	the	the	DET
eurjchem-1512	115	34	total	total	ADJ
eurjchem-1512	115	35	ment	ment	NOUN
eurjchem-1512	115	36	and	and	CCONJ
eurjchem-1512	115	37	che	che	PROPN
eurjchem-1512	115	38	mpound	mpound	PROPN
eurjchem-1512	115	39	.	.	PUNCT
eurjchem-1512	116	1	the	the	DET
eurjchem-1512	116	2	co	co	NOUN
eurjchem-1512	116	3	(	(	PUNCT
eurjchem-1512	116	4	d	d	PROPN
eurjchem-1512	116	5	,	,	PUNCT
eurjchem-1512	116	6	p	p	NOUN
eurjchem-1512	116	7	)	)	PUNCT
eurjchem-1512	116	8	level	level	NOUN
eurjchem-1512	116	9	usin	usin	NOUN
eurjchem-1512	116	10	le	le	ADP
eurjchem-1512	116	11	4	4	NUM
eurjchem-1512	116	12	.	.	NOUN
eurjchem-1512	116	13	1	1	NUM
eurjchem-1512	116	14	)	)	PUNCT
eurjchem-1512	116	15	(	(	PUNCT
eurjchem-1512	116	16	2017	2017	NUM
eurjchem-1512	116	17	)	)	PUNCT
eurjchem-1512	116	18	1‐7	1‐7	PROPN
eurjchem-1512	116	19	s.	s.	PROPN
eurjchem-1512	116	20	.9	.9	NUM
eurjchem-1512	116	21	)	)	PUNCT
eurjchem-1512	116	22	a	a	DET
eurjchem-1512	116	23	r42(32	r42(32	NOUN
eurjchem-1512	116	24	)	)	PUNCT
eurjchem-1512	116	25	rings	ring	NOUN
eurjchem-1512	116	26	.	.	PUNCT
eurjchem-1512	117	1	ructure	ructure	NOUN
eurjchem-1512	117	2	(	(	PUNCT
eurjchem-1512	117	3	black	black	NOUN
eurjchem-1512	117	4	)	)	PUNCT
eurjchem-1512	117	5	for	for	ADP
eurjchem-1512	117	6	ound	ound	ADV
eurjchem-1512	117	7	computed	compute	VERB
eurjchem-1512	117	8	at	at	ADP
eurjchem-1512	117	9	ut	ut	PROPN
eurjchem-1512	117	10	calculations	calculation	NOUN
eurjchem-1512	117	11	chloroform	chloroform	NOUN
eurjchem-1512	117	12	)	)	PUNCT
eurjchem-1512	117	13	in	in	ADP
eurjchem-1512	117	14	energy	energy	NOUN
eurjchem-1512	117	15	,	,	PUNCT
eurjchem-1512	117	16	homo	homo	NOUN
eurjchem-1512	117	17	mical	mical	ADJ
eurjchem-1512	117	18	reactivit	reactivit	PROPN
eurjchem-1512	117	19	omputations	omputation	NOUN
eurjchem-1512	117	20	we	we	PRON
eurjchem-1512	117	21	ng	ng	PROPN
eurjchem-1512	117	22	pcm	pcm	NOUN
eurjchem-1512	117	23	model	model	NOUN
eurjchem-1512	117	24	ethanol	ethanol	NOUN
eurjchem-1512	117	25	(	(	PUNCT
eurjchem-1512	117	26	ε=24.5	ε=24.5	PROPN
eurjchem-1512	117	27	‐1078.8161	‐1078.8161	PROPN
eurjchem-1512	117	28	‐0.19746	‐0.19746	PROPN
eurjchem-1512	117	29	‐0.00727	‐0.00727	PRON
eurjchem-1512	117	30	0.19019	0.19019	NUM
eurjchem-1512	117	31	2.6268	2.6268	NUM
eurjchem-1512	117	32	0.09510	0.09510	NUM
eurjchem-1512	117	33	10.5158	10.5158	NUM
eurjchem-1512	117	34	‐0.10237	‐0.10237	PROPN
eurjchem-1512	117	35	0.10237	0.10237	NUM
eurjchem-1512	117	36	0.05594	0.05594	NUM
eurjchem-1512	117	37	r	r	NOUN
eurjchem-1512	117	38	the	the	DET
eurjchem-1512	117	39	title	title	NOUN
eurjchem-1512	117	40	compoun	compoun	PROPN
eurjchem-1512	117	41	t	t	PROPN
eurjchem-1512	117	42	b3lyp/6‐31g(d	b3lyp/6‐31g(d	PROPN
eurjchem-1512	117	43	,	,	PUNCT
eurjchem-1512	117	44	p	p	NOUN
eurjchem-1512	117	45	in	in	ADP
eurjchem-1512	117	46	three	three	NUM
eurjchem-1512	117	47	kin	kin	ADJ
eurjchem-1512	117	48	order	order	NOUN
eurjchem-1512	117	49	to	to	PART
eurjchem-1512	117	50	evalua	evalua	VERB
eurjchem-1512	117	51	o	o	X
eurjchem-1512	117	52	and	and	CCONJ
eurjchem-1512	117	53	lumo	lumo	PROPN
eurjchem-1512	117	54	en	en	ADP
eurjchem-1512	117	55	ty	ty	PROPN
eurjchem-1512	117	56	descriptors	descriptor	NOUN
eurjchem-1512	117	57	ere	ere	PROPN
eurjchem-1512	117	58	done	do	VERB
eurjchem-1512	117	59	with	with	ADP
eurjchem-1512	117	60	and	and	CCONJ
eurjchem-1512	117	61	the	the	DET
eurjchem-1512	117	62	result	result	NOUN
eurjchem-1512	117	63	5	5	NUM
eurjchem-1512	117	64	)	)	PUNCT
eurjchem-1512	117	65	nd	nd	NOUN
eurjchem-1512	117	66	.	.	PUNCT
eurjchem-1512	118	1	p	p	X
eurjchem-1512	118	2	)	)	PUNCT
eurjchem-1512	118	3	level	level	NOUN
eurjchem-1512	118	4	.	.	PUNCT
eurjchem-1512	119	1	ds	ds	NOUN
eurjchem-1512	119	2	of	of	ADP
eurjchem-1512	119	3	solvent	solvent	NOUN
eurjchem-1512	119	4	ate	eat	VERB
eurjchem-1512	119	5	the	the	DET
eurjchem-1512	119	6	solvent	solvent	NOUN
eurjchem-1512	119	7	nergies	nergie	NOUN
eurjchem-1512	119	8	,	,	PUNCT
eurjchem-1512	119	9	dipole	dipole	NOUN
eurjchem-1512	119	10	of	of	ADP
eurjchem-1512	119	11	the	the	DET
eurjchem-1512	119	12	title	title	NOUN
eurjchem-1512	119	13	the	the	DET
eurjchem-1512	119	14	b3lyp/6‐	b3lyp/6‐	NOUN
eurjchem-1512	119	15	ts	ts	ADP
eurjchem-1512	119	16	are	be	AUX
eurjchem-1512	119	17	given	give	VERB
eurjchem-1512	119	18	in	in	ADP
eurjchem-1512	119	19	table	table	NOUN
eurjchem-1512	119	20	5	5	NUM
eurjchem-1512	119	21	.	.	PUNCT
eurjchem-1512	119	22	calcula	calcula	PROPN
eurjchem-1512	119	23	atom	atom	PROPN
eurjchem-1512	119	24	c1	c1	PROPN
eurjchem-1512	119	25	c2	c2	PROPN
eurjchem-1512	119	26	c3	c3	PROPN
eurjchem-1512	119	27	c4	c4	PROPN
eurjchem-1512	119	28	c5	c5	PROPN
eurjchem-1512	119	29	c6	c6	PROPN
eurjchem-1512	119	30	c7	c7	PROPN
eurjchem-1512	119	31	c8	c8	PROPN
eurjchem-1512	119	32	c9	c9	PROPN
eurjchem-1512	119	33	c10	c10	PROPN
eurjchem-1512	119	34	c11	c11	PROPN
eurjchem-1512	119	35	c12	c12	PROPN
eurjchem-1512	119	36	c13	c13	PROPN
eurjchem-1512	119	37	the	the	DET
eurjchem-1512	119	38	elect	elect	PROPN
eurjchem-1512	119	39	derivative	derivative	NOUN
eurjchem-1512	119	40	of	of	ADP
eurjchem-1512	119	41	electrons	electron	NOUN
eurjchem-1512	119	42	,	,	PUNCT
eurjchem-1512	119	43	wh	wh	NOUN
eurjchem-1512	119	44	average	average	NOUN
eurjchem-1512	119	45	of	of	ADP
eurjchem-1512	119	46	th	th	X
eurjchem-1512	119	47	(	(	PUNCT
eurjchem-1512	119	48	ea	ea	NOUN
eurjchem-1512	119	49	)	)	PUNCT
eurjchem-1512	119	50	.	.	PUNCT
eurjchem-1512	120	1	except	except	SCONJ
eurjchem-1512	120	2	definition	definition	NOUN
eurjchem-1512	120	3	of	of	ADP
eurjchem-1512	120	4	e	e	NOUN
eurjchem-1512	120	5	the	the	DET
eurjchem-1512	120	6	seco	seco	ADJ
eurjchem-1512	120	7	number	number	NOUN
eurjchem-1512	120	8	of	of	ADP
eurjchem-1512	120	9	el	el	PROPN
eurjchem-1512	120	10	called	call	VERB
eurjchem-1512	120	11	the	the	DET
eurjchem-1512	120	12	sof	sof	NOUN
eurjchem-1512	120	13	term	term	NOUN
eurjchem-1512	120	14	of	of	ADP
eurjchem-1512	120	15	the	the	DET
eurjchem-1512	120	16	io	io	PROPN
eurjchem-1512	120	17	η	η	PROPN
eurjchem-1512	120	18	the	the	DET
eurjchem-1512	120	19	elect	elect	PROPN
eurjchem-1512	120	20	attract	attract	VERB
eurjchem-1512	120	21	electro	electro	VERB
eurjchem-1512	120	22	these	these	DET
eurjchem-1512	120	23	con	con	NOUN
eurjchem-1512	120	24	softness	softness	NOUN
eurjchem-1512	120	25	of	of	ADP
eurjchem-1512	120	26	m	m	PROPN
eurjchem-1512	120	27	lumo	lumo	NOUN
eurjchem-1512	120	28	gap	gap	NOUN
eurjchem-1512	120	29	,	,	PUNCT
eurjchem-1512	120	30	an	an	DET
eurjchem-1512	120	31	stability	stability	NOUN
eurjchem-1512	120	32	and	and	CCONJ
eurjchem-1512	120	33	unfavorable	unfavorable	ADJ
eurjchem-1512	120	34	t	t	NOUN
eurjchem-1512	120	35	electrons	electron	NOUN
eurjchem-1512	120	36	fro	fro	NOUN
eurjchem-1512	120	37	related	relate	VERB
eurjchem-1512	120	38	to	to	ADP
eurjchem-1512	120	39	th	th	X
eurjchem-1512	120	40	indicates	indicate	VERB
eurjchem-1512	120	41	a	a	DET
eurjchem-1512	120	42	so	so	ADV
eurjchem-1512	120	43	large	large	ADJ
eurjchem-1512	120	44	contribu	contribu	NOUN
eurjchem-1512	120	45	of	of	ADP
eurjchem-1512	120	46	how	how	SCONJ
eurjchem-1512	120	47	easily	easily	ADV
eurjchem-1512	120	48	fields	field	VERB
eurjchem-1512	120	49	[	[	X
eurjchem-1512	120	50	38	38	NUM
eurjchem-1512	120	51	]	]	PUNCT
eurjchem-1512	120	52	.	.	PUNCT
eurjchem-1512	121	1	as	as	SCONJ
eurjchem-1512	121	2	can	can	PROPN
eurjchem-1512	121	3	b	b	PROPN
eurjchem-1512	121	4	homo‐lumo	homo‐lumo	VERB
eurjchem-1512	121	5	the	the	DET
eurjchem-1512	121	6	stability	stability	NOUN
eurjchem-1512	121	7	polarity	polarity	NOUN
eurjchem-1512	121	8	of	of	ADP
eurjchem-1512	121	9	the	the	DET
eurjchem-1512	121	10	ated	ate	VERB
eurjchem-1512	121	11	net	net	ADJ
eurjchem-1512	121	12	charges	charge	NOUN
eurjchem-1512	121	13	by	by	ADP
eurjchem-1512	121	14	m	m	PROPN
eurjchem-1512	121	15	0	0	NUM
eurjchem-1512	121	16	‐	‐	NOUN
eurjchem-1512	121	17	‐	‐	ADV
eurjchem-1512	121	18	‐	‐	ADV
eurjchem-1512	121	19	‐	‐	ADV
eurjchem-1512	121	20	0	0	PUNCT
eurjchem-1512	121	21	‐	‐	NOUN
eurjchem-1512	121	22	0	0	NUM
eurjchem-1512	121	23	‐	‐	NOUN
eurjchem-1512	121	24	‐	‐	ADV
eurjchem-1512	121	25	‐	‐	ADV
eurjchem-1512	121	26	‐	‐	VERB
eurjchem-1512	121	27	‐	‐	ADJ
eurjchem-1512	121	28	figure	figure	NOUN
eurjchem-1512	121	29	tronic	tronic	PROPN
eurjchem-1512	121	30	chemica	chemica	PROPN
eurjchem-1512	121	31	f	f	PROPN
eurjchem-1512	122	1	the	the	DET
eurjchem-1512	122	2	energy	energy	PROPN
eurjchem-1512	122	3	hich	hich	PROPN
eurjchem-1512	122	4	in	in	ADP
eurjchem-1512	122	5	a	a	DET
eurjchem-1512	122	6	finite	finite	NOUN
eurjchem-1512	122	7	he	he	PRON
eurjchem-1512	122	8	ionization	ionization	NOUN
eurjchem-1512	122	9	p	p	NOUN
eurjchem-1512	122	10	for	for	ADP
eurjchem-1512	122	11	a	a	DET
eurjchem-1512	122	12	differenc	differenc	NOUN
eurjchem-1512	122	13	electronegativit	electronegativit	NOUN
eurjchem-1512	122	14	nd	nd	ADP
eurjchem-1512	122	15	derivative	derivative	ADJ
eurjchem-1512	122	16	o	o	NOUN
eurjchem-1512	122	17	ectrons	ectron	NOUN
eurjchem-1512	122	18	is	be	AUX
eurjchem-1512	122	19	hard	hard	ADJ
eurjchem-1512	122	20	ftness	ftness	NOUN
eurjchem-1512	122	21	(	(	PUNCT
eurjchem-1512	122	22	s	s	NOUN
eurjchem-1512	122	23	)	)	PUNCT
eurjchem-1512	122	24	)	)	PUNCT
eurjchem-1512	122	25	,	,	PUNCT
eurjchem-1512	122	26	whi	whi	PROPN
eurjchem-1512	122	27	onization	onization	NOUN
eurjchem-1512	122	28	potent	potent	NOUN
eurjchem-1512	122	29	ip	ip	PRON
eurjchem-1512	122	30	ea	ea	NOUN
eurjchem-1512	122	31	trophilicity	trophilicity	NOUN
eurjchem-1512	122	32	,	,	PUNCT
eurjchem-1512	122	33	wh	wh	PROPN
eurjchem-1512	122	34	ons	ons	PROPN
eurjchem-1512	122	35	,	,	PUNCT
eurjchem-1512	122	36	is	be	AUX
eurjchem-1512	122	37	defined	define	VERB
eurjchem-1512	122	38	a	a	DET
eurjchem-1512	122	39	ncepts	ncept	NOUN
eurjchem-1512	122	40	play	play	VERB
eurjchem-1512	122	41	an	an	DET
eurjchem-1512	122	42	i	i	NOUN
eurjchem-1512	122	43	molecules	molecule	NOUN
eurjchem-1512	122	44	.	.	PUNCT
eurjchem-1512	123	1	a	a	DET
eurjchem-1512	123	2	ha	ha	INTJ
eurjchem-1512	123	3	nd	nd	INTJ
eurjchem-1512	123	4	a	a	DET
eurjchem-1512	123	5	large	large	ADJ
eurjchem-1512	123	6	hom	hom	X
eurjchem-1512	123	7	low	low	ADJ
eurjchem-1512	123	8	chemical	chemical	NOUN
eurjchem-1512	123	9	to	to	PART
eurjchem-1512	123	10	add	add	VERB
eurjchem-1512	123	11	electron	electron	NOUN
eurjchem-1512	123	12	om	om	PROPN
eurjchem-1512	123	13	low‐lying	low‐lye	VERB
eurjchem-1512	123	14	h	h	NOUN
eurjchem-1512	124	1	he	he	PRON
eurjchem-1512	124	2	homo‐lumo	homo‐lumo	VERB
eurjchem-1512	124	3	oft	oft	ADV
eurjchem-1512	124	4	molecule	molecule	VERB
eurjchem-1512	124	5	an	an	DET
eurjchem-1512	124	6	ution	ution	NOUN
eurjchem-1512	124	7	to	to	ADP
eurjchem-1512	124	8	the	the	DET
eurjchem-1512	124	9	po	po	PROPN
eurjchem-1512	124	10	y	y	PROPN
eurjchem-1512	124	11	the	the	DET
eurjchem-1512	124	12	electron	electron	PROPN
eurjchem-1512	124	13	d	d	PROPN
eurjchem-1512	124	14	een	een	PROPN
eurjchem-1512	124	15	seen	see	VERB
eurjchem-1512	124	16	in	in	ADP
eurjchem-1512	124	17	t	t	PROPN
eurjchem-1512	124	18	o	o	NOUN
eurjchem-1512	124	19	energy	energy	NOUN
eurjchem-1512	124	20	gaps	gap	NOUN
eurjchem-1512	124	21	,	,	PUNCT
eurjchem-1512	124	22	of	of	ADP
eurjchem-1512	124	23	the	the	DET
eurjchem-1512	124	24	molecu	molecu	PROPN
eurjchem-1512	124	25	e	e	NOUN
eurjchem-1512	124	26	solvent	solvent	NOUN
eurjchem-1512	124	27	.	.	PUNCT
eurjchem-1512	125	1	şahin	şahin	PROPN
eurjchem-1512	125	2	et	et	PROPN
eurjchem-1512	125	3	a	a	DET
eurjchem-1512	125	4	y	y	PROPN
eurjchem-1512	125	5	mulliken	mulliken	PROPN
eurjchem-1512	125	6	populat	populat	PROPN
eurjchem-1512	125	7	mulliken	mulliken	PROPN
eurjchem-1512	125	8	charges	charge	VERB
eurjchem-1512	125	9	0.370407	0.370407	NUM
eurjchem-1512	125	10	0.141493	0.141493	NUM
eurjchem-1512	125	11	0.085580	0.085580	NUM
eurjchem-1512	125	12	0.101664	0.101664	NUM
eurjchem-1512	125	13	0.097919	0.097919	NUM
eurjchem-1512	126	1	0.280416	0.280416	NUM
eurjchem-1512	126	2	0.080853	0.080853	NUM
eurjchem-1512	126	3	0.580953	0.580953	NUM
eurjchem-1512	126	4	0.023377	0.023377	NUM
eurjchem-1512	126	5	0.192327	0.192327	NUM
eurjchem-1512	126	6	0.011916	0.011916	NUM
eurjchem-1512	126	7	0.025349	0.025349	NUM
eurjchem-1512	126	8	0.021697	0.021697	NUM
eurjchem-1512	126	9	5	5	NUM
eurjchem-1512	126	10	.	.	PUNCT
eurjchem-1512	126	11	molecular	molecular	ADJ
eurjchem-1512	126	12	electr	electr	PROPN
eurjchem-1512	126	13	l	l	PROPN
eurjchem-1512	126	14	potential	potential	ADJ
eurjchem-1512	126	15	µ	µ	NOUN
eurjchem-1512	126	16	is	be	AUX
eurjchem-1512	126	17	with	with	ADP
eurjchem-1512	126	18	respect	respect	NOUN
eurjchem-1512	126	19	difference	difference	NOUN
eurjchem-1512	126	20	ver	ver	NOUN
eurjchem-1512	126	21	potential	potential	NOUN
eurjchem-1512	126	22	(	(	PUNCT
eurjchem-1512	126	23	ip	ip	NOUN
eurjchem-1512	126	24	)	)	PUNCT
eurjchem-1512	126	25	a	a	DET
eurjchem-1512	126	26	e	e	NOUN
eurjchem-1512	126	27	in	in	ADP
eurjchem-1512	126	28	sign	sign	NOUN
eurjchem-1512	126	29	,	,	PUNCT
eurjchem-1512	126	30	this	this	PRON
eurjchem-1512	126	31	i	i	PRON
eurjchem-1512	127	1	ty	ty	VERB
eurjchem-1512	127	2	χ	χ	X
eurjchem-1512	128	1	[	[	X
eurjchem-1512	128	2	38	38	NUM
eurjchem-1512	128	3	]	]	PUNCT
eurjchem-1512	128	4	.	.	PUNCT
eurjchem-1512	129	1	of	of	ADP
eurjchem-1512	129	2	the	the	DET
eurjchem-1512	129	3	energy	energy	NOUN
eurjchem-1512	129	4	w	w	PROPN
eurjchem-1512	129	5	dness	dness	PROPN
eurjchem-1512	129	6	η	η	PROPN
eurjchem-1512	129	7	(	(	PUNCT
eurjchem-1512	129	8	the	the	DET
eurjchem-1512	129	9	inv	inv	ADJ
eurjchem-1512	129	10	ich	ich	NOUN
eurjchem-1512	129	11	again	again	ADV
eurjchem-1512	129	12	may	may	AUX
eurjchem-1512	129	13	tial	tial	VERB
eurjchem-1512	129	14	and	and	CCONJ
eurjchem-1512	129	15	electro	electro	VERB
eurjchem-1512	129	16	hich	hich	NOUN
eurjchem-1512	129	17	measures	measure	NOUN
eurjchem-1512	129	18	as	as	ADP
eurjchem-1512	129	19	following	follow	VERB
eurjchem-1512	129	20	important	important	ADJ
eurjchem-1512	129	21	role	role	NOUN
eurjchem-1512	129	22	ard	ard	PROPN
eurjchem-1512	129	23	molecule	molecule	NOUN
eurjchem-1512	129	24	h	h	NOUN
eurjchem-1512	129	25	mo‐lumo	mo‐lumo	ADJ
eurjchem-1512	129	26	gap	gap	NOUN
eurjchem-1512	129	27	l	l	NOUN
eurjchem-1512	129	28	reactivity	reactivity	NOUN
eurjchem-1512	129	29	,	,	PUNCT
eurjchem-1512	129	30	as	as	ADP
eurjchem-1512	129	31	n	n	X
eurjchem-1512	129	32	to	to	ADP
eurjchem-1512	129	33	a	a	DET
eurjchem-1512	129	34	high‐lyin	high‐lyin	NOUN
eurjchem-1512	129	35	homo	homo	NOUN
eurjchem-1512	129	36	[	[	X
eurjchem-1512	129	37	39	39	NUM
eurjchem-1512	129	38	]	]	PUNCT
eurjchem-1512	129	39	.	.	PUNCT
eurjchem-1512	130	1	po	po	NOUN
eurjchem-1512	130	2	o	o	NOUN
eurjchem-1512	130	3	gap	gap	NOUN
eurjchem-1512	130	4	.	.	PUNCT
eurjchem-1512	131	1	a	a	DET
eurjchem-1512	131	2	smal	smal	NOUN
eurjchem-1512	131	3	nd	nd	ADP
eurjchem-1512	131	4	a	a	DET
eurjchem-1512	131	5	small	small	ADJ
eurjchem-1512	131	6	ene	ene	PROPN
eurjchem-1512	131	7	olarizability	olarizability	NOUN
eurjchem-1512	131	8	.	.	PUNCT
eurjchem-1512	132	1	so	so	ADV
eurjchem-1512	132	2	ensity	ensity	NOUN
eurjchem-1512	132	3	can	can	AUX
eurjchem-1512	132	4	be	be	AUX
eurjchem-1512	132	5	d	d	PRON
eurjchem-1512	132	6	able	able	ADJ
eurjchem-1512	132	7	4	4	NUM
eurjchem-1512	132	8	,	,	PUNCT
eurjchem-1512	132	9	we	we	PRON
eurjchem-1512	132	10	can	can	AUX
eurjchem-1512	132	11	the	the	DET
eurjchem-1512	132	12	hardness	hardness	NOUN
eurjchem-1512	132	13	,	,	PUNCT
eurjchem-1512	132	14	ule	ule	NOUN
eurjchem-1512	132	15	increase	increase	NOUN
eurjchem-1512	132	16	w	w	PROPN
eurjchem-1512	132	17	al	al	PROPN
eurjchem-1512	132	18	.	.	PUNCT
eurjchem-1512	132	19	/	/	SYM
eurjchem-1512	132	20	european	european	ADJ
eurjchem-1512	132	21	jou	jou	PROPN
eurjchem-1512	132	22	tion	tion	PROPN
eurjchem-1512	132	23	method	method	PROPN
eurjchem-1512	132	24	.	.	PUNCT
eurjchem-1512	133	1	rostatic	rostatic	ADJ
eurjchem-1512	133	2	potential	potential	NOUN
eurjchem-1512	133	3	m	m	AUX
eurjchem-1512	133	4	s	s	AUX
eurjchem-1512	133	5	given	give	VERB
eurjchem-1512	133	6	as	as	ADP
eurjchem-1512	133	7	the	the	PRON
eurjchem-1512	133	8	to	to	ADP
eurjchem-1512	133	9	the	the	DET
eurjchem-1512	133	10	numbe	numbe	NOUN
eurjchem-1512	133	11	sion	sion	NOUN
eurjchem-1512	133	12	is	be	AUX
eurjchem-1512	133	13	given	give	VERB
eurjchem-1512	133	14	a	a	PRON
eurjchem-1512	133	15	and	and	CCONJ
eurjchem-1512	133	16	electron	electron	NOUN
eurjchem-1512	133	17	af	af	PROPN
eurjchem-1512	133	18	is	be	AUX
eurjchem-1512	133	19	also	also	ADV
eurjchem-1512	133	20	the	the	DET
eurjchem-1512	133	21	mul	mul	PROPN
eurjchem-1512	133	22	with	with	ADP
eurjchem-1512	133	23	respect	respect	NOUN
eurjchem-1512	133	24	to	to	ADP
eurjchem-1512	133	25	verse	verse	NOUN
eurjchem-1512	133	26	quantity	quantity	NOUN
eurjchem-1512	133	27	be	be	AUX
eurjchem-1512	133	28	approximat	approximat	ADJ
eurjchem-1512	133	29	n	n	DET
eurjchem-1512	133	30	affinity	affinity	NOUN
eurjchem-1512	134	1	[	[	X
eurjchem-1512	134	2	38	38	NUM
eurjchem-1512	134	3	]	]	PUNCT
eurjchem-1512	134	4	.	.	PUNCT
eurjchem-1512	135	1	the	the	DET
eurjchem-1512	135	2	total	total	ADJ
eurjchem-1512	135	3	abili	abili	NOUN
eurjchem-1512	135	4	in	in	ADP
eurjchem-1512	135	5	the	the	DET
eurjchem-1512	135	6	hardnes	hardne	NOUN
eurjchem-1512	135	7	has	have	VERB
eurjchem-1512	135	8	a	a	DET
eurjchem-1512	135	9	large	large	ADJ
eurjchem-1512	135	10	ho	ho	PROPN
eurjchem-1512	135	11	implies	imply	VERB
eurjchem-1512	135	12	high	high	ADJ
eurjchem-1512	136	1	ki	ki	PROPN
eurjchem-1512	136	2	s	s	VERB
eurjchem-1512	136	3	it	it	PRON
eurjchem-1512	136	4	is	be	AUX
eurjchem-1512	136	5	energet	energet	NOUN
