id	sid	tid	token	lemma	pos
eurjchem-2386	1	1	synthesis	synthesis	NOUN
eurjchem-2386	1	2	,	,	PUNCT
eurjchem-2386	1	3	crystal	crystal	NOUN
eurjchem-2386	1	4	structure	structure	NOUN
eurjchem-2386	1	5	,	,	PUNCT
eurjchem-2386	1	6	dft	dft	PROPN
eurjchem-2386	1	7	/	/	SYM
eurjchem-2386	1	8	hf	hf	PROPN
eurjchem-2386	1	9	,	,	PUNCT
eurjchem-2386	1	10	hirshfeld	hirshfeld	NOUN
eurjchem-2386	1	11	surface	surface	NOUN
eurjchem-2386	1	12	,	,	PUNCT
eurjchem-2386	1	13	and	and	CCONJ
eurjchem-2386	1	14	molecular	molecular	ADJ
eurjchem-2386	1	15	docking	docking	NOUN
eurjchem-2386	1	16	analysis	analysis	NOUN
eurjchem-2386	1	17	of	of	ADP
eurjchem-2386	1	18	4-(tert	4-(tert	NOUN
eurjchem-2386	1	19	-	-	PUNCT
eurjchem-2386	1	20	butyl)-4	butyl)-4	PROPN
eurjchem-2386	1	21	-	-	PUNCT
eurjchem-2386	1	22	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	1	23	-	-	PUNCT
eurjchem-2386	1	24	biphenyl	biphenyl	NOUN
eurjchem-2386	1	25	european	european	ADJ
eurjchem-2386	1	26	journal	journal	PROPN
eurjchem-2386	1	27	of	of	ADP
eurjchem-2386	1	28	chemistry	chemistry	NOUN
eurjchem-2386	1	29	14	14	NUM
eurjchem-2386	1	30	(	(	PUNCT
eurjchem-2386	1	31	1	1	NUM
eurjchem-2386	1	32	)	)	PUNCT
eurjchem-2386	1	33	(	(	PUNCT
eurjchem-2386	1	34	2023	2023	NUM
eurjchem-2386	1	35	)	)	PUNCT
eurjchem-2386	1	36	90	90	NUM
eurjchem-2386	1	37	-	-	SYM
eurjchem-2386	1	38	98	98	NUM
eurjchem-2386	1	39	european	european	ADJ
eurjchem-2386	1	40	journal	journal	NOUN
eurjchem-2386	1	41	of	of	ADP
eurjchem-2386	1	42	chemistry	chemistry	NOUN
eurjchem-2386	1	43	issn	issn	VERB
eurjchem-2386	1	44	2153	2153	NUM
eurjchem-2386	1	45	-	-	SYM
eurjchem-2386	1	46	2249	2249	NUM
eurjchem-2386	1	47	(	(	PUNCT
eurjchem-2386	1	48	print	print	NOUN
eurjchem-2386	1	49	)	)	PUNCT
eurjchem-2386	1	50	/	/	PUNCT
eurjchem-2386	1	51	issn	issn	PROPN
eurjchem-2386	1	52	2153	2153	NUM
eurjchem-2386	1	53	-	-	SYM
eurjchem-2386	1	54	2257	2257	NUM
eurjchem-2386	1	55	(	(	PUNCT
eurjchem-2386	1	56	online	online	ADJ
eurjchem-2386	1	57	)	)	PUNCT
eurjchem-2386	1	58	–	–	PUNCT
eurjchem-2386	2	1	copyright	copyright	NOUN
eurjchem-2386	2	2	©	©	PROPN
eurjchem-2386	2	3	2023	2023	NUM
eurjchem-2386	2	4	the	the	DET
eurjchem-2386	2	5	authors	author	NOUN
eurjchem-2386	2	6	–	–	PUNCT
eurjchem-2386	2	7	atlanta	atlanta	PROPN
eurjchem-2386	2	8	publishing	publishing	PROPN
eurjchem-2386	2	9	house	house	PROPN
eurjchem-2386	2	10	llc	llc	PROPN
eurjchem-2386	2	11	–	–	PUNCT
eurjchem-2386	2	12	printed	print	VERB
eurjchem-2386	2	13	in	in	ADP
eurjchem-2386	2	14	the	the	DET
eurjchem-2386	2	15	usa	usa	PROPN
eurjchem-2386	2	16	.	.	PUNCT
eurjchem-2386	3	1	this	this	DET
eurjchem-2386	3	2	work	work	NOUN
eurjchem-2386	3	3	is	be	AUX
eurjchem-2386	3	4	published	publish	VERB
eurjchem-2386	3	5	and	and	CCONJ
eurjchem-2386	3	6	licensed	license	VERB
eurjchem-2386	3	7	by	by	ADP
eurjchem-2386	3	8	atlanta	atlanta	PROPN
eurjchem-2386	3	9	publishing	publishing	PROPN
eurjchem-2386	3	10	house	house	PROPN
eurjchem-2386	3	11	llc	llc	PROPN
eurjchem-2386	3	12	–	–	PUNCT
eurjchem-2386	3	13	cc	cc	PROPN
eurjchem-2386	3	14	by	by	ADP
eurjchem-2386	3	15	nc	nc	PROPN
eurjchem-2386	3	16	–	–	PUNCT
eurjchem-2386	3	17	some	some	DET
eurjchem-2386	3	18	rights	right	NOUN
eurjchem-2386	3	19	reserved	reserve	VERB
eurjchem-2386	3	20	.	.	PUNCT
eurjchem-2386	4	1	https://dx.doi.org/10.5155/eurjchem.14.1.90-98.2386	https://dx.doi.org/10.5155/eurjchem.14.1.90-98.2386	PROPN
eurjchem-2386	4	2	european	european	ADJ
eurjchem-2386	4	3	journal	journal	PROPN
eurjchem-2386	4	4	of	of	ADP
eurjchem-2386	4	5	chemistry	chemistry	NOUN
eurjchem-2386	4	6	view	view	NOUN
eurjchem-2386	4	7	journal	journal	PROPN
eurjchem-2386	4	8	online	online	PROPN
eurjchem-2386	4	9	view	view	NOUN
eurjchem-2386	4	10	article	article	NOUN
eurjchem-2386	4	11	online	online	ADJ
eurjchem-2386	4	12	synthesis	synthesis	NOUN
eurjchem-2386	4	13	,	,	PUNCT
eurjchem-2386	4	14	crystal	crystal	NOUN
eurjchem-2386	4	15	structure	structure	NOUN
eurjchem-2386	4	16	,	,	PUNCT
eurjchem-2386	4	17	dft	dft	PROPN
eurjchem-2386	4	18	/	/	SYM
eurjchem-2386	4	19	hf	hf	PROPN
eurjchem-2386	4	20	,	,	PUNCT
eurjchem-2386	4	21	hirshfeld	hirshfeld	NOUN
eurjchem-2386	4	22	surface	surface	NOUN
eurjchem-2386	4	23	,	,	PUNCT
eurjchem-2386	4	24	and	and	CCONJ
eurjchem-2386	4	25	molecular	molecular	ADJ
eurjchem-2386	4	26	docking	docking	NOUN
eurjchem-2386	4	27	analysis	analysis	NOUN
eurjchem-2386	4	28	of	of	ADP
eurjchem-2386	4	29	4-(tert	4-(tert	NOUN
eurjchem-2386	4	30	-	-	PUNCT
eurjchem-2386	4	31	butyl)-4	butyl)-4	PROPN
eurjchem-2386	4	32	-	-	PUNCT
eurjchem-2386	4	33	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	4	34	-	-	PUNCT
eurjchem-2386	4	35	biphenyl	biphenyl	NOUN
eurjchem-2386	4	36	neha	neha	NOUN
eurjchem-2386	4	37	kumari	kumari	PROPN
eurjchem-2386	4	38	1	1	NUM
eurjchem-2386	4	39	,	,	PUNCT
eurjchem-2386	4	40	ruchika	ruchika	NOUN
eurjchem-2386	4	41	sharma	sharma	PROPN
eurjchem-2386	4	42	1	1	NUM
eurjchem-2386	4	43	,	,	PUNCT
eurjchem-2386	4	44	archana	archana	PROPN
eurjchem-2386	4	45	akaram	akaram	PROPN
eurjchem-2386	4	46	yadav	yadav	PROPN
eurjchem-2386	4	47	2	2	NUM
eurjchem-2386	4	48	,	,	PUNCT
eurjchem-2386	4	49	sandeep	sandeep	PROPN
eurjchem-2386	4	50	ashok	ashok	PROPN
eurjchem-2386	4	51	sankpal	sankpal	NOUN
eurjchem-2386	4	52	2	2	NUM
eurjchem-2386	4	53	,	,	PUNCT
eurjchem-2386	4	54	jayakumar	jayakumar	PROPN
eurjchem-2386	4	55	mohan	mohan	PROPN
eurjchem-2386	4	56	raj	raj	PROPN
eurjchem-2386	4	57	3	3	NUM
eurjchem-2386	4	58	,	,	PUNCT
eurjchem-2386	4	59	saminathan	saminathan	NOUN
eurjchem-2386	4	60	murugavel	murugavel	ADJ
eurjchem-2386	4	61	3	3	NUM
eurjchem-2386	4	62	and	and	CCONJ
eurjchem-2386	4	63	rajni	rajni	PROPN
eurjchem-2386	4	64	kant	kant	NOUN
eurjchem-2386	4	65	1	1	NUM
eurjchem-2386	4	66	,	,	PUNCT
eurjchem-2386	4	67	*	*	PROPN
eurjchem-2386	4	68	1	1	NUM
eurjchem-2386	4	69	department	department	NOUN
eurjchem-2386	4	70	of	of	ADP
eurjchem-2386	4	71	physics	physics	PROPN
eurjchem-2386	4	72	,	,	PUNCT
eurjchem-2386	4	73	university	university	PROPN
eurjchem-2386	4	74	of	of	ADP
eurjchem-2386	4	75	jammu	jammu	PROPN
eurjchem-2386	4	76	,	,	PUNCT
eurjchem-2386	4	77	jammu	jammu	PROPN
eurjchem-2386	4	78	tawi-180006	tawi-180006	NOUN
eurjchem-2386	4	79	,	,	PUNCT
eurjchem-2386	4	80	jammu	jammu	PROPN
eurjchem-2386	4	81	and	and	CCONJ
eurjchem-2386	4	82	kashmir	kashmir	PROPN
eurjchem-2386	4	83	,	,	PUNCT
eurjchem-2386	4	84	india	india	PROPN
eurjchem-2386	4	85	2	2	NUM
eurjchem-2386	4	86	department	department	NOUN
eurjchem-2386	4	87	of	of	ADP
eurjchem-2386	4	88	chemistry	chemistry	NOUN
eurjchem-2386	4	89	,	,	PUNCT
eurjchem-2386	4	90	shivaji	shivaji	PROPN
eurjchem-2386	4	91	university	university	NOUN
eurjchem-2386	4	92	kolhapur-416004	kolhapur-416004	NOUN
eurjchem-2386	4	93	,	,	PUNCT
eurjchem-2386	4	94	maharashtra	maharashtra	PROPN
eurjchem-2386	4	95	,	,	PUNCT
eurjchem-2386	4	96	india	india	PROPN
eurjchem-2386	4	97	3	3	PROPN
eurjchem-2386	4	98	department	department	PROPN
eurjchem-2386	4	99	of	of	ADP
eurjchem-2386	4	100	physics	physics	PROPN
eurjchem-2386	4	101	,	,	PUNCT
eurjchem-2386	4	102	thanthai	thanthai	VERB
eurjchem-2386	4	103	periyar	periyar	PROPN
eurjchem-2386	4	104	government	government	PROPN
eurjchem-2386	4	105	institute	institute	PROPN
eurjchem-2386	4	106	of	of	ADP
eurjchem-2386	4	107	technology	technology	NOUN
eurjchem-2386	4	108	,	,	PUNCT
eurjchem-2386	4	109	vellore-632002	vellore-632002	NOUN
eurjchem-2386	4	110	,	,	PUNCT
eurjchem-2386	4	111	tamil	tamil	PROPN
eurjchem-2386	4	112	nadu	nadu	NOUN
eurjchem-2386	4	113	,	,	PUNCT
eurjchem-2386	4	114	india	india	PROPN
eurjchem-2386	4	115	*	*	PUNCT
eurjchem-2386	4	116	corresponding	correspond	VERB
eurjchem-2386	4	117	author	author	NOUN
eurjchem-2386	4	118	at	at	ADP
eurjchem-2386	4	119	:	:	PUNCT
eurjchem-2386	4	120	department	department	NOUN
eurjchem-2386	4	121	of	of	ADP
eurjchem-2386	4	122	physics	physics	PROPN
eurjchem-2386	4	123	,	,	PUNCT
eurjchem-2386	4	124	university	university	PROPN
eurjchem-2386	4	125	of	of	ADP
eurjchem-2386	4	126	jammu	jammu	PROPN
eurjchem-2386	4	127	,	,	PUNCT
eurjchem-2386	4	128	jammu	jammu	PROPN
eurjchem-2386	4	129	tawi-180006	tawi-180006	NOUN
eurjchem-2386	4	130	,	,	PUNCT
eurjchem-2386	4	131	jammu	jammu	PROPN
eurjchem-2386	4	132	and	and	CCONJ
eurjchem-2386	4	133	kashmir	kashmir	PROPN
eurjchem-2386	4	134	,	,	PUNCT
eurjchem-2386	4	135	india	india	PROPN
eurjchem-2386	4	136	.	.	PUNCT
eurjchem-2386	5	1	e	e	X
eurjchem-2386	5	2	-	-	NOUN
eurjchem-2386	5	3	mail	mail	NOUN
eurjchem-2386	5	4	:	:	PUNCT
eurjchem-2386	5	5	rkant.ju@gmail.com	rkant.ju@gmail.com	PROPN
eurjchem-2386	5	6	(	(	PUNCT
eurjchem-2386	5	7	r.	r.	PROPN
eurjchem-2386	5	8	kant	kant	PROPN
eurjchem-2386	5	9	)	)	PUNCT
eurjchem-2386	5	10	.	.	PUNCT
eurjchem-2386	6	1	10.5155	10.5155	NUM
eurjchem-2386	6	2	/	/	SYM
eurjchem-2386	6	3	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	6	4	-	-	PUNCT
eurjchem-2386	6	5	98.2386	98.2386	NUM
eurjchem-2386	6	6	received	receive	VERB
eurjchem-2386	6	7	:	:	PUNCT
eurjchem-2386	6	8	13	13	NUM
eurjchem-2386	6	9	december	december	PROPN
eurjchem-2386	6	10	2022	2022	NUM
eurjchem-2386	6	11	received	receive	VERB
eurjchem-2386	6	12	in	in	ADP
eurjchem-2386	6	13	revised	revise	VERB
eurjchem-2386	6	14	form	form	NOUN
eurjchem-2386	6	15	:	:	PUNCT
eurjchem-2386	6	16	10	10	NUM
eurjchem-2386	6	17	january	january	PROPN
eurjchem-2386	6	18	2023	2023	NUM
eurjchem-2386	6	19	accepted	accept	VERB
eurjchem-2386	6	20	:	:	PUNCT
eurjchem-2386	6	21	12	12	NUM
eurjchem-2386	6	22	january	january	PROPN
eurjchem-2386	6	23	2023	2023	NUM
eurjchem-2386	6	24	published	publish	VERB
eurjchem-2386	6	25	online	online	ADV
eurjchem-2386	6	26	:	:	PUNCT
eurjchem-2386	6	27	31	31	NUM
eurjchem-2386	6	28	march	march	NOUN
eurjchem-2386	6	29	2023	2023	NUM
eurjchem-2386	6	30	printed	print	VERB
eurjchem-2386	6	31	:	:	PUNCT
eurjchem-2386	6	32	31	31	NUM
eurjchem-2386	6	33	march	march	PROPN
eurjchem-2386	6	34	2023	2023	NUM
eurjchem-2386	6	35	4-(tert	4-(tert	NUM
eurjchem-2386	6	36	-	-	PUNCT
eurjchem-2386	6	37	butyl)-4	butyl)-4	PROPN
eurjchem-2386	6	38	-	-	PUNCT
eurjchem-2386	6	39	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	6	40	-	-	PUNCT
eurjchem-2386	6	41	biphenyl	biphenyl	NOUN
eurjchem-2386	6	42	has	have	AUX
eurjchem-2386	6	43	been	be	AUX
eurjchem-2386	6	44	synthesized	synthesize	VERB
eurjchem-2386	6	45	,	,	PUNCT
eurjchem-2386	6	46	and	and	CCONJ
eurjchem-2386	6	47	its	its	PRON
eurjchem-2386	6	48	structure	structure	NOUN
eurjchem-2386	6	49	has	have	AUX
eurjchem-2386	6	50	been	be	AUX
eurjchem-2386	6	51	characterized	characterize	VERB
eurjchem-2386	6	52	by	by	ADP
eurjchem-2386	6	53	using	use	VERB
eurjchem-2386	6	54	some	some	DET
eurjchem-2386	6	55	spectroscopic	spectroscopic	ADJ
eurjchem-2386	6	56	and	and	CCONJ
eurjchem-2386	6	57	single	single	ADJ
eurjchem-2386	6	58	-	-	PUNCT
eurjchem-2386	6	59	crystal	crystal	NOUN
eurjchem-2386	6	60	x	x	ADJ
eurjchem-2386	6	61	-	-	NOUN
eurjchem-2386	6	62	ray	ray	NOUN
eurjchem-2386	6	63	diffraction	diffraction	NOUN
eurjchem-2386	6	64	techniques	technique	NOUN
eurjchem-2386	6	65	.	.	PUNCT
eurjchem-2386	7	1	it	it	PRON
eurjchem-2386	7	2	crystallizes	crystallize	VERB
eurjchem-2386	7	3	in	in	ADP
eurjchem-2386	7	4	a	a	DET
eurjchem-2386	7	5	monoclinic	monoclinic	ADJ
eurjchem-2386	7	6	crystal	crystal	NOUN
eurjchem-2386	7	7	system	system	NOUN
eurjchem-2386	7	8	with	with	ADP
eurjchem-2386	7	9	space	space	NOUN
eurjchem-2386	7	10	group	group	NOUN
eurjchem-2386	7	11	p21	p21	PROPN
eurjchem-2386	7	12	/	/	SYM
eurjchem-2386	7	13	n	n	PROPN
eurjchem-2386	7	14	and	and	CCONJ
eurjchem-2386	7	15	unit	unit	NOUN
eurjchem-2386	7	16	cell	cell	NOUN
eurjchem-2386	7	17	parameters	parameter	NOUN
eurjchem-2386	7	18	:	:	PUNCT
eurjchem-2386	8	1	a	a	DET
eurjchem-2386	8	2	=	=	SYM
eurjchem-2386	8	3	6.4478(3	6.4478(3	PROPN
eurjchem-2386	8	4	)	)	PUNCT
eurjchem-2386	8	5	å	å	PROPN
eurjchem-2386	8	6	,	,	PUNCT
eurjchem-2386	8	7	b	b	NOUN
eurjchem-2386	8	8	=	=	SYM
eurjchem-2386	8	9	9.2477(4	9.2477(4	NUM
eurjchem-2386	8	10	)	)	PUNCT
eurjchem-2386	8	11	å	å	NOUN
eurjchem-2386	8	12	,	,	PUNCT
eurjchem-2386	8	13	c	c	NOUN
eurjchem-2386	8	14	=	=	SYM
eurjchem-2386	8	15	23.4572(9	23.4572(9	NUM
eurjchem-2386	8	16	)	)	PUNCT
eurjchem-2386	8	17	å	å	PROPN
eurjchem-2386	8	18	,	,	PUNCT
eurjchem-2386	8	19	β	β	NOUN
eurjchem-2386	8	20	=	=	SYM
eurjchem-2386	8	21	95.114(4	95.114(4	NOUN
eurjchem-2386	8	22	)	)	PUNCT
eurjchem-2386	8	23	°	°	NOUN
eurjchem-2386	8	24	,	,	PUNCT
eurjchem-2386	8	25	v	v	NOUN
eurjchem-2386	8	26	=	=	SYM
eurjchem-2386	8	27	1393.11(10	1393.11(10	NUM
eurjchem-2386	8	28	)	)	PUNCT
eurjchem-2386	8	29	å3	å3	PROPN
eurjchem-2386	8	30	,	,	PUNCT
eurjchem-2386	8	31	z	z	NOUN
eurjchem-2386	8	32	=	=	NUM
eurjchem-2386	8	33	4	4	X
eurjchem-2386	8	34	.	.	PUNCT
eurjchem-2386	9	1	the	the	DET
eurjchem-2386	9	2	molecular	molecular	ADJ
eurjchem-2386	9	3	structure	structure	NOUN
eurjchem-2386	9	4	has	have	AUX
eurjchem-2386	9	5	been	be	AUX
eurjchem-2386	9	6	solved	solve	VERB
eurjchem-2386	9	7	by	by	ADP
eurjchem-2386	9	8	using	use	VERB
eurjchem-2386	9	9	the	the	DET
eurjchem-2386	9	10	intrinsic	intrinsic	ADJ
eurjchem-2386	9	11	phasing	phasing	NOUN
eurjchem-2386	9	12	method	method	NOUN
eurjchem-2386	9	13	.	.	PUNCT
eurjchem-2386	10	1	the	the	DET
eurjchem-2386	10	2	crystal	crystal	NOUN
eurjchem-2386	10	3	structure	structure	NOUN
eurjchem-2386	10	4	is	be	AUX
eurjchem-2386	10	5	stabilized	stabilize	VERB
eurjchem-2386	10	6	by	by	ADP
eurjchem-2386	10	7	c	c	PROPN
eurjchem-2386	10	8	-	-	PUNCT
eurjchem-2386	10	9	h···o	h···o	NOUN
eurjchem-2386	10	10	interactions	interaction	NOUN
eurjchem-2386	10	11	.	.	PUNCT
eurjchem-2386	11	1	computational	computational	ADJ
eurjchem-2386	11	2	studies	study	NOUN
eurjchem-2386	11	3	were	be	AUX
eurjchem-2386	11	4	performed	perform	VERB
eurjchem-2386	11	5	using	use	VERB
eurjchem-2386	11	6	density	density	NOUN
eurjchem-2386	11	7	functional	functional	ADJ
eurjchem-2386	11	8	theory	theory	NOUN
eurjchem-2386	11	9	(	(	PUNCT
eurjchem-2386	11	10	dft	dft	NOUN
eurjchem-2386	11	11	)	)	PUNCT
eurjchem-2386	11	12	and	and	CCONJ
eurjchem-2386	11	13	hartree	hartree	ADV
eurjchem-2386	11	14	-	-	PUNCT
eurjchem-2386	11	15	fock	fock	ADJ
eurjchem-2386	11	16	(	(	PUNCT
eurjchem-2386	11	17	hf	hf	ADJ
eurjchem-2386	11	18	)	)	PUNCT
eurjchem-2386	11	19	methods	method	NOUN
eurjchem-2386	11	20	.	.	PUNCT
eurjchem-2386	12	1	the	the	DET
eurjchem-2386	12	2	optimized	optimize	VERB
eurjchem-2386	12	3	geometry	geometry	NOUN
eurjchem-2386	12	4	obtained	obtain	VERB
eurjchem-2386	12	5	from	from	ADP
eurjchem-2386	12	6	dft	dft	PROPN
eurjchem-2386	12	7	and	and	CCONJ
eurjchem-2386	12	8	hf	hf	NOUN
eurjchem-2386	12	9	in	in	ADP
eurjchem-2386	12	10	the	the	DET
eurjchem-2386	12	11	gas	gas	NOUN
eurjchem-2386	12	12	phase	phase	NOUN
eurjchem-2386	12	13	was	be	AUX
eurjchem-2386	12	14	compared	compare	VERB
eurjchem-2386	12	15	with	with	ADP
eurjchem-2386	12	16	solid	solid	ADJ
eurjchem-2386	12	17	-	-	PUNCT
eurjchem-2386	12	18	phase	phase	NOUN
eurjchem-2386	12	19	experimental	experimental	ADJ
eurjchem-2386	12	20	data	datum	NOUN
eurjchem-2386	12	21	retrieved	retrieve	VERB
eurjchem-2386	12	22	from	from	ADP
eurjchem-2386	12	23	single	single	ADJ
eurjchem-2386	12	24	-	-	PUNCT
eurjchem-2386	12	25	crystal	crystal	NOUN
eurjchem-2386	12	26	x	x	ADJ
eurjchem-2386	12	27	-	-	NOUN
eurjchem-2386	12	28	ray	ray	NOUN
eurjchem-2386	12	29	diffraction	diffraction	NOUN
eurjchem-2386	12	30	results	result	NOUN
eurjchem-2386	12	31	.	.	PUNCT
eurjchem-2386	13	1	frontier	frontier	NOUN
eurjchem-2386	13	2	molecular	molecular	ADJ
eurjchem-2386	13	3	orbitals	orbital	NOUN
eurjchem-2386	13	4	,	,	PUNCT
eurjchem-2386	13	5	such	such	ADJ
eurjchem-2386	13	6	as	as	ADP
eurjchem-2386	13	7	the	the	DET
eurjchem-2386	13	8	homo	homo	NOUN
eurjchem-2386	13	9	/	/	SYM
eurjchem-2386	13	10	lumo	lumo	NOUN
eurjchem-2386	13	11	energy	energy	NOUN
eurjchem-2386	13	12	gap	gap	NOUN
eurjchem-2386	13	13	,	,	PUNCT
eurjchem-2386	13	14	the	the	DET
eurjchem-2386	13	15	molecular	molecular	ADJ
eurjchem-2386	13	16	electrostatic	electrostatic	ADJ
eurjchem-2386	13	17	potential	potential	NOUN
eurjchem-2386	13	18	,	,	PUNCT
eurjchem-2386	13	19	and	and	CCONJ
eurjchem-2386	13	20	mulliken	mulliken	ADJ
eurjchem-2386	13	21	atomic	atomic	ADJ
eurjchem-2386	13	22	charges	charge	NOUN
eurjchem-2386	13	23	,	,	PUNCT
eurjchem-2386	13	24	have	have	AUX
eurjchem-2386	13	25	been	be	AUX
eurjchem-2386	13	26	investigated	investigate	VERB
eurjchem-2386	13	27	.	.	PUNCT
eurjchem-2386	14	1	the	the	DET
eurjchem-2386	14	2	homo	homo	NOUN
eurjchem-2386	14	3	lumo	lumo	NOUN
eurjchem-2386	14	4	energy	energy	NOUN
eurjchem-2386	14	5	gap	gap	NOUN
eurjchem-2386	14	6	of	of	ADP
eurjchem-2386	14	7	3.97	3.97	NUM
eurjchem-2386	14	8	ev	ev	NOUN
eurjchem-2386	14	9	indicates	indicate	VERB
eurjchem-2386	14	10	that	that	SCONJ
eurjchem-2386	14	11	the	the	DET
eurjchem-2386	14	12	molecule	molecule	NOUN
eurjchem-2386	14	13	is	be	AUX
eurjchem-2386	14	14	soft	soft	ADJ
eurjchem-2386	14	15	and	and	CCONJ
eurjchem-2386	14	16	highly	highly	ADV
eurjchem-2386	14	17	reactive	reactive	ADJ
eurjchem-2386	14	18	.	.	PUNCT
eurjchem-2386	15	1	the	the	DET
eurjchem-2386	15	2	hirshfeld	hirshfeld	PROPN
eurjchem-2386	15	3	surface	surface	NOUN
eurjchem-2386	15	4	analysis	analysis	NOUN
eurjchem-2386	15	5	and	and	CCONJ
eurjchem-2386	15	6	their	their	PRON
eurjchem-2386	15	7	associated	associated	ADJ
eurjchem-2386	15	8	fingerprint	fingerprint	NOUN
eurjchem-2386	15	9	plots	plot	NOUN
eurjchem-2386	15	10	have	have	AUX
eurjchem-2386	15	11	been	be	AUX
eurjchem-2386	15	12	used	use	VERB
eurjchem-2386	15	13	to	to	PART
eurjchem-2386	15	14	quantitatively	quantitatively	ADV
eurjchem-2386	15	15	validate	validate	VERB
eurjchem-2386	15	16	the	the	DET
eurjchem-2386	15	17	interactions	interaction	NOUN
eurjchem-2386	15	18	.	.	PUNCT
eurjchem-2386	16	1	further	further	ADJ
eurjchem-2386	16	2	insilico	insilico	NOUN
eurjchem-2386	16	3	molecular	molecular	ADJ
eurjchem-2386	16	4	docking	docking	NOUN
eurjchem-2386	16	5	studies	study	NOUN
eurjchem-2386	16	6	have	have	AUX
eurjchem-2386	16	7	been	be	AUX
eurjchem-2386	16	8	performed	perform	VERB
eurjchem-2386	16	9	with	with	ADP
eurjchem-2386	16	10	the	the	DET
eurjchem-2386	16	11	molecular	molecular	ADJ
eurjchem-2386	16	12	target	target	NOUN
eurjchem-2386	16	13	type	type	NOUN
eurjchem-2386	16	14	-	-	PUNCT
eurjchem-2386	16	15	ii	ii	NOUN
eurjchem-2386	16	16	topoisomerase	topoisomerase	NOUN
eurjchem-2386	16	17	(	(	PUNCT
eurjchem-2386	16	18	pdb	pdb	PROPN
eurjchem-2386	16	19	i	i	PROPN
eurjchem-2386	16	20	d	d	PROPN
eurjchem-2386	16	21	:	:	PUNCT
eurjchem-2386	16	22	1jij	1jij	NUM
eurjchem-2386	16	23	)	)	PUNCT
eurjchem-2386	16	24	and	and	CCONJ
eurjchem-2386	16	25	their	their	PRON
eurjchem-2386	16	26	results	result	NOUN
eurjchem-2386	16	27	suggest	suggest	VERB
eurjchem-2386	16	28	that	that	SCONJ
eurjchem-2386	16	29	4-(tert	4-(tert	NUM
eurjchem-2386	16	30	-	-	PUNCT
eurjchem-2386	16	31	butyl)-4	butyl)-4	PROPN
eurjchem-2386	16	32	-	-	PUNCT
eurjchem-2386	16	33	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	16	34	-	-	PUNCT
eurjchem-2386	16	35	biphenyl	biphenyl	NOUN
eurjchem-2386	16	36	could	could	AUX
eurjchem-2386	16	37	be	be	AUX
eurjchem-2386	16	38	considered	consider	VERB
eurjchem-2386	16	39	an	an	DET
eurjchem-2386	16	40	anticancer	anticancer	NOUN
eurjchem-2386	16	41	drug	drug	NOUN
eurjchem-2386	16	42	.	.	PUNCT
eurjchem-2386	17	1	x	x	X
eurjchem-2386	17	2	-	-	PUNCT
eurjchem-2386	17	3	ray	ray	NOUN
eurjchem-2386	17	4	diffraction	diffraction	NOUN
eurjchem-2386	17	5	molecular	molecular	ADJ
eurjchem-2386	17	6	docking	dock	VERB
eurjchem-2386	17	7	hartree	hartree	ADV
eurjchem-2386	17	8	-	-	PUNCT
eurjchem-2386	17	9	fock	fock	ADJ
eurjchem-2386	17	10	method	method	ADJ
eurjchem-2386	17	11	single	single	ADJ
eurjchem-2386	17	12	crystal	crystal	NOUN
eurjchem-2386	17	13	structure	structure	NOUN
eurjchem-2386	17	14	density	density	NOUN
eurjchem-2386	17	15	functional	functional	ADJ
eurjchem-2386	17	16	theory	theory	NOUN
eurjchem-2386	17	17	hirshfeld	hirshfeld	VERB
eurjchem-2386	17	18	surface	surface	NOUN
eurjchem-2386	17	19	analysis	analysis	NOUN
eurjchem-2386	17	20	cite	cite	VERB
eurjchem-2386	17	21	this	this	PRON
eurjchem-2386	17	22	:	:	PUNCT
eurjchem-2386	17	23	eur	eur	PROPN
eurjchem-2386	17	24	.	.	PUNCT
eurjchem-2386	18	1	j.	j.	PROPN
eurjchem-2386	18	2	chem	chem	PROPN
eurjchem-2386	18	3	.	.	PUNCT
eurjchem-2386	19	1	2023	2023	NUM
eurjchem-2386	19	2	,	,	PUNCT
eurjchem-2386	19	3	14(1	14(1	NUM
eurjchem-2386	19	4	)	)	PUNCT
eurjchem-2386	19	5	,	,	PUNCT
eurjchem-2386	19	6	90	90	NUM
eurjchem-2386	19	7	-	-	SYM
eurjchem-2386	19	8	98	98	NUM
eurjchem-2386	19	9	journal	journal	NOUN
eurjchem-2386	19	10	website	website	NOUN
eurjchem-2386	19	11	:	:	PUNCT
eurjchem-2386	19	12	www.eurjchem.com	www.eurjchem.com	X
eurjchem-2386	19	13	1	1	X
eurjchem-2386	19	14	.	.	X
eurjchem-2386	19	15	introduction	introduction	NOUN
eurjchem-2386	19	16	biphenyls	biphenyls	NOUN
eurjchem-2386	19	17	are	be	AUX
eurjchem-2386	19	18	an	an	DET
eurjchem-2386	19	19	important	important	ADJ
eurjchem-2386	19	20	aromatic	aromatic	ADJ
eurjchem-2386	19	21	hydrocarbon	hydrocarbon	NOUN
eurjchem-2386	19	22	that	that	PRON
eurjchem-2386	19	23	serves	serve	VERB
eurjchem-2386	19	24	as	as	ADP
eurjchem-2386	19	25	an	an	DET
eurjchem-2386	19	26	important	important	ADJ
eurjchem-2386	19	27	structural	structural	ADJ
eurjchem-2386	19	28	analogue	analogue	NOUN
eurjchem-2386	19	29	and	and	CCONJ
eurjchem-2386	19	30	are	be	AUX
eurjchem-2386	19	31	widely	widely	ADV
eurjchem-2386	19	32	used	use	VERB
eurjchem-2386	19	33	in	in	ADP
eurjchem-2386	19	34	the	the	DET
eurjchem-2386	19	35	synthesis	synthesis	NOUN
eurjchem-2386	19	36	of	of	ADP
eurjchem-2386	19	37	various	various	ADJ
eurjchem-2386	19	38	compounds	compound	NOUN
eurjchem-2386	19	39	[	[	X
eurjchem-2386	19	40	1	1	NUM
eurjchem-2386	19	41	]	]	PUNCT
eurjchem-2386	19	42	.	.	PUNCT
eurjchem-2386	20	1	biphenyls	biphenyls	NOUN
eurjchem-2386	20	2	and	and	CCONJ
eurjchem-2386	20	3	their	their	PRON
eurjchem-2386	20	4	derivatives	derivative	NOUN
eurjchem-2386	20	5	are	be	AUX
eurjchem-2386	20	6	well	well	ADV
eurjchem-2386	20	7	-	-	PUNCT
eurjchem-2386	20	8	known	know	VERB
eurjchem-2386	20	9	and	and	CCONJ
eurjchem-2386	20	10	are	be	AUX
eurjchem-2386	20	11	more	more	ADV
eurjchem-2386	20	12	widely	widely	ADV
eurjchem-2386	20	13	studied	study	VERB
eurjchem-2386	20	14	because	because	SCONJ
eurjchem-2386	20	15	of	of	ADP