eurjchem-1512	136	6	ng	ng	PROPN
eurjchem-1512	136	7	lumo	lumo	NOUN
eurjchem-1512	136	8	,	,	PUNCT
eurjchem-1512	136	9	to	to	ADP
eurjchem-1512	136	10	ex	ex	PRON
eurjchem-1512	136	11	olarizability	olarizability	NOUN
eurjchem-1512	136	12	is	be	AUX
eurjchem-1512	136	13	l	l	NOUN
eurjchem-1512	136	14	homo‐lumo	homo‐lumo	NOUN
eurjchem-1512	136	15	ergy	ergy	NOUN
eurjchem-1512	136	16	gap	gap	NOUN
eurjchem-1512	136	17	will	will	AUX
eurjchem-1512	136	18	g	g	PROPN
eurjchem-1512	136	19	oftness	oftness	ADJ
eurjchem-1512	136	20	is	be	AUX
eurjchem-1512	136	21	a	a	DET
eurjchem-1512	136	22	mea	mea	NOUN
eurjchem-1512	136	23	distorted	distort	VERB
eurjchem-1512	136	24	by	by	ADP
eurjchem-1512	136	25	ext	ext	NOUN
eurjchem-1512	136	26	n	n	CCONJ
eurjchem-1512	136	27	conclude	conclude	VERB
eurjchem-1512	136	28	tha	tha	DET
eurjchem-1512	136	29	dipole	dipole	NOUN
eurjchem-1512	136	30	moment	moment	NOUN
eurjchem-1512	136	31	with	with	ADP
eurjchem-1512	136	32	the	the	DET
eurjchem-1512	136	33	incre	incre	ADJ
eurjchem-1512	136	34	urnal	urnal	NOUN
eurjchem-1512	136	35	of	of	ADP
eurjchem-1512	136	36	chemist	chemist	NOUN
eurjchem-1512	136	37	atom	atom	NOUN
eurjchem-1512	136	38	c14	c14	PROPN
eurjchem-1512	136	39	c15	c15	PROPN
eurjchem-1512	136	40	c16	c16	PROPN
eurjchem-1512	136	41	c17	c17	PROPN
eurjchem-1512	136	42	c18	c18	PROPN
eurjchem-1512	136	43	c19	c19	PROPN
eurjchem-1512	136	44	c20	c20	PROPN
eurjchem-1512	136	45	c21	c21	PROPN
eurjchem-1512	136	46	f1	f1	PROPN
eurjchem-1512	136	47	n1	n1	PROPN
eurjchem-1512	136	48	n2	n2	PROPN
eurjchem-1512	136	49	n3	n3	PROPN
eurjchem-1512	136	50	map	map	NOUN
eurjchem-1512	136	51	of	of	ADP
eurjchem-1512	136	52	compound	compound	NOUN
eurjchem-1512	136	53	first	first	ADV
eurjchem-1512	136	54	er	er	INTJ
eurjchem-1512	136	55	of	of	ADP
eurjchem-1512	136	56	as	as	ADP
eurjchem-1512	136	57	the	the	DET
eurjchem-1512	136	58	ffinity	ffinity	NOUN
eurjchem-1512	136	59	lliken	lliken	VERB
eurjchem-1512	136	60	(	(	PUNCT
eurjchem-1512	136	61	1	1	NUM
eurjchem-1512	136	62	)	)	PUNCT
eurjchem-1512	136	63	o	o	NOUN
eurjchem-1512	137	1	the	the	DET
eurjchem-1512	137	2	η‐1	η‐1	NOUN
eurjchem-1512	137	3	is	be	AUX
eurjchem-1512	137	4	ted	te	VERB
eurjchem-1512	137	5	in	in	ADP
eurjchem-1512	137	6	(	(	PUNCT
eurjchem-1512	137	7	2	2	X
eurjchem-1512	137	8	)	)	PUNCT
eurjchem-1512	137	9	ity	ity	NOUN
eurjchem-1512	137	10	to	to	ADP
eurjchem-1512	137	11	(	(	PUNCT
eurjchem-1512	137	12	3	3	NUM
eurjchem-1512	137	13	)	)	PUNCT
eurjchem-1512	137	14	s	s	NOUN
eurjchem-1512	137	15	and	and	CCONJ
eurjchem-1512	137	16	omo‐	omo‐	PRON
eurjchem-1512	137	17	inetic	inetic	ADJ
eurjchem-1512	137	18	ically	ically	ADV
eurjchem-1512	137	19	xtract	xtract	ADJ
eurjchem-1512	137	20	also	also	ADV
eurjchem-1512	137	21	o	o	NOUN
eurjchem-1512	137	22	gap	gap	NOUN
eurjchem-1512	137	23	give	give	VERB
eurjchem-1512	137	24	a	a	DET
eurjchem-1512	137	25	asure	asure	ADJ
eurjchem-1512	137	26	ternal	ternal	NOUN
eurjchem-1512	137	27	at	at	ADP
eurjchem-1512	137	28	the	the	DET
eurjchem-1512	137	29	t	t	PROPN
eurjchem-1512	137	30	and	and	CCONJ
eurjchem-1512	137	31	asing	asing	PROPN
eurjchem-1512	137	32	3.4	3.4	NUM
eurjchem-1512	137	33	.	.	PUNCT
eurjchem-1512	138	1	m	m	PROPN
eurjchem-1512	138	2	used	use	VERB
eurjchem-1512	138	3	nucl	nucl	PROPN
eurjchem-1512	138	4	inter	inter	PROPN
eurjchem-1512	138	5	char	char	PROPN
eurjchem-1512	138	6	pote	pote	PROPN
eurjchem-1512	138	7	dista	dista	PROPN
eurjchem-1512	138	8	expe	expe	PROPN
eurjchem-1512	138	9	inve	inve	PROPN
eurjchem-1512	138	10	pote	pote	NOUN
eurjchem-1512	138	11	meth	meth	NOUN
eurjchem-1512	138	12	elect	elect	PROPN
eurjchem-1512	138	13	nucl	nucl	PROPN
eurjchem-1512	138	14	well	well	INTJ
eurjchem-1512	138	15	of	of	ADP
eurjchem-1512	138	16	on	on	ADP
eurjchem-1512	138	17	subs	sub	NOUN
eurjchem-1512	138	18	that	that	PRON
eurjchem-1512	138	19	seen	see	VERB
eurjchem-1512	138	20	the	the	DET
eurjchem-1512	138	21	phen	phen	PROPN
eurjchem-1512	138	22	elect	elect	PROPN
eurjchem-1512	138	23	havi	havi	PROPN
eurjchem-1512	138	24	3.5	3.5	NUM
eurjchem-1512	138	25	.	.	PUNCT
eurjchem-1512	139	1	i	i	PRON
eurjchem-1512	139	2	müll	müll	PROPN
eurjchem-1512	139	3	dete	dete	PROPN
eurjchem-1512	139	4	acid	acid	PROPN
eurjchem-1512	139	5	syste	syste	PROPN
eurjchem-1512	139	6	liste	liste	PROPN
eurjchem-1512	139	7	that	that	PRON
eurjchem-1512	139	8	char	char	PROPN
eurjchem-1512	139	9	char	char	PROPN
eurjchem-1512	139	10	char	char	PROPN
eurjchem-1512	139	11	try	try	VERB
eurjchem-1512	139	12	8	8	NUM
eurjchem-1512	139	13	(	(	PUNCT
eurjchem-1512	139	14	1	1	NUM
eurjchem-1512	139	15	)	)	PUNCT
eurjchem-1512	139	16	(	(	PUNCT
eurjchem-1512	139	17	2017	2017	NUM
eurjchem-1512	139	18	)	)	PUNCT
eurjchem-1512	139	19	1	1	NUM
eurjchem-1512	139	20	m	m	NOUN
eurjchem-1512	139	21	i	i	PRON
eurjchem-1512	139	22	calculated	calculate	VERB
eurjchem-1512	139	23	at	at	ADP
eurjchem-1512	139	24	dft	dft	PROPN
eurjchem-1512	139	25	molecular	molecular	PROPN
eurjchem-1512	139	26	elec	elec	PROPN
eurjchem-1512	139	27	molecular	molecular	ADJ
eurjchem-1512	139	28	elec	elec	PROPN
eurjchem-1512	139	29	d	d	PROPN
eurjchem-1512	139	30	for	for	ADP
eurjchem-1512	139	31	the	the	DET
eurjchem-1512	139	32	qual	qual	PROPN
eurjchem-1512	139	33	leophilic	leophilic	PROPN
eurjchem-1512	139	34	reac	reac	PROPN
eurjchem-1512	139	35	ract‐tions	ract‐tion	NOUN
eurjchem-1512	139	36	betw	betw	VERB
eurjchem-1512	139	37	rges	rge	NOUN
eurjchem-1512	139	38	[	[	X
eurjchem-1512	139	39	41	41	NUM
eurjchem-1512	139	40	]	]	PUNCT
eurjchem-1512	139	41	and	and	CCONJ
eurjchem-1512	139	42	d	d	X
eurjchem-1512	139	43	ential	ential	NOUN
eurjchem-1512	139	44	in	in	ADP
eurjchem-1512	139	45	the	the	DET
eurjchem-1512	139	46	m	m	NOUN
eurjchem-1512	139	47	ance	ance	NOUN
eurjchem-1512	139	48	from	from	ADP
eurjchem-1512	139	49	a	a	DET
eurjchem-1512	139	50	m	m	NOUN
eurjchem-1512	139	51	eriences	erience	NOUN
eurjchem-1512	139	52	a	a	DET
eurjchem-1512	139	53	cert	cert	NOUN
eurjchem-1512	139	54	estigate	estigate	VERB
eurjchem-1512	139	55	the	the	DET
eurjchem-1512	139	56	rea	rea	PROPN
eurjchem-1512	139	57	entials	ential	NOUN
eurjchem-1512	139	58	were	be	AUX
eurjchem-1512	139	59	hod	hod	NOUN
eurjchem-1512	139	60	.	.	PUNCT
eurjchem-1512	140	1	the	the	DET
eurjchem-1512	140	2	negat	negat	PROPN
eurjchem-1512	140	3	trophilic	trophilic	PROPN
eurjchem-1512	140	4	react	react	VERB
eurjchem-1512	140	5	leophilic	leophilic	PROPN
eurjchem-1512	140	6	reactiv	reactiv	PROPN
eurjchem-1512	140	7	l	l	PROPN
eurjchem-1512	140	8	suited	suit	VERB
eurjchem-1512	140	9	for	for	ADP
eurjchem-1512	140	10	ana	ana	PROPN
eurjchem-1512	140	11	ne	ne	PROPN
eurjchem-1512	140	12	molecule	molecule	PROPN
eurjchem-1512	140	13	by	by	ADP
eurjchem-1512	140	14	strate	strate	NOUN
eurjchem-1512	140	15	interacti	interacti	VERB
eurjchem-1512	140	16	the	the	DET
eurjchem-1512	140	17	two	two	NUM
eurjchem-1512	140	18	specie	specie	NOUN
eurjchem-1512	140	19	n	n	NOUN
eurjchem-1512	140	20	in	in	ADP
eurjchem-1512	140	21	figure	figure	NOUN
eurjchem-1512	140	22	5	5	NUM
eurjchem-1512	140	23	,	,	PUNCT
eurjchem-1512	140	24	t	t	NOUN
eurjchem-1512	140	25	indole	indole	NOUN
eurjchem-1512	140	26	and	and	CCONJ
eurjchem-1512	140	27	ph	ph	ADJ
eurjchem-1512	140	28	nyl	nyl	NOUN
eurjchem-1512	140	29	and	and	CCONJ
eurjchem-1512	140	30	indole	indole	ADJ
eurjchem-1512	140	31	trophilic	trophilic	ADJ
eurjchem-1512	140	32	reacti	reacti	VERB
eurjchem-1512	140	33	ing	ing	ADJ
eurjchem-1512	140	34	high	high	ADV
eurjchem-1512	140	35	electro	electro	VERB
eurjchem-1512	140	36	mulliken	mulliken	NOUN
eurjchem-1512	140	37	popu	popu	ADV
eurjchem-1512	140	38	in	in	ADP
eurjchem-1512	140	39	addition	addition	NOUN
eurjchem-1512	140	40	to	to	AUX
eurjchem-1512	140	41	liken	liken	VERB
eurjchem-1512	140	42	populatio	populatio	PROPN
eurjchem-1512	140	43	ermination	ermination	NOUN
eurjchem-1512	140	44	of	of	ADP
eurjchem-1512	140	45	m	m	PROPN
eurjchem-1512	140	46	ity‐basicity	ity‐basicity	PROPN
eurjchem-1512	140	47	beh	beh	NOUN
eurjchem-1512	140	48	em	em	PRON
eurjchem-1512	140	49	.	.	PUNCT
eurjchem-1512	141	1	the	the	DET
eurjchem-1512	141	2	müllike	müllike	ADJ
eurjchem-1512	141	3	ed	ed	NOUN
eurjchem-1512	141	4	in	in	ADP
eurjchem-1512	141	5	table	table	NOUN
eurjchem-1512	141	6	5	5	NUM
eurjchem-1512	141	7	an	an	DET
eurjchem-1512	141	8	all	all	DET
eurjchem-1512	141	9	nitrogen	nitrogen	PROPN
eurjchem-1512	141	10	rge	rge	PROPN
eurjchem-1512	141	11	.	.	PUNCT
eurjchem-1512	142	1	the	the	DET
eurjchem-1512	142	2	n3	n3	PROPN
eurjchem-1512	142	3	a	a	DET
eurjchem-1512	142	4	rges	rge	NOUN
eurjchem-1512	142	5	,	,	PUNCT
eurjchem-1512	142	6	while	while	SCONJ
eurjchem-1512	142	7	the	the	DET
eurjchem-1512	142	8	rges	rge	NOUN
eurjchem-1512	142	9	.	.	PUNCT
eurjchem-1512	143	1	1‐7	1‐7	NUM
eurjchem-1512	143	2	mulli	mulli	NUM
eurjchem-1512	143	3	‐0.02	‐0.02	NOUN
eurjchem-1512	143	4	‐0.02	‐0.02	NOUN
eurjchem-1512	143	5	0.338	0.338	NUM
eurjchem-1512	143	6	‐0.08	‐0.08	ADJ
eurjchem-1512	143	7	‐0.09	‐0.09	NUM
eurjchem-1512	144	1	0.326	0.326	NUM
eurjchem-1512	144	2	‐0.09	‐0.09	NUM
eurjchem-1512	144	3	‐0.09	‐0.09	NUM
eurjchem-1512	144	4	‐0.31	‐0.31	ADJ
eurjchem-1512	144	5	‐0.55	‐0.55	ADJ
eurjchem-1512	144	6	‐0.48	‐0.48	PROPN
eurjchem-1512	144	7	‐0.57	‐0.57	X
eurjchem-1512	144	8	t	t	PROPN
eurjchem-1512	144	9	/	/	SYM
eurjchem-1512	144	10	b3lyp/6‐31g(d	b3lyp/6‐31g(d	PROPN
eurjchem-1512	144	11	,	,	PUNCT
eurjchem-1512	144	12	ctrostatic	ctrostatic	ADJ
eurjchem-1512	144	13	poten	poten	ADJ
eurjchem-1512	144	14	ctrostatic	ctrostatic	ADJ
eurjchem-1512	144	15	poten	poten	ADJ
eurjchem-1512	144	16	litative	litative	ADJ
eurjchem-1512	144	17	interpr	interpr	PROPN
eurjchem-1512	144	18	ctions	ction	NOUN
eurjchem-1512	145	1	[	[	X
eurjchem-1512	145	2	40	40	NUM
eurjchem-1512	145	3	]	]	PUNCT
eurjchem-1512	145	4	,	,	PUNCT
eurjchem-1512	145	5	ween	ween	PROPN
eurjchem-1512	145	6	polar	polar	ADJ
eurjchem-1512	145	7	spec	spec	PROPN
eurjchem-1512	145	8	define	define	VERB
eurjchem-1512	145	9	regions	region	NOUN
eurjchem-1512	145	10	o	o	NOUN
eurjchem-1512	145	11	molecule	molecule	NOUN
eurjchem-1512	145	12	[	[	X
eurjchem-1512	145	13	42	42	NUM
eurjchem-1512	145	14	]	]	PUNCT
eurjchem-1512	145	15	.	.	PUNCT
eurjchem-1512	146	1	molecule	molecule	NOUN
eurjchem-1512	146	2	at	at	ADP
eurjchem-1512	146	3	w	w	PROPN
eurjchem-1512	146	4	tain	tain	NOUN
eurjchem-1512	146	5	amount	amount	NOUN
eurjchem-1512	146	6	of	of	ADP
eurjchem-1512	146	7	active	active	ADJ
eurjchem-1512	146	8	sites	site	NOUN
eurjchem-1512	146	9	of	of	ADP
eurjchem-1512	146	10	i	i	PRON
eurjchem-1512	146	11	evaluated	evaluate	VERB
eurjchem-1512	146	12	usi	usi	PROPN
eurjchem-1512	146	13	tive	tive	PROPN
eurjchem-1512	146	14	(	(	PUNCT
eurjchem-1512	146	15	red	red	ADJ
eurjchem-1512	146	16	)	)	PUNCT
eurjchem-1512	146	17	regio	regio	PROPN
eurjchem-1512	146	18	tivity	tivity	NOUN
eurjchem-1512	146	19	and	and	CCONJ
eurjchem-1512	146	20	the	the	DET
eurjchem-1512	146	21	vity	vity	NOUN
eurjchem-1512	146	22	.	.	PUNCT
eurjchem-1512	147	1	the	the	DET
eurjchem-1512	147	2	electr	electr	PROPN
eurjchem-1512	147	3	lyzing	lyze	VERB
eurjchem-1512	147	4	processe	processe	PROPN
eurjchem-1512	147	5	y	y	PROPN
eurjchem-1512	147	6	another	another	DET
eurjchem-1512	147	7	,	,	PUNCT
eurjchem-1512	147	8	as	as	ADP
eurjchem-1512	147	9	in	in	ADP
eurjchem-1512	147	10	ons	ons	PROPN
eurjchem-1512	147	11	,	,	PUNCT
eurjchem-1512	147	12	because	because	SCONJ
eurjchem-1512	147	13	it	it	PRON
eurjchem-1512	147	14	es	es	VERB
eurjchem-1512	147	15	first	first	ADJ
eurjchem-1512	147	16	“	"	PUNCT
eurjchem-1512	147	17	see	see	VERB
eurjchem-1512	147	18	”	"	PUNCT
eurjchem-1512	147	19	eac	eac	PROPN
eurjchem-1512	147	20	he	he	PRON
eurjchem-1512	147	21	red	red	ADJ
eurjchem-1512	147	22	regions	region	NOUN
eurjchem-1512	147	23	enyl	enyl	ADJ
eurjchem-1512	147	24	rings	ring	NOUN
eurjchem-1512	147	25	.	.	PUNCT
eurjchem-1512	148	1	acc	acc	PROPN
eurjchem-1512	148	2	rings	ring	NOUN
eurjchem-1512	148	3	are	be	AUX
eurjchem-1512	148	4	the	the	DET
eurjchem-1512	148	5	m	m	NOUN
eurjchem-1512	148	6	ion	ion	NOUN
eurjchem-1512	148	7	and	and	CCONJ
eurjchem-1512	148	8	they	they	PRON
eurjchem-1512	148	9	c	c	PROPN
eurjchem-1512	148	10	ophilic	ophilic	PROPN
eurjchem-1512	148	11	attractio	attractio	PROPN
eurjchem-1512	148	12	ulation	ulation	NOUN
eurjchem-1512	148	13	analysis	analysis	NOUN
eurjchem-1512	148	14	molecular	molecular	ADJ
eurjchem-1512	148	15	ele	ele	NOUN
eurjchem-1512	148	16	on	on	ADP
eurjchem-1512	148	17	analysis	analysis	NOUN
eurjchem-1512	148	18	pla	pla	PROPN
eurjchem-1512	148	19	molecular	molecular	ADJ
eurjchem-1512	148	20	polari	polari	PROPN
eurjchem-1512	148	21	havior	havior	PROPN
eurjchem-1512	148	22	and	and	CCONJ
eurjchem-1512	148	23	a	a	DET
eurjchem-1512	148	24	lo	lo	PROPN
eurjchem-1512	148	25	en	en	X
eurjchem-1512	148	26	atomic	atomic	PROPN
eurjchem-1512	148	27	charg	charg	NOUN
eurjchem-1512	148	28	nd	nd	NOUN
eurjchem-1512	148	29	graphically	graphically	ADV
eurjchem-1512	148	30	atoms	atom	NOUN
eurjchem-1512	148	31	and	and	CCONJ
eurjchem-1512	148	32	flu	flu	NOUN
eurjchem-1512	148	33	atom	atom	NOUN
eurjchem-1512	148	34	(	(	PUNCT
eurjchem-1512	148	35	‐0.57585	‐0.57585	PROPN
eurjchem-1512	148	36	c8	c8	PROPN
eurjchem-1512	148	37	(	(	PUNCT
eurjchem-1512	148	38	0.580953	0.580953	NUM
eurjchem-1512	148	39	)	)	PUNCT
eurjchem-1512	148	40	iken	iken	VERB
eurjchem-1512	148	41	charges	charge	NOUN
eurjchem-1512	148	42	0510	0510	NUM
eurjchem-1512	148	43	2341	2341	NUM
eurjchem-1512	148	44	8599	8599	NUM
eurjchem-1512	148	45	8027	8027	NUM
eurjchem-1512	148	46	6745	6745	NUM
eurjchem-1512	148	47	6612	6612	NUM
eurjchem-1512	148	48	6125	6125	NUM
eurjchem-1512	148	49	0987	0987	NUM
eurjchem-1512	148	50	4963	4963	NUM
eurjchem-1512	148	51	0398	0398	NUM
eurjchem-1512	148	52	0526	0526	NUM
eurjchem-1512	148	53	5855	5855	NUM
eurjchem-1512	148	54	,	,	PUNCT
eurjchem-1512	148	55	p	p	X
eurjchem-1512	148	56	)	)	PUNCT
eurjchem-1512	148	57	level	level	NOUN
eurjchem-1512	148	58	.	.	PUNCT
eurjchem-1512	149	1	ntial	ntial	ADJ
eurjchem-1512	149	2	ntial	ntial	ADJ
eurjchem-1512	149	3	(	(	PUNCT
eurjchem-1512	149	4	mep	mep	PROPN
eurjchem-1512	149	5	)	)	PUNCT
eurjchem-1512	149	6	m	m	PROPN
eurjchem-1512	149	7	etation	etation	NOUN
eurjchem-1512	149	8	of	of	ADP
eurjchem-1512	149	9	elec	elec	PROPN
eurjchem-1512	149	10	rationalize	rationalize	VERB
eurjchem-1512	149	11	i	i	PRON
eurjchem-1512	149	12	cies	cie	NOUN
eurjchem-1512	149	13	,	,	PUNCT
eurjchem-1512	149	14	the	the	DET
eurjchem-1512	149	15	calcula	calcula	NOUN
eurjchem-1512	149	16	of	of	ADP
eurjchem-1512	149	17	local	local	ADJ
eurjchem-1512	149	18	negativ	negativ	PROPN
eurjchem-1512	149	19	this	this	DET
eurjchem-1512	149	20	surface	surface	NOUN
eurjchem-1512	149	21	r	r	NOUN
eurjchem-1512	149	22	hich	hich	PROPN
eurjchem-1512	149	23	a	a	DET
eurjchem-1512	149	24	positiv	positiv	ADJ
eurjchem-1512	149	25	f	f	PROPN
eurjchem-1512	149	26	attraction	attraction	NOUN
eurjchem-1512	149	27	or	or	CCONJ
eurjchem-1512	149	28	i	i	PRON
eurjchem-1512	149	29	the	the	DET
eurjchem-1512	149	30	molecula	molecula	NOUN
eurjchem-1512	149	31	ing	e	VERB
eurjchem-1512	149	32	the	the	DET
eurjchem-1512	149	33	b3ly	b3ly	PROPN
eurjchem-1512	149	34	ons	ons	PROPN
eurjchem-1512	149	35	of	of	ADP
eurjchem-1512	149	36	mep	mep	PROPN
eurjchem-1512	149	37	w	w	PROPN
eurjchem-1512	149	38	positive	positive	ADJ
eurjchem-1512	149	39	(	(	PUNCT
eurjchem-1512	149	40	blue	blue	ADJ
eurjchem-1512	149	41	rostatic	rostatic	ADJ
eurjchem-1512	149	42	potenti	potenti	PROPN
eurjchem-1512	149	43	es	es	X
eurjchem-1512	149	44	based	base	VERB
eurjchem-1512	149	45	on	on	ADP
eurjchem-1512	149	46	the	the	DET
eurjchem-1512	149	47	n	n	NUM
eurjchem-1512	149	48	drug‐receptor	drug‐receptor	NOUN
eurjchem-1512	149	49	t	t	PROPN
eurjchem-1512	149	50	is	be	AUX
eurjchem-1512	149	51	through	through	ADP
eurjchem-1512	149	52	th	th	NUM
eurjchem-1512	149	53	ch	ch	NOUN
eurjchem-1512	149	54	other	other	ADJ
eurjchem-1512	150	1	[	[	X
eurjchem-1512	150	2	43‐45	43‐45	X
eurjchem-1512	150	3	s	s	NOUN
eurjchem-1512	150	4	are	be	AUX
eurjchem-1512	150	5	chiefly	chiefly	ADV
eurjchem-1512	150	6	co	co	VERB
eurjchem-1512	150	7	cording	cord	VERB
eurjchem-1512	150	8	to	to	PART
eurjchem-1512	150	9	thes	thes	PROPN
eurjchem-1512	150	10	most	most	ADV
eurjchem-1512	150	11	suitable	suitable	ADJ
eurjchem-1512	150	12	r	r	NOUN
eurjchem-1512	150	13	can	can	AUX
eurjchem-1512	150	14	easily	easily	ADV
eurjchem-1512	150	15	reac	reac	VERB
eurjchem-1512	150	16	n	n	PRON
eurjchem-1512	150	17	such	such	ADJ
eurjchem-1512	150	18	as	as	ADP
eurjchem-1512	150	19	metal	metal	NOUN
eurjchem-1512	150	20	s	s	PART
eurjchem-1512	150	21	ctrostatic	ctrostatic	ADJ
eurjchem-1512	150	22	pote	pote	NOUN
eurjchem-1512	150	23	ay	ay	NOUN
eurjchem-1512	150	24	an	an	DET
eurjchem-1512	150	25	importan	importan	ADJ
eurjchem-1512	150	26	izability	izability	NOUN
eurjchem-1512	150	27	,	,	PUNCT
eurjchem-1512	150	28	electro	electro	NOUN
eurjchem-1512	150	29	ot	ot	X
eurjchem-1512	150	30	of	of	ADP
eurjchem-1512	150	31	properties	property	NOUN
eurjchem-1512	150	32	ges	ge	NOUN
eurjchem-1512	150	33	of	of	ADP
eurjchem-1512	150	34	the	the	DET
eurjchem-1512	150	35	title	title	NOUN
eurjchem-1512	150	36	c	c	NOUN
eurjchem-1512	150	37	shown	show	VERB
eurjchem-1512	150	38	in	in	ADP
eurjchem-1512	150	39	figur	figur	PROPN
eurjchem-1512	150	40	uorine	uorine	PROPN
eurjchem-1512	150	41	atom	atom	PROPN
eurjchem-1512	150	42	h	h	PROPN
eurjchem-1512	150	43	55	55	NUM
eurjchem-1512	150	44	)	)	PUNCT
eurjchem-1512	150	45	has	have	VERB
eurjchem-1512	150	46	the	the	DET
eurjchem-1512	150	47	m	m	NOUN
eurjchem-1512	150	48	)	)	PUNCT
eurjchem-1512	150	49	atom	atom	NOUN
eurjchem-1512	150	50	has	have	AUX
eurjchem-1512	150	51	the	the	DET
eurjchem-1512	150	52	5	5	NUM
eurjchem-1512	150	53	aps	ap	NOUN
eurjchem-1512	150	54	are	be	AUX
eurjchem-1512	150	55	often	often	ADV
eurjchem-1512	150	56	ctrophilic	ctrophilic	ADJ
eurjchem-1512	150	57	and	and	CCONJ
eurjchem-1512	150	58	ntermolecular	ntermolecular	ADJ
eurjchem-1512	150	59	ation	ation	NOUN
eurjchem-1512	150	60	of	of	ADP
eurjchem-1512	150	61	atomic	atomic	ADJ
eurjchem-1512	150	62	e	e	PROPN
eurjchem-1512	150	63	and	and	CCONJ
eurjchem-1512	150	64	positive	positive	ADJ
eurjchem-1512	150	65	represents	represent	VERB
eurjchem-1512	150	66	the	the	DET
eurjchem-1512	150	67	ve	ve	NOUN
eurjchem-1512	150	68	test	test	NOUN
eurjchem-1512	150	69	charge	charge	NOUN
eurjchem-1512	150	70	repulsion	repulsion	NOUN
eurjchem-1512	150	71	.	.	PUNCT
eurjchem-1512	151	1	to	to	AUX
eurjchem-1512	151	2	r	r	VERB
eurjchem-1512	151	3	electrostatic	electrostatic	ADJ
eurjchem-1512	151	4	yp/6‐31g(d	yp/6‐31g(d	PROPN
eurjchem-1512	151	5	,	,	PUNCT
eurjchem-1512	151	6	p	p	NOUN
eurjchem-1512	151	7	)	)	PUNCT
eurjchem-1512	151	8	ere	ere	NOUN
eurjchem-1512	151	9	related	relate	VERB
eurjchem-1512	151	10	to	to	ADP
eurjchem-1512	151	11	e	e	NOUN
eurjchem-1512	151	12	)	)	PUNCT
eurjchem-1512	151	13	regions	region	NOUN
eurjchem-1512	151	14	to	to	ADP
eurjchem-1512	151	15	ial	ial	PROPN
eurjchem-1512	151	16	v(r	v(r	NOUN
eurjchem-1512	151	17	)	)	PUNCT
eurjchem-1512	151	18	is	be	AUX
eurjchem-1512	151	19	also	also	ADV
eurjchem-1512	151	20	e	e	NOUN
eurjchem-1512	151	21	“	"	PUNCT
eurjchem-1512	151	22	recognition	recognition	NOUN
eurjchem-1512	151	23	”	"	PUNCT
eurjchem-1512	151	24	r	r	NOUN
eurjchem-1512	151	25	,	,	PUNCT
eurjchem-1512	151	26	and	and	CCONJ
eurjchem-1512	151	27	enzyme‐	enzyme‐	PROPN
eurjchem-1512	151	28	heir	heir	PROPN
eurjchem-1512	151	29	potentials	potential	VERB
eurjchem-1512	151	30	5	5	NUM
eurjchem-1512	151	31	]	]	PUNCT
eurjchem-1512	151	32	.	.	PUNCT
eurjchem-1512	152	1	as	as	SCONJ
eurjchem-1512	152	2	it	it	PRON
eurjchem-1512	152	3	can	can	AUX
eurjchem-1512	152	4	be	be	AUX
eurjchem-1512	152	5	ncentrated	ncentrate	VERB
eurjchem-1512	152	6	on	on	ADP
eurjchem-1512	152	7	se	se	X
eurjchem-1512	152	8	results	result	NOUN
eurjchem-1512	152	9	,	,	PUNCT
eurjchem-1512	152	10	the	the	DET
eurjchem-1512	152	11	regions	region	NOUN
eurjchem-1512	152	12	for	for	ADP
eurjchem-1512	152	13	the	the	DET
eurjchem-1512	152	14	ct	ct	NOUN
eurjchem-1512	152	15	with	with	ADP
eurjchem-1512	152	16	atoms	atom	NOUN
eurjchem-1512	152	17	l	l	NOUN
eurjchem-1512	152	18	atoms	atom	NOUN
eurjchem-1512	152	19	.	.	PUNCT
eurjchem-1512	153	1	ential	ential	ADJ
eurjchem-1512	153	2	analysis	analysis	NOUN
eurjchem-1512	153	3	,	,	PUNCT
eurjchem-1512	153	4	nt	not	PART
eurjchem-1512	153	5	role	role	NOUN
eurjchem-1512	153	6	in	in	ADP
eurjchem-1512	153	7	the	the	DET
eurjchem-1512	153	8	onic	onic	ADJ
eurjchem-1512	153	9	structure	structure	NOUN
eurjchem-1512	153	10	,	,	PUNCT
eurjchem-1512	153	11	s	s	VERB
eurjchem-1512	153	12	of	of	ADP
eurjchem-1512	153	13	molecular	molecular	ADJ
eurjchem-1512	153	14	compound	compound	NOUN
eurjchem-1512	153	15	are	be	AUX
eurjchem-1512	153	16	re	re	VERB
eurjchem-1512	153	17	6	6	NUM
eurjchem-1512	153	18	.	.	PUNCT
eurjchem-1512	154	1	it	it	PRON
eurjchem-1512	154	2	is	be	AUX
eurjchem-1512	154	3	seen	see	VERB
eurjchem-1512	154	4	have	have	VERB
eurjchem-1512	154	5	negative	negative	ADJ
eurjchem-1512	154	6	most	most	ADV
eurjchem-1512	154	7	negative	negative	ADJ
eurjchem-1512	154	8	most	most	ADV
eurjchem-1512	154	9	positive	positive	ADJ
eurjchem-1512	154	10	6	6	NUM
eurjchem-1512	154	11	table	table	NOUN
eurjchem-1512	154	12	6	6	NUM
eurjchem-1512	154	13	.	.	PUNCT
eurjchem-1512	154	14	thermo	thermo	NOUN
eurjchem-1512	154	15	temperature	temperature	NOUN
eurjchem-1512	154	16	(	(	PUNCT
eurjchem-1512	154	17	k	k	NOUN
eurjchem-1512	154	18	h	h	PROPN
eurjchem-1512	154	19	(	(	PUNCT
eurjchem-1512	154	20	kcal	kcal	PROPN
eurjchem-1512	154	21	/	/	SYM
eurjchem-1512	154	22	mol	mol	NOUN
eurjchem-1512	154	23	)	)	PUNCT
eurjchem-1512	154	24	c	c	NOUN
eurjchem-1512	154	25	(	(	PUNCT
eurjchem-1512	154	26	cal	cal	PROPN
eurjchem-1512	154	27	/	/	SYM
eurjchem-1512	154	28	mol.k	mol.k	NOUN
eurjchem-1512	154	29	)	)	PUNCT
eurjchem-1512	154	30	s	s	PART
eurjchem-1512	154	31	(	(	PUNCT
eurjchem-1512	154	32	cal	cal	PROPN
eurjchem-1512	154	33	/	/	SYM
eurjchem-1512	154	34	mol.k	mol.k	NOUN
eurjchem-1512	154	35	)	)	PUNCT
eurjchem-1512	154	36	ethermal(kcal	ethermal(kcal	PROPN
eurjchem-1512	154	37	/	/	SYM
eurjchem-1512	154	38	mo	mo	NOUN
eurjchem-1512	154	39	figu	figu	VERB
eurjchem-1512	154	40	3.6	3.6	NUM
eurjchem-1512	154	41	.	.	PUNCT
eurjchem-1512	155	1	thermod	thermod	PROPN
eurjchem-1512	155	2	thermod	thermod	PROPN
eurjchem-1512	155	3	understandin	understandin	PROPN
eurjchem-1512	155	4	calculations	calculation	NOUN
eurjchem-1512	155	5	thermodynam	thermodynam	ADV
eurjchem-1512	155	6	experimental	experimental	ADJ
eurjchem-1512	155	7	or	or	CCONJ
eurjchem-1512	155	8	impossible	impossible	ADJ
eurjchem-1512	155	9	the	the	DET
eurjchem-1512	155	10	entro	entro	NOUN
eurjchem-1512	155	11	following	follow	VERB
eurjchem-1512	155	12	[	[	X
eurjchem-1512	155	13	46	46	NUM
eurjchem-1512	155	14	ln	ln	NOUN
eurjchem-1512	155	15	√	√	PROPN
eurjchem-1512	155	16	∑	∑	PUNCT
eurjchem-1512	155	17	where	where	SCONJ
eurjchem-1512	155	18	rotational	rotational	ADJ
eurjchem-1512	155	19	a	a	DET
eurjchem-1512	155	20	respectively	respectively	ADV
eurjchem-1512	155	21	.	.	PUNCT
eurjchem-1512	156	1	atom	atom	NOUN
eurjchem-1512	156	2	number	number	NOUN
eurjchem-1512	156	3	boltzmann	boltzmann	PROPN
eurjchem-1512	156	4	co	co	X
eurjchem-1512	156	5	constant	constant	ADJ
eurjchem-1512	156	6	(	(	PUNCT
eurjchem-1512	156	7	6.6	6.6	NUM
eurjchem-1512	156	8	pressure	pressure	NOUN
eurjchem-1512	156	9	,	,	PUNCT
eurjchem-1512	156	10	moment	moment	NOUN
eurjchem-1512	156	11	of	of	ADP
eurjchem-1512	156	12	in	in	ADP
eurjchem-1512	156	13	the	the	DET
eurjchem-1512	156	14	abso	abso	PROPN
eurjchem-1512	156	15	energy	energy	NOUN
eurjchem-1512	156	16	(	(	PUNCT
eurjchem-1512	156	17	g	g	NOUN
eurjchem-1512	156	18	)	)	PUNCT
eurjchem-1512	156	19	of	of	ADP
eurjchem-1512	156	20	and	and	CCONJ
eurjchem-1512	156	21	the	the	DET
eurjchem-1512	156	22	speci	speci	PROPN
eurjchem-1512	156	23	odynamic	odynamic	ADJ
eurjchem-1512	156	24	properti	properti	PROPN
eurjchem-1512	156	25	k	k	NOUN
eurjchem-1512	156	26	)	)	PUNCT
eurjchem-1512	156	27	l	l	NOUN
eurjchem-1512	156	28	)	)	PUNCT
eurjchem-1512	156	29	ure	ure	VERB
eurjchem-1512	156	30	6	6	NUM
eurjchem-1512	156	31	.	.	PUNCT
eurjchem-1512	156	32	calculated	calculate	VERB
eurjchem-1512	156	33	n	n	PRON
eurjchem-1512	156	34	dynamic	dynamic	ADJ
eurjchem-1512	156	35	prope	prope	NOUN
eurjchem-1512	156	36	ynamic	ynamic	PROPN
eurjchem-1512	156	37	prop	prop	PROPN
eurjchem-1512	156	38	ng	ng	PROPN
eurjchem-1512	156	39	and	and	CCONJ
eurjchem-1512	156	40	design	design	NOUN
eurjchem-1512	156	41	also	also	ADV
eurjchem-1512	156	42	enable	enable	VERB
eurjchem-1512	156	43	p	p	X
eurjchem-1512	156	44	mic	mic	ADJ
eurjchem-1512	156	45	properties	property	NOUN
eurjchem-1512	156	46	l	l	NOUN
eurjchem-1512	156	47	data	datum	NOUN
eurjchem-1512	156	48	,	,	PUNCT
eurjchem-1512	156	49	or	or	CCONJ
eurjchem-1512	156	50	for	for	SCONJ
eurjchem-1512	156	51	w	w	PROPN
eurjchem-1512	156	52	e	e	NOUN
eurjchem-1512	156	53	to	to	PART
eurjchem-1512	156	54	obtain	obtain	VERB
eurjchem-1512	156	55	[	[	PUNCT
eurjchem-1512	156	56	37	37	NUM
eurjchem-1512	156	57	]	]	PUNCT
eurjchem-1512	156	58	.	.	PUNCT
eurjchem-1512	157	1	opy	opy	VERB
eurjchem-1512	157	2	(	(	PUNCT
eurjchem-1512	157	3	s	s	NOUN
eurjchem-1512	157	4	)	)	PUNCT
eurjchem-1512	157	5	and	and	CCONJ
eurjchem-1512	157	6	hea	hea	X
eurjchem-1512	157	7	6‐48	6‐48	NUM
eurjchem-1512	157	8	]	]	X
eurjchem-1512	157	9	/	/	SYM
eurjchem-1512	157	10	/	/	SYM
eurjchem-1512	157	11	/	/	SYM
eurjchem-1512	157	12	ln	ln	ADJ
eurjchem-1512	157	13	exp	exp	NOUN
eurjchem-1512	157	14	∑	∑	PROPN
eurjchem-1512	157	15	,	,	PUNCT
eurjchem-1512	157	16	,	,	PUNCT
eurjchem-1512	157	17	and	and	CCONJ
eurjchem-1512	157	18	and	and	CCONJ
eurjchem-1512	157	19	vibrationa	vibrationa	NOUN
eurjchem-1512	157	20	r	r	NOUN
eurjchem-1512	157	21	is	be	AUX
eurjchem-1512	157	22	the	the	DET
eurjchem-1512	157	23	gas	gas	NOUN
eurjchem-1512	157	24	co	co	NOUN
eurjchem-1512	157	25	r	r	NOUN
eurjchem-1512	157	26	in	in	ADP
eurjchem-1512	157	27	a	a	DET
eurjchem-1512	157	28	molecule	molecule	NOUN
eurjchem-1512	157	29	onstant	onstant	NOUN
eurjchem-1512	157	30	(	(	PUNCT
eurjchem-1512	157	31	1.380	1.380	NUM
eurjchem-1512	157	32	6260755×10‐34	6260755×10‐34	NUM
eurjchem-1512	157	33	j	j	PROPN
eurjchem-1512	157	34	is	be	AUX
eurjchem-1512	157	35	the	the	DET
eurjchem-1512	157	36	symme	symme	NOUN
eurjchem-1512	157	37	nertia	nertia	ADV
eurjchem-1512	157	38	and	and	CCONJ
eurjchem-1512	157	39	is	be	AUX
eurjchem-1512	157	40	th	th	X
eurjchem-1512	157	41	lute	lute	PROPN
eurjchem-1512	157	42	internal	internal	PROPN
eurjchem-1512	157	43	en	en	PROPN
eurjchem-1512	157	44	f	f	PROPN
eurjchem-1512	157	45	the	the	DET
eurjchem-1512	157	46	molecule	molecule	NOUN
eurjchem-1512	157	47	fied	fie	VERB
eurjchem-1512	157	48	temperatu	temperatu	NOUN
eurjchem-1512	157	49	ies	ie	NOUN
eurjchem-1512	157	50	of	of	ADP
eurjchem-1512	157	51	the	the	DET
eurjchem-1512	157	52	title	title	NOUN
eurjchem-1512	157	53	com	com	NOUN
eurjchem-1512	157	54	100	100	NUM
eurjchem-1512	157	55	2.09	2.09	NUM
eurjchem-1512	157	56	29.8	29.8	NUM
eurjchem-1512	157	57	94.9	94.9	NUM
eurjchem-1512	157	58	253	253	NUM
eurjchem-1512	157	59	net	net	ADJ
eurjchem-1512	157	60	charges	charge	NOUN
eurjchem-1512	157	61	by	by	ADP
eurjchem-1512	157	62	mul	mul	PROPN
eurjchem-1512	157	63	erties	ertie	NOUN
eurjchem-1512	157	64	erties	ertie	NOUN
eurjchem-1512	157	65	are	be	AUX
eurjchem-1512	157	66	t	t	PROPN
eurjchem-1512	157	67	n	n	PROPN
eurjchem-1512	157	68	of	of	ADP
eurjchem-1512	157	69	chemica	chemica	PROPN
eurjchem-1512	157	70	predictions	prediction	NOUN
eurjchem-1512	157	71	to	to	ADP
eurjchem-1512	157	72	of	of	ADP
eurjchem-1512	157	73	systems	system	NOUN
eurjchem-1512	157	74	for	for	ADP
eurjchem-1512	157	75	which	which	PRON
eurjchem-1512	157	76	experime	experime	NOUN
eurjchem-1512	157	77	.	.	PUNCT
eurjchem-1512	158	1	at	at	ADP
eurjchem-1512	158	2	capacity	capacity	NOUN
eurjchem-1512	158	3	(	(	PUNCT
eurjchem-1512	158	4	c	c	X
eurjchem-1512	158	5	)	)	PUNCT
eurjchem-1512	158	6	a	a	PRON
eurjchem-1512	158	7	/	/	SYM
eurjchem-1512	158	8	/	/	SYM
eurjchem-1512	158	9	,	,	PUNCT
eurjchem-1512	158	10	,	,	PUNCT
eurjchem-1512	158	11	al	al	PROPN
eurjchem-1512	158	12	entropy	entropy	VERB
eurjchem-1512	158	13	an	an	DET
eurjchem-1512	158	14	nstant	nstant	NOUN
eurjchem-1512	158	15	(	(	PUNCT
eurjchem-1512	158	16	8.3145	8.3145	NUM
eurjchem-1512	158	17	e	e	NOUN
eurjchem-1512	158	18	,	,	PUNCT
eurjchem-1512	158	19	m	m	VERB
eurjchem-1512	158	20	is	be	AUX
eurjchem-1512	158	21	the	the	DET
eurjchem-1512	158	22	mole	mole	NOUN
eurjchem-1512	158	23	0658×10‐23	0658×10‐23	PUNCT
eurjchem-1512	159	1	j	j	PROPN
eurjchem-1512	159	2	/	/	SYM
eurjchem-1512	159	3	k	k	PROPN
eurjchem-1512	159	4	)	)	PUNCT
eurjchem-1512	159	5	j.s	j.s	PROPN
eurjchem-1512	159	6	)	)	PUNCT
eurjchem-1512	159	7	,	,	PUNCT
eurjchem-1512	159	8	t	t	PROPN
eurjchem-1512	159	9	is	be	AUX
eurjchem-1512	159	10	the	the	DET
eurjchem-1512	159	11	te	te	PROPN
eurjchem-1512	159	12	etry	etry	NOUN
eurjchem-1512	159	13	number	number	NOUN
eurjchem-1512	159	14	fo	fo	ADP
eurjchem-1512	160	1	he	he	PRON
eurjchem-1512	160	2	vibrational	vibrational	ADJ
eurjchem-1512	160	3	fr	fr	PROPN
eurjchem-1512	160	4	nergy	nergy	PROPN
eurjchem-1512	160	5	(	(	PUNCT
eurjchem-1512	160	6	u	u	NOUN
eurjchem-1512	160	7	)	)	PUNCT
eurjchem-1512	160	8	,	,	PUNCT
eurjchem-1512	160	9	enth	enth	ADJ
eurjchem-1512	160	10	are	be	AUX
eurjchem-1512	160	11	calculated	calculate	VERB
eurjchem-1512	160	12	re	re	ADP
eurjchem-1512	160	13	(	(	PUNCT
eurjchem-1512	160	14	t	t	PROPN
eurjchem-1512	160	15	)	)	PUNCT
eurjchem-1512	161	1	[	[	X
eurjchem-1512	161	2	46‐48	46‐48	NOUN
eurjchem-1512	161	3	]	]	X
eurjchem-1512	161	4	şahin	şahin	PROPN
eurjchem-1512	161	5	et	et	PROPN
eurjchem-1512	161	6	al	al	PROPN
eurjchem-1512	161	7	.	.	PUNCT
eurjchem-1512	161	8	/	/	PUNCT
eurjchem-1512	161	9	eu	eu	PROPN
eurjchem-1512	162	1	mpound	mpound	ADV
eurjchem-1512	162	2	at	at	ADP
eurjchem-1512	162	3	different	different	ADJ
eurjchem-1512	162	4	0	0	NUM
eurjchem-1512	162	5	996	996	NUM
eurjchem-1512	162	6	8331	8331	NUM
eurjchem-1512	162	7	9174	9174	NUM
eurjchem-1512	162	8	3.384	3.384	NUM
eurjchem-1512	162	9	liken	liken	ADJ
eurjchem-1512	162	10	population	population	NOUN
eurjchem-1512	162	11	m	m	VERB
eurjchem-1512	162	12	the	the	DET
eurjchem-1512	162	13	key	key	NOUN
eurjchem-1512	162	14	in	in	ADP
eurjchem-1512	162	15	al	al	PROPN
eurjchem-1512	162	16	processes	process	NOUN
eurjchem-1512	162	17	.	.	PUNCT
eurjchem-1512	163	1	be	be	AUX
eurjchem-1512	163	2	made	make	VERB
eurjchem-1512	163	3	of	of	ADP
eurjchem-1512	163	4	r	r	NOUN
eurjchem-1512	163	5	which	which	PRON
eurjchem-1512	163	6	there	there	ADV
eurjchem-1512	163	7	ntal	ntal	ADJ
eurjchem-1512	163	8	data	datum	NOUN
eurjchem-1512	163	9	is	be	AUX
eurjchem-1512	163	10	dif	dif	ADV
eurjchem-1512	163	11	are	be	AUX
eurjchem-1512	163	12	calculated	calculate	VERB
eurjchem-1512	163	13	a	a	DET
eurjchem-1512	163	14	are	be	AUX
eurjchem-1512	163	15	translati	translati	NOUN
eurjchem-1512	163	16	nd	nd	PRON
eurjchem-1512	163	17	heat	heat	NOUN
eurjchem-1512	163	18	cap	cap	NOUN
eurjchem-1512	163	19	51	51	NUM
eurjchem-1512	163	20	j	j	PROPN
eurjchem-1512	163	21	/	/	SYM
eurjchem-1512	163	22	mol·k	mol·k	NOUN
eurjchem-1512	163	23	)	)	PUNCT
eurjchem-1512	163	24	,	,	PUNCT
eurjchem-1512	164	1	n	n	CCONJ
eurjchem-1512	164	2	i	i	PRON
eurjchem-1512	164	3	ecular	ecular	ADJ
eurjchem-1512	164	4	mass	mass	PROPN
eurjchem-1512	164	5	,	,	PUNCT
eurjchem-1512	164	6	k	k	PROPN
eurjchem-1512	164	7	i	i	PROPN
eurjchem-1512	164	8	)	)	PUNCT
eurjchem-1512	164	9	,	,	PUNCT
eurjchem-1512	164	10	h	h	PROPN
eurjchem-1512	164	11	is	be	AUX
eurjchem-1512	164	12	the	the	DET
eurjchem-1512	164	13	pla	pla	PROPN
eurjchem-1512	164	14	emperature	emperature	NOUN
eurjchem-1512	164	15	,	,	PUNCT
eurjchem-1512	164	16	p	p	NOUN
eurjchem-1512	164	17	i	i	PRON
eurjchem-1512	164	18	or	or	CCONJ
eurjchem-1512	164	19	rotation	rotation	NOUN
eurjchem-1512	164	20	,	,	PUNCT
eurjchem-1512	164	21	i	i	PRON
eurjchem-1512	164	22	i	i	PROPN
eurjchem-1512	164	23	frequency	frequency	VERB
eurjchem-1512	164	24	.	.	PUNCT
eurjchem-1512	165	1	halpy	halpy	PROPN
eurjchem-1512	165	2	(	(	PUNCT
eurjchem-1512	165	3	h	h	NOUN
eurjchem-1512	165	4	)	)	PUNCT
eurjchem-1512	165	5	and	and	CCONJ
eurjchem-1512	165	6	g	g	NOUN
eurjchem-1512	165	7	as	as	ADP
eurjchem-1512	165	8	following	follow	VERB
eurjchem-1512	165	9	a	a	DET
eurjchem-1512	165	10	uropean	uropean	ADJ
eurjchem-1512	165	11	journal	journal	NOUN
eurjchem-1512	165	12	o	o	PROPN
eurjchem-1512	165	13	t	t	PROPN
eurjchem-1512	165	14	temperatures	temperature	NOUN
eurjchem-1512	165	15	.	.	PUNCT
eurjchem-1512	166	1	200	200	NUM
eurjchem-1512	166	2	6.4446	6.4446	NUM
eurjchem-1512	166	3	56.0084	56.0084	NUM
eurjchem-1512	166	4	124.066	124.066	NUM
eurjchem-1512	166	5	257.536	257.536	NUM
eurjchem-1512	166	6	method	method	NOUN
eurjchem-1512	166	7	plots	plot	NOUN
eurjchem-1512	166	8	for	for	ADP
eurjchem-1512	166	9	th	th	PRON
eurjchem-1512	166	10	the	the	DET
eurjchem-1512	166	11	dft	dft	PROPN
eurjchem-1512	166	12	f	f	PROPN
eurjchem-1512	166	13	the	the	PRON
eurjchem-1512	166	14	is	be	AUX
eurjchem-1512	166	15	no	no	DET
eurjchem-1512	166	16	fficult	fficult	NOUN
eurjchem-1512	166	17	as	as	ADP
eurjchem-1512	166	18	the	the	DET
eurjchem-1512	166	19	(	(	PUNCT
eurjchem-1512	166	20	4	4	NUM
eurjchem-1512	166	21	)	)	PUNCT
eurjchem-1512	166	22	(	(	PUNCT
eurjchem-1512	166	23	5	5	NUM
eurjchem-1512	166	24	)	)	PUNCT
eurjchem-1512	166	25	(	(	PUNCT
eurjchem-1512	166	26	6	6	NUM
eurjchem-1512	166	27	)	)	PUNCT
eurjchem-1512	166	28	ional	ional	ADJ
eurjchem-1512	166	29	,	,	PUNCT
eurjchem-1512	166	30	acity	acity	NOUN
eurjchem-1512	166	31	,	,	PUNCT
eurjchem-1512	166	32	is	be	AUX
eurjchem-1512	166	33	the	the	PRON
eurjchem-1512	166	34	is	be	AUX
eurjchem-1512	166	35	the	the	DET
eurjchem-1512	166	36	anck	anck	NOUN
eurjchem-1512	166	37	’s	’s	PART
eurjchem-1512	166	38	is	be	AUX
eurjchem-1512	166	39	the	the	DET
eurjchem-1512	166	40	s	s	X
eurjchem-1512	166	41	the	the	DET
eurjchem-1512	166	42	gibbs	gibbs	PROPN
eurjchem-1512	166	43	t	t	PROPN
eurjchem-1512	166	44	0	0	PUNCT
eurjchem-1512	167	1	k	k	X
eurjchem-1512	167	2	(	(	PUNCT
eurjchem-1512	167	3	7	7	NUM
eurjchem-1512	167	4	)	)	PUNCT
eurjchem-1512	167	5	(	(	PUNCT
eurjchem-1512	167	6	8)	8)	NUM
eurjchem-1512	167	7	(	(	PUNCT
eurjchem-1512	167	8	9	9	NUM
eurjchem-1512	167	9	)	)	PUNCT
eurjchem-1512	167	10	(	(	PUNCT
eurjchem-1512	167	11	10	10	NUM
eurjchem-1512	167	12	)	)	PUNCT
eurjchem-1512	167	13	whe	whe	NOUN
eurjchem-1512	167	14	and	and	CCONJ
eurjchem-1512	167	15	of	of	ADP
eurjchem-1512	167	16	m	m	PROPN
eurjchem-1512	167	17	temp	temp	ADJ
eurjchem-1512	167	18	o	o	NOUN
eurjchem-1512	167	19	from	from	ADP
eurjchem-1512	167	20	leve	leve	PROPN
eurjchem-1512	167	21	heat	heat	PROPN
eurjchem-1512	167	22	≤	≤	NUM
eurjchem-1512	167	23	50	50	NUM
eurjchem-1512	167	24	6	6	NUM
eurjchem-1512	167	25	.	.	PUNCT
eurjchem-1512	168	1	in	in	ADP
eurjchem-1512	168	2	inter	inter	PROPN
eurjchem-1512	168	3	scali	scali	NOUN
eurjchem-1512	169	1	[	[	X
eurjchem-1512	169	2	49,5	49,5	NUM
eurjchem-1512	169	3	dete	dete	ADJ
eurjchem-1512	169	4	a	a	DET
eurjchem-1512	169	5	capa	capa	NOUN
eurjchem-1512	169	6	temp	temp	NOUN
eurjchem-1512	169	7	the	the	DET