eurjchem-2386	20	16	their	their	PRON
eurjchem-2386	20	17	many	many	ADJ
eurjchem-2386	20	18	chemical	chemical	ADJ
eurjchem-2386	20	19	and	and	CCONJ
eurjchem-2386	20	20	biological	biological	ADJ
eurjchem-2386	20	21	properties	property	NOUN
eurjchem-2386	20	22	.	.	PUNCT
eurjchem-2386	21	1	in	in	ADP
eurjchem-2386	21	2	the	the	DET
eurjchem-2386	21	3	uv	uv	NOUN
eurjchem-2386	21	4	region	region	NOUN
eurjchem-2386	21	5	,	,	PUNCT
eurjchem-2386	21	6	they	they	PRON
eurjchem-2386	21	7	exhibit	exhibit	VERB
eurjchem-2386	21	8	strong	strong	ADJ
eurjchem-2386	21	9	absorption	absorption	NOUN
eurjchem-2386	21	10	but	but	CCONJ
eurjchem-2386	21	11	only	only	ADV
eurjchem-2386	21	12	weak	weak	ADJ
eurjchem-2386	21	13	fluorescence	fluorescence	NOUN
eurjchem-2386	21	14	[	[	X
eurjchem-2386	21	15	2	2	NUM
eurjchem-2386	21	16	]	]	PUNCT
eurjchem-2386	21	17	.	.	PUNCT
eurjchem-2386	22	1	it	it	PRON
eurjchem-2386	22	2	serves	serve	VERB
eurjchem-2386	22	3	as	as	ADP
eurjchem-2386	22	4	a	a	DET
eurjchem-2386	22	5	central	central	ADJ
eurjchem-2386	22	6	building	building	NOUN
eurjchem-2386	22	7	block	block	NOUN
eurjchem-2386	22	8	for	for	ADP
eurjchem-2386	22	9	basic	basic	ADJ
eurjchem-2386	22	10	liquid	liquid	ADJ
eurjchem-2386	22	11	crystal	crystal	NOUN
eurjchem-2386	22	12	and	and	CCONJ
eurjchem-2386	22	13	fluorescent	fluorescent	ADJ
eurjchem-2386	22	14	layers	layer	NOUN
eurjchem-2386	22	15	in	in	ADP
eurjchem-2386	22	16	oleds	oled	NOUN
eurjchem-2386	22	17	[	[	X
eurjchem-2386	22	18	3,4	3,4	NUM
eurjchem-2386	22	19	]	]	PUNCT
eurjchem-2386	22	20	.	.	PUNCT
eurjchem-2386	23	1	the	the	DET
eurjchem-2386	23	2	ability	ability	NOUN
eurjchem-2386	23	3	of	of	ADP
eurjchem-2386	23	4	biphenyls	biphenyls	NOUN
eurjchem-2386	23	5	to	to	PART
eurjchem-2386	23	6	undergo	undergo	VERB
eurjchem-2386	23	7	chemical	chemical	ADJ
eurjchem-2386	23	8	changes	change	NOUN
eurjchem-2386	23	9	to	to	PART
eurjchem-2386	23	10	form	form	VERB
eurjchem-2386	23	11	substituted	substitute	VERB
eurjchem-2386	23	12	biphenyls	biphenyls	NOUN
eurjchem-2386	23	13	has	have	VERB
eurjchem-2386	23	14	many	many	ADJ
eurjchem-2386	23	15	biological	biological	ADJ
eurjchem-2386	23	16	and	and	CCONJ
eurjchem-2386	23	17	pharmaceutical	pharmaceutical	NOUN
eurjchem-2386	23	18	applications	application	NOUN
eurjchem-2386	23	19	,	,	PUNCT
eurjchem-2386	23	20	including	include	VERB
eurjchem-2386	23	21	anti	anti	ADJ
eurjchem-2386	23	22	-	-	ADJ
eurjchem-2386	23	23	inflammatory	inflammatory	ADJ
eurjchem-2386	23	24	,	,	PUNCT
eurjchem-2386	23	25	antimicrobial	antimicrobial	ADJ
eurjchem-2386	23	26	,	,	PUNCT
eurjchem-2386	23	27	antifungal	antifungal	ADJ
eurjchem-2386	23	28	,	,	PUNCT
eurjchem-2386	23	29	antidiabetic	antidiabetic	ADJ
eurjchem-2386	23	30	,	,	PUNCT
eurjchem-2386	23	31	anti	anti	ADJ
eurjchem-2386	23	32	-	-	ADJ
eurjchem-2386	23	33	tumor	tumor	ADJ
eurjchem-2386	23	34	,	,	PUNCT
eurjchem-2386	23	35	and	and	CCONJ
eurjchem-2386	23	36	anticancer	anticancer	NOUN
eurjchem-2386	23	37	properties	property	NOUN
eurjchem-2386	23	38	[	[	X
eurjchem-2386	23	39	5	5	NUM
eurjchem-2386	23	40	-	-	SYM
eurjchem-2386	23	41	9	9	NUM
eurjchem-2386	23	42	]	]	PUNCT
eurjchem-2386	23	43	.	.	PUNCT
eurjchem-2386	24	1	the	the	DET
eurjchem-2386	24	2	search	search	NOUN
eurjchem-2386	24	3	for	for	ADP
eurjchem-2386	24	4	new	new	ADJ
eurjchem-2386	24	5	and	and	CCONJ
eurjchem-2386	24	6	efficient	efficient	ADJ
eurjchem-2386	24	7	pharmaceuticals	pharmaceutical	NOUN
eurjchem-2386	24	8	is	be	AUX
eurjchem-2386	24	9	a	a	DET
eurjchem-2386	24	10	constant	constant	ADJ
eurjchem-2386	24	11	struggle	struggle	NOUN
eurjchem-2386	24	12	for	for	ADP
eurjchem-2386	24	13	medicinal	medicinal	ADJ
eurjchem-2386	24	14	chemists	chemist	NOUN
eurjchem-2386	24	15	,	,	PUNCT
eurjchem-2386	24	16	in	in	ADP
eurjchem-2386	24	17	view	view	NOUN
eurjchem-2386	24	18	of	of	ADP
eurjchem-2386	24	19	the	the	DET
eurjchem-2386	24	20	fact	fact	NOUN
eurjchem-2386	24	21	that	that	SCONJ
eurjchem-2386	24	22	the	the	DET
eurjchem-2386	24	23	new	new	ADJ
eurjchem-2386	24	24	compounds	compound	NOUN
eurjchem-2386	24	25	synthesized	synthesize	VERB
eurjchem-2386	24	26	by	by	ADP
eurjchem-2386	24	27	various	various	ADJ
eurjchem-2386	24	28	standard	standard	ADJ
eurjchem-2386	24	29	methods	method	NOUN
eurjchem-2386	24	30	should	should	AUX
eurjchem-2386	24	31	be	be	AUX
eurjchem-2386	24	32	safe	safe	ADJ
eurjchem-2386	24	33	,	,	PUNCT
eurjchem-2386	24	34	effective	effective	ADJ
eurjchem-2386	24	35	,	,	PUNCT
eurjchem-2386	24	36	and	and	CCONJ
eurjchem-2386	24	37	have	have	VERB
eurjchem-2386	24	38	fewer	few	ADJ
eurjchem-2386	24	39	side	side	ADJ
eurjchem-2386	24	40	effects	effect	NOUN
eurjchem-2386	24	41	.	.	PUNCT
eurjchem-2386	25	1	some	some	DET
eurjchem-2386	25	2	functional	functional	ADJ
eurjchem-2386	25	3	groups	group	NOUN
eurjchem-2386	25	4	,	,	PUNCT
eurjchem-2386	25	5	viz	viz	PROPN
eurjchem-2386	25	6	.	.	PUNCT
eurjchem-2386	26	1	-no2	-no2	PROPN
eurjchem-2386	26	2	is	be	AUX
eurjchem-2386	26	3	an	an	DET
eurjchem-2386	26	4	efficient	efficient	ADJ
eurjchem-2386	26	5	scaffold	scaffold	NOUN
eurjchem-2386	26	6	for	for	ADP
eurjchem-2386	26	7	bioactive	bioactive	ADJ
eurjchem-2386	26	8	molecules	molecule	NOUN
eurjchem-2386	26	9	that	that	PRON
eurjchem-2386	26	10	have	have	VERB
eurjchem-2386	26	11	a	a	DET
eurjchem-2386	26	12	wide	wide	ADJ
eurjchem-2386	26	13	spectrum	spectrum	NOUN
eurjchem-2386	26	14	of	of	ADP
eurjchem-2386	26	15	activities	activity	NOUN
eurjchem-2386	26	16	[	[	X
eurjchem-2386	26	17	10	10	NUM
eurjchem-2386	26	18	-	-	SYM
eurjchem-2386	26	19	16	16	NUM
eurjchem-2386	26	20	]	]	PUNCT
eurjchem-2386	26	21	.	.	PUNCT
eurjchem-2386	27	1	the	the	DET
eurjchem-2386	27	2	tert	tert	NOUN
eurjchem-2386	27	3	-	-	PUNCT
eurjchem-2386	27	4	butyl	butyl	NOUN
eurjchem-2386	27	5	group	group	NOUN
eurjchem-2386	27	6	is	be	AUX
eurjchem-2386	27	7	a	a	DET
eurjchem-2386	27	8	common	common	ADJ
eurjchem-2386	27	9	group	group	NOUN
eurjchem-2386	27	10	present	present	ADJ
eurjchem-2386	27	11	in	in	ADP
eurjchem-2386	27	12	many	many	ADJ
eurjchem-2386	27	13	drugs	drug	NOUN
eurjchem-2386	27	14	across	across	ADP
eurjchem-2386	27	15	different	different	ADJ
eurjchem-2386	27	16	therapeutic	therapeutic	ADJ
eurjchem-2386	27	17	classes	class	NOUN
eurjchem-2386	27	18	.	.	PUNCT
eurjchem-2386	28	1	despite	despite	SCONJ
eurjchem-2386	28	2	its	its	PRON
eurjchem-2386	28	3	simple	simple	ADJ
eurjchem-2386	28	4	bulky	bulky	ADJ
eurjchem-2386	28	5	structure	structure	NOUN
eurjchem-2386	28	6	,	,	PUNCT
eurjchem-2386	28	7	tert	tert	NOUN
eurjchem-2386	28	8	-	-	PUNCT
eurjchem-2386	28	9	butyl	butyl	NOUN
eurjchem-2386	28	10	groups	group	NOUN
eurjchem-2386	28	11	have	have	VERB
eurjchem-2386	28	12	unique	unique	ADJ
eurjchem-2386	28	13	properties	property	NOUN
eurjchem-2386	28	14	and	and	CCONJ
eurjchem-2386	28	15	can	can	AUX
eurjchem-2386	28	16	serve	serve	VERB
eurjchem-2386	28	17	to	to	PART
eurjchem-2386	28	18	change	change	VERB
eurjchem-2386	28	19	or	or	CCONJ
eurjchem-2386	28	20	increase	increase	VERB
eurjchem-2386	28	21	specificity	specificity	NOUN
eurjchem-2386	28	22	,	,	PUNCT
eurjchem-2386	28	23	or	or	CCONJ
eurjchem-2386	28	24	act	act	VERB
eurjchem-2386	28	25	as	as	ADP
eurjchem-2386	28	26	steric	steric	ADJ
eurjchem-2386	28	27	shields	shield	NOUN
eurjchem-2386	28	28	to	to	PART
eurjchem-2386	28	29	increase	increase	VERB
eurjchem-2386	28	30	the	the	DET
eurjchem-2386	28	31	stability	stability	NOUN
eurjchem-2386	28	32	of	of	ADP
eurjchem-2386	28	33	compounds	compound	NOUN
eurjchem-2386	28	34	containing	contain	VERB
eurjchem-2386	28	35	chemically	chemically	ADV
eurjchem-2386	28	36	or	or	CCONJ
eurjchem-2386	28	37	enzymatically	enzymatically	ADV
eurjchem-2386	28	38	susceptible	susceptible	ADJ
eurjchem-2386	28	39	groups	group	NOUN
eurjchem-2386	28	40	[	[	X
eurjchem-2386	28	41	17	17	NUM
eurjchem-2386	28	42	]	]	PUNCT
eurjchem-2386	28	43	.	.	PUNCT
eurjchem-2386	29	1	therefore	therefore	ADV
eurjchem-2386	29	2	,	,	PUNCT
eurjchem-2386	29	3	a	a	DET
eurjchem-2386	29	4	biphenyl	biphenyl	NOUN
eurjchem-2386	29	5	having	have	VERB
eurjchem-2386	29	6	-no2	-no2	NUM
eurjchem-2386	29	7	and	and	CCONJ
eurjchem-2386	29	8	tert	tert	NOUN
eurjchem-2386	29	9	-	-	PUNCT
eurjchem-2386	29	10	butyl	butyl	NOUN
eurjchem-2386	29	11	group	group	NOUN
eurjchem-2386	29	12	has	have	AUX
eurjchem-2386	29	13	been	be	AUX
eurjchem-2386	29	14	undertaken	undertake	VERB
eurjchem-2386	29	15	for	for	ADP
eurjchem-2386	29	16	the	the	DET
eurjchem-2386	29	17	synthesis	synthesis	NOUN
eurjchem-2386	29	18	and	and	CCONJ
eurjchem-2386	29	19	structural	structural	ADJ
eurjchem-2386	29	20	characterization	characterization	NOUN
eurjchem-2386	29	21	,	,	PUNCT
eurjchem-2386	29	22	so	so	SCONJ
eurjchem-2386	29	23	as	as	SCONJ
eurjchem-2386	29	24	to	to	PART
eurjchem-2386	29	25	know	know	VERB
eurjchem-2386	29	26	about	about	ADP
eurjchem-2386	29	27	their	their	PRON
eurjchem-2386	29	28	possible	possible	ADJ
eurjchem-2386	29	29	biological	biological	ADJ
eurjchem-2386	29	30	activities	activity	NOUN
eurjchem-2386	29	31	and	and	CCONJ
eurjchem-2386	29	32	some	some	DET
eurjchem-2386	29	33	other	other	ADJ
eurjchem-2386	29	34	important	important	ADJ
eurjchem-2386	29	35	findings	finding	NOUN
eurjchem-2386	29	36	.	.	PUNCT
eurjchem-2386	30	1	the	the	DET
eurjchem-2386	30	2	4-(tert	4-(tert	NUM
eurjchem-2386	30	3	-	-	PUNCT
eurjchem-2386	30	4	butyl)-4	butyl)-4	PROPN
eurjchem-2386	30	5	-	-	PUNCT
eurjchem-2386	30	6	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	30	7	-	-	PUNCT
eurjchem-2386	30	8	biphenyl	biphenyl	NOUN
eurjchem-2386	30	9	(	(	PUNCT
eurjchem-2386	30	10	4	4	NUM
eurjchem-2386	30	11	-	-	PUNCT
eurjchem-2386	30	12	tbnb	tbnb	NOUN
eurjchem-2386	30	13	)	)	PUNCT
eurjchem-2386	30	14	compound	compound	NOUN
eurjchem-2386	30	15	has	have	AUX
eurjchem-2386	30	16	been	be	AUX
eurjchem-2386	30	17	synthesized	synthesize	VERB
eurjchem-2386	30	18	and	and	CCONJ
eurjchem-2386	30	19	its	its	PRON
eurjchem-2386	30	20	structure	structure	NOUN
eurjchem-2386	30	21	has	have	AUX
eurjchem-2386	30	22	been	be	AUX
eurjchem-2386	30	23	characterized	characterize	VERB
eurjchem-2386	30	24	using	use	VERB
eurjchem-2386	30	25	ft	ft	PROPN
eurjchem-2386	30	26	-	-	PUNCT
eurjchem-2386	30	27	ir	ir	PROPN
eurjchem-2386	30	28	,	,	PUNCT
eurjchem-2386	30	29	1h	1h	NUM
eurjchem-2386	30	30	nmr	nmr	NOUN
eurjchem-2386	30	31	and	and	CCONJ
eurjchem-2386	30	32	13c	13c	NOUN
eurjchem-2386	30	33	nmr	nmr	NOUN
eurjchem-2386	30	34	techniques	technique	NOUN
eurjchem-2386	30	35	.	.	PUNCT
eurjchem-2386	31	1	the	the	DET
eurjchem-2386	31	2	chemical	chemical	NOUN
eurjchem-2386	31	3	structure	structure	NOUN
eurjchem-2386	31	4	was	be	AUX
eurjchem-2386	31	5	validated	validate	VERB
eurjchem-2386	31	6	by	by	ADP
eurjchem-2386	31	7	the	the	DET
eurjchem-2386	31	8	single	single	ADJ
eurjchem-2386	31	9	-	-	PUNCT
eurjchem-2386	31	10	crystal	crystal	NOUN
eurjchem-2386	31	11	xray	xray	PROPN
eurjchem-2386	31	12	diffraction	diffraction	NOUN
eurjchem-2386	31	13	method	method	NOUN
eurjchem-2386	31	14	,	,	PUNCT
eurjchem-2386	31	15	and	and	CCONJ
eurjchem-2386	31	16	an	an	DET
eurjchem-2386	31	17	optimized	optimize	VERB
eurjchem-2386	31	18	structure	structure	NOUN
eurjchem-2386	31	19	was	be	AUX