eurjchem-1512	169	8	temp	temp	NOUN
eurjchem-1512	169	9	atom	atom	NOUN
eurjchem-1512	169	10	atom	atom	NOUN
eurjchem-1512	169	11	t	t	PROPN
eurjchem-1512	169	12	pert	pert	NOUN
eurjchem-1512	169	13	quad	quad	ADV
eurjchem-1512	169	14	for	for	ADP
eurjchem-1512	169	15	t	t	PROPN
eurjchem-1512	169	16	corr	corr	PROPN
eurjchem-1512	169	17	h	h	PROPN
eurjchem-1512	170	1	=	=	NOUN
eurjchem-1512	170	2	0	0	PUNCT
eurjchem-1512	170	3	c	c	NOUN
eurjchem-1512	170	4	=	=	SYM
eurjchem-1512	170	5	2	2	NUM
eurjchem-1512	170	6	s	s	NOUN
eurjchem-1512	170	7	=	=	SYM
eurjchem-1512	170	8	6	6	NUM
eurjchem-1512	170	9	t	t	NOUN
eurjchem-1512	170	10	para	para	NOUN
eurjchem-1512	170	11	used	use	VERB
eurjchem-1512	170	12	to	to	PART
eurjchem-1512	170	13	re	re	VERB
eurjchem-1512	170	14	to	to	ADP
eurjchem-1512	170	15	sy	sy	PROPN
eurjchem-1512	170	16	4	4	NUM
eurjchem-1512	170	17	.	.	PUNCT
eurjchem-1512	171	1	co	co	NOUN
eurjchem-1512	171	2	i	i	PRON
eurjchem-1512	172	1	[	[	X
eurjchem-1512	172	2	4‐(4	4‐(4	NUM
eurjchem-1512	172	3	of	of	ADP
eurjchem-1512	172	4	chemistry	chemistry	NOUN
eurjchem-1512	172	5	8	8	NUM
eurjchem-1512	172	6	(	(	PUNCT
eurjchem-1512	172	7	1	1	NUM
eurjchem-1512	172	8	300	300	NUM
eurjchem-1512	172	9	13.4229	13.4229	NUM
eurjchem-1512	172	10	82.1173	82.1173	NUM
eurjchem-1512	172	11	151.973	151.973	NUM
eurjchem-1512	172	12	264.322	264.322	NUM
eurjchem-1512	172	13	he	he	PRON
eurjchem-1512	172	14	title	title	NOUN
eurjchem-1512	172	15	compound	compound	NOUN
eurjchem-1512	173	1	(	(	PUNCT
eurjchem-1512	173	2	ere	ere	PROPN
eurjchem-1512	173	3	is	be	AUX
eurjchem-1512	173	4	the	the	DET
eurjchem-1512	173	5	in	in	NOUN
eurjchem-1512	173	6	is	be	AUX
eurjchem-1512	173	7	the	the	DET
eurjchem-1512	173	8	zero	zero	NUM
eurjchem-1512	173	9	poi	poi	NOUN
eurjchem-1512	173	10	are	be	AUX
eurjchem-1512	173	11	the	the	DET
eurjchem-1512	173	12	th	th	X
eurjchem-1512	173	13	molecular	molecular	ADJ
eurjchem-1512	173	14	transl	transl	NOUN
eurjchem-1512	173	15	perature	perature	NOUN
eurjchem-1512	173	16	,	,	PUNCT
eurjchem-1512	173	17	respe	respe	VERB
eurjchem-1512	173	18	on	on	ADP
eurjchem-1512	173	19	the	the	DET
eurjchem-1512	173	20	basis	basis	NOUN
eurjchem-1512	173	21	of	of	ADP
eurjchem-1512	173	22	m	m	PROPN
eurjchem-1512	173	23	density	density	NOUN
eurjchem-1512	173	24	func	func	NOUN
eurjchem-1512	173	25	l	l	PROPN
eurjchem-1512	173	26	,	,	PUNCT
eurjchem-1512	173	27	the	the	DET
eurjchem-1512	173	28	statistica	statistica	PROPN
eurjchem-1512	173	29	t	t	PROPN
eurjchem-1512	173	30	capacities	capacity	NOUN
eurjchem-1512	173	31	(	(	PUNCT
eurjchem-1512	173	32	c	c	NOUN
eurjchem-1512	173	33	)	)	PUNCT
eurjchem-1512	173	34	,	,	PUNCT
eurjchem-1512	173	35	00	00	NUM
eurjchem-1512	173	36	)	)	PUNCT
eurjchem-1512	173	37	for	for	ADP
eurjchem-1512	173	38	the	the	DET
eurjchem-1512	173	39	title	title	NOUN
eurjchem-1512	173	40	n	n	CCONJ
eurjchem-1512	173	41	the	the	DET
eurjchem-1512	173	42	calculatio	calculatio	NOUN
eurjchem-1512	173	43	racting	racte	VERB
eurjchem-1512	173	44	particle	particle	NOUN
eurjchem-1512	173	45	ing	ing	ADJ
eurjchem-1512	173	46	factor	factor	NOUN
eurjchem-1512	173	47	for	for	ADP
eurjchem-1512	173	48	50	50	NUM
eurjchem-1512	173	49	]	]	PUNCT
eurjchem-1512	173	50	,	,	PUNCT
eurjchem-1512	173	51	which	which	PRON
eurjchem-1512	173	52	is	be	AUX
eurjchem-1512	173	53	ermining	ermine	VERB
eurjchem-1512	173	54	the	the	DET
eurjchem-1512	173	55	the	the	PRON
eurjchem-1512	173	56	as	as	SCONJ
eurjchem-1512	173	57	seen	see	VERB
eurjchem-1512	173	58	in	in	ADP
eurjchem-1512	173	59	tab	tab	NOUN
eurjchem-1512	173	60	acities	acitie	NOUN
eurjchem-1512	173	61	,	,	PUNCT
eurjchem-1512	173	62	entropie	entropie	ADJ
eurjchem-1512	173	63	peratures	perature	NOUN
eurjchem-1512	173	64	rang	ring	VERB
eurjchem-1512	173	65	molecular	molecular	ADJ
eurjchem-1512	173	66	vib	vib	PROPN
eurjchem-1512	173	67	peratures	perature	NOUN
eurjchem-1512	173	68	.	.	PUNCT
eurjchem-1512	174	1	as	as	SCONJ
eurjchem-1512	174	2	th	th	X
eurjchem-1512	174	3	ms	ms	NOUN
eurjchem-1512	174	4	in	in	ADP
eurjchem-1512	174	5	the	the	DET
eurjchem-1512	174	6	lattic	lattic	ADJ
eurjchem-1512	174	7	ms	ms	NOUN
eurjchem-1512	174	8	and	and	CCONJ
eurjchem-1512	174	9	molecul	molecul	VERB
eurjchem-1512	174	10	the	the	DET
eurjchem-1512	174	11	correlation	correlation	NOUN
eurjchem-1512	174	12	ties	tie	NOUN
eurjchem-1512	174	13	cop	cop	PROPN
eurjchem-1512	174	14	,	,	PUNCT
eurjchem-1512	174	15	m	m	PROPN
eurjchem-1512	174	16	,	,	PUNCT
eurjchem-1512	174	17	som	som	NOUN
eurjchem-1512	174	18	a	a	DET
eurjchem-1512	174	19	dratic	dratic	ADJ
eurjchem-1512	174	20	formulas	formula	NOUN
eurjchem-1512	174	21	these	these	DET
eurjchem-1512	174	22	thermody	thermody	NOUN
eurjchem-1512	174	23	relation	relation	NOUN
eurjchem-1512	174	24	equatio	equatio	NOUN
eurjchem-1512	174	25	0.54098	0.54098	NUM
eurjchem-1512	174	26	+	+	NOUN
eurjchem-1512	174	27	0.002	0.002	NUM
eurjchem-1512	174	28	2.739	2.739	NUM
eurjchem-1512	174	29	+	+	NOUN
eurjchem-1512	174	30	0.25463	0.25463	NUM
eurjchem-1512	174	31	68.4434	68.4434	NUM
eurjchem-1512	175	1	+	+	NOUN
eurjchem-1512	175	2	0.3047	0.3047	NUM
eurjchem-1512	175	3	the	the	DET
eurjchem-1512	175	4	results	result	NOUN
eurjchem-1512	175	5	ca	can	AUX
eurjchem-1512	175	6	ameters	ameter	VERB
eurjchem-1512	175	7	for	for	ADP
eurjchem-1512	175	8	unk	unk	NOUN
eurjchem-1512	175	9	d	d	NOUN
eurjchem-1512	175	10	to	to	PART
eurjchem-1512	175	11	compute	compute	VERB
eurjchem-1512	175	12	th	th	X
eurjchem-1512	175	13	elationships	elationship	NOUN
eurjchem-1512	175	14	of	of	ADP
eurjchem-1512	175	15	ynthesize	ynthesize	PROPN
eurjchem-1512	175	16	simila	simila	PROPN
eurjchem-1512	175	17	onclusions	onclusion	NOUN
eurjchem-1512	175	18	in	in	ADP
eurjchem-1512	175	19	this	this	DET
eurjchem-1512	175	20	study	study	NOUN
eurjchem-1512	175	21	,	,	PUNCT
eurjchem-1512	175	22	t	t	PROPN
eurjchem-1512	175	23	4‐fluorophenyl	4‐fluorophenyl	NUM
eurjchem-1512	175	24	)	)	PUNCT
eurjchem-1512	175	25	1	1	NUM
eurjchem-1512	175	26	)	)	PUNCT
eurjchem-1512	175	27	(	(	PUNCT
eurjchem-1512	175	28	2017	2017	NUM
eurjchem-1512	175	29	)	)	PUNCT
eurjchem-1512	176	1	1‐7	1‐7	NOUN
eurjchem-1512	176	2	400	400	NUM
eurjchem-1512	176	3	23.2463	23.2463	NUM
eurjchem-1512	176	4	110.123	110.123	NUM
eurjchem-1512	176	5	180.044	180.044	NUM
eurjchem-1512	176	6	273.955	273.955	NUM
eurjchem-1512	176	7	(	(	PUNCT
eurjchem-1512	176	8	hydrogen	hydrogen	NOUN
eurjchem-1512	176	9	atoms	atom	NOUN
eurjchem-1512	176	10	a	a	DET
eurjchem-1512	176	11	nternal	nternal	ADJ
eurjchem-1512	176	12	energy	energy	NOUN
eurjchem-1512	176	13	int	int	NOUN
eurjchem-1512	176	14	energy	energy	NOUN
eurjchem-1512	176	15	of	of	ADP
eurjchem-1512	176	16	th	th	X
eurjchem-1512	176	17	hermal	hermal	ADJ
eurjchem-1512	176	18	energy	energy	PROPN
eurjchem-1512	176	19	c	c	PROPN
eurjchem-1512	176	20	ation	ation	PROPN
eurjchem-1512	176	21	,	,	PUNCT
eurjchem-1512	176	22	rotation	rotation	NOUN
eurjchem-1512	176	23	ectively	ectively	ADV
eurjchem-1512	176	24	.	.	PUNCT
eurjchem-1512	177	1	f	f	PROPN
eurjchem-1512	177	2	theoretical	theoretical	ADJ
eurjchem-1512	177	3	ha	ha	INTJ
eurjchem-1512	177	4	ctional	ctional	ADJ
eurjchem-1512	177	5	calcula	calcula	NOUN
eurjchem-1512	177	6	al	al	PROPN
eurjchem-1512	177	7	standard	standard	PROPN
eurjchem-1512	177	8	the	the	PRON
eurjchem-1512	177	9	,	,	PUNCT
eurjchem-1512	177	10	entropies	entropy	NOUN
eurjchem-1512	177	11	(	(	PUNCT
eurjchem-1512	177	12	s	s	X
eurjchem-1512	177	13	)	)	PUNCT
eurjchem-1512	178	1	e	e	NOUN
eurjchem-1512	178	2	compound	compound	VERB
eurjchem-1512	178	3	we	we	PRON
eurjchem-1512	178	4	ons	ons	PROPN
eurjchem-1512	178	5	,	,	PUNCT
eurjchem-1512	178	6	the	the	DET
eurjchem-1512	178	7	ideal	ideal	NOUN
eurjchem-1512	178	8	g	g	PROPN
eurjchem-1512	178	9	es	es	NOUN
eurjchem-1512	178	10	of	of	ADP
eurjchem-1512	178	11	the	the	DET
eurjchem-1512	178	12	reactio	reactio	NOUN
eurjchem-1512	178	13	the	the	DET
eurjchem-1512	178	14	vibrational	vibrational	NOUN
eurjchem-1512	178	15	s	s	AUX
eurjchem-1512	178	16	used	use	VERB
eurjchem-1512	178	17	for	for	ADP
eurjchem-1512	178	18	a	a	DET
eurjchem-1512	178	19	ermodynamic	ermodynamic	ADJ
eurjchem-1512	178	20	f	f	PROPN
eurjchem-1512	178	21	ble	ble	PROPN
eurjchem-1512	178	22	6	6	NUM
eurjchem-1512	178	23	,	,	PUNCT
eurjchem-1512	178	24	we	we	PRON
eurjchem-1512	178	25	can	can	AUX
eurjchem-1512	178	26	es	es	VERB
eurjchem-1512	178	27	and	and	CCONJ
eurjchem-1512	178	28	enthalpy	enthalpy	NOUN
eurjchem-1512	178	29	ging	ge	VERB
eurjchem-1512	178	30	from	from	ADP
eurjchem-1512	178	31	100	100	NUM
eurjchem-1512	178	32	t	t	NOUN
eurjchem-1512	178	33	brational	brational	PROPN
eurjchem-1512	178	34	inten	inten	VERB
eurjchem-1512	178	35	he	he	PRON
eurjchem-1512	178	36	temperature	temperature	NOUN
eurjchem-1512	178	37	ce	ce	PROPN
eurjchem-1512	178	38	increases	increase	NOUN
eurjchem-1512	178	39	.	.	PUNCT
eurjchem-1512	179	1	vi	vi	NOUN
eurjchem-1512	179	2	es	es	NOUN
eurjchem-1512	179	3	in	in	ADP
eurjchem-1512	179	4	the	the	DET
eurjchem-1512	179	5	lattice	lattice	NOUN
eurjchem-1512	179	6	n	n	PROPN
eurjchem-1512	179	7	equations	equation	NOUN
eurjchem-1512	179	8	be	be	VERB
eurjchem-1512	179	9	and	and	CCONJ
eurjchem-1512	179	10	hom	hom	X
eurjchem-1512	180	1	and	and	CCONJ
eurjchem-1512	180	2	t	t	PROPN
eurjchem-1512	180	3	s	s	PROPN
eurjchem-1512	180	4	and	and	CCONJ
eurjchem-1512	180	5	the	the	DET
eurjchem-1512	180	6	corre	corre	ADJ
eurjchem-1512	180	7	ynamic	ynamic	ADJ
eurjchem-1512	180	8	propert	propert	NOUN
eurjchem-1512	180	9	ons	ons	PROPN
eurjchem-1512	180	10	of	of	ADP
eurjchem-1512	180	11	the	the	DET
eurjchem-1512	180	12	title	title	NOUN
eurjchem-1512	180	13	c	c	PROPN
eurjchem-1512	180	14	233t+1.4156×1	233t+1.4156×1	NUM
eurjchem-1512	180	15	t+4.5207×10‐5	t+4.5207×10‐5	SYM
eurjchem-1512	180	16	74t–2.0342×10	74t–2.0342×10	NUM
eurjchem-1512	180	17	an	an	DET
eurjchem-1512	180	18	be	be	AUX
eurjchem-1512	180	19	used	use	VERB
eurjchem-1512	180	20	t	t	NOUN
eurjchem-1512	180	21	known	know	VERB
eurjchem-1512	180	22	data	datum	NOUN
eurjchem-1512	180	23	in	in	ADP
eurjchem-1512	180	24	he	he	PRON
eurjchem-1512	180	25	other	other	ADJ
eurjchem-1512	180	26	thermo	thermo	PROPN
eurjchem-1512	180	27	thermodynami	thermodynami	PROPN
eurjchem-1512	180	28	ar	ar	PROPN
eurjchem-1512	180	29	molecules	molecule	NOUN
eurjchem-1512	180	30	in	in	ADP
eurjchem-1512	180	31	he	he	PRON
eurjchem-1512	180	32	crystal	crystal	NOUN
eurjchem-1512	180	33	and	and	CCONJ
eurjchem-1512	180	34	)	)	PUNCT
eurjchem-1512	180	35	piperazin‐1‐yl	piperazin‐1‐yl	VERB
eurjchem-1512	180	36	500	500	NUM
eurjchem-1512	180	37	35.70	35.70	NUM
eurjchem-1512	180	38	134	134	NUM
eurjchem-1512	180	39	.	.	PUNCT
eurjchem-1512	181	1	204.7	204.7	NUM
eurjchem-1512	181	2	286.2	286.2	NUM
eurjchem-1512	181	3	are	be	AUX
eurjchem-1512	181	4	omitted	omit	VERB
eurjchem-1512	181	5	for	for	ADP
eurjchem-1512	181	6	cla	cla	NOUN
eurjchem-1512	181	7	due	due	ADP
eurjchem-1512	181	8	to	to	PART
eurjchem-1512	181	9	electron	electron	VERB
eurjchem-1512	181	10	he	he	PRON
eurjchem-1512	181	11	molecule	molecule	NOUN
eurjchem-1512	181	12	at	at	ADP
eurjchem-1512	181	13	0	0	NUM
eurjchem-1512	181	14	corrections	correction	NOUN
eurjchem-1512	181	15	due	due	ADJ
eurjchem-1512	181	16	and	and	CCONJ
eurjchem-1512	181	17	vibration	vibration	VERB
eurjchem-1512	181	18	a	a	DET
eurjchem-1512	181	19	rmonic	rmonic	ADJ
eurjchem-1512	181	20	frequen	frequen	NOUN
eurjchem-1512	181	21	ations	ation	NOUN
eurjchem-1512	181	22	at	at	ADP
eurjchem-1512	181	23	b3ly	b3ly	PROPN
eurjchem-1512	181	24	ermodynamic	ermodynamic	PROPN
eurjchem-1512	181	25	f	f	PROPN
eurjchem-1512	181	26	and	and	CCONJ
eurjchem-1512	181	27	enthalpy	enthalpy	NOUN
eurjchem-1512	181	28	(	(	PUNCT
eurjchem-1512	181	29	h	h	NOUN
eurjchem-1512	181	30	ere	ere	PROPN
eurjchem-1512	181	31	obtained	obtain	VERB
eurjchem-1512	181	32	an	an	DET
eurjchem-1512	181	33	gas	gas	NOUN
eurjchem-1512	181	34	approxima	approxima	NOUN
eurjchem-1512	181	35	on	on	ADP
eurjchem-1512	181	36	systems	system	NOUN
eurjchem-1512	181	37	are	be	AUX
eurjchem-1512	181	38	l	l	NOUN
eurjchem-1512	181	39	frequencies	frequency	NOUN
eurjchem-1512	181	40	i	i	PRON
eurjchem-1512	181	41	an	an	DET
eurjchem-1512	181	42	accurate	accurate	ADJ
eurjchem-1512	181	43	p	p	NOUN
eurjchem-1512	181	44	functions	function	NOUN
eurjchem-1512	181	45	.	.	PUNCT
eurjchem-1512	182	1	see	see	VERB
eurjchem-1512	182	2	that	that	SCONJ
eurjchem-1512	182	3	the	the	DET
eurjchem-1512	182	4	s	s	X
eurjchem-1512	182	5	y	y	PROPN
eurjchem-1512	182	6	changes	change	NOUN
eurjchem-1512	182	7	are	be	AUX
eurjchem-1512	182	8	in	in	ADP
eurjchem-1512	182	9	to	to	ADP
eurjchem-1512	182	10	500	500	NUM
eurjchem-1512	182	11	k	k	NOUN
eurjchem-1512	182	12	due	due	ADP
eurjchem-1512	182	13	to	to	ADP
eurjchem-1512	182	14	nsities	nsitie	NOUN
eurjchem-1512	182	15	are	be	AUX
eurjchem-1512	182	16	inc	inc	PROPN
eurjchem-1512	182	17	e	e	NOUN
eurjchem-1512	182	18	increases	increase	NOUN
eurjchem-1512	182	19	,	,	PUNCT
eurjchem-1512	182	20	the	the	DET
eurjchem-1512	182	21	ibrational	ibrational	ADJ
eurjchem-1512	182	22	moti	moti	PROPN
eurjchem-1512	182	23	e	e	X
eurjchem-1512	182	24	to	to	PART
eurjchem-1512	182	25	be	be	AUX
eurjchem-1512	182	26	less	less	ADV
eurjchem-1512	182	27	well	well	ADV
eurjchem-1512	182	28	etween	etween	VERB
eurjchem-1512	182	29	thermo	thermo	NOUN
eurjchem-1512	182	30	temperatures	temperature	NOUN
eurjchem-1512	182	31	w	w	AUX
eurjchem-1512	182	32	esponding	esponde	VERB
eurjchem-1512	182	33	fittin	fittin	NOUN
eurjchem-1512	182	34	ties	tie	NOUN
eurjchem-1512	182	35	are	be	AUX
eurjchem-1512	182	36	all	all	PRON
eurjchem-1512	182	37	beyo	beyo	ADJ
eurjchem-1512	182	38	ompound	ompound	ADJ
eurjchem-1512	182	39	are	be	AUX
eurjchem-1512	182	40	a	a	DET
eurjchem-1512	182	41	0‐4t2	0‐4t2	ADJ
eurjchem-1512	182	42	r2	r2	NOUN
eurjchem-1512	182	43	=	=	PUNCT
eurjchem-1512	182	44	0.999	0.999	NUM
eurjchem-1512	182	45	t2	t2	NOUN
eurjchem-1512	182	46	r2	r2	NOUN
eurjchem-1512	182	47	=	=	PUNCT
eurjchem-1512	182	48	0.987	0.987	NUM
eurjchem-1512	182	49	0‐6t2	0‐6t2	NOUN
eurjchem-1512	182	50	r2	r2	PROPN
eurjchem-1512	182	51	=	=	NOUN
eurjchem-1512	182	52	0.9999	0.9999	NUM
eurjchem-1512	182	53	o	o	NOUN
eurjchem-1512	182	54	calculate	calculate	NOUN
eurjchem-1512	182	55	th	th	X
eurjchem-1512	182	56	further	further	ADJ
eurjchem-1512	182	57	studies	study	NOUN
eurjchem-1512	182	58	odynamic	odynamic	ADJ
eurjchem-1512	182	59	energ	energ	PROPN
eurjchem-1512	182	60	ic	ic	PROPN
eurjchem-1512	182	61	functions	function	NOUN
eurjchem-1512	182	62	and	and	CCONJ
eurjchem-1512	182	63	further	further	ADJ
eurjchem-1512	182	64	studies	study	NOUN
eurjchem-1512	182	65	molecular	molecular	ADJ
eurjchem-1512	182	66	stru	stru	NOUN
eurjchem-1512	182	67	l]propyl}‐1h‐in	l]propyl}‐1h‐in	PROPN
eurjchem-1512	182	68	065	065	NUM
eurjchem-1512	182	69	508	508	NUM
eurjchem-1512	182	70	741	741	NUM
eurjchem-1512	182	71	223	223	NUM
eurjchem-1512	182	72	rity	rity	NOUN
eurjchem-1512	182	73	)	)	PUNCT
eurjchem-1512	182	74	.	.	PUNCT
eurjchem-1512	183	1	nic	nic	PROPN
eurjchem-1512	183	2	motion	motion	NOUN
eurjchem-1512	183	3	and	and	CCONJ
eurjchem-1512	183	4	0	0	NUM
eurjchem-1512	183	5	k.	k.	NOUN
eurjchem-1512	183	6	,	,	PUNCT
eurjchem-1512	183	7	e	e	NOUN
eurjchem-1512	183	8	to	to	ADP
eurjchem-1512	183	9	the	the	DET
eurjchem-1512	183	10	effects	effect	NOUN
eurjchem-1512	183	11	at	at	ADP
eurjchem-1512	183	12	the	the	DET
eurjchem-1512	183	13	specified	specified	ADJ
eurjchem-1512	183	14	ncies	ncie	NOUN
eurjchem-1512	183	15	obtained	obtain	VERB
eurjchem-1512	183	16	yp/6‐31g(d	yp/6‐31g(d	PROPN
eurjchem-1512	183	17	,	,	PUNCT
eurjchem-1512	183	18	p	p	NOUN
eurjchem-1512	183	19	)	)	PUNCT
eurjchem-1512	183	20	functions	function	NOUN
eurjchem-1512	183	21	,	,	PUNCT
eurjchem-1512	183	22	viz	viz	PROPN
eurjchem-1512	183	23	.	.	PROPN
eurjchem-1512	183	24	,	,	PUNCT
eurjchem-1512	183	25	h	h	NOUN
eurjchem-1512	183	26	)	)	PUNCT
eurjchem-1512	183	27	(	(	PUNCT
eurjchem-1512	183	28	100	100	NUM
eurjchem-1512	183	29	≤	≤	NUM
eurjchem-1512	183	30	t	t	PROPN
eurjchem-1512	183	31	/	/	SYM
eurjchem-1512	183	32	k	k	PROPN
eurjchem-1512	183	33	nd	nd	ADV
eurjchem-1512	183	34	listed	list	VERB
eurjchem-1512	183	35	table	table	NOUN
eurjchem-1512	183	36	tion	tion	NOUN
eurjchem-1512	183	37	and	and	CCONJ
eurjchem-1512	183	38	non‐	non‐	PROPN
eurjchem-1512	183	39	assumed	assume	VERB
eurjchem-1512	183	40	.	.	PUNCT
eurjchem-1512	184	1	the	the	PRON
eurjchem-1512	184	2	is	be	AUX
eurjchem-1512	184	3	also	also	ADV
eurjchem-1512	184	4	0.9627	0.9627	NUM
eurjchem-1512	184	5	prediction	prediction	NOUN
eurjchem-1512	184	6	in	in	ADP
eurjchem-1512	184	7	standard	standard	ADJ
eurjchem-1512	184	8	heat	heat	NOUN
eurjchem-1512	184	9	ncreasing	ncrease	VERB
eurjchem-1512	184	10	with	with	ADP
eurjchem-1512	184	11	o	o	NOUN
eurjchem-1512	184	12	the	the	DET
eurjchem-1512	184	13	fact	fact	NOUN
eurjchem-1512	184	14	that	that	SCONJ
eurjchem-1512	184	15	creasing	crease	VERB
eurjchem-1512	184	16	with	with	ADP
eurjchem-1512	184	17	entropy	entropy	NOUN
eurjchem-1512	184	18	of	of	ADP
eurjchem-1512	184	19	the	the	DET
eurjchem-1512	184	20	ons	ons	PROPN
eurjchem-1512	184	21	cause	cause	VERB
eurjchem-1512	184	22	the	the	DET
eurjchem-1512	184	23	ordered	order	VERB
eurjchem-1512	184	24	.	.	PUNCT
eurjchem-1512	185	1	odynamic	odynamic	ADJ
eurjchem-1512	185	2	pro‐	pro‐	PROPN
eurjchem-1512	185	3	were	be	AUX
eurjchem-1512	185	4	fitted	fit	VERB
eurjchem-1512	185	5	by	by	ADP
eurjchem-1512	185	6	ng	ng	PROPN
eurjchem-1512	185	7	factors	factor	NOUN
eurjchem-1512	185	8	(	(	PUNCT
eurjchem-1512	185	9	r2	r2	PROPN
eurjchem-1512	185	10	)	)	PUNCT
eurjchem-1512	185	11	ond	ond	NOUN
eurjchem-1512	185	12	0.999	0.999	NUM
eurjchem-1512	185	13	.	.	PUNCT
eurjchem-1512	186	1	the	the	DET
eurjchem-1512	186	2	as	as	SCONJ
eurjchem-1512	186	3	follows	follow	VERB
eurjchem-1512	186	4	:	:	PUNCT
eurjchem-1512	186	5	99	99	NUM
eurjchem-1512	186	6	(	(	PUNCT
eurjchem-1512	186	7	11	11	NUM
eurjchem-1512	186	8	)	)	PUNCT
eurjchem-1512	186	9	9	9	NUM
eurjchem-1512	186	10	(	(	PUNCT
eurjchem-1512	186	11	12	12	NUM
eurjchem-1512	186	12	)	)	PUNCT
eurjchem-1512	186	13	9	9	NUM
eurjchem-1512	186	14	(	(	PUNCT
eurjchem-1512	186	15	13	13	NUM
eurjchem-1512	186	16	)	)	PUNCT
eurjchem-1512	186	17	hermodynamic	hermodynamic	NOUN
eurjchem-1512	186	18	s.	s.	PROPN
eurjchem-1512	187	1	they	they	PRON
eurjchem-1512	187	2	can	can	AUX
eurjchem-1512	187	3	be	be	AUX
eurjchem-1512	187	4	gies	gy	NOUN
eurjchem-1512	187	5	according	accord	VERB
eurjchem-1512	187	6	d	d	AUX
eurjchem-1512	187	7	be	be	AUX
eurjchem-1512	187	8	beneficial	beneficial	ADJ
eurjchem-1512	187	9	s.	s.	PROPN
eurjchem-1512	187	10	ucture	ucture	NOUN
eurjchem-1512	187	11	of	of	ADP
eurjchem-1512	187	12	1‐{3‐	1‐{3‐	NUM
eurjchem-1512	187	13	dole	dole	NOUN
eurjchem-1512	187	14	(	(	PUNCT
eurjchem-1512	187	15	i	i	NOUN
eurjchem-1512	187	16	)	)	PUNCT
eurjchem-1512	187	17	has	have	AUX
eurjchem-1512	187	18	şahin	şahin	PROPN
eurjchem-1512	187	19	et	et	PROPN
eurjchem-1512	187	20	al	al	PROPN
eurjchem-1512	187	21	.	.	PUNCT
eurjchem-1512	187	22	/	/	SYM
eurjchem-1512	187	23	european	european	PROPN
eurjchem-1512	187	24	journal	journal	PROPN
eurjchem-1512	187	25	of	of	ADP
eurjchem-1512	187	26	chemistry	chemistry	NOUN
eurjchem-1512	187	27	8	8	NUM
eurjchem-1512	187	28	(	(	PUNCT
eurjchem-1512	187	29	1	1	NUM
eurjchem-1512	187	30	)	)	PUNCT
eurjchem-1512	187	31	(	(	PUNCT
eurjchem-1512	187	32	2017	2017	NUM
eurjchem-1512	187	33	)	)	PUNCT
eurjchem-1512	188	1	1‐7	1‐7	NOUN
eurjchem-1512	188	2	7	7	NUM
eurjchem-1512	188	3	been	be	AUX
eurjchem-1512	188	4	determined	determine	VERB
eurjchem-1512	188	5	by	by	ADP
eurjchem-1512	188	6	single‐crystal	single‐crystal	ADJ
eurjchem-1512	188	7	x‐ray	x‐ray	ADJ
eurjchem-1512	188	8	diffraction	diffraction	PROPN
eurjchem-1512	188	9	.	.	PUNCT
eurjchem-1512	189	1	molecules	molecule	NOUN
eurjchem-1512	189	2	of	of	ADP
eurjchem-1512	189	3	compound	compound	NOUN
eurjchem-1512	189	4	i	i	PRON
eurjchem-1512	189	5	are	be	AUX
eurjchem-1512	189	6	linked	link	VERB
eurjchem-1512	189	7	to	to	ADP
eurjchem-1512	189	8	a	a	DET
eurjchem-1512	189	9	three‐dimensional	three‐dimensional	ADJ
eurjchem-1512	189	10	framework	framework	NOUN
eurjchem-1512	189	11	by	by	ADP
eurjchem-1512	189	12	c	c	PROPN
eurjchem-1512	189	13	–	–	PUNCT
eurjchem-1512	189	14	h···π	h···π	NOUN
eurjchem-1512	189	15	interactions	interaction	NOUN
eurjchem-1512	189	16	.	.	PUNCT
eurjchem-1512	190	1	molecular	molecular	ADJ
eurjchem-1512	190	2	geometry	geometry	NOUN
eurjchem-1512	190	3	of	of	ADP
eurjchem-1512	190	4	compound	compound	NOUN
eurjchem-1512	190	5	i	i	PRON
eurjchem-1512	190	6	in	in	ADP
eurjchem-1512	190	7	the	the	DET
eurjchem-1512	190	8	ground	ground	NOUN
eurjchem-1512	190	9	state	state	NOUN
eurjchem-1512	190	10	has	have	AUX
eurjchem-1512	190	11	been	be	AUX
eurjchem-1512	190	12	calculated	calculate	VERB
eurjchem-1512	190	13	using	use	VERB
eurjchem-1512	190	14	the	the	DET
eurjchem-1512	190	15	density	density	NOUN
eurjchem-1512	190	16	functional	functional	ADJ
eurjchem-1512	190	17	method	method	NOUN
eurjchem-1512	190	18	(	(	PUNCT
eurjchem-1512	190	19	dft	dft	PROPN
eurjchem-1512	190	20	)	)	PUNCT
eurjchem-1512	190	21	with	with	ADP
eurjchem-1512	190	22	b3lyp/6‐31g(d	b3lyp/6‐31g(d	PROPN
eurjchem-1512	190	23	,	,	PUNCT
eurjchem-1512	190	24	p	p	NOUN
eurjchem-1512	190	25	)	)	PUNCT
eurjchem-1512	190	26	basis	basis	NOUN
eurjchem-1512	190	27	set	set	NOUN
eurjchem-1512	190	28	and	and	CCONJ
eurjchem-1512	190	29	compared	compare	VERB
eurjchem-1512	190	30	with	with	ADP
eurjchem-1512	190	31	the	the	DET
eurjchem-1512	190	32	experimental	experimental	ADJ
eurjchem-1512	190	33	data	datum	NOUN
eurjchem-1512	190	34	.	.	PUNCT
eurjchem-1512	191	1	despite	despite	SCONJ
eurjchem-1512	191	2	the	the	DET
eurjchem-1512	191	3	differences	difference	NOUN
eurjchem-1512	191	4	observed	observe	VERB
eurjchem-1512	191	5	in	in	ADP
eurjchem-1512	191	6	the	the	DET
eurjchem-1512	191	7	geometric	geometric	ADJ
eurjchem-1512	191	8	parameters	parameter	NOUN
eurjchem-1512	191	9	,	,	PUNCT
eurjchem-1512	191	10	the	the	DET
eurjchem-1512	191	11	general	general	ADJ
eurjchem-1512	191	12	agreement	agreement	NOUN
eurjchem-1512	191	13	is	be	AUX
eurjchem-1512	191	14	good	good	ADJ
eurjchem-1512	191	15	and	and	CCONJ
eurjchem-1512	191	16	theoretical	theoretical	ADJ
eurjchem-1512	191	17	calculations	calculation	NOUN
eurjchem-1512	191	18	support	support	VERB
eurjchem-1512	191	19	the	the	DET
eurjchem-1512	191	20	solid‐state	solid‐state	NOUN
eurjchem-1512	191	21	structure	structure	NOUN
eurjchem-1512	191	22	.	.	PUNCT
eurjchem-1512	192	1	in	in	ADP
eurjchem-1512	192	2	addition	addition	NOUN
eurjchem-1512	192	3	,	,	PUNCT
eurjchem-1512	192	4	homo	homo	NOUN
eurjchem-1512	192	5	and	and	CCONJ
eurjchem-1512	192	6	lumo	lumo	NOUN
eurjchem-1512	192	7	orbitals	orbital	NOUN
eurjchem-1512	192	8	computed	compute	VERB
eurjchem-1512	192	9	at	at	ADP
eurjchem-1512	192	10	the	the	DET
eurjchem-1512	192	11	b3lyp/6‐31g(d	b3lyp/6‐31g(d	PROPN
eurjchem-1512	192	12	,	,	PUNCT
eurjchem-1512	192	13	p	p	NOUN
eurjchem-1512	192	14	)	)	PUNCT
eurjchem-1512	192	15	level	level	NOUN
eurjchem-1512	192	16	for	for	ADP
eurjchem-1512	192	17	compound	compound	NOUN
eurjchem-1512	192	18	i.	i.	NOUN
eurjchem-1512	192	19	it	it	PRON
eurjchem-1512	192	20	is	be	AUX
eurjchem-1512	192	21	seen	see	VERB
eurjchem-1512	192	22	that	that	SCONJ
eurjchem-1512	192	23	the	the	DET
eurjchem-1512	192	24	homos	homos	PROPN
eurjchem-1512	192	25	are	be	AUX
eurjchem-1512	192	26	mainly	mainly	ADV
eurjchem-1512	192	27	localized	localize	VERB
eurjchem-1512	192	28	on	on	ADP
eurjchem-1512	192	29	the	the	DET
eurjchem-1512	192	30	around	around	ADV
eurjchem-1512	192	31	indole	indole	NOUN
eurjchem-1512	192	32	ring	ring	NOUN
eurjchem-1512	192	33	where	where	SCONJ
eurjchem-1512	192	34	the	the	DET
eurjchem-1512	192	35	lumos	lumos	PROPN
eurjchem-1512	192	36	are	be	AUX
eurjchem-1512	192	37	populated	populate	VERB
eurjchem-1512	192	38	on	on	ADP
eurjchem-1512	192	39	the	the	DET
eurjchem-1512	192	40	phenyl	phenyl	NOUN
eurjchem-1512	192	41	ring	ring	NOUN
eurjchem-1512	192	42	.	.	PUNCT
eurjchem-1512	193	1	we	we	PRON
eurjchem-1512	193	2	carried	carry	VERB
eurjchem-1512	193	3	out	out	ADP
eurjchem-1512	193	4	calculations	calculation	NOUN
eurjchem-1512	193	5	in	in	ADP
eurjchem-1512	193	6	three	three	NUM
eurjchem-1512	193	7	kinds	kind	NOUN
eurjchem-1512	193	8	of	of	ADP
eurjchem-1512	193	9	solvent	solvent	NOUN
eurjchem-1512	193	10	(	(	PUNCT
eurjchem-1512	193	11	benzene	benzene	NOUN
eurjchem-1512	193	12	,	,	PUNCT
eurjchem-1512	193	13	ethanol	ethanol	NOUN
eurjchem-1512	193	14	,	,	PUNCT
eurjchem-1512	193	15	chloroform	chloroform	NOUN
eurjchem-1512	193	16	)	)	PUNCT
eurjchem-1512	193	17	in	in	ADP
eurjchem-1512	193	18	order	order	NOUN
eurjchem-1512	193	19	to	to	PART
eurjchem-1512	193	20	evaluate	evaluate	VERB
eurjchem-1512	193	21	the	the	DET
eurjchem-1512	193	22	solvent	solvent	ADJ
eurjchem-1512	193	23	effect	effect	NOUN
eurjchem-1512	193	24	to	to	ADP
eurjchem-1512	193	25	the	the	DET
eurjchem-1512	193	26	total	total	ADJ
eurjchem-1512	193	27	energy	energy	NOUN
eurjchem-1512	193	28	,	,	PUNCT
eurjchem-1512	193	29	homo	homo	NOUN
eurjchem-1512	193	30	and	and	CCONJ
eurjchem-1512	193	31	lumo	lumo	NOUN
eurjchem-1512	193	32	energies	energy	NOUN
eurjchem-1512	193	33	,	,	PUNCT
eurjchem-1512	193	34	dipole	dipole	NOUN
eurjchem-1512	193	35	moment	moment	NOUN
eurjchem-1512	193	36	and	and	CCONJ
eurjchem-1512	193	37	chemical	chemical	NOUN
eurjchem-1512	193	38	reactivity	reactivity	NOUN
eurjchem-1512	193	39	descriptors	descriptor	NOUN
eurjchem-1512	193	40	of	of	ADP
eurjchem-1512	193	41	the	the	DET
eurjchem-1512	193	42	title	title	NOUN
eurjchem-1512	193	43	compound	compound	NOUN
eurjchem-1512	193	44	and	and	CCONJ
eurjchem-1512	193	45	it	it	PRON
eurjchem-1512	193	46	is	be	AUX
eurjchem-1512	193	47	seen	see	VERB
eurjchem-1512	193	48	that	that	SCONJ
eurjchem-1512	193	49	the	the	DET
eurjchem-1512	193	50	homo‐lumo	homo‐lumo	ADJ
eurjchem-1512	193	51	energy	energy	NOUN
eurjchem-1512	193	52	gaps	gap	NOUN
eurjchem-1512	193	53	,	,	PUNCT
eurjchem-1512	193	54	the	the	DET
eurjchem-1512	193	55	hardness	hardness	NOUN
eurjchem-1512	193	56	,	,	PUNCT
eurjchem-1512	193	57	dipole	dipole	NOUN
eurjchem-1512	193	58	moment	moment	NOUN
eurjchem-1512	193	59	and	and	CCONJ
eurjchem-1512	193	60	the	the	DET
eurjchem-1512	193	61	stability	stability	NOUN
eurjchem-1512	193	62	of	of	ADP
eurjchem-1512	193	63	the	the	DET
eurjchem-1512	193	64	molecule	molecule	NOUN
eurjchem-1512	193	65	increase	increase	NOUN
eurjchem-1512	193	66	with	with	ADP
eurjchem-1512	193	67	the	the	DET
eurjchem-1512	193	68	increasing	increase	VERB
eurjchem-1512	193	69	polarity	polarity	NOUN
eurjchem-1512	193	70	of	of	ADP
eurjchem-1512	193	71	the	the	DET
eurjchem-1512	193	72	solvent	solvent	NOUN
eurjchem-1512	193	73	.	.	PUNCT
eurjchem-1512	194	1	according	accord	VERB
eurjchem-1512	194	2	to	to	ADP
eurjchem-1512	194	3	mep	mep	PROPN
eurjchem-1512	194	4	map	map	NOUN
eurjchem-1512	194	5	of	of	ADP
eurjchem-1512	194	6	the	the	DET
eurjchem-1512	194	7	molecule	molecule	NOUN
eurjchem-1512	194	8	,	,	PUNCT
eurjchem-1512	194	9	the	the	DET
eurjchem-1512	194	10	phenyl	phenyl	NOUN
eurjchem-1512	194	11	and	and	CCONJ
eurjchem-1512	194	12	indole	indole	NOUN
eurjchem-1512	194	13	rings	ring	NOUN
eurjchem-1512	194	14	are	be	AUX
eurjchem-1512	194	15	the	the	DET
eurjchem-1512	194	16	most	most	ADV
eurjchem-1512	194	17	suitable	suitable	ADJ
eurjchem-1512	194	18	regions	region	NOUN
eurjchem-1512	194	19	for	for	ADP
eurjchem-1512	194	20	the	the	DET
eurjchem-1512	194	21	electrophilic	electrophilic	ADJ
eurjchem-1512	194	22	reaction	reaction	NOUN
eurjchem-1512	194	23	and	and	CCONJ
eurjchem-1512	194	24	they	they	PRON
eurjchem-1512	194	25	can	can	AUX
eurjchem-1512	194	26	easily	easily	ADV
eurjchem-1512	194	27	react	react	VERB
eurjchem-1512	194	28	with	with	ADP
eurjchem-1512	194	29	atoms	atom	NOUN
eurjchem-1512	194	30	having	have	VERB
eurjchem-1512	194	31	high	high	ADJ
eurjchem-1512	194	32	electrophilic	electrophilic	ADJ
eurjchem-1512	194	33	attraction	attraction	NOUN
eurjchem-1512	194	34	such	such	ADJ
eurjchem-1512	194	35	as	as	ADP
eurjchem-1512	194	36	metal	metal	NOUN
eurjchem-1512	194	37	atoms	atom	NOUN
eurjchem-1512	194	38	.	.	PUNCT
eurjchem-1512	195	1	besides	besides	SCONJ
eurjchem-1512	195	2	,	,	PUNCT
eurjchem-1512	195	3	on	on	ADP
eurjchem-1512	195	4	the	the	DET
eurjchem-1512	195	5	basis	basis	NOUN
eurjchem-1512	195	6	of	of	ADP
eurjchem-1512	195	7	theoretical	theoretical	ADJ
eurjchem-1512	195	8	harmonic	harmonic	ADJ
eurjchem-1512	195	9	frequencies	frequency	NOUN
eurjchem-1512	195	10	obtained	obtain	VERB
eurjchem-1512	195	11	from	from	ADP
eurjchem-1512	195	12	density	density	NOUN
eurjchem-1512	195	13	functional	functional	ADJ
eurjchem-1512	195	14	calculations	calculation	NOUN
eurjchem-1512	195	15	at	at	ADP
eurjchem-1512	195	16	b3lyp/6‐31g(d	b3lyp/6‐31g(d	PROPN
eurjchem-1512	195	17	,	,	PUNCT
eurjchem-1512	195	18	p	p	NOUN
eurjchem-1512	195	19	)	)	PUNCT
eurjchem-1512	195	20	level	level	NOUN
eurjchem-1512	195	21	,	,	PUNCT
eurjchem-1512	195	22	the	the	DET
eurjchem-1512	195	23	statistical	statistical	ADJ
eurjchem-1512	195	24	standard	standard	NOUN
eurjchem-1512	195	25	thermos‐	thermos‐	CCONJ
eurjchem-1512	195	26	dynamic	dynamic	ADJ
eurjchem-1512	195	27	functions	function	NOUN
eurjchem-1512	195	28	,	,	PUNCT
eurjchem-1512	195	29	viz	viz	PROPN
eurjchem-1512	195	30	.	.	PROPN
eurjchem-1512	195	31	,	,	PUNCT
eurjchem-1512	195	32	heat	heat	NOUN
eurjchem-1512	195	33	capacities	capacity	NOUN
eurjchem-1512	195	34	(	(	PUNCT
eurjchem-1512	195	35	c	c	NOUN
eurjchem-1512	195	36	)	)	PUNCT
eurjchem-1512	195	37	,	,	PUNCT
eurjchem-1512	195	38	entropies	entropy	NOUN
eurjchem-1512	195	39	(	(	PUNCT
eurjchem-1512	195	40	s	s	X
eurjchem-1512	195	41	)	)	PUNCT
eurjchem-1512	195	42	and	and	CCONJ
eurjchem-1512	195	43	enthalpy	enthalpy	NOUN
eurjchem-1512	195	44	(	(	PUNCT
eurjchem-1512	195	45	h	h	NOUN
eurjchem-1512	195	46	)	)	PUNCT
eurjchem-1512	195	47	(	(	PUNCT
eurjchem-1512	195	48	100	100	NUM
eurjchem-1512	195	49	≤	≤	NUM
eurjchem-1512	195	50	t	t	PROPN
eurjchem-1512	195	51	/	/	SYM
eurjchem-1512	195	52	k	k	PROPN
eurjchem-1512	195	53	≤	≤	NUM
eurjchem-1512	195	54	500	500	NUM
eurjchem-1512	195	55	)	)	PUNCT
eurjchem-1512	195	56	for	for	ADP
eurjchem-1512	195	57	the	the	DET
eurjchem-1512	195	58	title	title	NOUN
eurjchem-1512	195	59	compound	compound	NOUN
eurjchem-1512	195	60	were	be	AUX
eurjchem-1512	195	61	obtained	obtain	VERB
eurjchem-1512	195	62	and	and	CCONJ
eurjchem-1512	195	63	it	it	PRON
eurjchem-1512	195	64	is	be	AUX
eurjchem-1512	195	65	seen	see	VERB
eurjchem-1512	195	66	that	that	SCONJ
eurjchem-1512	195	67	the	the	DET
eurjchem-1512	195	68	standard	standard	ADJ
eurjchem-1512	195	69	heat	heat	NOUN
eurjchem-1512	195	70	capacities	capacity	NOUN
eurjchem-1512	195	71	,	,	PUNCT
eurjchem-1512	195	72	entropies	entropy	NOUN
eurjchem-1512	195	73	and	and	CCONJ
eurjchem-1512	195	74	enthalpy	enthalpy	NOUN
eurjchem-1512	195	75	changes	change	NOUN
eurjchem-1512	195	76	are	be	AUX
eurjchem-1512	195	77	increasing	increase	VERB
eurjchem-1512	195	78	with	with	ADP
eurjchem-1512	195	79	temperatures	temperature	NOUN
eurjchem-1512	195	80	ranging	range	VERB
eurjchem-1512	195	81	from	from	ADP
eurjchem-1512	195	82	100	100	NUM
eurjchem-1512	195	83	to	to	PART
eurjchem-1512	195	84	500	500	NUM
eurjchem-1512	195	85	k	k	NOUN
eurjchem-1512	195	86	due	due	ADP
eurjchem-1512	195	87	to	to	ADP
eurjchem-1512	195	88	the	the	DET
eurjchem-1512	195	89	fact	fact	NOUN
eurjchem-1512	195	90	that	that	SCONJ
eurjchem-1512	195	91	the	the	DET
eurjchem-1512	195	92	molecular	molecular	ADJ
eurjchem-1512	195	93	vibrational	vibrational	ADJ
eurjchem-1512	195	94	intensities	intensity	NOUN
eurjchem-1512	195	95	are	be	AUX
eurjchem-1512	195	96	increasing	increase	VERB
eurjchem-1512	195	97	with	with	ADP
eurjchem-1512	195	98	temperatures	temperature	NOUN
eurjchem-1512	195	99	.	.	PUNCT
eurjchem-1512	196	1	we	we	PRON
eurjchem-1512	196	2	hope	hope	VERB
eurjchem-1512	196	3	the	the	DET
eurjchem-1512	196	4	results	result	NOUN
eurjchem-1512	196	5	of	of	ADP
eurjchem-1512	196	6	this	this	DET
eurjchem-1512	196	7	study	study	NOUN
eurjchem-1512	196	8	will	will	AUX
eurjchem-1512	196	9	help	help	VERB
eurjchem-1512	196	10	researchers	researcher	NOUN
eurjchem-1512	196	11	to	to	PART
eurjchem-1512	196	12	design	design	VERB
eurjchem-1512	196	13	and	and	CCONJ
eurjchem-1512	196	14	synthesis	synthesis	VERB
eurjchem-1512	196	15	new	new	ADJ
eurjchem-1512	196	16	materials	material	NOUN
eurjchem-1512	196	17	.	.	PUNCT
eurjchem-1512	197	1	acknowledgement	acknowledgement	NOUN
eurjchem-1512	197	2	we	we	PRON
eurjchem-1512	197	3	sincerely	sincerely	ADV
eurjchem-1512	197	4	thank	thank	VERB
eurjchem-1512	197	5	to	to	ADP
eurjchem-1512	197	6	professor	professor	NOUN
eurjchem-1512	197	7	şamil	şamil	NOUN
eurjchem-1512	197	8	işık	işık	NOUN
eurjchem-1512	197	9	for	for	ADP
eurjchem-1512	197	10	his	his	PRON
eurjchem-1512	197	11	help	help	NOUN
eurjchem-1512	197	12	with	with	ADP
eurjchem-1512	197	13	the	the	DET
eurjchem-1512	197	14	data	datum	NOUN
eurjchem-1512	197	15	collection	collection	NOUN
eurjchem-1512	197	16	.	.	PUNCT
eurjchem-1512	198	1	supplementary	supplementary	PROPN
eurjchem-1512	198	2	data	data	PROPN
eurjchem-1512	198	3	crystallographic	crystallographic	ADJ
eurjchem-1512	198	4	data	datum	NOUN
eurjchem-1512	198	5	for	for	ADP
eurjchem-1512	198	6	the	the	DET
eurjchem-1512	198	7	structure	structure	NOUN
eurjchem-1512	198	8	reported	report	VERB
eurjchem-1512	198	9	in	in	ADP
eurjchem-1512	198	10	this	this	DET
eurjchem-1512	198	11	article	article	NOUN
eurjchem-1512	198	12	have	have	AUX
eurjchem-1512	198	13	been	be	AUX
eurjchem-1512	198	14	deposited	deposit	VERB
eurjchem-1512	198	15	with	with	ADP
eurjchem-1512	198	16	the	the	DET
eurjchem-1512	198	17	cambridge	cambridge	PROPN
eurjchem-1512	198	18	crystallographic	crystallographic	PROPN
eurjchem-1512	198	19	data	datum	NOUN
eurjchem-1512	198	20	centre	centre	PROPN
eurjchem-1512	198	21	as	as	ADP
eurjchem-1512	198	22	supplementary	supplementary	ADJ
eurjchem-1512	198	23	publication	publication	NOUN
eurjchem-1512	198	24	number	number	NOUN
eurjchem-1512	198	25	1037165	1037165	NUM
eurjchem-1512	198	26	.	.	PUNCT
eurjchem-1512	199	1	copies	copy	NOUN
eurjchem-1512	199	2	of	of	ADP
eurjchem-1512	199	3	the	the	DET
eurjchem-1512	199	4	data	datum	NOUN
eurjchem-1512	199	5	can	can	AUX
eurjchem-1512	199	6	be	be	AUX
eurjchem-1512	199	7	obtained	obtain	VERB
eurjchem-1512	199	8	free	free	ADJ
eurjchem-1512	199	9	of	of	ADP
eurjchem-1512	199	10	charge	charge	NOUN
eurjchem-1512	199	11	on	on	ADP
eurjchem-1512	199	12	application	application	NOUN
eurjchem-1512	199	13	to	to	ADP
eurjchem-1512	199	14	ccdc	ccdc	PROPN
eurjchem-1512	199	15	12	12	NUM
eurjchem-1512	199	16	union	union	PROPN
eurjchem-1512	199	17	road	road	NOUN
eurjchem-1512	199	18	,	,	PUNCT
eurjchem-1512	199	19	cambridge	cambridge	PROPN
eurjchem-1512	199	20	cb21	cb21	PROPN
eurjchem-1512	199	21	ez	ez	PROPN
eurjchem-1512	199	22	,	,	PUNCT
eurjchem-1512	199	23	uk	uk	PROPN
eurjchem-1512	199	24	.	.	PUNCT
eurjchem-1512	200	1	(	(	PUNCT
eurjchem-1512	200	2	fax	fax	NOUN
eurjchem-1512	200	3	:	:	PUNCT
eurjchem-1512	200	4	(	(	PUNCT
eurjchem-1512	200	5	+44	+44	NOUN
eurjchem-1512	200	6	)	)	PUNCT