eurjchem-2386	31	20	obtained	obtain	VERB
eurjchem-2386	31	21	using	use	VERB
eurjchem-2386	31	22	dft	dft	PROPN
eurjchem-2386	31	23	and	and	CCONJ
eurjchem-2386	31	24	hartree	hartree	ADV
eurjchem-2386	31	25	-	-	PUNCT
eurjchem-2386	31	26	fock	fock	ADJ
eurjchem-2386	31	27	(	(	PUNCT
eurjchem-2386	31	28	hf	hf	NOUN
eurjchem-2386	31	29	)	)	PUNCT
eurjchem-2386	31	30	approaches	approach	NOUN
eurjchem-2386	31	31	.	.	PUNCT
eurjchem-2386	32	1	a	a	DET
eurjchem-2386	32	2	wide	wide	ADJ
eurjchem-2386	32	3	range	range	NOUN
eurjchem-2386	32	4	of	of	ADP
eurjchem-2386	32	5	calculations	calculation	NOUN
eurjchem-2386	32	6	using	use	VERB
eurjchem-2386	32	7	dft	dft	PROPN
eurjchem-2386	32	8	helps	help	VERB
eurjchem-2386	32	9	develop	develop	VERB
eurjchem-2386	32	10	a	a	DET
eurjchem-2386	32	11	close	close	ADJ
eurjchem-2386	32	12	relationship	relationship	NOUN
eurjchem-2386	32	13	between	between	ADP
eurjchem-2386	32	14	theoretical	theoretical	ADJ
eurjchem-2386	32	15	and	and	CCONJ
eurjchem-2386	32	16	experimental	experimental	ADJ
eurjchem-2386	32	17	data	datum	NOUN
eurjchem-2386	32	18	by	by	ADP
eurjchem-2386	32	19	giving	give	VERB
eurjchem-2386	32	20	clues	clue	NOUN
eurjchem-2386	32	21	related	relate	VERB
eurjchem-2386	32	22	to	to	ADP
eurjchem-2386	32	23	molecular	molecular	ADJ
eurjchem-2386	32	24	geometry	geometry	NOUN
eurjchem-2386	32	25	,	,	PUNCT
eurjchem-2386	32	26	electrical	electrical	ADJ
eurjchem-2386	32	27	,	,	PUNCT
eurjchem-2386	32	28	and	and	CCONJ
eurjchem-2386	32	29	spectroscopic	spectroscopic	ADJ
eurjchem-2386	32	30	properties	property	NOUN
eurjchem-2386	32	31	[	[	X
eurjchem-2386	32	32	18	18	NUM
eurjchem-2386	32	33	]	]	PUNCT
eurjchem-2386	32	34	.	.	PUNCT
eurjchem-2386	33	1	theoretical	theoretical	ADJ
eurjchem-2386	33	2	computational	computational	ADJ
eurjchem-2386	33	3	techniques	technique	NOUN
eurjchem-2386	33	4	have	have	AUX
eurjchem-2386	33	5	become	become	VERB
eurjchem-2386	33	6	very	very	ADV
eurjchem-2386	33	7	reliable	reliable	ADJ
eurjchem-2386	33	8	in	in	ADP
eurjchem-2386	33	9	predicting	predict	VERB
eurjchem-2386	33	10	the	the	DET
eurjchem-2386	33	11	properties	property	NOUN
eurjchem-2386	33	12	of	of	ADP
eurjchem-2386	33	13	molecules	molecule	NOUN
eurjchem-2386	33	14	with	with	ADP
eurjchem-2386	33	15	great	great	ADJ
eurjchem-2386	33	16	precision	precision	NOUN
eurjchem-2386	33	17	[	[	X
eurjchem-2386	33	18	19	19	NUM
eurjchem-2386	33	19	-	-	SYM
eurjchem-2386	33	20	21	21	NUM
eurjchem-2386	33	21	]	]	PUNCT
eurjchem-2386	33	22	.	.	PUNCT
eurjchem-2386	34	1	abstract	abstract	ADJ
eurjchem-2386	34	2	research	research	NOUN
eurjchem-2386	34	3	article	article	NOUN
eurjchem-2386	34	4	keywords	keyword	VERB
eurjchem-2386	34	5	https://dx.doi.org/10.5155/eurjchem.14.1.90-98.2386	https://dx.doi.org/10.5155/eurjchem.14.1.90-98.2386	PROPN
eurjchem-2386	34	6	https://www.eurjchem.com/	https://www.eurjchem.com/	ADJ
eurjchem-2386	34	7	https://dx.doi.org/10.5155/eurjchem.14.1.90-98.2386	https://dx.doi.org/10.5155/eurjchem.14.1.90-98.2386	PROPN
eurjchem-2386	34	8	mailto:rkant.ju@gmail.com	mailto:rkant.ju@gmail.com	PROPN
eurjchem-2386	34	9	http://www.eurjchem.com/	http://www.eurjchem.com/	NOUN
eurjchem-2386	34	10	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.14.1.90-98.2386&domain=pdf&date_stamp=2023-03-31	https://crossmark.crossref.org/dialog/?doi=10.5155/eurjchem.14.1.90-98.2386&domain=pdf&date_stamp=2023-03-31	PROPN
eurjchem-2386	34	11	kumari	kumari	PROPN
eurjchem-2386	34	12	et	et	PROPN
eurjchem-2386	34	13	al	al	PROPN
eurjchem-2386	34	14	.	.	PUNCT
eurjchem-2386	34	15	/	/	SYM
eurjchem-2386	34	16	european	european	PROPN
eurjchem-2386	34	17	journal	journal	PROPN
eurjchem-2386	34	18	of	of	ADP
eurjchem-2386	34	19	chemistry	chemistry	NOUN
eurjchem-2386	34	20	14	14	NUM
eurjchem-2386	34	21	(	(	PUNCT
eurjchem-2386	34	22	1	1	NUM
eurjchem-2386	34	23	)	)	PUNCT
eurjchem-2386	34	24	(	(	PUNCT
eurjchem-2386	34	25	2023	2023	NUM
eurjchem-2386	34	26	)	)	PUNCT
eurjchem-2386	34	27	90	90	NUM
eurjchem-2386	34	28	-	-	SYM
eurjchem-2386	34	29	98	98	NUM
eurjchem-2386	34	30	91	91	NUM
eurjchem-2386	34	31	2023	2023	NUM
eurjchem-2386	34	32	–	–	PUNCT
eurjchem-2386	34	33	european	european	ADJ
eurjchem-2386	34	34	journal	journal	NOUN
eurjchem-2386	34	35	of	of	ADP
eurjchem-2386	34	36	chemistry	chemistry	NOUN
eurjchem-2386	34	37	–	–	PUNCT
eurjchem-2386	34	38	cc	cc	NOUN
eurjchem-2386	34	39	by	by	ADP
eurjchem-2386	34	40	nc	nc	PROPN
eurjchem-2386	34	41	–	–	PUNCT
eurjchem-2386	34	42	doi	doi	PROPN
eurjchem-2386	34	43	:	:	PUNCT
eurjchem-2386	34	44	10.5155	10.5155	NUM
eurjchem-2386	34	45	/	/	SYM
eurjchem-2386	34	46	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	34	47	-	-	PUNCT
eurjchem-2386	34	48	98.2386	98.2386	NUM
eurjchem-2386	34	49	table	table	NOUN
eurjchem-2386	34	50	1	1	NUM
eurjchem-2386	34	51	.	.	PUNCT
eurjchem-2386	34	52	crystal	crystal	NOUN
eurjchem-2386	34	53	data	datum	NOUN
eurjchem-2386	34	54	and	and	CCONJ
eurjchem-2386	34	55	structure	structure	NOUN
eurjchem-2386	34	56	refinement	refinement	NOUN
eurjchem-2386	34	57	for	for	ADP
eurjchem-2386	34	58	4tbnb	4tbnb	PROPN
eurjchem-2386	34	59	.	.	PUNCT
eurjchem-2386	35	1	ccdc	ccdc	PROPN
eurjchem-2386	35	2	no	no	INTJ
eurjchem-2386	35	3	.	.	PUNCT
eurjchem-2386	36	1	2208826	2208826	NUM
eurjchem-2386	36	2	empirical	empirical	ADJ
eurjchem-2386	36	3	formula	formula	NOUN
eurjchem-2386	36	4	c16h17no2	c16h17no2	PROPN
eurjchem-2386	36	5	formula	formula	NOUN
eurjchem-2386	36	6	weight	weight	NOUN
eurjchem-2386	36	7	(	(	PUNCT
eurjchem-2386	36	8	g	g	NOUN
eurjchem-2386	36	9	/	/	SYM
eurjchem-2386	36	10	mol	mol	NOUN
eurjchem-2386	36	11	)	)	PUNCT
eurjchem-2386	36	12	255.30	255.30	NUM
eurjchem-2386	36	13	temperature	temperature	NOUN
eurjchem-2386	36	14	(	(	PUNCT
eurjchem-2386	36	15	k	k	NOUN
eurjchem-2386	36	16	)	)	PUNCT
eurjchem-2386	36	17	293(2	293(2	NUM
eurjchem-2386	36	18	)	)	PUNCT
eurjchem-2386	36	19	crystal	crystal	NOUN
eurjchem-2386	36	20	system	system	NOUN
eurjchem-2386	36	21	monoclinic	monoclinic	ADJ
eurjchem-2386	36	22	space	space	NOUN
eurjchem-2386	36	23	group	group	NOUN
eurjchem-2386	36	24	p21	p21	PROPN
eurjchem-2386	36	25	/	/	SYM
eurjchem-2386	36	26	n	n	PROPN
eurjchem-2386	36	27	a	a	NOUN
eurjchem-2386	36	28	,	,	PUNCT
eurjchem-2386	36	29	(	(	PUNCT
eurjchem-2386	36	30	å	å	NOUN
eurjchem-2386	36	31	)	)	PUNCT
eurjchem-2386	36	32	6.4478(3	6.4478(3	NUM
eurjchem-2386	36	33	)	)	PUNCT
eurjchem-2386	36	34	b	b	NOUN
eurjchem-2386	36	35	,	,	PUNCT
eurjchem-2386	36	36	(	(	PUNCT
eurjchem-2386	36	37	å	å	NOUN
eurjchem-2386	36	38	)	)	PUNCT
eurjchem-2386	36	39	9.2477(4	9.2477(4	NUM
eurjchem-2386	36	40	)	)	PUNCT
eurjchem-2386	36	41	c	c	NOUN
eurjchem-2386	36	42	,	,	PUNCT
eurjchem-2386	36	43	(	(	PUNCT
eurjchem-2386	36	44	å	å	NOUN
eurjchem-2386	36	45	)	)	PUNCT
eurjchem-2386	36	46	23.4572(9	23.4572(9	NUM
eurjchem-2386	36	47	)	)	PUNCT
eurjchem-2386	36	48	α	α	PROPN
eurjchem-2386	36	49	(	(	PUNCT
eurjchem-2386	36	50	°	°	PROPN
eurjchem-2386	36	51	)	)	PUNCT
eurjchem-2386	36	52	90	90	NUM
eurjchem-2386	36	53	β	β	X
eurjchem-2386	36	54	(	(	PUNCT
eurjchem-2386	36	55	°	°	NOUN
eurjchem-2386	36	56	)	)	PUNCT
eurjchem-2386	36	57	95.114(4	95.114(4	NOUN
eurjchem-2386	36	58	)	)	PUNCT
eurjchem-2386	36	59	γ	γ	PROPN
eurjchem-2386	36	60	(	(	PUNCT
eurjchem-2386	36	61	°	°	PROPN
eurjchem-2386	36	62	)	)	PUNCT
eurjchem-2386	36	63	90	90	NUM
eurjchem-2386	36	64	volume	volume	NOUN
eurjchem-2386	36	65	(	(	PUNCT
eurjchem-2386	36	66	å3	å3	PROPN
eurjchem-2386	36	67	)	)	PUNCT
eurjchem-2386	36	68	1393.11(10	1393.11(10	NUM
eurjchem-2386	36	69	)	)	PUNCT
eurjchem-2386	36	70	z	z	NOUN
eurjchem-2386	36	71	4	4	NUM
eurjchem-2386	36	72	ρcalc	ρcalc	NOUN
eurjchem-2386	36	73	(	(	PUNCT
eurjchem-2386	36	74	g	g	NOUN
eurjchem-2386	36	75	/	/	SYM
eurjchem-2386	36	76	cm3	cm3	NOUN
eurjchem-2386	36	77	)	)	PUNCT
eurjchem-2386	36	78	1.217	1.217	NUM
eurjchem-2386	36	79	μ	μ	NOUN
eurjchem-2386	36	80	(	(	PUNCT
eurjchem-2386	36	81	mm-1	mm-1	PROPN
eurjchem-2386	36	82	)	)	PUNCT
eurjchem-2386	36	83	0.080	0.080	NUM
eurjchem-2386	36	84	f(000	f(000	PROPN
eurjchem-2386	36	85	)	)	PUNCT
eurjchem-2386	36	86	544.0	544.0	NUM
eurjchem-2386	36	87	crystal	crystal	NOUN
eurjchem-2386	36	88	size	size	NOUN
eurjchem-2386	36	89	(	(	PUNCT
eurjchem-2386	36	90	mm3	mm3	PROPN
eurjchem-2386	36	91	)	)	PUNCT
eurjchem-2386	36	92	0.35	0.35	NUM
eurjchem-2386	36	93	×	×	NOUN
eurjchem-2386	36	94	0.1	0.1	NUM
eurjchem-2386	36	95	×	×	NOUN
eurjchem-2386	36	96	0.1	0.1	NUM
eurjchem-2386	36	97	radiation	radiation	NOUN
eurjchem-2386	36	98	mo	mo	NOUN
eurjchem-2386	36	99	kα	kα	PROPN
eurjchem-2386	36	100	(	(	PUNCT
eurjchem-2386	36	101	λ	λ	X
eurjchem-2386	36	102	=	=	SYM
eurjchem-2386	36	103	0.71073	0.71073	NUM
eurjchem-2386	36	104	)	)	PUNCT
eurjchem-2386	36	105	2θ	2θ	NUM
eurjchem-2386	36	106	range	range	VERB
eurjchem-2386	36	107	for	for	ADP
eurjchem-2386	36	108	data	data	NOUN
eurjchem-2386	36	109	collection	collection	NOUN
eurjchem-2386	36	110	(	(	PUNCT
eurjchem-2386	36	111	°	°	ADP
eurjchem-2386	36	112	)	)	PUNCT
eurjchem-2386	36	113	6.428	6.428	NUM
eurjchem-2386	36	114	to	to	ADP
eurjchem-2386	36	115	52.734	52.734	NUM
eurjchem-2386	36	116	index	index	NOUN
eurjchem-2386	36	117	ranges	range	VERB
eurjchem-2386	36	118	-7	-7	X
eurjchem-2386	36	119	≤	≤	NUM
eurjchem-2386	36	120	h	h	NOUN
eurjchem-2386	36	121	≤	≤	NOUN
eurjchem-2386	36	122	8	8	NUM
eurjchem-2386	36	123	,	,	PUNCT
eurjchem-2386	36	124	-11	-11	PUNCT
eurjchem-2386	36	125	≤	≤	NUM
eurjchem-2386	37	1	k	k	X
eurjchem-2386	37	2	≤	≤	NUM
eurjchem-2386	37	3	11	11	NUM
eurjchem-2386	37	4	,	,	PUNCT
eurjchem-2386	37	5	-29	-29	PUNCT
eurjchem-2386	37	6	≤	≤	NUM
eurjchem-2386	37	7	l	l	NOUN
eurjchem-2386	37	8	≤	≤	NUM
eurjchem-2386	37	9	28	28	NUM
eurjchem-2386	37	10	reflections	reflection	NOUN
eurjchem-2386	37	11	collected	collect	VERB
eurjchem-2386	37	12	12104	12104	NUM
eurjchem-2386	37	13	independent	independent	ADJ
eurjchem-2386	37	14	reflections	reflection	NOUN
eurjchem-2386	37	15	2744	2744	NUM
eurjchem-2386	37	16	[	[	X
eurjchem-2386	37	17	rint	rint	NOUN
eurjchem-2386	37	18	=	=	SYM
eurjchem-2386	37	19	0.0328	0.0328	NUM
eurjchem-2386	37	20	,	,	PUNCT
eurjchem-2386	37	21	rsigma	rsigma	ADJ
eurjchem-2386	37	22	=	=	NOUN
eurjchem-2386	37	23	0.0317	0.0317	NUM
eurjchem-2386	37	24	]	]	PUNCT
eurjchem-2386	37	25	data	datum	NOUN
eurjchem-2386	37	26	/	/	SYM
eurjchem-2386	37	27	restraints	restraint	NOUN
eurjchem-2386	37	28	/	/	SYM
eurjchem-2386	37	29	parameters	parameter	NOUN
eurjchem-2386	37	30	2744/0/176	2744/0/176	NOUN
eurjchem-2386	37	31	goodness	goodness	NOUN
eurjchem-2386	37	32	-	-	PUNCT
eurjchem-2386	37	33	of	of	ADP
eurjchem-2386	37	34	-	-	PUNCT
eurjchem-2386	37	35	fit	fit	NOUN
eurjchem-2386	37	36	on	on	ADP
eurjchem-2386	37	37	f2	f2	PROPN
eurjchem-2386	37	38	1.066	1.066	NUM
eurjchem-2386	37	39	final	final	ADJ
eurjchem-2386	37	40	r	r	NOUN
eurjchem-2386	37	41	indexes	index	NOUN
eurjchem-2386	38	1	[	[	X
eurjchem-2386	38	2	i≥2σ	i≥2σ	X
eurjchem-2386	38	3	(	(	PUNCT
eurjchem-2386	38	4	i	i	NOUN
eurjchem-2386	38	5	)	)	PUNCT
eurjchem-2386	38	6	]	]	PUNCT
eurjchem-2386	39	1	r1	r1	NOUN
eurjchem-2386	39	2	=	=	PUNCT
eurjchem-2386	39	3	0.0542	0.0542	NUM
eurjchem-2386	39	4	,	,	PUNCT
eurjchem-2386	39	5	wr2	wr2	PROPN
eurjchem-2386	39	6	=	=	PROPN