eurjchem-1512	200	7	1223	1223	NUM
eurjchem-1512	200	8	336	336	NUM
eurjchem-1512	200	9	033	033	NUM
eurjchem-1512	200	10	;	;	PUNCT
eurjchem-1512	200	11	e‐mail	e‐mail	SYM
eurjchem-1512	200	12	:	:	PUNCT
eurjchem-1512	200	13	data_request@ccdc.cam.ac.uk	data_request@ccdc.cam.ac.uk	NOUN
eurjchem-1512	200	14	)	)	PUNCT
eurjchem-1512	200	15	.	.	PUNCT
eurjchem-1512	201	1	references	reference	NOUN
eurjchem-1512	201	2	[	[	X
eurjchem-1512	201	3	1	1	NUM
eurjchem-1512	201	4	]	]	PUNCT
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eurjchem-1512	202	2	,	,	PUNCT
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eurjchem-1512	202	4	;	;	PUNCT
eurjchem-1512	202	5	palmer	palmer	PROPN
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eurjchem-1512	204	2	,	,	PUNCT
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eurjchem-1512	204	25	;	;	PUNCT
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eurjchem-1512	204	50	;	;	PUNCT
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eurjchem-1512	204	53	g.	g.	PROPN
eurjchem-1512	204	54	;	;	PUNCT
eurjchem-1512	204	55	maffrand	maffrand	PROPN
eurjchem-1512	204	56	,	,	PUNCT
eurjchem-1512	204	57	j.	j.	PROPN
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eurjchem-1512	204	60	le	le	X
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eurjchem-1512	204	65	casellas	casellas	PROPN
eurjchem-1512	204	66	,	,	PUNCT
eurjchem-1512	204	67	p.	p.	PROPN
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eurjchem-1512	206	2	,	,	PUNCT
eurjchem-1512	206	3	272	272	NUM
eurjchem-1512	206	4	,	,	PUNCT
eurjchem-1512	206	5	27107‐27115	27107‐27115	PROPN
eurjchem-1512	206	6	.	.	PUNCT
eurjchem-1512	207	1	[	[	X
eurjchem-1512	207	2	3	3	NUM
eurjchem-1512	207	3	]	]	PUNCT
eurjchem-1512	207	4	.	.	PUNCT
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eurjchem-1512	207	6	,	,	PUNCT
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eurjchem-1512	207	8	;	;	PUNCT
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eurjchem-1512	207	13	;	;	PUNCT
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eurjchem-1512	207	21	h.	h.	PROPN
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eurjchem-1512	207	23	;	;	PUNCT
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eurjchem-1512	207	25	,	,	PUNCT
eurjchem-1512	207	26	j.	j.	PROPN
eurjchem-1512	207	27	;	;	PUNCT
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eurjchem-1512	207	29	,	,	PUNCT
eurjchem-1512	207	30	e.	e.	PROPN
eurjchem-1512	207	31	;	;	PUNCT
eurjchem-1512	207	32	glossmann	glossmann	PROPN
eurjchem-1512	207	33	,	,	PUNCT
eurjchem-1512	207	34	h.	h.	PROPN
eurjchem-1512	207	35	proc	proc	PROPN
eurjchem-1512	207	36	.	.	PUNCT
eurjchem-1512	208	1	natl	natl	PROPN
eurjchem-1512	208	2	.	.	PUNCT
eurjchem-1512	209	1	acad	acad	PROPN
eurjchem-1512	209	2	.	.	PUNCT
eurjchem-1512	210	1	sci	sci	PROPN
eurjchem-1512	210	2	.	.	PROPN
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eurjchem-1512	210	5	,	,	PUNCT
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eurjchem-1512	210	7	,	,	PUNCT
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eurjchem-1512	210	9	.	.	PUNCT
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eurjchem-1512	211	2	4	4	NUM
eurjchem-1512	211	3	]	]	PUNCT
eurjchem-1512	211	4	.	.	PUNCT
eurjchem-1512	212	1	mei	mei	PROPN
eurjchem-1512	212	2	,	,	PUNCT
eurjchem-1512	212	3	j.	j.	PROPN
eurjchem-1512	212	4	f.	f.	PROPN
eurjchem-1512	212	5	;	;	PUNCT
eurjchem-1512	212	6	pasternak	pasternak	PROPN
eurjchem-1512	212	7	,	,	PUNCT
eurjchem-1512	212	8	g.	g.	PROPN
eurjchem-1512	212	9	w.	w.	PROPN
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eurjchem-1512	212	11	.	.	PUNCT
eurjchem-1512	213	1	pharmacol	pharmacol	PROPN
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eurjchem-1512	213	3	,	,	PUNCT
eurjchem-1512	213	4	62	62	NUM
eurjchem-1512	213	5	,	,	PUNCT
eurjchem-1512	213	6	349‐355	349‐355	NUM
eurjchem-1512	213	7	.	.	PUNCT
eurjchem-1512	214	1	[	[	X
eurjchem-1512	214	2	5	5	NUM
eurjchem-1512	214	3	]	]	PUNCT
eurjchem-1512	214	4	.	.	PUNCT
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eurjchem-1512	215	2	,	,	PUNCT
eurjchem-1512	215	3	y.	y.	PROPN
eurjchem-1512	215	4	x.	x.	PROPN
eurjchem-1512	215	5	;	;	PUNCT
eurjchem-1512	215	6	mei	mei	PROPN
eurjchem-1512	215	7	,	,	PUNCT
eurjchem-1512	215	8	j.	j.	PROPN
eurjchem-1512	215	9	;	;	PUNCT
eurjchem-1512	215	10	xu	xu	PROPN
eurjchem-1512	215	11	,	,	PUNCT
eurjchem-1512	215	12	j.	j.	PROPN
eurjchem-1512	215	13	;	;	PUNCT
eurjchem-1512	215	14	wan	wan	PROPN
eurjchem-1512	215	15	,	,	PUNCT
eurjchem-1512	215	16	b.	b.	PROPN
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eurjchem-1512	215	18	;	;	PUNCT
eurjchem-1512	215	19	zuckerman	zuckerman	PROPN
eurjchem-1512	215	20	,	,	PUNCT
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eurjchem-1512	215	22	;	;	PUNCT
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eurjchem-1512	215	24	,	,	PUNCT
eurjchem-1512	215	25	g.	g.	PROPN
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eurjchem-1512	216	2	,	,	PUNCT
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eurjchem-1512	216	4	,	,	PUNCT
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eurjchem-1512	216	6	.	.	PUNCT
eurjchem-1512	217	1	[	[	X
eurjchem-1512	217	2	6	6	NUM
eurjchem-1512	217	3	]	]	PUNCT
eurjchem-1512	217	4	.	.	PUNCT
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eurjchem-1512	218	2	,	,	PUNCT
eurjchem-1512	218	3	p.	p.	PROPN
eurjchem-1512	218	4	;	;	PUNCT
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eurjchem-1512	218	9	;	;	PUNCT
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eurjchem-1512	218	11	,	,	PUNCT
eurjchem-1512	218	12	v.	v.	PROPN
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eurjchem-1512	218	14	.	.	PUNCT
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eurjchem-1512	219	2	.	.	PUNCT
eurjchem-1512	220	1	res	re	NOUN
eurjchem-1512	220	2	.	.	PUNCT
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eurjchem-1512	221	3	,	,	PUNCT
eurjchem-1512	221	4	241	241	NUM
eurjchem-1512	221	5	,	,	PUNCT
eurjchem-1512	221	6	535‐540	535‐540	NUM
eurjchem-1512	221	7	.	.	PUNCT
eurjchem-1512	222	1	[	[	X
eurjchem-1512	222	2	7	7	NUM
eurjchem-1512	222	3	]	]	PUNCT
eurjchem-1512	222	4	.	.	PUNCT
eurjchem-1512	223	1	seth	seth	PROPN
eurjchem-1512	223	2	,	,	PUNCT
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eurjchem-1512	223	4	;	;	PUNCT
eurjchem-1512	223	5	fei	fei	PROPN
eurjchem-1512	223	6	,	,	PUNCT
eurjchem-1512	223	7	y.	y.	PROPN
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eurjchem-1512	223	9	;	;	PUNCT
eurjchem-1512	223	10	li	li	PROPN
eurjchem-1512	223	11	,	,	PUNCT
eurjchem-1512	223	12	h.	h.	PROPN
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eurjchem-1512	223	14	;	;	PUNCT
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eurjchem-1512	223	18	;	;	PUNCT
eurjchem-1512	223	19	leibach	leibach	PROPN
eurjchem-1512	223	20	,	,	PUNCT
eurjchem-1512	223	21	f.	f.	PROPN
eurjchem-1512	223	22	h.	h.	PROPN
eurjchem-1512	223	23	;	;	PUNCT
eurjchem-1512	223	24	ganapathy	ganapathy	PROPN
eurjchem-1512	223	25	,	,	PUNCT
eurjchem-1512	223	26	v.	v.	PROPN
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eurjchem-1512	223	29	.	.	PUNCT
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eurjchem-1512	224	2	,	,	PUNCT
eurjchem-1512	224	3	70	70	NUM
eurjchem-1512	224	4	,	,	PUNCT
eurjchem-1512	224	5	922‐931	922‐931	NUM
eurjchem-1512	224	6	.	.	PUNCT
eurjchem-1512	225	1	[	[	X
eurjchem-1512	225	2	8	8	NUM
eurjchem-1512	225	3	]	]	PUNCT
eurjchem-1512	225	4	.	.	PUNCT
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eurjchem-1512	226	4	;	;	PUNCT
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eurjchem-1512	226	6	,	,	PUNCT
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eurjchem-1512	226	8	y.	y.	PROPN
eurjchem-1512	226	9	;	;	PUNCT
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eurjchem-1512	226	11	,	,	PUNCT
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eurjchem-1512	226	17	.	.	PUNCT
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eurjchem-1512	227	2	,	,	PUNCT
eurjchem-1512	227	3	28	28	NUM
eurjchem-1512	227	4	,	,	PUNCT
eurjchem-1512	227	5	1‐10	1‐10	NUM
eurjchem-1512	227	6	.	.	PUNCT
eurjchem-1512	228	1	[	[	X
eurjchem-1512	228	2	9	9	NUM
eurjchem-1512	228	3	]	]	PUNCT
eurjchem-1512	228	4	.	.	PUNCT
eurjchem-1512	229	1	hayashi	hayashi	PROPN
eurjchem-1512	229	2	,	,	PUNCT
eurjchem-1512	229	3	t.	t.	PROPN
eurjchem-1512	229	4	;	;	PUNCT
eurjchem-1512	229	5	su	su	PROPN
eurjchem-1512	229	6	,	,	PUNCT
eurjchem-1512	229	7	t.	t.	PROPN
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eurjchem-1512	229	9	cns	cns	PROPN
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eurjchem-1512	229	12	,	,	PUNCT
eurjchem-1512	229	13	18	18	NUM
eurjchem-1512	229	14	,	,	PUNCT
eurjchem-1512	229	15	269‐284	269‐284	NUM
eurjchem-1512	229	16	.	.	PUNCT
eurjchem-1512	230	1	[	[	X
eurjchem-1512	230	2	10	10	NUM
eurjchem-1512	230	3	]	]	PUNCT
eurjchem-1512	230	4	.	.	PUNCT
eurjchem-1512	231	1	sorbera	sorbera	PROPN
eurjchem-1512	231	2	,	,	PUNCT
eurjchem-1512	231	3	l.	l.	PROPN
eurjchem-1512	231	4	a.	a.	PROPN
eurjchem-1512	231	5	;	;	PUNCT
eurjchem-1512	231	6	silvestre	silvestre	PROPN
eurjchem-1512	231	7	,	,	PUNCT
eurjchem-1512	231	8	j.	j.	PROPN
eurjchem-1512	231	9	;	;	PUNCT
eurjchem-1512	231	10	castaner	castaner	PROPN
eurjchem-1512	231	11	,	,	PUNCT
eurjchem-1512	231	12	j.	j.	PROPN
eurjchem-1512	231	13	drugs	drugs	PROPN
eurjchem-1512	231	14	fut	fut	PROPN
eurjchem-1512	231	15	.	.	PUNCT
eurjchem-1512	231	16	1999	1999	NUM
eurjchem-1512	231	17	,	,	PUNCT
eurjchem-1512	231	18	24	24	NUM
eurjchem-1512	231	19	,	,	PUNCT
eurjchem-1512	231	20	133‐140	133‐140	NUM
eurjchem-1512	231	21	.	.	PUNCT
eurjchem-1512	232	1	[	[	X
eurjchem-1512	232	2	11	11	NUM
eurjchem-1512	232	3	]	]	PUNCT
eurjchem-1512	232	4	.	.	PUNCT
eurjchem-1512	233	1	foster	foster	PROPN
eurjchem-1512	233	2	,	,	PUNCT
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eurjchem-1512	233	4	;	;	PUNCT
eurjchem-1512	233	5	wu	wu	PROPN
eurjchem-1512	233	6	,	,	PUNCT
eurjchem-1512	233	7	h.	h.	PROPN
eurjchem-1512	233	8	;	;	PUNCT
eurjchem-1512	233	9	chen	chen	PROPN
eurjchem-1512	233	10	,	,	PUNCT
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eurjchem-1512	233	12	;	;	PUNCT
eurjchem-1512	233	13	williams	williams	PROPN
eurjchem-1512	233	14	,	,	PUNCT
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eurjchem-1512	233	21	;	;	PUNCT
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eurjchem-1512	233	30	.	.	PUNCT
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eurjchem-1512	235	4	,	,	PUNCT
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eurjchem-1512	235	6	,	,	PUNCT
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eurjchem-1512	235	8	.	.	PUNCT
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eurjchem-1512	236	3	]	]	PUNCT
eurjchem-1512	236	4	.	.	PUNCT
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eurjchem-1512	237	7	,	,	PUNCT
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eurjchem-1512	239	2	,	,	PUNCT
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eurjchem-1512	241	5	;	;	PUNCT
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eurjchem-1512	241	27	;	;	PUNCT
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eurjchem-1512	242	3	.	.	PUNCT
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eurjchem-1512	243	2	,	,	PUNCT
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eurjchem-1512	243	4	,	,	PUNCT
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eurjchem-1512	244	1	[	[	X
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eurjchem-1512	244	4	.	.	PUNCT
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eurjchem-1512	245	5	;	;	PUNCT
eurjchem-1512	245	6	bowen	bowen	PROPN
eurjchem-1512	245	7	,	,	PUNCT
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eurjchem-1512	246	4	.	.	PUNCT
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eurjchem-1512	247	5	;	;	PUNCT
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eurjchem-1512	247	14	;	;	PUNCT
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eurjchem-1512	247	40	;	;	PUNCT
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eurjchem-1512	248	4	.	.	PUNCT
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eurjchem-1512	252	2	,	,	PUNCT
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eurjchem-1512	253	4	.	.	PUNCT
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eurjchem-1512	255	2	,	,	PUNCT
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eurjchem-1512	255	4	,	,	PUNCT
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eurjchem-1512	255	6	.	.	PUNCT
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eurjchem-1512	264	11	d.	d.	PROPN
eurjchem-1512	264	12	;	;	PUNCT
eurjchem-1512	264	13	wünsch	wünsch	PROPN
eurjchem-1512	264	14	,	,	PUNCT
eurjchem-1512	264	15	b.	b.	PROPN
eurjchem-1512	264	16	chem	chem	PROPN
eurjchem-1512	264	17	biol	biol	PROPN
eurjchem-1512	264	18	drug	drug	PROPN
eurjchem-1512	264	19	des	des	PROPN
eurjchem-1512	264	20	.	.	PROPN
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eurjchem-1512	264	22	,	,	PUNCT
eurjchem-1512	264	23	78(5	78(5	NOUN
eurjchem-1512	264	24	)	)	PUNCT
eurjchem-1512	264	25	,	,	PUNCT
eurjchem-1512	264	26	869‐875	869‐875	NUM
eurjchem-1512	264	27	.	.	PUNCT
eurjchem-1512	265	1	[	[	X
eurjchem-1512	265	2	21	21	NUM
eurjchem-1512	265	3	]	]	PUNCT
eurjchem-1512	265	4	.	.	PUNCT
eurjchem-1512	265	5	sheldrick	sheldrick	NOUN
eurjchem-1512	265	6	,	,	PUNCT
eurjchem-1512	265	7	g.	g.	PROPN
eurjchem-1512	265	8	m.	m.	PROPN
eurjchem-1512	265	9	acta	acta	PROPN
eurjchem-1512	265	10	cryst	cryst	PROPN
eurjchem-1512	265	11	.	.	PUNCT
eurjchem-1512	266	1	a	a	DET
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eurjchem-1512	266	3	,	,	PUNCT
eurjchem-1512	266	4	64	64	NUM
eurjchem-1512	266	5	,	,	PUNCT
eurjchem-1512	266	6	112‐122	112‐122	NUM
eurjchem-1512	266	7	.	.	PUNCT
eurjchem-1512	267	1	[	[	X
eurjchem-1512	267	2	22	22	NUM
eurjchem-1512	267	3	]	]	PUNCT
eurjchem-1512	267	4	.	.	PUNCT
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eurjchem-1512	268	5	wingx‐a	wingx‐a	PROPN
eurjchem-1512	268	6	windows	windows	PROPN
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eurjchem-1512	268	12	,	,	PUNCT
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eurjchem-1512	268	16	,	,	PUNCT
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eurjchem-1512	268	18	.	.	PUNCT
eurjchem-1512	269	1	[	[	X
eurjchem-1512	269	2	23	23	NUM
eurjchem-1512	269	3	]	]	PUNCT
eurjchem-1512	269	4	.	.	PUNCT
eurjchem-1512	270	1	farrugia	farrugia	PROPN
eurjchem-1512	270	2	,	,	PUNCT
eurjchem-1512	270	3	l.	l.	PROPN
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eurjchem-1512	270	5	j.	j.	PROPN
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eurjchem-1512	270	8	.	.	PUNCT
eurjchem-1512	271	1	1999	1999	NUM
eurjchem-1512	271	2	,	,	PUNCT
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eurjchem-1512	271	4	,	,	PUNCT
eurjchem-1512	271	5	837‐838	837‐838	NOUN
eurjchem-1512	271	6	.	.	PUNCT
eurjchem-1512	272	1	[	[	X
eurjchem-1512	272	2	24	24	NUM
eurjchem-1512	272	3	]	]	PUNCT
eurjchem-1512	272	4	.	.	PUNCT
eurjchem-1512	273	1	mercury	mercury	NOUN
eurjchem-1512	273	2	,	,	PUNCT
eurjchem-1512	273	3	version	version	NOUN
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eurjchem-1512	273	5	.	.	NOUN
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eurjchem-1512	273	7	;	;	PUNCT
eurjchem-1512	273	8	ccdc	ccdc	PROPN
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eurjchem-1512	273	13	ccdc	ccdc	PROPN
eurjchem-1512	273	14	.	.	PUNCT
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eurjchem-1512	274	2	.	.	PUNCT
eurjchem-1512	275	1	ac	ac	PROPN
eurjchem-1512	275	2	.	.	PUNCT
eurjchem-1512	276	1	uk	uk	PROPN
eurjchem-1512	276	2	/	/	SYM
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eurjchem-1512	276	4	/	/	SYM
eurjchem-1512	276	5	mercury	mercury	NOUN
eurjchem-1512	276	6	.	.	PUNCT
eurjchem-1512	277	1	[	[	X
eurjchem-1512	277	2	25	25	NUM
eurjchem-1512	277	3	]	]	PUNCT
eurjchem-1512	277	4	.	.	PUNCT
eurjchem-1512	278	1	spek	spek	PROPN
eurjchem-1512	278	2	,	,	PUNCT
eurjchem-1512	278	3	a.	a.	PROPN
eurjchem-1512	278	4	l.	l.	PROPN
eurjchem-1512	278	5	platon‐a	platon‐a	PROPN
eurjchem-1512	278	6	multipurpose	multipurpose	PROPN
eurjchem-1512	278	7	crystallographic	crystallographic	ADJ
eurjchem-1512	278	8	tool	tool	NOUN
eurjchem-1512	278	9	,	,	PUNCT
eurjchem-1512	278	10	utrecht	utrecht	PROPN
eurjchem-1512	278	11	,	,	PUNCT
eurjchem-1512	278	12	utrecht	utrecht	PROPN
eurjchem-1512	278	13	university	university	PROPN
eurjchem-1512	278	14	,	,	PUNCT
eurjchem-1512	278	15	the	the	DET
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eurjchem-1512	278	17	,	,	PUNCT
eurjchem-1512	278	18	2005	2005	NUM
eurjchem-1512	278	19	.	.	PUNCT
eurjchem-1512	279	1	[	[	X
eurjchem-1512	279	2	26	26	NUM
eurjchem-1512	279	3	]	]	PUNCT
eurjchem-1512	279	4	.	.	PUNCT
eurjchem-1512	279	5	frisch	frisch	PROPN
eurjchem-1512	279	6	,	,	PUNCT
eurjchem-1512	279	7	m.	m.	NOUN
eurjchem-1512	279	8	j.	j.	PROPN
eurjchem-1512	279	9	;	;	PUNCT
eurjchem-1512	279	10	trucks	truck	NOUN
eurjchem-1512	279	11	,	,	PUNCT
eurjchem-1512	279	12	g.	g.	PROPN
eurjchem-1512	279	13	w.	w.	PROPN
eurjchem-1512	279	14	;	;	PUNCT
eurjchem-1512	279	15	schlegel	schlegel	PROPN
eurjchem-1512	279	16	,	,	PUNCT
eurjchem-1512	279	17	h.	h.	PROPN
eurjchem-1512	279	18	b.	b.	PROPN
eurjchem-1512	279	19	;	;	PUNCT
eurjchem-1512	279	20	scuseria	scuseria	PROPN
eurjchem-1512	279	21	,	,	PUNCT
eurjchem-1512	279	22	g.	g.	PROPN
eurjchem-1512	279	23	e.	e.	PROPN
eurjchem-1512	279	24	;	;	PUNCT