eurjchem-2386	40	1	0.1489	0.1489	NUM
eurjchem-2386	40	2	final	final	ADJ
eurjchem-2386	40	3	r	r	NOUN
eurjchem-2386	40	4	indexes	index	NOUN
eurjchem-2386	40	5	[	[	X
eurjchem-2386	40	6	all	all	DET
eurjchem-2386	40	7	data	datum	NOUN
eurjchem-2386	40	8	]	]	PUNCT
eurjchem-2386	40	9	r1	r1	PROPN
eurjchem-2386	40	10	=	=	PUNCT
eurjchem-2386	40	11	0.0919	0.0919	NUM
eurjchem-2386	40	12	,	,	PUNCT
eurjchem-2386	40	13	wr2	wr2	PROPN
eurjchem-2386	40	14	=	=	PROPN
eurjchem-2386	40	15	0.1739	0.1739	NUM
eurjchem-2386	40	16	largest	large	ADJ
eurjchem-2386	40	17	diff	diff	NOUN
eurjchem-2386	40	18	.	.	PUNCT
eurjchem-2386	40	19	peak	peak	PROPN
eurjchem-2386	40	20	/	/	SYM
eurjchem-2386	40	21	hole	hole	NOUN
eurjchem-2386	40	22	(	(	PUNCT
eurjchem-2386	40	23	e.å-3	e.å-3	PROPN
eurjchem-2386	40	24	)	)	PUNCT
eurjchem-2386	40	25	0.28/-0.17	0.28/-0.17	NUM
eurjchem-2386	40	26	figure	figure	NOUN
eurjchem-2386	40	27	1	1	NUM
eurjchem-2386	40	28	.	.	PUNCT
eurjchem-2386	40	29	schematic	schematic	ADJ
eurjchem-2386	40	30	representation	representation	NOUN
eurjchem-2386	40	31	of	of	ADP
eurjchem-2386	40	32	the	the	DET
eurjchem-2386	40	33	synthesis	synthesis	NOUN
eurjchem-2386	40	34	of	of	ADP
eurjchem-2386	40	35	the	the	DET
eurjchem-2386	40	36	compound	compound	NOUN
eurjchem-2386	40	37	4tbnb	4tbnb	PROPN
eurjchem-2386	40	38	.	.	PUNCT
eurjchem-2386	41	1	therefore	therefore	ADV
eurjchem-2386	41	2	,	,	PUNCT
eurjchem-2386	41	3	dft	dft	PROPN
eurjchem-2386	41	4	and	and	CCONJ
eurjchem-2386	41	5	hf	hf	PROPN
eurjchem-2386	41	6	calculations	calculation	NOUN
eurjchem-2386	41	7	have	have	AUX
eurjchem-2386	41	8	been	be	AUX
eurjchem-2386	41	9	used	use	VERB
eurjchem-2386	41	10	to	to	PART
eurjchem-2386	41	11	optimize	optimize	VERB
eurjchem-2386	41	12	the	the	DET
eurjchem-2386	41	13	given	give	VERB
eurjchem-2386	41	14	structure	structure	NOUN
eurjchem-2386	41	15	,	,	PUNCT
eurjchem-2386	41	16	and	and	CCONJ
eurjchem-2386	41	17	their	their	PRON
eurjchem-2386	41	18	optimized	optimize	VERB
eurjchem-2386	41	19	parameters	parameter	NOUN
eurjchem-2386	41	20	(	(	PUNCT
eurjchem-2386	41	21	bond	bond	NOUN
eurjchem-2386	41	22	length	length	NOUN
eurjchem-2386	41	23	and	and	CCONJ
eurjchem-2386	41	24	angles	angle	NOUN
eurjchem-2386	41	25	)	)	PUNCT
eurjchem-2386	41	26	were	be	AUX
eurjchem-2386	41	27	correlated	correlate	VERB
eurjchem-2386	41	28	with	with	ADP
eurjchem-2386	41	29	the	the	DET
eurjchem-2386	41	30	experimental	experimental	ADJ
eurjchem-2386	41	31	x	x	ADJ
eurjchem-2386	41	32	-	-	NOUN
eurjchem-2386	41	33	ray	ray	ADJ
eurjchem-2386	41	34	single	single	ADJ
eurjchem-2386	41	35	-	-	PUNCT
eurjchem-2386	41	36	crystal	crystal	NOUN
eurjchem-2386	41	37	data	datum	NOUN
eurjchem-2386	41	38	.	.	PUNCT
eurjchem-2386	42	1	furthermore	furthermore	ADV
eurjchem-2386	42	2	,	,	PUNCT
eurjchem-2386	42	3	molecular	molecular	ADJ
eurjchem-2386	42	4	docking	docking	NOUN
eurjchem-2386	42	5	simulations	simulation	NOUN
eurjchem-2386	42	6	were	be	AUX
eurjchem-2386	42	7	used	use	VERB
eurjchem-2386	42	8	to	to	PART
eurjchem-2386	42	9	predict	predict	VERB
eurjchem-2386	42	10	the	the	DET
eurjchem-2386	42	11	biological	biological	ADJ
eurjchem-2386	42	12	activity	activity	NOUN
eurjchem-2386	42	13	of	of	ADP
eurjchem-2386	42	14	4tbnb	4tbnb	NUM
eurjchem-2386	42	15	with	with	ADP
eurjchem-2386	42	16	type	type	NOUN
eurjchem-2386	42	17	-	-	PUNCT
eurjchem-2386	42	18	ii	ii	NOUN
eurjchem-2386	42	19	topoisomerase	topoisomerase	NOUN
eurjchem-2386	42	20	(	(	PUNCT
eurjchem-2386	42	21	protein	protein	NOUN
eurjchem-2386	42	22	)	)	PUNCT
eurjchem-2386	42	23	against	against	ADP
eurjchem-2386	42	24	the	the	DET
eurjchem-2386	42	25	anticancer	anticancer	NOUN
eurjchem-2386	42	26	drug	drug	NOUN
eurjchem-2386	42	27	.	.	PUNCT
eurjchem-2386	43	1	type	type	NOUN
eurjchem-2386	43	2	-	-	PUNCT
eurjchem-2386	43	3	ii	ii	NOUN
eurjchem-2386	43	4	topoisomerases	topoisomerase	NOUN
eurjchem-2386	43	5	(	(	PUNCT
eurjchem-2386	43	6	pdb	pdb	PROPN
eurjchem-2386	43	7	i	i	PROPN
eurjchem-2386	43	8	d	d	PROPN
eurjchem-2386	43	9	:	:	PUNCT
eurjchem-2386	43	10	1jij	1jij	NUM
eurjchem-2386	43	11	)	)	PUNCT
eurjchem-2386	43	12	are	be	AUX
eurjchem-2386	43	13	ubiquitous	ubiquitous	ADJ
eurjchem-2386	43	14	enzymes	enzyme	NOUN
eurjchem-2386	43	15	that	that	PRON
eurjchem-2386	43	16	play	play	VERB
eurjchem-2386	43	17	essential	essential	ADJ
eurjchem-2386	43	18	roles	role	NOUN
eurjchem-2386	43	19	in	in	ADP
eurjchem-2386	43	20	a	a	DET
eurjchem-2386	43	21	number	number	NOUN
eurjchem-2386	43	22	of	of	ADP
eurjchem-2386	43	23	critical	critical	ADJ
eurjchem-2386	43	24	dna	dna	NOUN
eurjchem-2386	43	25	processes	process	NOUN
eurjchem-2386	43	26	[	[	X
eurjchem-2386	43	27	22	22	NUM
eurjchem-2386	43	28	]	]	PUNCT
eurjchem-2386	43	29	.	.	PUNCT
eurjchem-2386	44	1	they	they	PRON
eurjchem-2386	44	2	are	be	AUX
eurjchem-2386	44	3	the	the	DET
eurjchem-2386	44	4	cytotoxic	cytotoxic	ADJ
eurjchem-2386	44	5	targets	target	NOUN
eurjchem-2386	44	6	for	for	ADP
eurjchem-2386	44	7	a	a	DET
eurjchem-2386	44	8	number	number	NOUN
eurjchem-2386	44	9	of	of	ADP
eurjchem-2386	44	10	highly	highly	ADV
eurjchem-2386	44	11	successful	successful	ADJ
eurjchem-2386	44	12	anticancer	anticancer	NOUN
eurjchem-2386	44	13	agents	agent	NOUN
eurjchem-2386	44	14	and	and	CCONJ
eurjchem-2386	44	15	represent	represent	VERB
eurjchem-2386	44	16	some	some	PRON
eurjchem-2386	44	17	of	of	ADP
eurjchem-2386	44	18	the	the	DET
eurjchem-2386	44	19	most	most	ADV
eurjchem-2386	44	20	successful	successful	ADJ
eurjchem-2386	44	21	chemotherapeutic	chemotherapeutic	ADJ
eurjchem-2386	44	22	drugs	drug	NOUN
eurjchem-2386	44	23	currently	currently	ADV
eurjchem-2386	44	24	used	use	VERB
eurjchem-2386	44	25	for	for	ADP
eurjchem-2386	44	26	the	the	DET
eurjchem-2386	44	27	treatment	treatment	NOUN
eurjchem-2386	44	28	of	of	ADP
eurjchem-2386	44	29	human	human	ADJ
eurjchem-2386	44	30	malignancies	malignancy	NOUN
eurjchem-2386	44	31	.	.	PUNCT
eurjchem-2386	45	1	despite	despite	SCONJ
eurjchem-2386	45	2	the	the	DET
eurjchem-2386	45	3	significance	significance	NOUN
eurjchem-2386	45	4	of	of	ADP
eurjchem-2386	45	5	topoisomerase	topoisomerase	ADJ
eurjchem-2386	45	6	iiα	iiα	NOUN
eurjchem-2386	45	7	and	and	CCONJ
eurjchem-2386	45	8	iiβ	iiβ	ADJ
eurjchem-2386	45	9	to	to	ADP
eurjchem-2386	45	10	the	the	DET
eurjchem-2386	45	11	survival	survival	NOUN
eurjchem-2386	45	12	of	of	ADP
eurjchem-2386	45	13	human	human	ADJ
eurjchem-2386	45	14	cells	cell	NOUN
eurjchem-2386	45	15	and	and	CCONJ
eurjchem-2386	45	16	the	the	DET
eurjchem-2386	45	17	efficacy	efficacy	NOUN
eurjchem-2386	45	18	of	of	ADP
eurjchem-2386	45	19	cancer	cancer	NOUN
eurjchem-2386	45	20	chemotherapy	chemotherapy	NOUN
eurjchem-2386	45	21	,	,	PUNCT
eurjchem-2386	45	22	considerable	considerable	ADJ
eurjchem-2386	45	23	evidence	evidence	NOUN
eurjchem-2386	45	24	indicates	indicate	VERB
eurjchem-2386	45	25	that	that	SCONJ
eurjchem-2386	45	26	these	these	DET
eurjchem-2386	45	27	enzymes	enzyme	NOUN
eurjchem-2386	45	28	have	have	VERB
eurjchem-2386	45	29	significant	significant	ADJ
eurjchem-2386	45	30	genotoxic	genotoxic	ADJ
eurjchem-2386	45	31	effects	effect	NOUN
eurjchem-2386	45	32	and	and	CCONJ
eurjchem-2386	45	33	can	can	AUX
eurjchem-2386	45	34	trigger	trigger	VERB
eurjchem-2386	45	35	specific	specific	ADJ
eurjchem-2386	45	36	leukemic	leukemic	ADJ
eurjchem-2386	45	37	chromosomal	chromosomal	ADJ
eurjchem-2386	45	38	translocations	translocation	NOUN
eurjchem-2386	45	39	[	[	X
eurjchem-2386	45	40	23	23	NUM
eurjchem-2386	45	41	]	]	SYM
eurjchem-2386	45	42	.	.	PUNCT
eurjchem-2386	46	1	2	2	X
eurjchem-2386	46	2	.	.	X
eurjchem-2386	46	3	experimental	experimental	ADJ
eurjchem-2386	46	4	2.1	2.1	NUM
eurjchem-2386	46	5	.	.	PUNCT
eurjchem-2386	47	1	instrumentation	instrumentation	NOUN
eurjchem-2386	47	2	the	the	DET
eurjchem-2386	47	3	1h	1h	NUM
eurjchem-2386	47	4	nmr	nmr	NOUN
eurjchem-2386	47	5	and	and	CCONJ
eurjchem-2386	47	6	13c	13c	NOUN
eurjchem-2386	47	7	nmr	nmr	NOUN
eurjchem-2386	47	8	spectra	spectra	NOUN
eurjchem-2386	47	9	were	be	AUX
eurjchem-2386	47	10	obtained	obtain	VERB
eurjchem-2386	47	11	using	use	VERB
eurjchem-2386	47	12	a	a	DET
eurjchem-2386	47	13	bruker	bruker	ADJ
eurjchem-2386	47	14	high	high	ADJ
eurjchem-2386	47	15	-	-	PUNCT
eurjchem-2386	47	16	resolution	resolution	NOUN
eurjchem-2386	47	17	nmr	nmr	NOUN
eurjchem-2386	47	18	spectrometer	spectrometer	NOUN
eurjchem-2386	47	19	of	of	ADP
eurjchem-2386	47	20	frequency	frequency	NOUN
eurjchem-2386	47	21	400100	400100	NUM
eurjchem-2386	47	22	mhz	mhz	NOUN
eurjchem-2386	47	23	with	with	ADP
eurjchem-2386	47	24	cdcl3	cdcl3	NOUN
eurjchem-2386	47	25	as	as	ADP
eurjchem-2386	47	26	a	a	DET
eurjchem-2386	47	27	solvent	solvent	NOUN
eurjchem-2386	47	28	.	.	PUNCT
eurjchem-2386	48	1	fourier	fourier	PROPN
eurjchem-2386	48	2	transform	transform	VERB
eurjchem-2386	48	3	infrared	infrared	ADJ
eurjchem-2386	48	4	(	(	PUNCT
eurjchem-2386	48	5	ft	ft	PROPN
eurjchem-2386	48	6	-	-	PUNCT
eurjchem-2386	48	7	ir	ir	NOUN
eurjchem-2386	48	8	)	)	PUNCT
eurjchem-2386	48	9	spectra	spectra	NOUN
eurjchem-2386	48	10	were	be	AUX
eurjchem-2386	48	11	recorded	record	VERB
eurjchem-2386	48	12	in	in	ADP
eurjchem-2386	48	13	the	the	DET
eurjchem-2386	48	14	range	range	NOUN
eurjchem-2386	48	15	of	of	ADP
eurjchem-2386	48	16	400	400	NUM
eurjchem-2386	48	17	-	-	SYM
eurjchem-2386	48	18	4000	4000	NUM
eurjchem-2386	48	19	cm−1	cm−1	NOUN
eurjchem-2386	48	20	on	on	ADP
eurjchem-2386	48	21	a	a	DET
eurjchem-2386	48	22	bruker	bruker	NOUN
eurjchem-2386	48	23	ir	ir	PROPN
eurjchem-2386	48	24	spectrophotometer	spectrophotometer	PROPN
eurjchem-2386	48	25	.	.	PUNCT
eurjchem-2386	49	1	2.2	2.2	NUM
eurjchem-2386	49	2	.	.	PUNCT
eurjchem-2386	49	3	synthesis	synthesis	VERB
eurjchem-2386	49	4	fe3o4	fe3o4	PROPN
eurjchem-2386	49	5	/	/	SYM
eurjchem-2386	49	6	pd	pd	NOUN
eurjchem-2386	49	7	(	(	PUNCT
eurjchem-2386	49	8	10	10	NUM
eurjchem-2386	49	9	mg	mg	NOUN
eurjchem-2386	49	10	)	)	PUNCT
eurjchem-2386	49	11	was	be	AUX
eurjchem-2386	49	12	placed	place	VERB
eurjchem-2386	49	13	in	in	ADP
eurjchem-2386	49	14	a	a	DET
eurjchem-2386	49	15	25	25	NUM
eurjchem-2386	49	16	ml	ml	NOUN
eurjchem-2386	49	17	round	round	ADJ
eurjchem-2386	49	18	bottom	bottom	ADJ
eurjchem-2386	49	19	flask	flask	NOUN
eurjchem-2386	49	20	.	.	PUNCT
eurjchem-2386	50	1	then	then	ADV
eurjchem-2386	50	2	1	1	NUM
eurjchem-2386	50	3	mmol	mmol	NOUN
eurjchem-2386	50	4	of	of	ADP
eurjchem-2386	50	5	1	1	NUM
eurjchem-2386	50	6	-	-	PUNCT
eurjchem-2386	50	7	bromonitrobenzene	bromonitrobenzene	NOUN
eurjchem-2386	50	8	,	,	PUNCT
eurjchem-2386	50	9	1.1	1.1	NUM
eurjchem-2386	50	10	mmol	mmol	NOUN
eurjchem-2386	50	11	of	of	ADP
eurjchem-2386	50	12	4	4	NUM
eurjchem-2386	50	13	-	-	PUNCT
eurjchem-2386	50	14	tertbutyl	tertbutyl	NOUN
eurjchem-2386	50	15	phenylboronic	phenylboronic	ADJ
eurjchem-2386	50	16	acid	acid	NOUN
eurjchem-2386	50	17	,	,	PUNCT
eurjchem-2386	50	18	and	and	CCONJ
eurjchem-2386	50	19	0.276	0.276	NUM
eurjchem-2386	50	20	mg	mg	NOUN
eurjchem-2386	50	21	of	of	ADP
eurjchem-2386	50	22	k2co3	k2co3	ADJ
eurjchem-2386	50	23	(	(	PUNCT
eurjchem-2386	50	24	2	2	NUM
eurjchem-2386	50	25	mmol	mmol	NOUN
eurjchem-2386	50	26	)	)	PUNCT
eurjchem-2386	50	27	in	in	ADP
eurjchem-2386	50	28	3	3	NUM
eurjchem-2386	50	29	ml	ml	NOUN
eurjchem-2386	50	30	of	of	ADP
eurjchem-2386	50	31	water	water	NOUN
eurjchem-2386	50	32	:	:	PUNCT
eurjchem-2386	50	33	ethanol	ethanol	NOUN
eurjchem-2386	50	34	mixture	mixture	NOUN
eurjchem-2386	50	35	(	(	PUNCT
eurjchem-2386	50	36	1:1	1:1	NUM
eurjchem-2386	50	37	)	)	PUNCT
eurjchem-2386	50	38	were	be	AUX
eurjchem-2386	50	39	added	add	VERB
eurjchem-2386	50	40	to	to	ADP
eurjchem-2386	50	41	the	the	DET
eurjchem-2386	50	42	flask	flask	NOUN
eurjchem-2386	50	43	.	.	PUNCT
eurjchem-2386	51	1	the	the	DET
eurjchem-2386	51	2	mixture	mixture	NOUN
eurjchem-2386	51	3	was	be	AUX
eurjchem-2386	51	4	then	then	ADV
eurjchem-2386	51	5	stirred	stir	VERB
eurjchem-2386	51	6	at	at	ADP
eurjchem-2386	51	7	40	40	NUM
eurjchem-2386	51	8	°	°	NOUN
eurjchem-2386	51	9	c	c	NOUN
eurjchem-2386	51	10	.	.	PUNCT
eurjchem-2386	52	1	the	the	DET
eurjchem-2386	52	2	reaction	reaction	NOUN
eurjchem-2386	52	3	was	be	AUX
eurjchem-2386	52	4	monitored	monitor	VERB
eurjchem-2386	52	5	by	by	ADP
eurjchem-2386	52	6	tlc	tlc	PROPN
eurjchem-2386	52	7	.	.	PUNCT
eurjchem-2386	53	1	after	after	SCONJ
eurjchem-2386	53	2	the	the	DET
eurjchem-2386	53	3	reaction	reaction	NOUN
eurjchem-2386	53	4	was	be	AUX
eurjchem-2386	53	5	completed	complete	VERB
eurjchem-2386	53	6	,	,	PUNCT
eurjchem-2386	53	7	5	5	NUM
eurjchem-2386	53	8	ml	ml	NOUN
eurjchem-2386	53	9	of	of	ADP
eurjchem-2386	53	10	ethanol	ethanol	NOUN
eurjchem-2386	53	11	was	be	AUX
eurjchem-2386	53	12	added	add	VERB
eurjchem-2386	53	13	and	and	CCONJ
eurjchem-2386	53	14	the	the	DET
eurjchem-2386	53	15	catalyst	catalyst	NOUN
eurjchem-2386	53	16	was	be	AUX
eurjchem-2386	53	17	removed	remove	VERB
eurjchem-2386	53	18	using	use	VERB
eurjchem-2386	53	19	an	an	DET
eurjchem-2386	53	20	external	external	ADJ
eurjchem-2386	53	21	magnet	magnet	NOUN
eurjchem-2386	53	22	.	.	PUNCT
eurjchem-2386	54	1	in	in	ADP
eurjchem-2386	54	2	addition	addition	NOUN
eurjchem-2386	54	3	,	,	PUNCT
eurjchem-2386	54	4	purification	purification	NOUN
eurjchem-2386	54	5	was	be	AUX
eurjchem-2386	54	6	achieved	achieve	VERB
eurjchem-2386	54	7	by	by	ADP
eurjchem-2386	54	8	simple	simple	ADJ
eurjchem-2386	54	9	recrystallisation	recrystallisation	NOUN
eurjchem-2386	54	10	.	.	PUNCT
eurjchem-2386	55	1	the	the	DET
eurjchem-2386	55	2	4-(tert	4-(tert	NUM
eurjchem-2386	55	3	-	-	PUNCT
eurjchem-2386	55	4	butyl)-4	butyl)-4	PROPN
eurjchem-2386	55	5	-	-	PUNCT
eurjchem-2386	55	6	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	55	7	-	-	PUNCT
eurjchem-2386	55	8	biphenyl	biphenyl	NOUN
eurjchem-2386	55	9	product	product	NOUN
eurjchem-2386	55	10	was	be	AUX
eurjchem-2386	55	11	dissolved	dissolve	VERB
eurjchem-2386	55	12	in	in	ADP
eurjchem-2386	55	13	ethanol	ethanol	NOUN
eurjchem-2386	55	14	and	and	CCONJ
eurjchem-2386	55	15	the	the	DET
eurjchem-2386	55	16	solution	solution	NOUN
eurjchem-2386	55	17	was	be	AUX
eurjchem-2386	55	18	kept	keep	VERB
eurjchem-2386	55	19	at	at	ADP
eurjchem-2386	55	20	room	room	NOUN
eurjchem-2386	55	21	temperature	temperature	NOUN
eurjchem-2386	55	22	for	for	ADP
eurjchem-2386	55	23	3	3	NUM
eurjchem-2386	55	24	-	-	SYM
eurjchem-2386	55	25	4	4	NUM
eurjchem-2386	55	26	days	day	NOUN
eurjchem-2386	55	27	to	to	PART
eurjchem-2386	55	28	obtain	obtain	VERB
eurjchem-2386	55	29	single	single	ADJ
eurjchem-2386	55	30	crystals	crystal	NOUN
eurjchem-2386	55	31	.	.	PUNCT
eurjchem-2386	56	1	the	the	DET
eurjchem-2386	56	2	schematic	schematic	ADJ
eurjchem-2386	56	3	representation	representation	NOUN
eurjchem-2386	56	4	of	of	ADP
eurjchem-2386	56	5	the	the	DET
eurjchem-2386	56	6	synthesis	synthesis	NOUN
eurjchem-2386	56	7	of	of	ADP
eurjchem-2386	56	8	the	the	DET
eurjchem-2386	56	9	compound	compound	NOUN
eurjchem-2386	56	10	4tbnb	4tbnb	PROPN
eurjchem-2386	56	11	is	be	AUX
eurjchem-2386	56	12	shown	show	VERB
eurjchem-2386	56	13	in	in	ADP
eurjchem-2386	56	14	figure	figure	NOUN
eurjchem-2386	56	15	1	1	NUM
eurjchem-2386	56	16	.	.	PUNCT
eurjchem-2386	56	17	4-(tert	4-(tert	NUM
eurjchem-2386	56	18	-	-	PUNCT
eurjchem-2386	56	19	butyl)-4	butyl)-4	PROPN
eurjchem-2386	56	20	-	-	PUNCT
eurjchem-2386	56	21	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	56	22	-	-	PUNCT
eurjchem-2386	56	23	biphenyl	biphenyl	NOUN
eurjchem-2386	56	24	:	:	PUNCT
eurjchem-2386	56	25	color	color	NOUN
eurjchem-2386	56	26	:	:	PUNCT
eurjchem-2386	56	27	yellow	yellow	ADJ
eurjchem-2386	56	28	.	.	PUNCT
eurjchem-2386	57	1	yield	yield	NOUN
eurjchem-2386	57	2	:	:	PUNCT
eurjchem-2386	57	3	88	88	NUM
eurjchem-2386	57	4	%	%	NOUN
eurjchem-2386	57	5	.	.	PUNCT
eurjchem-2386	58	1	m.p	m.p	PROPN
eurjchem-2386	58	2	.	.	PROPN
eurjchem-2386	58	3	:	:	PUNCT
eurjchem-2386	59	1	112	112	NUM
eurjchem-2386	59	2	-	-	SYM
eurjchem-2386	59	3	114	114	NUM
eurjchem-2386	59	4	°	°	NUM
eurjchem-2386	59	5	c	c	NOUN
eurjchem-2386	59	6	.	.	PUNCT
eurjchem-2386	60	1	ft	ft	PROPN
eurjchem-2386	60	2	-	-	PUNCT
eurjchem-2386	60	3	ir	ir	PROPN
eurjchem-2386	60	4	(	(	PUNCT
eurjchem-2386	60	5	kbr	kbr	PROPN
eurjchem-2386	60	6	,	,	PUNCT
eurjchem-2386	60	7	ν	ν	PROPN
eurjchem-2386	60	8	,	,	PUNCT
eurjchem-2386	60	9	cm-1	cm-1	NUM
eurjchem-2386	60	10	):	):	PUNCT
eurjchem-2386	60	11	2951	2951	NUM
eurjchem-2386	60	12	-	-	SYM
eurjchem-2386	60	13	2865	2865	NUM
eurjchem-2386	60	14	(	(	PUNCT
eurjchem-2386	60	15	aromatic	aromatic	ADJ
eurjchem-2386	60	16	c	c	NOUN
eurjchem-2386	60	17	-	-	PUNCT
eurjchem-2386	60	18	h	h	NOUN
eurjchem-2386	60	19	)	)	PUNCT
eurjchem-2386	60	20	,	,	PUNCT
eurjchem-2386	60	21	1592	1592	NUM
eurjchem-2386	60	22	(	(	PUNCT
eurjchem-2386	60	23	c	c	X
eurjchem-2386	60	24	=	=	SYM
eurjchem-2386	60	25	c	c	NOUN
eurjchem-2386	60	26	)	)	PUNCT
eurjchem-2386	60	27	,	,	PUNCT
eurjchem-2386	60	28	1506	1506	NUM
eurjchem-2386	60	29	(	(	PUNCT
eurjchem-2386	60	30	-no2	-no2	PROPN
eurjchem-2386	60	31	)	)	PUNCT
eurjchem-2386	60	32	,	,	PUNCT
eurjchem-2386	60	33	1334	1334	NUM
eurjchem-2386	60	34	(	(	PUNCT
eurjchem-2386	60	35	ter	ter	NOUN
eurjchem-2386	60	36	.	.	PUNCT
eurjchem-2386	61	1	c	c	X
eurjchem-2386	61	2	-	-	PUNCT
eurjchem-2386	61	3	h	h	NOUN
eurjchem-2386	61	4	)	)	PUNCT
eurjchem-2386	61	5	,	,	PUNCT
eurjchem-2386	61	6	833	833	NUM
eurjchem-2386	61	7	(	(	PUNCT
eurjchem-2386	61	8	c	c	X
eurjchem-2386	61	9	-	-	PUNCT
eurjchem-2386	61	10	h	h	NOUN
eurjchem-2386	61	11	bend	bend	NOUN
eurjchem-2386	61	12	.	.	PUNCT
eurjchem-2386	61	13	)	)	PUNCT
eurjchem-2386	61	14	.	.	PUNCT
eurjchem-2386	62	1	1h	1h	NUM
eurjchem-2386	62	2	nmr	nmr	NOUN
eurjchem-2386	62	3	(	(	PUNCT
eurjchem-2386	62	4	400	400	NUM
eurjchem-2386	62	5	mhz	mhz	NOUN
eurjchem-2386	62	6	,	,	PUNCT
eurjchem-2386	62	7	cdcl3	cdcl3	PROPN
eurjchem-2386	62	8	,	,	PUNCT
eurjchem-2386	62	9	δ	δ	PROPN
eurjchem-2386	62	10	,	,	PUNCT
eurjchem-2386	62	11	ppm	ppm	NUM
eurjchem-2386	62	12	):	):	PUNCT
eurjchem-2386	62	13	1.34	1.34	NUM
eurjchem-2386	62	14	(	(	PUNCT
eurjchem-2386	62	15	s	s	PROPN
eurjchem-2386	62	16	,	,	PUNCT
eurjchem-2386	62	17	9h	9h	NUM
eurjchem-2386	62	18	,	,	PUNCT
eurjchem-2386	62	19	ch3	ch3	PROPN
eurjchem-2386	62	20	)	)	PUNCT
eurjchem-2386	62	21	,	,	PUNCT
eurjchem-2386	62	22	7.71	7.71	NUM
eurjchem-2386	62	23	-	-	SYM
eurjchem-2386	62	24	7.50	7.50	NUM
eurjchem-2386	62	25	(	(	PUNCT
eurjchem-2386	62	26	t	t	PROPN
eurjchem-2386	62	27	,	,	PUNCT
eurjchem-2386	62	28	6h	6h	NUM
eurjchem-2386	62	29	,	,	PUNCT
eurjchem-2386	62	30	arh	arh	PROPN
eurjchem-2386	62	31	)	)	PUNCT
eurjchem-2386	62	32	,	,	PUNCT
eurjchem-2386	62	33	8.26	8.26	NUM
eurjchem-2386	62	34	(	(	PUNCT
eurjchem-2386	62	35	s	s	PROPN
eurjchem-2386	62	36	,	,	PUNCT
eurjchem-2386	62	37	2h	2h	NUM
eurjchem-2386	62	38	,	,	PUNCT
eurjchem-2386	62	39	arh	arh	ADJ
eurjchem-2386	62	40	)	)	PUNCT
eurjchem-2386	62	41	.	.	PUNCT
eurjchem-2386	63	1	13c	13c	NOUN
eurjchem-2386	63	2	nmr	nmr	NOUN
eurjchem-2386	63	3	(	(	PUNCT
eurjchem-2386	63	4	100	100	NUM
eurjchem-2386	63	5	mhz	mhz	NOUN
eurjchem-2386	63	6	,	,	PUNCT
eurjchem-2386	63	7	cdcl3	cdcl3	PROPN
eurjchem-2386	63	8	,	,	PUNCT
eurjchem-2386	63	9	δ	δ	PROPN
eurjchem-2386	63	10	,	,	PUNCT
eurjchem-2386	63	11	ppm	ppm	NOUN
eurjchem-2386	63	12	):	):	PUNCT
eurjchem-2386	63	13	31.25	31.25	NUM
eurjchem-2386	63	14	(	(	PUNCT
eurjchem-2386	63	15	3c	3c	NUM
eurjchem-2386	63	16	,	,	PUNCT
eurjchem-2386	63	17	ch3	ch3	PROPN
eurjchem-2386	63	18	)	)	PUNCT
eurjchem-2386	63	19	,	,	PUNCT
eurjchem-2386	63	20	34.71	34.71	NUM
eurjchem-2386	63	21	(	(	PUNCT
eurjchem-2386	63	22	1c	1c	X
eurjchem-2386	63	23	,	,	PUNCT
eurjchem-2386	63	24	-c	-c	PROPN
eurjchem-2386	63	25	-	-	PUNCT
eurjchem-2386	63	26	ch3	ch3	NOUN
eurjchem-2386	63	27	)	)	PUNCT
eurjchem-2386	63	28	,	,	PUNCT
eurjchem-2386	63	29	124.10	124.10	NUM
eurjchem-2386	63	30	(	(	PUNCT
eurjchem-2386	63	31	2c	2c	NUM
eurjchem-2386	63	32	,	,	PUNCT
eurjchem-2386	63	33	ar	ar	NOUN
eurjchem-2386	63	34	-	-	NOUN
eurjchem-2386	63	35	c	c	NOUN
eurjchem-2386	63	36	)	)	PUNCT
eurjchem-2386	63	37	,	,	PUNCT
eurjchem-2386	63	38	126.14	126.14	NUM
eurjchem-2386	63	39	(	(	PUNCT
eurjchem-2386	63	40	2c	2c	NUM
eurjchem-2386	63	41	,	,	PUNCT
eurjchem-2386	63	42	ar	ar	NOUN
eurjchem-2386	63	43	-	-	NOUN
eurjchem-2386	63	44	c	c	NOUN
eurjchem-2386	63	45	)	)	PUNCT
eurjchem-2386	63	46	,	,	PUNCT
eurjchem-2386	63	47	127.05	127.05	NUM
eurjchem-2386	63	48	(	(	PUNCT
eurjchem-2386	63	49	2c	2c	NOUN
eurjchem-2386	63	50	,	,	PUNCT
eurjchem-2386	63	51	ar	ar	NOUN
eurjchem-2386	63	52	-	-	NOUN
eurjchem-2386	63	53	c	c	NOUN
eurjchem-2386	63	54	)	)	PUNCT
eurjchem-2386	63	55	,	,	PUNCT
eurjchem-2386	63	56	127.57	127.57	NUM
eurjchem-2386	63	57	(	(	PUNCT
eurjchem-2386	63	58	2c	2c	NOUN
eurjchem-2386	63	59	,	,	PUNCT
eurjchem-2386	63	60	arc	arc	NOUN
eurjchem-2386	63	61	)	)	PUNCT
eurjchem-2386	63	62	,	,	PUNCT
eurjchem-2386	63	63	135.79	135.79	NUM
eurjchem-2386	63	64	(	(	PUNCT
eurjchem-2386	63	65	1c	1c	NOUN
eurjchem-2386	63	66	,	,	PUNCT
eurjchem-2386	63	67	ar	ar	NOUN
eurjchem-2386	63	68	-	-	NOUN
eurjchem-2386	63	69	c	c	NOUN
eurjchem-2386	63	70	)	)	PUNCT
eurjchem-2386	63	71	,	,	PUNCT
eurjchem-2386	63	72	146.84	146.84	NUM
eurjchem-2386	63	73	(	(	PUNCT
eurjchem-2386	63	74	1c	1c	X
eurjchem-2386	63	75	,	,	PUNCT
eurjchem-2386	63	76	c	c	NOUN
eurjchem-2386	63	77	-	-	PUNCT
eurjchem-2386	63	78	no2	no2	NOUN
eurjchem-2386	63	79	)	)	PUNCT
eurjchem-2386	63	80	,	,	PUNCT
eurjchem-2386	63	81	147.47	147.47	NUM
eurjchem-2386	63	82	(	(	PUNCT
eurjchem-2386	63	83	1c	1c	NOUN
eurjchem-2386	63	84	,	,	PUNCT
eurjchem-2386	63	85	c	c	NOUN
eurjchem-2386	63	86	-	-	ADJ
eurjchem-2386	63	87	ar(ch3)3	ar(ch3)3	ADJ
eurjchem-2386	63	88	)	)	PUNCT
eurjchem-2386	63	89	,	,	PUNCT
eurjchem-2386	63	90	152.27	152.27	NUM
eurjchem-2386	63	91	(	(	PUNCT
eurjchem-2386	63	92	1c	1c	NOUN
eurjchem-2386	63	93	,	,	PUNCT
eurjchem-2386	63	94	(	(	PUNCT
eurjchem-2386	63	95	c-(ch3)3	c-(ch3)3	NOUN
eurjchem-2386	63	96	)	)	PUNCT
eurjchem-2386	63	97	.	.	PUNCT
eurjchem-2386	64	1	2.3	2.3	NUM
eurjchem-2386	64	2	.	.	PUNCT
eurjchem-2386	65	1	crystal	crystal	NOUN
eurjchem-2386	65	2	structure	structure	NOUN
eurjchem-2386	65	3	determination	determination	NOUN
eurjchem-2386	65	4	and	and	CCONJ
eurjchem-2386	65	5	refinement	refinement	VERB
eurjchem-2386	65	6	the	the	DET
eurjchem-2386	65	7	x	x	ADJ
eurjchem-2386	65	8	-	-	NOUN
eurjchem-2386	65	9	ray	ray	NOUN
eurjchem-2386	65	10	intensity	intensity	NOUN
eurjchem-2386	65	11	data	datum	NOUN