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eurjchem-1512	279	26	,	,	PUNCT
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eurjchem-1512	279	28	a.	a.	PROPN
eurjchem-1512	279	29	;	;	PUNCT
eurjchem-1512	279	30	cheeseman	cheeseman	PROPN
eurjchem-1512	279	31	,	,	PUNCT
eurjchem-1512	279	32	j.	j.	PROPN
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eurjchem-1512	279	34	;	;	PUNCT
eurjchem-1512	279	35	jr	jr	PROPN
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eurjchem-1512	279	38	,	,	PUNCT
eurjchem-1512	279	39	j.	j.	PROPN
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eurjchem-1512	279	41	;	;	PUNCT
eurjchem-1512	279	42	vreven	vreven	VERB
eurjchem-1512	279	43	,	,	PUNCT
eurjchem-1512	279	44	j.	j.	PROPN
eurjchem-1512	279	45	t.	t.	PROPN
eurjchem-1512	279	46	;	;	PUNCT
eurjchem-1512	279	47	kudin	kudin	PROPN
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eurjchem-1512	279	49	k.	k.	PROPN
eurjchem-1512	279	50	n.	n.	PROPN
eurjchem-1512	279	51	;	;	PUNCT
eurjchem-1512	279	52	burant	burant	PROPN
eurjchem-1512	279	53	,	,	PUNCT
eurjchem-1512	279	54	j.	j.	PROPN
eurjchem-1512	279	55	c.	c.	PROPN
eurjchem-1512	279	56	;	;	PUNCT
eurjchem-1512	279	57	millam	millam	PROPN
eurjchem-1512	279	58	,	,	PUNCT
eurjchem-1512	279	59	j.	j.	PROPN
eurjchem-1512	279	60	m.	m.	PROPN
eurjchem-1512	279	61	;	;	PUNCT
eurjchem-1512	279	62	iyengar	iyengar	PROPN
eurjchem-1512	279	63	,	,	PUNCT
eurjchem-1512	279	64	s.	s.	PROPN
eurjchem-1512	279	65	s.	s.	PROPN
eurjchem-1512	279	66	;	;	PUNCT
eurjchem-1512	279	67	tomasi	tomasi	PROPN
eurjchem-1512	279	68	,	,	PUNCT
eurjchem-1512	279	69	j.	j.	PROPN
eurjchem-1512	279	70	;	;	PUNCT
eurjchem-1512	279	71	barone	barone	PROPN
eurjchem-1512	279	72	,	,	PUNCT
eurjchem-1512	279	73	v.	v.	PROPN
eurjchem-1512	279	74	;	;	PUNCT
eurjchem-1512	279	75	mennucci	mennucci	PROPN
eurjchem-1512	279	76	,	,	PUNCT
eurjchem-1512	279	77	b.	b.	PROPN
eurjchem-1512	279	78	;	;	PUNCT
eurjchem-1512	279	79	cossi	cossi	PROPN
eurjchem-1512	279	80	,	,	PUNCT
eurjchem-1512	279	81	m.	m.	NOUN
eurjchem-1512	279	82	;	;	PUNCT
eurjchem-1512	279	83	scalmani	scalmani	PROPN
eurjchem-1512	279	84	,	,	PUNCT
eurjchem-1512	279	85	g.	g.	PROPN
eurjchem-1512	279	86	;	;	PUNCT
eurjchem-1512	279	87	rega	rega	PROPN
eurjchem-1512	279	88	,	,	PUNCT
eurjchem-1512	279	89	n.	n.	NOUN
eurjchem-1512	279	90	;	;	PUNCT
eurjchem-1512	279	91	petersson	petersson	PROPN
eurjchem-1512	279	92	,	,	PUNCT
eurjchem-1512	279	93	g.	g.	PROPN
eurjchem-1512	279	94	a.	a.	PROPN
eurjchem-1512	279	95	;	;	PUNCT
eurjchem-1512	279	96	nakatsuji	nakatsuji	PROPN
eurjchem-1512	279	97	,	,	PUNCT
eurjchem-1512	279	98	h.	h.	PROPN
eurjchem-1512	279	99	;	;	PUNCT
eurjchem-1512	279	100	hada	hada	PROPN
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eurjchem-1512	279	102	m.	m.	NOUN
eurjchem-1512	279	103	;	;	PUNCT
eurjchem-1512	279	104	ehara	ehara	PROPN
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eurjchem-1512	279	106	m.	m.	NOUN
eurjchem-1512	279	107	;	;	PUNCT
eurjchem-1512	279	108	toyota	toyota	PROPN
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eurjchem-1512	279	110	k.	k.	PROPN
eurjchem-1512	279	111	;	;	PUNCT
eurjchem-1512	279	112	fukuda	fukuda	PROPN
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eurjchem-1512	279	114	r.	r.	PROPN
eurjchem-1512	279	115	;	;	PUNCT
eurjchem-1512	279	116	hasegawa	hasegawa	PROPN
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eurjchem-1512	279	118	j.	j.	PROPN
eurjchem-1512	279	119	;	;	PUNCT
eurjchem-1512	279	120	ishida	ishida	PROPN
eurjchem-1512	279	121	,	,	PUNCT
eurjchem-1512	279	122	m.	m.	NOUN
eurjchem-1512	279	123	;	;	PUNCT
eurjchem-1512	279	124	nakajima	nakajima	PROPN
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eurjchem-1512	279	126	;	;	PUNCT
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eurjchem-1512	279	129	y.	y.	PROPN
eurjchem-1512	279	130	;	;	PUNCT
eurjchem-1512	279	131	kitao	kitao	PROPN
eurjchem-1512	279	132	,	,	PUNCT
eurjchem-1512	279	133	o.	o.	PROPN
eurjchem-1512	279	134	;	;	PUNCT
eurjchem-1512	279	135	nakai	nakai	PROPN
eurjchem-1512	279	136	,	,	PUNCT
eurjchem-1512	279	137	h.	h.	PROPN
eurjchem-1512	279	138	;	;	PUNCT
eurjchem-1512	279	139	klene	klene	PROPN
eurjchem-1512	279	140	,	,	PUNCT
eurjchem-1512	279	141	m.	m.	NOUN
eurjchem-1512	279	142	;	;	PUNCT
eurjchem-1512	279	143	li	li	PROPN
eurjchem-1512	279	144	,	,	PUNCT
eurjchem-1512	279	145	x.	x.	PROPN
eurjchem-1512	279	146	;	;	PUNCT
eurjchem-1512	279	147	knox	knox	PROPN
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eurjchem-1512	279	149	j.	j.	PROPN
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eurjchem-1512	279	151	;	;	PUNCT
eurjchem-1512	279	152	hratchian	hratchian	PROPN
eurjchem-1512	279	153	,	,	PUNCT
eurjchem-1512	279	154	h.	h.	PROPN
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eurjchem-1512	279	156	;	;	PUNCT
eurjchem-1512	279	157	cross	cross	PROPN
eurjchem-1512	279	158	,	,	PUNCT
eurjchem-1512	279	159	j.	j.	PROPN
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eurjchem-1512	279	161	;	;	PUNCT
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eurjchem-1512	279	164	v.	v.	PROPN
eurjchem-1512	279	165	;	;	PUNCT
eurjchem-1512	279	166	adamo	adamo	PROPN
eurjchem-1512	279	167	,	,	PUNCT
eurjchem-1512	279	168	c.	c.	PROPN
eurjchem-1512	279	169	;	;	PUNCT
eurjchem-1512	279	170	jaramillo	jaramillo	PROPN
eurjchem-1512	279	171	,	,	PUNCT
eurjchem-1512	279	172	j.	j.	PROPN
eurjchem-1512	279	173	;	;	PUNCT
eurjchem-1512	279	174	gomperts	gomperts	PROPN
eurjchem-1512	279	175	,	,	PUNCT
eurjchem-1512	279	176	r.	r.	PROPN
eurjchem-1512	279	177	;	;	PUNCT
eurjchem-1512	279	178	stratmann	stratmann	PROPN
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eurjchem-1512	279	180	r.	r.	PROPN
eurjchem-1512	279	181	e.	e.	PROPN
eurjchem-1512	279	182	;	;	PUNCT
eurjchem-1512	279	183	yazyev	yazyev	PROPN
eurjchem-1512	279	184	,	,	PUNCT
eurjchem-1512	279	185	o.	o.	PROPN
eurjchem-1512	279	186	;	;	PUNCT
eurjchem-1512	279	187	austin	austin	PROPN
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eurjchem-1512	279	189	a.	a.	PROPN
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eurjchem-1512	279	191	;	;	PUNCT
eurjchem-1512	279	192	cammi	cammi	PROPN
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eurjchem-1512	279	194	r.	r.	PROPN
eurjchem-1512	279	195	;	;	PUNCT
eurjchem-1512	279	196	pomelli	pomelli	PROPN
eurjchem-1512	279	197	,	,	PUNCT
eurjchem-1512	279	198	c.	c.	PROPN
eurjchem-1512	279	199	;	;	PUNCT
eurjchem-1512	279	200	ochterski	ochterski	PROPN
eurjchem-1512	279	201	j.	j.	PROPN
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eurjchem-1512	279	203	;	;	PUNCT
eurjchem-1512	279	204	ayala	ayala	PROPN
eurjchem-1512	279	205	p.	p.	PROPN
eurjchem-1512	279	206	y.	y.	PROPN
eurjchem-1512	279	207	;	;	PUNCT
eurjchem-1512	279	208	morokuma	morokuma	PROPN
eurjchem-1512	279	209	,	,	PUNCT
eurjchem-1512	279	210	k.	k.	PROPN
eurjchem-1512	279	211	;	;	PUNCT
eurjchem-1512	279	212	voth	voth	PROPN
eurjchem-1512	279	213	,	,	PUNCT
eurjchem-1512	279	214	g.	g.	PROPN
eurjchem-1512	279	215	a.	a.	PROPN
eurjchem-1512	279	216	;	;	PUNCT
eurjchem-1512	279	217	salvador	salvador	PROPN
eurjchem-1512	279	218	,	,	PUNCT
eurjchem-1512	279	219	p.	p.	PROPN
eurjchem-1512	279	220	;	;	PUNCT
eurjchem-1512	279	221	dannenberg	dannenberg	PROPN
eurjchem-1512	279	222	,	,	PUNCT
eurjchem-1512	279	223	j.	j.	PROPN
eurjchem-1512	279	224	j.	j.	PROPN
eurjchem-1512	279	225	;	;	PUNCT
eurjchem-1512	279	226	zakrzewski	zakrzewski	PROPN
eurjchem-1512	279	227	,	,	PUNCT
eurjchem-1512	279	228	v.	v.	PROPN
eurjchem-1512	279	229	g.	g.	PROPN
eurjchem-1512	279	230	;	;	PUNCT
eurjchem-1512	279	231	dapprich	dapprich	PROPN
eurjchem-1512	279	232	,	,	PUNCT
eurjchem-1512	279	233	s.	s.	PROPN
eurjchem-1512	279	234	;	;	PUNCT
eurjchem-1512	279	235	daniels	daniels	PROPN
eurjchem-1512	279	236	,	,	PUNCT
eurjchem-1512	279	237	a.	a.	PROPN
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eurjchem-1512	279	239	;	;	PUNCT
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eurjchem-1512	279	241	,	,	PUNCT
eurjchem-1512	279	242	m.	m.	NOUN
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eurjchem-1512	279	244	;	;	PUNCT
eurjchem-1512	279	245	farkas	farkas	PROPN
eurjchem-1512	279	246	,	,	PUNCT
eurjchem-1512	279	247	o.	o.	PROPN
eurjchem-1512	279	248	;	;	PUNCT
eurjchem-1512	279	249	malick	malick	PROPN
eurjchem-1512	279	250	,	,	PUNCT
eurjchem-1512	279	251	d.	d.	PROPN
eurjchem-1512	279	252	k.	k.	PROPN
eurjchem-1512	279	253	;	;	PUNCT
eurjchem-1512	279	254	rabuck	rabuck	VERB
eurjchem-1512	279	255	,	,	PUNCT
eurjchem-1512	279	256	a.	a.	PROPN
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eurjchem-1512	279	258	;	;	PUNCT
eurjchem-1512	279	259	raghavachari	raghavachari	PROPN
eurjchem-1512	279	260	,	,	PUNCT
eurjchem-1512	279	261	k.	k.	PROPN
eurjchem-1512	279	262	;	;	PUNCT
eurjchem-1512	279	263	foresman	foresman	PROPN
eurjchem-1512	279	264	,	,	PUNCT
eurjchem-1512	279	265	j.	j.	PROPN
eurjchem-1512	279	266	b.	b.	PROPN
eurjchem-1512	279	267	;	;	PUNCT
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eurjchem-1512	279	270	j.	j.	PROPN
eurjchem-1512	279	271	v.	v.	PROPN
eurjchem-1512	279	272	;	;	PUNCT
eurjchem-1512	279	273	cui	cui	PROPN
eurjchem-1512	279	274	,	,	PUNCT
eurjchem-1512	279	275	q.	q.	PROPN
eurjchem-1512	279	276	;	;	PUNCT
eurjchem-1512	279	277	baboul	baboul	ADJ
eurjchem-1512	279	278	,	,	PUNCT
eurjchem-1512	279	279	a.	a.	NOUN
eurjchem-1512	279	280	g.	g.	PROPN
eurjchem-1512	279	281	;	;	PUNCT
eurjchem-1512	279	282	clifford	clifford	PROPN
eurjchem-1512	279	283	,	,	PUNCT
eurjchem-1512	279	284	s.	s.	PROPN
eurjchem-1512	279	285	;	;	PUNCT
eurjchem-1512	279	286	cioslowski	cioslowski	PROPN
eurjchem-1512	279	287	,	,	PUNCT
eurjchem-1512	279	288	j.	j.	PROPN
eurjchem-1512	279	289	;	;	PUNCT
eurjchem-1512	279	290	stefanov	stefanov	PROPN
eurjchem-1512	279	291	,	,	PUNCT
eurjchem-1512	279	292	b.	b.	PROPN
eurjchem-1512	279	293	b.	b.	PROPN
eurjchem-1512	279	294	;	;	PUNCT
eurjchem-1512	279	295	lui	lui	X
eurjchem-1512	279	296	,	,	PUNCT
eurjchem-1512	279	297	g.	g.	PROPN
eurjchem-1512	279	298	;	;	PUNCT
eurjchem-1512	279	299	liashenko	liashenko	PROPN
eurjchem-1512	279	300	,	,	PUNCT
eurjchem-1512	279	301	a.	a.	NOUN
eurjchem-1512	279	302	;	;	PUNCT
eurjchem-1512	279	303	piskorz	piskorz	PROPN
eurjchem-1512	279	304	,	,	PUNCT
eurjchem-1512	279	305	p.	p.	NOUN
eurjchem-1512	279	306	;	;	PUNCT
eurjchem-1512	279	307	komaromi	komaromi	NOUN
eurjchem-1512	279	308	,	,	PUNCT
eurjchem-1512	279	309	i.	i.	NOUN
eurjchem-1512	279	310	;	;	PUNCT
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eurjchem-1512	279	312	,	,	PUNCT
eurjchem-1512	279	313	r.	r.	PROPN
eurjchem-1512	279	314	l.	l.	PROPN
eurjchem-1512	279	315	;	;	PUNCT
eurjchem-1512	279	316	fox	fox	PROPN
eurjchem-1512	279	317	,	,	PUNCT
eurjchem-1512	279	318	d.	d.	PROPN
eurjchem-1512	279	319	j.	j.	PROPN
eurjchem-1512	279	320	;	;	PUNCT
eurjchem-1512	279	321	keith	keith	PROPN
eurjchem-1512	279	322	,	,	PUNCT
eurjchem-1512	279	323	t.	t.	PROPN
eurjchem-1512	279	324	;	;	PUNCT
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eurjchem-1512	279	326	,	,	PUNCT
eurjchem-1512	279	327	m.	m.	NOUN
eurjchem-1512	279	328	a.	a.	PROPN
eurjchem-1512	279	329	;	;	PUNCT
eurjchem-1512	279	330	peng	peng	PROPN
eurjchem-1512	279	331	,	,	PUNCT
eurjchem-1512	279	332	c.	c.	PROPN
eurjchem-1512	279	333	y.	y.	PROPN
eurjchem-1512	279	334	;	;	PUNCT
eurjchem-1512	279	335	nanayakkara	nanayakkara	PROPN
eurjchem-1512	279	336	,	,	PUNCT
eurjchem-1512	279	337	a.	a.	NOUN
eurjchem-1512	279	338	;	;	PUNCT
eurjchem-1512	279	339	challacombe	challacombe	ADJ
eurjchem-1512	279	340	,	,	PUNCT
eurjchem-1512	279	341	m.	m.	NOUN
eurjchem-1512	279	342	;	;	PUNCT
eurjchem-1512	279	343	gill	gill	PROPN
eurjchem-1512	279	344	,	,	PUNCT
eurjchem-1512	279	345	p.	p.	PROPN
eurjchem-1512	279	346	m.	m.	PROPN
eurjchem-1512	279	347	w.	w.	PROPN
eurjchem-1512	279	348	b.	b.	PROPN
eurjchem-1512	279	349	;	;	PUNCT
eurjchem-1512	279	350	johnson	johnson	PROPN
eurjchem-1512	279	351	,	,	PUNCT
eurjchem-1512	279	352	b.	b.	PROPN
eurjchem-1512	279	353	;	;	PUNCT
eurjchem-1512	279	354	chen	chen	PROPN
eurjchem-1512	279	355	,	,	PUNCT
eurjchem-1512	279	356	w.	w.	PROPN
eurjchem-1512	279	357	;	;	PUNCT
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eurjchem-1512	279	359	,	,	PUNCT
eurjchem-1512	279	360	m.	m.	PROPN
eurjchem-1512	279	361	w.	w.	PROPN
eurjchem-1512	279	362	;	;	PUNCT
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eurjchem-1512	279	364	,	,	PUNCT
eurjchem-1512	279	365	c.	c.	PROPN
eurjchem-1512	279	366	;	;	PUNCT
eurjchem-1512	279	367	pople	pople	PROPN
eurjchem-1512	279	368	,	,	PUNCT
eurjchem-1512	279	369	j.	j.	PROPN
eurjchem-1512	279	370	a.	a.	PROPN
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eurjchem-1512	279	373	,	,	PUNCT
eurjchem-1512	279	374	revision	revision	NOUN
eurjchem-1512	279	375	c.	c.	PROPN
eurjchem-1512	279	376	02	02	NUM
eurjchem-1512	279	377	,	,	PUNCT
eurjchem-1512	279	378	gaussian	gaussian	PROPN
eurjchem-1512	279	379	inc	inc	PROPN
eurjchem-1512	279	380	,	,	PUNCT
eurjchem-1512	279	381	wallingford	wallingford	PROPN
eurjchem-1512	279	382	ct	ct	PROPN
eurjchem-1512	279	383	.	.	PROPN
eurjchem-1512	279	384	,	,	PUNCT
eurjchem-1512	279	385	2004	2004	NUM
eurjchem-1512	279	386	.	.	PUNCT
eurjchem-1512	280	1	[	[	X
eurjchem-1512	280	2	27	27	NUM
eurjchem-1512	280	3	]	]	PUNCT
eurjchem-1512	280	4	.	.	PUNCT
eurjchem-1512	281	1	frisch	frisch	PROPN
eurjchem-1512	281	2	,	,	PUNCT
eurjchem-1512	281	3	a.	a.	NOUN
eurjchem-1512	281	4	;	;	PUNCT
eurjchem-1512	281	5	dennington	dennington	PROPN
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eurjchem-1512	281	7	,	,	PUNCT
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eurjchem-1512	281	10	;	;	PUNCT
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eurjchem-1512	281	12	,	,	PUNCT
eurjchem-1512	281	13	t.	t.	PROPN
eurjchem-1512	281	14	a.	a.	NOUN
eurjchem-1512	281	15	;	;	PUNCT
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eurjchem-1512	281	17	,	,	PUNCT
eurjchem-1512	281	18	j.	j.	PROPN
eurjchem-1512	281	19	;	;	PUNCT
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eurjchem-1512	281	21	,	,	PUNCT
eurjchem-1512	281	22	a.	a.	PROPN
eurjchem-1512	281	23	b.	b.	PROPN
eurjchem-1512	281	24	;	;	PUNCT
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eurjchem-1512	281	26	,	,	PUNCT
eurjchem-1512	281	27	a.	a.	PROPN
eurjchem-1512	281	28	j.	j.	PROPN
eurjchem-1512	281	29	;	;	PUNCT
eurjchem-1512	281	30	hiscocks	hiscocks	PROPN
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eurjchem-1512	281	32	j.	j.	PROPN
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eurjchem-1512	281	35	,	,	PUNCT
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eurjchem-1512	281	39	0	0	X
eurjchem-1512	281	40	.	.	PUNCT
eurjchem-1512	282	1	gaussian	gaussian	PROPN
eurjchem-1512	282	2	inc	inc	PROPN
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eurjchem-1512	282	4	,	,	PUNCT
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eurjchem-1512	282	8	.	.	PUNCT
eurjchem-1512	283	1	[	[	X
eurjchem-1512	283	2	28	28	NUM
eurjchem-1512	283	3	]	]	PUNCT
eurjchem-1512	283	4	.	.	PUNCT
eurjchem-1512	284	1	hohenberg	hohenberg	PROPN
eurjchem-1512	284	2	,	,	PUNCT
eurjchem-1512	284	3	p.	p.	NOUN
eurjchem-1512	284	4	;	;	PUNCT
eurjchem-1512	284	5	kohn	kohn	PROPN
eurjchem-1512	284	6	,	,	PUNCT
eurjchem-1512	284	7	w.	w.	PROPN
eurjchem-1512	284	8	phys	phys	PROPN
eurjchem-1512	284	9	.	.	PUNCT
eurjchem-1512	285	1	rev	rev	PROPN
eurjchem-1512	285	2	.	.	PROPN
eurjchem-1512	286	1	b	b	PROPN
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eurjchem-1512	286	3	,	,	PUNCT
eurjchem-1512	286	4	136	136	NUM
eurjchem-1512	286	5	,	,	PUNCT
eurjchem-1512	286	6	846‐864	846‐864	NUM
eurjchem-1512	286	7	.	.	PUNCT
eurjchem-1512	287	1	[	[	X
eurjchem-1512	287	2	29	29	NUM
eurjchem-1512	287	3	]	]	PUNCT
eurjchem-1512	287	4	.	.	PUNCT
eurjchem-1512	288	1	kohn	kohn	PROPN
eurjchem-1512	288	2	,	,	PUNCT
eurjchem-1512	288	3	w.	w.	PROPN
eurjchem-1512	288	4	;	;	PUNCT
eurjchem-1512	288	5	sham	sham	PROPN
eurjchem-1512	288	6	,	,	PUNCT
eurjchem-1512	288	7	l.	l.	PROPN
eurjchem-1512	288	8	j.	j.	PROPN
eurjchem-1512	288	9	phys	phys	PROPN
eurjchem-1512	288	10	.	.	PUNCT
eurjchem-1512	289	1	rev	rev	PROPN
eurjchem-1512	289	2	.	.	PUNCT
eurjchem-1512	290	1	a	a	DET
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eurjchem-1512	290	3	,	,	PUNCT
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eurjchem-1512	290	5	,	,	PUNCT
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eurjchem-1512	290	7	.	.	PUNCT
eurjchem-1512	291	1	[	[	X
eurjchem-1512	291	2	30	30	NUM
eurjchem-1512	291	3	]	]	PUNCT
eurjchem-1512	291	4	.	.	PUNCT
eurjchem-1512	292	1	peng	peng	PROPN
eurjchem-1512	292	2	,	,	PUNCT
eurjchem-1512	292	3	c.	c.	PROPN
eurjchem-1512	292	4	;	;	PUNCT
eurjchem-1512	292	5	ayala	ayala	PROPN
eurjchem-1512	292	6	,	,	PUNCT
eurjchem-1512	292	7	p.	p.	PROPN
eurjchem-1512	292	8	y.	y.	PROPN
eurjchem-1512	292	9	;	;	PUNCT
eurjchem-1512	292	10	schlegel	schlegel	PROPN
eurjchem-1512	292	11	,	,	PUNCT
eurjchem-1512	292	12	h.	h.	PROPN
eurjchem-1512	292	13	b.	b.	PROPN
eurjchem-1512	292	14	;	;	PUNCT
eurjchem-1512	292	15	frisch	frisch	PROPN
eurjchem-1512	292	16	,	,	PUNCT
eurjchem-1512	292	17	m.	m.	NOUN
eurjchem-1512	292	18	j.	j.	PROPN
eurjchem-1512	292	19	j	j	PROPN
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eurjchem-1512	292	22	.	.	PUNCT
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eurjchem-1512	293	2	,	,	PUNCT
eurjchem-1512	293	3	17	17	NUM
eurjchem-1512	293	4	,	,	PUNCT
eurjchem-1512	293	5	43‐49	43‐49	NUM
eurjchem-1512	293	6	.	.	PUNCT
eurjchem-1512	294	1	[	[	X