eurjchem-2386	65	12	for	for	ADP
eurjchem-2386	65	13	a	a	DET
eurjchem-2386	65	14	well	well	ADV
eurjchem-2386	65	15	-	-	PUNCT
eurjchem-2386	65	16	defined	define	VERB
eurjchem-2386	65	17	single	single	ADJ
eurjchem-2386	65	18	crystal	crystal	NOUN
eurjchem-2386	65	19	of	of	ADP
eurjchem-2386	65	20	size	size	NOUN
eurjchem-2386	65	21	0.30×0.10×0.10	0.30×0.10×0.10	ADP
eurjchem-2386	65	22	mm3	mm3	NOUN
eurjchem-2386	65	23	were	be	AUX
eurjchem-2386	65	24	collected	collect	VERB
eurjchem-2386	65	25	on	on	ADP
eurjchem-2386	65	26	the	the	DET
eurjchem-2386	65	27	supernova	supernova	NOUN
eurjchem-2386	65	28	hypix3000	hypix3000	PROPN
eurjchem-2386	65	29	x	x	NOUN
eurjchem-2386	65	30	-	-	NOUN
eurjchem-2386	65	31	ray	ray	NOUN
eurjchem-2386	65	32	diffractometer	diffractometer	NOUN
eurjchem-2386	65	33	.	.	PUNCT
eurjchem-2386	66	1	the	the	DET
eurjchem-2386	66	2	measurements	measurement	NOUN
eurjchem-2386	66	3	were	be	AUX
eurjchem-2386	66	4	carried	carry	VERB
eurjchem-2386	66	5	out	out	ADP
eurjchem-2386	66	6	at	at	ADP
eurjchem-2386	66	7	293(2	293(2	NUM
eurjchem-2386	66	8	)	)	PUNCT
eurjchem-2386	66	9	k	k	NOUN
eurjchem-2386	66	10	with	with	ADP
eurjchem-2386	66	11	monochromatic	monochromatic	PROPN
eurjchem-2386	66	12	mo	mo	PROPN
eurjchem-2386	66	13	-	-	ADJ
eurjchem-2386	66	14	kα	kα	PROPN
eurjchem-2386	66	15	radiation	radiation	NOUN
eurjchem-2386	66	16	(	(	PUNCT
eurjchem-2386	66	17	λ	λ	X
eurjchem-2386	66	18	=	=	SYM
eurjchem-2386	66	19	0.71073	0.71073	NUM
eurjchem-2386	66	20	å	å	NOUN
eurjchem-2386	66	21	)	)	PUNCT
eurjchem-2386	66	22	.	.	PUNCT
eurjchem-2386	67	1	the	the	DET
eurjchem-2386	67	2	crystal	crystal	NOUN
eurjchem-2386	67	3	structure	structure	NOUN
eurjchem-2386	67	4	has	have	AUX
eurjchem-2386	67	5	been	be	AUX
eurjchem-2386	67	6	solved	solve	VERB
eurjchem-2386	67	7	by	by	ADP
eurjchem-2386	67	8	intrinsic	intrinsic	ADJ
eurjchem-2386	67	9	phasing	phasing	NOUN
eurjchem-2386	67	10	of	of	ADP
eurjchem-2386	67	11	shelxt	shelxt	ADJ
eurjchem-2386	67	12	[	[	X
eurjchem-2386	67	13	24	24	NUM
eurjchem-2386	67	14	]	]	PUNCT
eurjchem-2386	67	15	and	and	CCONJ
eurjchem-2386	67	16	refined	refine	VERB
eurjchem-2386	67	17	by	by	ADP
eurjchem-2386	67	18	full	full	ADJ
eurjchem-2386	67	19	-	-	PUNCT
eurjchem-2386	67	20	matrix	matrix	NOUN
eurjchem-2386	67	21	least	least	ADJ
eurjchem-2386	67	22	-	-	PUNCT
eurjchem-2386	67	23	squares	square	NOUN
eurjchem-2386	67	24	refinement	refinement	NOUN
eurjchem-2386	67	25	method	method	NOUN
eurjchem-2386	67	26	based	base	VERB
eurjchem-2386	67	27	on	on	ADP
eurjchem-2386	67	28	f2	f2	PROPN
eurjchem-2386	67	29	with	with	ADP
eurjchem-2386	67	30	shelxl	shelxl	NOUN
eurjchem-2386	67	31	[	[	X
eurjchem-2386	67	32	25	25	NUM
eurjchem-2386	67	33	]	]	PUNCT
eurjchem-2386	67	34	in	in	ADP
eurjchem-2386	67	35	the	the	DET
eurjchem-2386	67	36	olex	olex	ADJ
eurjchem-2386	67	37	2	2	NUM
eurjchem-2386	67	38	software	software	NOUN
eurjchem-2386	67	39	[	[	X
eurjchem-2386	67	40	26	26	NUM
eurjchem-2386	67	41	]	]	PUNCT
eurjchem-2386	67	42	.	.	PUNCT
eurjchem-2386	68	1	the	the	DET
eurjchem-2386	68	2	precise	precise	ADJ
eurjchem-2386	68	3	crystallographic	crystallographic	ADJ
eurjchem-2386	68	4	data	datum	NOUN
eurjchem-2386	68	5	are	be	AUX
eurjchem-2386	68	6	summarized	summarize	VERB
eurjchem-2386	68	7	in	in	ADP
eurjchem-2386	68	8	table	table	NOUN
eurjchem-2386	68	9	1	1	NUM
eurjchem-2386	68	10	.	.	PUNCT
eurjchem-2386	69	1	all	all	DET
eurjchem-2386	69	2	non	non	ADJ
eurjchem-2386	69	3	-	-	ADJ
eurjchem-2386	69	4	hydrogen	hydrogen	ADJ
eurjchem-2386	69	5	atoms	atom	NOUN
eurjchem-2386	69	6	were	be	AUX
eurjchem-2386	69	7	located	locate	VERB
eurjchem-2386	69	8	from	from	ADP
eurjchem-2386	69	9	e	e	NOUN
eurjchem-2386	69	10	-	-	NOUN
eurjchem-2386	69	11	map	map	NOUN
eurjchem-2386	69	12	and	and	CCONJ
eurjchem-2386	69	13	were	be	AUX
eurjchem-2386	69	14	refined	refine	VERB
eurjchem-2386	69	15	anisotropically	anisotropically	ADV
eurjchem-2386	69	16	.	.	PUNCT
eurjchem-2386	70	1	after	after	ADP
eurjchem-2386	70	2	several	several	ADJ
eurjchem-2386	70	3	cycles	cycle	NOUN
eurjchem-2386	70	4	of	of	ADP
eurjchem-2386	70	5	refinement	refinement	NOUN
eurjchem-2386	70	6	,	,	PUNCT
eurjchem-2386	70	7	the	the	DET
eurjchem-2386	70	8	final	final	ADJ
eurjchem-2386	70	9	difference	difference	NOUN
eurjchem-2386	70	10	fourier	fourier	NOUN
eurjchem-2386	70	11	map	map	NOUN
eurjchem-2386	70	12	shows	show	VERB
eurjchem-2386	70	13	the	the	DET
eurjchem-2386	70	14	peak	peak	NOUN
eurjchem-2386	70	15	of	of	ADP
eurjchem-2386	70	16	no	no	DET
eurjchem-2386	70	17	chemical	chemical	NOUN
eurjchem-2386	70	18	significance	significance	NOUN
eurjchem-2386	70	19	,	,	PUNCT
eurjchem-2386	70	20	and	and	CCONJ
eurjchem-2386	70	21	the	the	DET
eurjchem-2386	70	22	final	final	ADJ
eurjchem-2386	70	23	residual	residual	ADJ
eurjchem-2386	70	24	factor	factor	NOUN
eurjchem-2386	70	25	converges	converge	VERB
eurjchem-2386	70	26	to	to	ADP
eurjchem-2386	70	27	0.0503	0.0503	NUM
eurjchem-2386	70	28	.	.	PUNCT
eurjchem-2386	71	1	92	92	NUM
eurjchem-2386	71	2	kumari	kumari	PROPN
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eurjchem-2386	73	7	)	)	PUNCT
eurjchem-2386	73	8	109.44	109.44	NUM
eurjchem-2386	73	9	109.47	109.47	NUM
eurjchem-2386	73	10	c8	c8	PROPN
eurjchem-2386	73	11	c7	c7	PROPN
eurjchem-2386	73	12	c12	c12	PROPN
eurjchem-2386	73	13	117.68(18	117.68(18	NUM
eurjchem-2386	73	14	)	)	PUNCT
eurjchem-2386	73	15	118.18	118.18	NUM
eurjchem-2386	73	16	118.58	118.58	NUM
eurjchem-2386	73	17	c15	c15	PROPN
eurjchem-2386	73	18	c13	c13	PROPN
eurjchem-2386	73	19	c14	c14	PROPN
eurjchem-2386	73	20	110.7(3	110.7(3	NUM
eurjchem-2386	73	21	)	)	PUNCT
eurjchem-2386	73	22	109.37	109.37	NUM
eurjchem-2386	73	23	109.49	109.49	NUM
eurjchem-2386	73	24	c5	c5	PROPN
eurjchem-2386	73	25	c4	c4	PROPN
eurjchem-2386	73	26	c13	c13	PROPN
eurjchem-2386	73	27	122.89(19	122.89(19	NUM
eurjchem-2386	73	28	)	)	PUNCT
eurjchem-2386	73	29	123.04	123.04	NUM
eurjchem-2386	73	30	123.19	123.19	NUM
eurjchem-2386	73	31	c15	c15	NOUN
eurjchem-2386	73	32	c13	c13	PROPN
eurjchem-2386	73	33	c16	c16	PROPN
eurjchem-2386	73	34	108.2(2	108.2(2	NUM
eurjchem-2386	73	35	)	)	PUNCT
eurjchem-2386	73	36	108.17	108.17	NUM
eurjchem-2386	73	37	108.03	108.03	NUM
eurjchem-2386	73	38	c3	c3	PROPN
eurjchem-2386	73	39	c4	c4	NOUN
eurjchem-2386	73	40	c5	c5	PROPN
eurjchem-2386	73	41	115.82(18	115.82(18	NUM
eurjchem-2386	73	42	)	)	PUNCT
eurjchem-2386	73	43	116.84	116.84	NUM
eurjchem-2386	73	44	116.72	116.72	NUM
eurjchem-2386	73	45	c5	c5	PROPN
eurjchem-2386	73	46	c6	c6	PROPN
eurjchem-2386	73	47	c1	c1	PROPN
eurjchem-2386	73	48	121.40(19	121.40(19	NUM
eurjchem-2386	73	49	)	)	PUNCT
eurjchem-2386	73	50	121.03	121.03	NUM
eurjchem-2386	73	51	121.16	121.16	NUM
eurjchem-2386	73	52	c3	c3	PROPN
eurjchem-2386	73	53	c4	c4	NOUN
eurjchem-2386	73	54	c13	c13	PROPN
eurjchem-2386	73	55	121.27(19	121.27(19	NUM
eurjchem-2386	73	56	)	)	PUNCT
eurjchem-2386	73	57	120.12	120.12	NUM
eurjchem-2386	73	58	120.08	120.08	NUM
eurjchem-2386	73	59	table	table	NOUN
eurjchem-2386	73	60	3	3	NUM
eurjchem-2386	73	61	.	.	PUNCT
eurjchem-2386	73	62	hydrogen	hydrogen	NOUN
eurjchem-2386	73	63	bond	bond	NOUN
eurjchem-2386	73	64	geometry	geometry	NOUN
eurjchem-2386	73	65	of	of	ADP
eurjchem-2386	73	66	4tbnb	4tbnb	PROPN
eurjchem-2386	73	67	*	*	PUNCT
eurjchem-2386	73	68	.	.	PUNCT
eurjchem-2386	74	1	d	d	X
eurjchem-2386	74	2	-	-	PUNCT
eurjchem-2386	74	3	h···a	h···a	ADJ
eurjchem-2386	74	4	d(d	d(d	PROPN
eurjchem-2386	74	5	-	-	PUNCT
eurjchem-2386	74	6	h	h	NOUN
eurjchem-2386	74	7	)	)	PUNCT
eurjchem-2386	74	8	(	(	PUNCT
eurjchem-2386	74	9	å	å	NOUN
eurjchem-2386	74	10	)	)	PUNCT
eurjchem-2386	74	11	d(h···a	d(h···a	NOUN
eurjchem-2386	74	12	)	)	PUNCT
eurjchem-2386	74	13	(	(	PUNCT
eurjchem-2386	74	14	å	å	NOUN
eurjchem-2386	74	15	)	)	PUNCT
eurjchem-2386	74	16	d(d···a	d(d···a	NOUN
eurjchem-2386	74	17	)	)	PUNCT
eurjchem-2386	74	18	(	(	PUNCT
eurjchem-2386	74	19	å	å	NOUN
eurjchem-2386	74	20	)	)	PUNCT
eurjchem-2386	74	21	∠	∠	NOUN
eurjchem-2386	74	22	d	d	PROPN
eurjchem-2386	74	23	-	-	PUNCT
eurjchem-2386	74	24	h···a	h···a	ADJ
eurjchem-2386	74	25	(	(	PUNCT
eurjchem-2386	74	26	°	°	PROPN
eurjchem-2386	74	27	)	)	PUNCT
eurjchem-2386	74	28	c14	c14	NOUN
eurjchem-2386	74	29	–	–	PUNCT
eurjchem-2386	74	30	h14a···o1	h14a···o1	NOUN
eurjchem-2386	75	1	i	i	PRON
eurjchem-2386	75	2	0.96	0.96	NUM
eurjchem-2386	75	3	2.58	2.58	NUM
eurjchem-2386	75	4	3.4451	3.4451	NUM
eurjchem-2386	75	5	150	150	NUM
eurjchem-2386	75	6	*	*	PUNCT
eurjchem-2386	75	7	symmetry	symmetry	NOUN
eurjchem-2386	75	8	code	code	NOUN
eurjchem-2386	75	9	(	(	PUNCT
eurjchem-2386	75	10	i	i	NOUN
eurjchem-2386	75	11	)	)	PUNCT
eurjchem-2386	75	12	=	=	SYM
eurjchem-2386	75	13	1/2+x,1/2	1/2+x,1/2	NUM
eurjchem-2386	75	14	-	-	PUNCT
eurjchem-2386	75	15	y,1/2+z	y,1/2+z	PROPN
eurjchem-2386	75	16	.	.	PUNCT
eurjchem-2386	76	1	figure	figure	NOUN
eurjchem-2386	76	2	2	2	NUM
eurjchem-2386	76	3	.	.	PUNCT
eurjchem-2386	77	1	the	the	DET
eurjchem-2386	77	2	ortep	ortep	NOUN
eurjchem-2386	77	3	diagram	diagram	NOUN
eurjchem-2386	77	4	of	of	ADP
eurjchem-2386	77	5	4tbnb	4tbnb	PROPN
eurjchem-2386	77	6	shows	show	VERB
eurjchem-2386	77	7	the	the	DET
eurjchem-2386	77	8	atomic	atomic	ADJ
eurjchem-2386	77	9	labelling	labelling	NOUN
eurjchem-2386	77	10	scheme	scheme	NOUN
eurjchem-2386	77	11	with	with	ADP
eurjchem-2386	77	12	50	50	NUM
eurjchem-2386	77	13	%	%	NOUN
eurjchem-2386	77	14	ellipsoidal	ellipsoidal	ADJ
eurjchem-2386	77	15	probability	probability	NOUN
eurjchem-2386	77	16	.	.	PUNCT
eurjchem-2386	78	1	the	the	DET
eurjchem-2386	78	2	geometrical	geometrical	ADJ
eurjchem-2386	78	3	calculations	calculation	NOUN
eurjchem-2386	78	4	were	be	AUX
eurjchem-2386	78	5	performed	perform	VERB
eurjchem-2386	78	6	using	use	VERB
eurjchem-2386	78	7	the	the	DET
eurjchem-2386	78	8	platon	platon	NOUN
eurjchem-2386	78	9	[	[	X
eurjchem-2386	78	10	27	27	NUM
eurjchem-2386	78	11	]	]	PUNCT
eurjchem-2386	78	12	and	and	CCONJ
eurjchem-2386	78	13	parst	parst	NOUN
eurjchem-2386	78	14	[	[	X
eurjchem-2386	78	15	28	28	NUM
eurjchem-2386	78	16	]	]	X
eurjchem-2386	78	17	software	software	NOUN
eurjchem-2386	78	18	.	.	PUNCT
eurjchem-2386	79	1	ortep	ortep	NOUN
eurjchem-2386	79	2	and	and	CCONJ
eurjchem-2386	79	3	molecular	molecular	ADJ
eurjchem-2386	79	4	packing	packing	NOUN
eurjchem-2386	79	5	diagrams	diagram	NOUN
eurjchem-2386	79	6	were	be	AUX
eurjchem-2386	79	7	generated	generate	VERB
eurjchem-2386	79	8	using	use	VERB
eurjchem-2386	79	9	mercury	mercury	NOUN
eurjchem-2386	79	10	[	[	X
eurjchem-2386	79	11	29	29	NUM
eurjchem-2386	79	12	]	]	X
eurjchem-2386	79	13	software	software	NOUN
eurjchem-2386	79	14	.	.	PUNCT
eurjchem-2386	80	1	2.4	2.4	NUM
eurjchem-2386	80	2	.	.	PUNCT
eurjchem-2386	80	3	computational	computational	ADJ
eurjchem-2386	80	4	details	detail	NOUN
eurjchem-2386	80	5	density	density	NOUN
eurjchem-2386	80	6	functional	functional	ADJ
eurjchem-2386	80	7	theory	theory	NOUN
eurjchem-2386	80	8	(	(	PUNCT
eurjchem-2386	80	9	dft	dft	PROPN
eurjchem-2386	80	10	/	/	SYM
eurjchem-2386	80	11	b3lyp	b3lyp	NOUN
eurjchem-2386	80	12	)	)	PUNCT
eurjchem-2386	81	1	[	[	X
eurjchem-2386	81	2	30	30	NUM
eurjchem-2386	81	3	]	]	PUNCT
eurjchem-2386	81	4	and	and	CCONJ
eurjchem-2386	81	5	hartree	hartree	ADJ