eurjchem-1512	294	2	31	31	NUM
eurjchem-1512	294	3	]	]	PUNCT
eurjchem-1512	294	4	.	.	PUNCT
eurjchem-1512	295	1	stephens	stephens	PROPN
eurjchem-1512	295	2	,	,	PUNCT
eurjchem-1512	295	3	p.	p.	PROPN
eurjchem-1512	295	4	j.	j.	PROPN
eurjchem-1512	295	5	;	;	PUNCT
eurjchem-1512	295	6	devlin	devlin	PROPN
eurjchem-1512	295	7	,	,	PUNCT
eurjchem-1512	295	8	f.	f.	PROPN
eurjchem-1512	295	9	j.	j.	PROPN
eurjchem-1512	295	10	;	;	PUNCT
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eurjchem-1512	295	12	,	,	PUNCT
eurjchem-1512	295	13	c.	c.	PROPN
eurjchem-1512	295	14	f.	f.	PROPN
eurjchem-1512	295	15	;	;	PUNCT
eurjchem-1512	295	16	frisch	frisch	PROPN
eurjchem-1512	295	17	,	,	PUNCT
eurjchem-1512	295	18	m.	m.	NOUN
eurjchem-1512	295	19	j.	j.	PROPN
eurjchem-1512	295	20	j	j	PROPN
eurjchem-1512	295	21	phys	phys	PROPN
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eurjchem-1512	295	23	.	.	PUNCT
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eurjchem-1512	296	2	,	,	PUNCT
eurjchem-1512	296	3	98	98	NUM
eurjchem-1512	296	4	,	,	PUNCT
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eurjchem-1512	296	6	.	.	PUNCT
eurjchem-1512	297	1	[	[	X
eurjchem-1512	297	2	32	32	NUM
eurjchem-1512	297	3	]	]	PUNCT
eurjchem-1512	297	4	.	.	PUNCT
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eurjchem-1512	298	2	,	,	PUNCT
eurjchem-1512	298	3	d.	d.	PROPN
eurjchem-1512	298	4	;	;	PUNCT
eurjchem-1512	298	5	pople	pople	PROPN
eurjchem-1512	298	6	,	,	PUNCT
eurjchem-1512	298	7	j.	j.	PROPN
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eurjchem-1512	298	9	j.	j.	PROPN
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eurjchem-1512	298	11	.	.	PUNCT
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eurjchem-1512	299	2	.	.	PUNCT
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eurjchem-1512	300	2	.	.	PUNCT
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eurjchem-1512	301	2	,	,	PUNCT
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eurjchem-1512	301	4	,	,	PUNCT
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eurjchem-1512	301	6	.	.	PUNCT
eurjchem-1512	302	1	[	[	X
eurjchem-1512	302	2	33	33	NUM
eurjchem-1512	302	3	]	]	PUNCT
eurjchem-1512	302	4	.	.	PUNCT
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eurjchem-1512	303	2	,	,	PUNCT
eurjchem-1512	303	3	z.	z.	PROPN
eurjchem-1512	303	4	s.	s.	PROPN
eurjchem-1512	303	5	;	;	PUNCT
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eurjchem-1512	303	7	,	,	PUNCT
eurjchem-1512	303	8	s.	s.	PROPN
eurjchem-1512	303	9	;	;	PUNCT
eurjchem-1512	303	10	salgın‐goksen	salgın‐goksen	PROPN
eurjchem-1512	303	11	,	,	PUNCT
eurjchem-1512	303	12	u.	u.	PROPN
eurjchem-1512	303	13	;	;	PUNCT
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eurjchem-1512	303	16	n.	n.	PROPN
eurjchem-1512	303	17	chinese	chinese	PROPN
eurjchem-1512	303	18	j.	j.	PROPN
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eurjchem-1512	303	20	.	.	PUNCT
eurjchem-1512	304	1	chem	chem	NOUN
eurjchem-1512	304	2	.	.	PUNCT
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eurjchem-1512	305	2	,	,	PUNCT
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eurjchem-1512	305	4	,	,	PUNCT
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eurjchem-1512	305	6	.	.	PUNCT
eurjchem-1512	306	1	[	[	X
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eurjchem-1512	306	3	]	]	PUNCT
eurjchem-1512	306	4	.	.	PUNCT
eurjchem-1512	307	1	sahin	sahin	PROPN
eurjchem-1512	307	2	,	,	PUNCT
eurjchem-1512	307	3	z.	z.	PROPN
eurjchem-1512	307	4	s.	s.	PROPN
eurjchem-1512	307	5	;	;	PUNCT
eurjchem-1512	307	6	ozkan	ozkan	PROPN
eurjchem-1512	307	7	,	,	PUNCT
eurjchem-1512	307	8	i.	i.	PROPN
eurjchem-1512	307	9	;	;	PUNCT
eurjchem-1512	307	10	koksal	koksal	NOUN
eurjchem-1512	307	11	,	,	PUNCT
eurjchem-1512	307	12	m.	m.	NOUN
eurjchem-1512	307	13	;	;	PUNCT
eurjchem-1512	307	14	isık	isık	PROPN
eurjchem-1512	307	15	,	,	PUNCT
eurjchem-1512	307	16	s.	s.	PROPN
eurjchem-1512	307	17	j.	j.	PROPN
eurjchem-1512	307	18	struct	struct	PROPN
eurjchem-1512	307	19	.	.	PUNCT
eurjchem-1512	308	1	chem	chem	NOUN
eurjchem-1512	308	2	.	.	PUNCT
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eurjchem-1512	309	2	,	,	PUNCT
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eurjchem-1512	309	4	,	,	PUNCT
eurjchem-1512	309	5	938‐	938‐	NUM
eurjchem-1512	309	6	941	941	NUM
eurjchem-1512	309	7	.	.	PUNCT
eurjchem-1512	310	1	[	[	X
eurjchem-1512	310	2	35	35	NUM
eurjchem-1512	310	3	]	]	PUNCT
eurjchem-1512	310	4	.	.	PUNCT
eurjchem-1512	311	1	li	li	PROPN
eurjchem-1512	311	2	,	,	PUNCT
eurjchem-1512	311	3	y.	y.	PROPN
eurjchem-1512	311	4	;	;	PUNCT
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eurjchem-1512	311	6	,	,	PUNCT
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eurjchem-1512	311	8	;	;	PUNCT
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eurjchem-1512	311	11	h.	h.	PROPN
eurjchem-1512	311	12	;	;	PUNCT
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eurjchem-1512	311	14	,	,	PUNCT
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eurjchem-1512	311	16	;	;	PUNCT
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eurjchem-1512	311	19	h.	h.	PROPN
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eurjchem-1512	311	22	.	.	PUNCT
eurjchem-1512	312	1	e	e	PROPN
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eurjchem-1512	312	3	,	,	PUNCT
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eurjchem-1512	312	5	,	,	PUNCT
eurjchem-1512	312	6	259‐261	259‐261	NOUN
eurjchem-1512	312	7	.	.	PUNCT
eurjchem-1512	313	1	[	[	X
eurjchem-1512	313	2	36	36	NUM
eurjchem-1512	313	3	]	]	PUNCT
eurjchem-1512	313	4	.	.	PUNCT
eurjchem-1512	313	5	bernstein	bernstein	PROPN
eurjchem-1512	313	6	,	,	PUNCT
eurjchem-1512	313	7	j.	j.	PROPN
eurjchem-1512	313	8	;	;	PUNCT
eurjchem-1512	313	9	davis	davis	PROPN
eurjchem-1512	313	10	,	,	PUNCT
eurjchem-1512	313	11	r.	r.	PROPN
eurjchem-1512	313	12	e.	e.	PROPN
eurjchem-1512	313	13	;	;	PUNCT
eurjchem-1512	313	14	shimoni	shimoni	PROPN
eurjchem-1512	313	15	,	,	PUNCT
eurjchem-1512	313	16	l.	l.	PROPN
eurjchem-1512	313	17	;	;	PUNCT
eurjchem-1512	313	18	chang	chang	PROPN
eurjchem-1512	313	19	,	,	PUNCT
eurjchem-1512	313	20	n.	n.	PROPN
eurjchem-1512	313	21	l.	l.	PROPN
eurjchem-1512	313	22	angew	angew	PROPN
eurjchem-1512	313	23	.	.	PUNCT
eurjchem-1512	314	1	chem	chem	PROPN
eurjchem-1512	314	2	.	.	PUNCT
eurjchem-1512	315	1	int	int	NOUN
eurjchem-1512	315	2	.	.	PUNCT
eurjchem-1512	316	1	ed	ed	NOUN
eurjchem-1512	316	2	.	.	PUNCT
eurjchem-1512	316	3	engl	engl	PROPN
eurjchem-1512	316	4	.	.	PROPN
eurjchem-1512	317	1	1995	1995	NUM
eurjchem-1512	317	2	,	,	PUNCT
eurjchem-1512	317	3	34	34	NUM
eurjchem-1512	317	4	,	,	PUNCT
eurjchem-1512	317	5	1555‐1573	1555‐1573	NUM
eurjchem-1512	317	6	.	.	PUNCT
eurjchem-1512	318	1	[	[	X
eurjchem-1512	318	2	37	37	NUM
eurjchem-1512	318	3	]	]	SYM
eurjchem-1512	318	4	.	.	PUNCT
eurjchem-1512	318	5	leach	leach	NOUN
eurjchem-1512	318	6	,	,	PUNCT
eurjchem-1512	318	7	a.	a.	PROPN
eurjchem-1512	318	8	r.	r.	PROPN
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eurjchem-1512	318	12	applications	application	NOUN
eurjchem-1512	318	13	,	,	PUNCT
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eurjchem-1512	318	16	,	,	PUNCT
eurjchem-1512	318	17	2nd	2nd	PROPN
eurjchem-1512	318	18	edn	edn	NOUN
eurjchem-1512	318	19	,	,	PUNCT
eurjchem-1512	318	20	harlow	harlow	NOUN
eurjchem-1512	318	21	,	,	PUNCT
eurjchem-1512	318	22	2001	2001	NUM
eurjchem-1512	318	23	.	.	PUNCT
eurjchem-1512	319	1	[	[	X
eurjchem-1512	319	2	38	38	NUM
eurjchem-1512	319	3	]	]	PUNCT
eurjchem-1512	319	4	.	.	PUNCT
eurjchem-1512	320	1	jensen	jensen	PROPN
eurjchem-1512	320	2	,	,	PUNCT
eurjchem-1512	320	3	f.	f.	PROPN
eurjchem-1512	320	4	introduction	introduction	NOUN
eurjchem-1512	320	5	to	to	ADP
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eurjchem-1512	320	7	chemistry	chemistry	NOUN
eurjchem-1512	320	8	,	,	PUNCT
eurjchem-1512	320	9	wiley	wiley	NOUN
eurjchem-1512	320	10	:	:	PUNCT
eurjchem-1512	320	11	2nd	2nd	ADJ
eurjchem-1512	320	12	ed	ed	NOUN
eurjchem-1512	320	13	.	.	PUNCT
eurjchem-1512	320	14	chichester	chichester	PROPN
eurjchem-1512	320	15	,	,	PUNCT
eurjchem-1512	320	16	uk	uk	PROPN
eurjchem-1512	320	17	,	,	PUNCT
eurjchem-1512	320	18	2006	2006	NUM
eurjchem-1512	320	19	.	.	PUNCT
eurjchem-1512	321	1	[	[	X
eurjchem-1512	321	2	39	39	NUM
eurjchem-1512	321	3	]	]	PUNCT
eurjchem-1512	321	4	.	.	PUNCT
eurjchem-1512	322	1	aihara	aihara	PROPN
eurjchem-1512	322	2	,	,	PUNCT
eurjchem-1512	322	3	j.	j.	PROPN
eurjchem-1512	322	4	j.	j.	PROPN
eurjchem-1512	322	5	phys	phys	PROPN
eurjchem-1512	322	6	.	.	PUNCT
eurjchem-1512	323	1	chem	chem	PROPN
eurjchem-1512	323	2	.	.	PUNCT
eurjchem-1512	324	1	a	a	DET
eurjchem-1512	324	2	1999	1999	NUM
eurjchem-1512	324	3	,	,	PUNCT
eurjchem-1512	324	4	103	103	NUM
eurjchem-1512	324	5	,	,	PUNCT
eurjchem-1512	324	6	7487‐7495	7487‐7495	NUM
eurjchem-1512	324	7	.	.	PUNCT
eurjchem-1512	325	1	[	[	X
eurjchem-1512	325	2	40	40	NUM
eurjchem-1512	325	3	]	]	PUNCT
eurjchem-1512	325	4	.	.	PUNCT
eurjchem-1512	326	1	politzer	politzer	NOUN
eurjchem-1512	326	2	,	,	PUNCT
eurjchem-1512	326	3	p.	p.	NOUN
eurjchem-1512	326	4	;	;	PUNCT
eurjchem-1512	326	5	daiker	daiker	PROPN
eurjchem-1512	326	6	,	,	PUNCT
eurjchem-1512	326	7	k.	k.	PROPN
eurjchem-1512	326	8	c.	c.	PROPN
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eurjchem-1512	326	10	for	for	ADP
eurjchem-1512	326	11	chemical	chemical	NOUN
eurjchem-1512	326	12	reactivity	reactivity	NOUN
eurjchem-1512	326	13	.	.	PUNCT
eurjchem-1512	327	1	in	in	ADP
eurjchem-1512	327	2	the	the	DET
eurjchem-1512	327	3	force	force	NOUN
eurjchem-1512	327	4	concept	concept	NOUN
eurjchem-1512	327	5	in	in	ADP
eurjchem-1512	327	6	chemisty	chemisty	PROPN
eurjchem-1512	327	7	van	van	PROPN
eurjchem-1512	327	8	nostrand	nostrand	PROPN
eurjchem-1512	327	9	reinhold	reinhold	PROPN
eurjchem-1512	327	10	new	new	PROPN
eurjchem-1512	327	11	york	york	PROPN
eurjchem-1512	327	12	,	,	PUNCT
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eurjchem-1512	327	14	.	.	PUNCT
eurjchem-1512	328	1	[	[	X
eurjchem-1512	328	2	41	41	NUM
eurjchem-1512	328	3	]	]	PUNCT
eurjchem-1512	328	4	.	.	PUNCT
eurjchem-1512	328	5	cox	cox	PROPN
eurjchem-1512	328	6	,	,	PUNCT
eurjchem-1512	328	7	s.	s.	PROPN
eurjchem-1512	328	8	r.	r.	PROPN
eurjchem-1512	328	9	;	;	PUNCT
eurjchem-1512	328	10	williams	williams	PROPN
eurjchem-1512	328	11	,	,	PUNCT
eurjchem-1512	328	12	d.	d.	PROPN
eurjchem-1512	328	13	e.	e.	PROPN
eurjchem-1512	328	14	j.	j.	PROPN
eurjchem-1512	328	15	compt	compt	PROPN
eurjchem-1512	328	16	.	.	PUNCT
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eurjchem-1512	328	18	.	.	PUNCT
eurjchem-1512	329	1	1981	1981	NUM
eurjchem-1512	329	2	,	,	PUNCT
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eurjchem-1512	329	4	,	,	PUNCT
eurjchem-1512	329	5	304‐323	304‐323	NUM
eurjchem-1512	329	6	.	.	PUNCT
eurjchem-1512	330	1	[	[	X
eurjchem-1512	330	2	42	42	NUM
eurjchem-1512	330	3	]	]	PUNCT
eurjchem-1512	330	4	.	.	PUNCT
eurjchem-1512	331	1	carbo	carbo	PROPN
eurjchem-1512	331	2	,	,	PUNCT
eurjchem-1512	331	3	r.	r.	PROPN
eurjchem-1512	331	4	;	;	PUNCT
eurjchem-1512	331	5	calabuig	calabuig	NOUN
eurjchem-1512	331	6	,	,	PUNCT
eurjchem-1512	331	7	b.	b.	PROPN
eurjchem-1512	331	8	compt	compt	PROPN
eurjchem-1512	331	9	.	.	PUNCT
eurjchem-1512	332	1	phys	phy	NOUN
eurjchem-1512	332	2	.	.	PUNCT
eurjchem-1512	333	1	commun	commun	PROPN
eurjchem-1512	333	2	.	.	PUNCT
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eurjchem-1512	333	4	,	,	PUNCT
eurjchem-1512	333	5	55	55	NUM
eurjchem-1512	333	6	,	,	PUNCT
eurjchem-1512	333	7	117‐126	117‐126	NUM
eurjchem-1512	333	8	.	.	PUNCT
eurjchem-1512	334	1	[	[	X
eurjchem-1512	334	2	43	43	NUM
eurjchem-1512	334	3	]	]	PUNCT
eurjchem-1512	334	4	.	.	PUNCT
eurjchem-1512	335	1	politzer	politzer	NOUN
eurjchem-1512	335	2	,	,	PUNCT
eurjchem-1512	335	3	p.	p.	NOUN
eurjchem-1512	335	4	;	;	PUNCT
eurjchem-1512	335	5	truhlar	truhlar	PROPN
eurjchem-1512	335	6	,	,	PUNCT
eurjchem-1512	335	7	d.	d.	PROPN
eurjchem-1512	335	8	g.	g.	PROPN
eurjchem-1512	336	1	in	in	ADP
eurjchem-1512	336	2	:	:	PUNCT
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eurjchem-1512	336	5	of	of	ADP
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eurjchem-1512	336	12	,	,	PUNCT
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eurjchem-1512	336	15	,	,	PUNCT
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eurjchem-1512	336	17	.	.	PUNCT
eurjchem-1512	337	1	[	[	X
eurjchem-1512	337	2	44	44	NUM
eurjchem-1512	337	3	]	]	PUNCT
eurjchem-1512	337	4	.	.	PUNCT
eurjchem-1512	338	1	scrocco	scrocco	PROPN
eurjchem-1512	338	2	,	,	PUNCT
eurjchem-1512	338	3	e.	e.	PROPN
eurjchem-1512	338	4	;	;	PUNCT
eurjchem-1512	338	5	tomasi	tomasi	PROPN
eurjchem-1512	338	6	,	,	PUNCT
eurjchem-1512	338	7	j.	j.	PROPN
eurjchem-1512	338	8	top	top	PROPN
eurjchem-1512	338	9	.	.	PUNCT
eurjchem-1512	339	1	curr	curr	PROPN
eurjchem-1512	339	2	.	.	PUNCT
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eurjchem-1512	339	4	.	.	PUNCT
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eurjchem-1512	340	2	,	,	PUNCT
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eurjchem-1512	340	4	,	,	PUNCT
eurjchem-1512	340	5	69‐95	69‐95	NUM
eurjchem-1512	340	6	.	.	PUNCT
eurjchem-1512	341	1	[	[	X
eurjchem-1512	341	2	45	45	NUM
eurjchem-1512	341	3	]	]	PUNCT
eurjchem-1512	341	4	.	.	PUNCT
eurjchem-1512	342	1	sahin	sahin	PROPN
eurjchem-1512	342	2	,	,	PUNCT
eurjchem-1512	342	3	z.	z.	PROPN
eurjchem-1512	342	4	s.	s.	PROPN
eurjchem-1512	342	5	;	;	PUNCT
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eurjchem-1512	342	7	,	,	PUNCT
eurjchem-1512	342	8	u.	u.	PROPN
eurjchem-1512	342	9	;	;	PUNCT
eurjchem-1512	342	10	gokhan‐kelekci	gokhan‐kelekci	ADJ
eurjchem-1512	342	11	,	,	PUNCT
eurjchem-1512	342	12	n.	n.	NOUN
eurjchem-1512	342	13	;	;	PUNCT
eurjchem-1512	342	14	isik	isik	PROPN
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eurjchem-1512	342	16	s.	s.	PROPN
eurjchem-1512	342	17	j.	j.	PROPN
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eurjchem-1512	342	21	.	.	PUNCT
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eurjchem-1512	342	25	,	,	PUNCT
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eurjchem-1512	342	27	.	.	PUNCT
eurjchem-1512	343	1	[	[	X
eurjchem-1512	343	2	46	46	NUM
eurjchem-1512	343	3	]	]	PUNCT
eurjchem-1512	343	4	.	.	PUNCT
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eurjchem-1512	344	2	,	,	PUNCT
eurjchem-1512	344	3	d.	d.	PROPN
eurjchem-1512	344	4	a.	a.	PROPN
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eurjchem-1512	344	7	,	,	PUNCT
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eurjchem-1512	344	14	,	,	PUNCT
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eurjchem-1512	344	18	.	.	PUNCT
eurjchem-1512	345	1	[	[	X
eurjchem-1512	345	2	47	47	NUM
eurjchem-1512	345	3	]	]	PUNCT
eurjchem-1512	345	4	.	.	PUNCT
eurjchem-1512	346	1	hehre	hehre	PROPN
eurjchem-1512	346	2	,	,	PUNCT
eurjchem-1512	346	3	w.	w.	PROPN
eurjchem-1512	346	4	j.	j.	PROPN
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eurjchem-1512	346	17	.	.	PUNCT
eurjchem-1512	347	1	[	[	X
eurjchem-1512	347	2	48	48	NUM
eurjchem-1512	347	3	]	]	PUNCT
eurjchem-1512	347	4	.	.	PUNCT
eurjchem-1512	348	1	li	li	PROPN
eurjchem-1512	348	2	,	,	PUNCT
eurjchem-1512	348	3	x.	x.	PROPN
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eurjchem-1512	348	5	;	;	PUNCT
eurjchem-1512	348	6	shibata	shibata	PROPN
eurjchem-1512	348	7	,	,	PUNCT
eurjchem-1512	348	8	e.	e.	PROPN
eurjchem-1512	348	9	;	;	PUNCT
eurjchem-1512	348	10	nakamura	nakamura	PROPN
eurjchem-1512	348	11	,	,	PUNCT
eurjchem-1512	348	12	t.	t.	PROPN
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eurjchem-1512	348	15	.	.	PROPN
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eurjchem-1512	348	17	,	,	PUNCT
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eurjchem-1512	348	19	,	,	PUNCT
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eurjchem-1512	348	22	.	.	PUNCT
eurjchem-1512	349	1	[	[	X
eurjchem-1512	349	2	49	49	NUM
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eurjchem-1512	349	4	.	.	PUNCT
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eurjchem-1512	350	5	;	;	PUNCT
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eurjchem-1512	350	7	,	,	PUNCT
eurjchem-1512	350	8	d.	d.	PROPN
eurjchem-1512	350	9	;	;	PUNCT
eurjchem-1512	350	10	radom	radom	NOUN
eurjchem-1512	350	11	,	,	PUNCT
eurjchem-1512	350	12	l.	l.	PROPN
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eurjchem-1512	350	15	.	.	PUNCT
eurjchem-1512	351	1	chem	chem	PROPN
eurjchem-1512	351	2	.	.	PUNCT
eurjchem-1512	352	1	a	a	DET
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eurjchem-1512	352	3	,	,	PUNCT
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eurjchem-1512	352	5	,	,	PUNCT
eurjchem-1512	352	6	11683‐	11683‐	NUM
eurjchem-1512	352	7	11700	11700	NUM
eurjchem-1512	352	8	.	.	PUNCT
eurjchem-1512	353	1	[	[	X
eurjchem-1512	353	2	50	50	NUM
eurjchem-1512	353	3	]	]	PUNCT
eurjchem-1512	353	4	.	.	PUNCT
eurjchem-1512	354	1	sahin	sahin	PROPN
eurjchem-1512	354	2	,	,	PUNCT
eurjchem-1512	354	3	z.	z.	PROPN
eurjchem-1512	354	4	s.	s.	PROPN
eurjchem-1512	354	5	;	;	PUNCT
eurjchem-1512	354	6	kaya‐kantar	kaya‐kantar	PROPN
eurjchem-1512	354	7	,	,	PUNCT
eurjchem-1512	354	8	g.	g.	PROPN
eurjchem-1512	354	9	;	;	PUNCT
eurjchem-1512	354	10	sasmaz	sasmaz	PROPN
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eurjchem-1512	354	21	.	.	PUNCT
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eurjchem-1512	355	2	,	,	PUNCT
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