eurjchem-2386	81	6	fock	fock	ADJ
eurjchem-2386	81	7	(	(	PUNCT
eurjchem-2386	81	8	hf	hf	ADJ
eurjchem-2386	81	9	)	)	PUNCT
eurjchem-2386	81	10	calculations	calculation	NOUN
eurjchem-2386	81	11	were	be	AUX
eurjchem-2386	81	12	performed	perform	VERB
eurjchem-2386	81	13	with	with	ADP
eurjchem-2386	81	14	the	the	DET
eurjchem-2386	81	15	6	6	NUM
eurjchem-2386	81	16	-	-	PUNCT
eurjchem-2386	81	17	311++g(d	311++g(d	NOUN
eurjchem-2386	81	18	,	,	PUNCT
eurjchem-2386	81	19	p	p	NOUN
eurjchem-2386	81	20	)	)	PUNCT
eurjchem-2386	81	21	basis	basis	NOUN
eurjchem-2386	81	22	set	set	VERB
eurjchem-2386	81	23	in	in	ADP
eurjchem-2386	81	24	the	the	DET
eurjchem-2386	81	25	gas	gas	NOUN
eurjchem-2386	81	26	phase	phase	NOUN
eurjchem-2386	81	27	using	use	VERB
eurjchem-2386	81	28	gaussian	gaussian	ADJ
eurjchem-2386	81	29	09w	09w	NOUN
eurjchem-2386	81	30	software	software	NOUN
eurjchem-2386	82	1	[	[	X
eurjchem-2386	82	2	31	31	NUM
eurjchem-2386	82	3	]	]	PUNCT
eurjchem-2386	82	4	.	.	PUNCT
eurjchem-2386	83	1	dft	dft	PROPN
eurjchem-2386	83	2	level	level	NOUN
eurjchem-2386	83	3	calculations	calculation	NOUN
eurjchem-2386	83	4	were	be	AUX
eurjchem-2386	83	5	performed	perform	VERB
eurjchem-2386	83	6	with	with	ADP
eurjchem-2386	83	7	beck	beck	PROPN
eurjchem-2386	83	8	’s	’s	PART
eurjchem-2386	83	9	three	three	NUM
eurjchem-2386	83	10	-	-	PUNCT
eurjchem-2386	83	11	parameter	parameter	NOUN
eurjchem-2386	83	12	hybrid	hybrid	ADJ
eurjchem-2386	83	13	functional	functional	ADJ
eurjchem-2386	83	14	using	use	VERB
eurjchem-2386	83	15	the	the	DET
eurjchem-2386	83	16	lee	lee	PROPN
eurjchem-2386	83	17	-	-	PUNCT
eurjchem-2386	83	18	yang	yang	PROPN
eurjchem-2386	83	19	-	-	PUNCT
eurjchem-2386	83	20	parr	parr	PROPN
eurjchem-2386	83	21	correlation	correlation	NOUN
eurjchem-2386	83	22	functional	functional	ADJ
eurjchem-2386	83	23	(	(	PUNCT
eurjchem-2386	83	24	b3lyp	b3lyp	NUM
eurjchem-2386	83	25	)	)	PUNCT
eurjchem-2386	83	26	.	.	PUNCT
eurjchem-2386	84	1	for	for	ADP
eurjchem-2386	84	2	comparison	comparison	NOUN
eurjchem-2386	84	3	of	of	ADP
eurjchem-2386	84	4	geometrical	geometrical	ADJ
eurjchem-2386	84	5	parameters	parameter	NOUN
eurjchem-2386	84	6	,	,	PUNCT
eurjchem-2386	84	7	optimization	optimization	NOUN
eurjchem-2386	84	8	has	have	AUX
eurjchem-2386	84	9	been	be	AUX
eurjchem-2386	84	10	done	do	VERB
eurjchem-2386	84	11	with	with	ADP
eurjchem-2386	84	12	hf	hf	NOUN
eurjchem-2386	84	13	and	and	CCONJ
eurjchem-2386	84	14	dft	dft	PROPN
eurjchem-2386	84	15	methods	method	NOUN
eurjchem-2386	84	16	.	.	PUNCT
eurjchem-2386	85	1	the	the	DET
eurjchem-2386	85	2	optimized	optimize	VERB
eurjchem-2386	85	3	structure	structure	NOUN
eurjchem-2386	85	4	obtained	obtain	VERB
eurjchem-2386	85	5	by	by	ADP
eurjchem-2386	85	6	dft	dft	PROPN
eurjchem-2386	85	7	(	(	PUNCT
eurjchem-2386	85	8	b3lyp	b3lyp	X
eurjchem-2386	85	9	)	)	PUNCT
eurjchem-2386	85	10	has	have	AUX
eurjchem-2386	85	11	been	be	AUX
eurjchem-2386	85	12	used	use	VERB
eurjchem-2386	85	13	to	to	PART
eurjchem-2386	85	14	calculate	calculate	VERB
eurjchem-2386	85	15	the	the	DET
eurjchem-2386	85	16	highest	high	ADJ
eurjchem-2386	85	17	occupied	occupy	VERB
eurjchem-2386	85	18	molecular	molecular	ADJ
eurjchem-2386	85	19	orbital	orbital	ADJ
eurjchem-2386	85	20	(	(	PUNCT
eurjchem-2386	85	21	homo	homo	NOUN
eurjchem-2386	85	22	)	)	PUNCT
eurjchem-2386	85	23	and	and	CCONJ
eurjchem-2386	85	24	the	the	DET
eurjchem-2386	85	25	lowest	low	ADJ
eurjchem-2386	85	26	unoccupied	unoccupied	ADJ
eurjchem-2386	85	27	molecular	molecular	ADJ
eurjchem-2386	85	28	orbital	orbital	ADJ
eurjchem-2386	85	29	(	(	PUNCT
eurjchem-2386	85	30	lumo	lumo	NOUN
eurjchem-2386	85	31	)	)	PUNCT
eurjchem-2386	85	32	,	,	PUNCT
eurjchem-2386	85	33	energy	energy	NOUN
eurjchem-2386	85	34	gap	gap	NOUN
eurjchem-2386	85	35	,	,	PUNCT
eurjchem-2386	85	36	molecular	molecular	ADJ
eurjchem-2386	85	37	electrostatic	electrostatic	ADJ
eurjchem-2386	85	38	potential	potential	NOUN
eurjchem-2386	85	39	,	,	PUNCT
eurjchem-2386	85	40	and	and	CCONJ
eurjchem-2386	85	41	mulliken	mulliken	NOUN
eurjchem-2386	85	42	charges	charge	NOUN
eurjchem-2386	85	43	.	.	PUNCT
eurjchem-2386	86	1	mulliken	mulliken	NOUN
eurjchem-2386	86	2	charges	charge	NOUN
eurjchem-2386	86	3	calculated	calculate	VERB
eurjchem-2386	86	4	by	by	ADP
eurjchem-2386	86	5	the	the	DET
eurjchem-2386	86	6	dft	dft	PROPN
eurjchem-2386	86	7	and	and	CCONJ
eurjchem-2386	86	8	hf	hf	PROPN
eurjchem-2386	86	9	methods	method	NOUN
eurjchem-2386	86	10	were	be	AUX
eurjchem-2386	86	11	also	also	ADV
eurjchem-2386	86	12	compared	compare	VERB
eurjchem-2386	86	13	.	.	PUNCT
eurjchem-2386	87	1	the	the	DET
eurjchem-2386	87	2	gaussian	gaussian	PROPN
eurjchem-2386	87	3	09w	09w	NOUN
eurjchem-2386	87	4	programme	programme	NOUN
eurjchem-2386	87	5	and	and	CCONJ
eurjchem-2386	87	6	the	the	DET
eurjchem-2386	87	7	gaussview	gaussview	NOUN
eurjchem-2386	87	8	6.0	6.0	NUM
eurjchem-2386	87	9	software	software	NOUN
eurjchem-2386	87	10	[	[	X
eurjchem-2386	87	11	32	32	NUM
eurjchem-2386	87	12	]	]	PUNCT
eurjchem-2386	87	13	have	have	AUX
eurjchem-2386	87	14	been	be	AUX
eurjchem-2386	87	15	used	use	VERB
eurjchem-2386	87	16	to	to	PART
eurjchem-2386	87	17	draw	draw	VERB
eurjchem-2386	87	18	the	the	DET
eurjchem-2386	87	19	input	input	NOUN
eurjchem-2386	87	20	molecule	molecule	NOUN
eurjchem-2386	87	21	.	.	PUNCT
eurjchem-2386	88	1	the	the	DET
eurjchem-2386	88	2	hirshfeld	hirshfeld	PROPN
eurjchem-2386	88	3	surfaces	surface	NOUN
eurjchem-2386	88	4	and	and	CCONJ
eurjchem-2386	88	5	2d	2d	NOUN
eurjchem-2386	88	6	fingerprint	fingerprint	NOUN
eurjchem-2386	88	7	plots	plot	NOUN
eurjchem-2386	88	8	were	be	AUX
eurjchem-2386	88	9	generated	generate	VERB
eurjchem-2386	88	10	using	use	VERB
eurjchem-2386	88	11	crystal	crystal	NOUN
eurjchem-2386	88	12	explorer	explorer	NOUN
eurjchem-2386	88	13	(	(	PUNCT
eurjchem-2386	88	14	21.5	21.5	NUM
eurjchem-2386	88	15	)	)	PUNCT
eurjchem-2386	89	1	[	[	X
eurjchem-2386	89	2	33	33	NUM
eurjchem-2386	89	3	]	]	PUNCT
eurjchem-2386	89	4	.	.	PUNCT
eurjchem-2386	90	1	the	the	DET
eurjchem-2386	90	2	molecular	molecular	ADJ
eurjchem-2386	90	3	docking	docking	NOUN
eurjchem-2386	90	4	study	study	NOUN
eurjchem-2386	90	5	has	have	AUX
eurjchem-2386	90	6	been	be	AUX
eurjchem-2386	90	7	performed	perform	VERB
eurjchem-2386	90	8	using	use	VERB
eurjchem-2386	90	9	autodock	autodock	PROPN
eurjchem-2386	90	10	vina	vina	PROPN
eurjchem-2386	90	11	software	software	PROPN
eurjchem-2386	91	1	[	[	X
eurjchem-2386	91	2	34	34	NUM
eurjchem-2386	91	3	]	]	PUNCT
eurjchem-2386	91	4	and	and	CCONJ
eurjchem-2386	91	5	the	the	DET
eurjchem-2386	91	6	target	target	NOUN
eurjchem-2386	91	7	protein	protein	NOUN
eurjchem-2386	91	8	type	type	NOUN
eurjchem-2386	91	9	-	-	PUNCT
eurjchem-2386	91	10	ii	ii	NOUN
eurjchem-2386	91	11	topoisomerase	topoisomerase	NOUN
eurjchem-2386	91	12	(	(	PUNCT
eurjchem-2386	91	13	pdb	pdb	PROPN
eurjchem-2386	91	14	i	i	PROPN
eurjchem-2386	91	15	d	d	PROPN
eurjchem-2386	91	16	:	:	PUNCT
eurjchem-2386	91	17	1jij	1jij	NUM
eurjchem-2386	91	18	)	)	PUNCT
eurjchem-2386	91	19	file	file	NOUN
eurjchem-2386	91	20	was	be	AUX
eurjchem-2386	91	21	downloaded	download	VERB
eurjchem-2386	91	22	from	from	ADP
eurjchem-2386	91	23	the	the	DET
eurjchem-2386	91	24	rcb	rcb	PROPN
eurjchem-2386	91	25	protein	protein	NOUN
eurjchem-2386	91	26	data	data	PROPN
eurjchem-2386	91	27	bank	bank	PROPN
eurjchem-2386	92	1	[	[	X
eurjchem-2386	92	2	35	35	NUM
eurjchem-2386	92	3	]	]	PUNCT
eurjchem-2386	92	4	.	.	PUNCT
eurjchem-2386	93	1	discovery	discovery	PROPN
eurjchem-2386	93	2	studio	studio	NOUN
eurjchem-2386	93	3	4.1	4.1	NUM
eurjchem-2386	93	4	visualizer	visualizer	NOUN
eurjchem-2386	93	5	software	software	NOUN
eurjchem-2386	94	1	[	[	X
eurjchem-2386	94	2	36	36	NUM
eurjchem-2386	94	3	]	]	PUNCT
eurjchem-2386	94	4	has	have	AUX
eurjchem-2386	94	5	been	be	AUX
eurjchem-2386	94	6	used	use	VERB
eurjchem-2386	94	7	to	to	PART
eurjchem-2386	94	8	visualize	visualize	VERB
eurjchem-2386	94	9	and	and	CCONJ
eurjchem-2386	94	10	analyze	analyze	VERB
eurjchem-2386	94	11	the	the	DET
eurjchem-2386	94	12	predicted	predict	VERB
eurjchem-2386	94	13	docking	docking	NOUN
eurjchem-2386	94	14	pose	pose	VERB
eurjchem-2386	94	15	of	of	ADP
eurjchem-2386	94	16	ligand	ligand	NOUN
eurjchem-2386	94	17	-	-	PUNCT
eurjchem-2386	94	18	protein	protein	NOUN
eurjchem-2386	94	19	interactions	interaction	NOUN
eurjchem-2386	94	20	.	.	PUNCT
eurjchem-2386	95	1	3	3	X
eurjchem-2386	95	2	.	.	NOUN
eurjchem-2386	95	3	results	result	NOUN
eurjchem-2386	95	4	and	and	CCONJ
eurjchem-2386	95	5	discussion	discussion	NOUN
eurjchem-2386	95	6	3.1	3.1	NUM
eurjchem-2386	95	7	.	.	PUNCT
eurjchem-2386	96	1	molecular	molecular	ADJ
eurjchem-2386	96	2	geometry	geometry	NOUN
eurjchem-2386	96	3	the	the	DET
eurjchem-2386	96	4	computed	computed	ADJ
eurjchem-2386	96	5	structure	structure	NOUN
eurjchem-2386	96	6	with	with	ADP
eurjchem-2386	96	7	thermal	thermal	ADJ
eurjchem-2386	96	8	displacement	displacement	ADJ
eurjchem-2386	96	9	ellipsoids	ellipsoid	NOUN
eurjchem-2386	96	10	drawn	draw	VERB
eurjchem-2386	96	11	at	at	ADP
eurjchem-2386	96	12	a	a	DET
eurjchem-2386	96	13	50	50	NUM
eurjchem-2386	96	14	%	%	NOUN
eurjchem-2386	96	15	probability	probability	NOUN
eurjchem-2386	96	16	level	level	NOUN
eurjchem-2386	96	17	is	be	AUX
eurjchem-2386	96	18	depicted	depict	VERB
eurjchem-2386	96	19	in	in	ADP
eurjchem-2386	96	20	figure	figure	NOUN
eurjchem-2386	96	21	2	2	NUM
eurjchem-2386	96	22	(	(	PUNCT
eurjchem-2386	96	23	ortep	ortep	NOUN
eurjchem-2386	96	24	)	)	PUNCT
eurjchem-2386	96	25	.	.	PUNCT
eurjchem-2386	97	1	the	the	DET
eurjchem-2386	97	2	structure	structure	NOUN
eurjchem-2386	97	3	contains	contain	VERB
eurjchem-2386	97	4	two	two	NUM
eurjchem-2386	97	5	rings	ring	NOUN
eurjchem-2386	97	6	connected	connect	VERB
eurjchem-2386	97	7	through	through	ADP
eurjchem-2386	97	8	a	a	DET
eurjchem-2386	97	9	bridging	bridging	NOUN
eurjchem-2386	97	10	bond	bond	NOUN
eurjchem-2386	97	11	c1	c1	NOUN
eurjchem-2386	97	12	-	-	PUNCT
eurjchem-2386	97	13	c7=	c7=	PROPN
eurjchem-2386	97	14	1.49	1.49	NUM
eurjchem-2386	97	15	å	å	NOUN
eurjchem-2386	97	16	and	and	CCONJ
eurjchem-2386	97	17	this	this	DET
eurjchem-2386	97	18	value	value	NOUN
eurjchem-2386	97	19	is	be	AUX
eurjchem-2386	97	20	similar	similar	ADJ
eurjchem-2386	97	21	to	to	ADP
eurjchem-2386	97	22	some	some	DET
eurjchem-2386	97	23	analogous	analogous	ADJ
eurjchem-2386	97	24	structures	structure	NOUN
eurjchem-2386	97	25	[	[	X
eurjchem-2386	97	26	37,38	37,38	NOUN
eurjchem-2386	97	27	]	]	PUNCT
eurjchem-2386	97	28	.	.	PUNCT
eurjchem-2386	98	1	the	the	DET
eurjchem-2386	98	2	optimized	optimize	VERB
eurjchem-2386	98	3	parameters	parameter	NOUN
eurjchem-2386	98	4	(	(	PUNCT
eurjchem-2386	98	5	bond	bond	NOUN
eurjchem-2386	98	6	lengths	length	NOUN
eurjchem-2386	98	7	and	and	CCONJ
eurjchem-2386	98	8	bond	bond	NOUN
eurjchem-2386	98	9	angles	angle	NOUN
eurjchem-2386	98	10	)	)	PUNCT
eurjchem-2386	98	11	obtained	obtain	VERB
eurjchem-2386	98	12	from	from	ADP
eurjchem-2386	98	13	dft	dft	PROPN
eurjchem-2386	98	14	/	/	SYM
eurjchem-2386	98	15	b3lyp	b3lyp	PROPN
eurjchem-2386	98	16	and	and	CCONJ
eurjchem-2386	98	17	hf	hf	VERB
eurjchem-2386	98	18	with	with	ADP
eurjchem-2386	98	19	6	6	NUM
eurjchem-2386	98	20	-	-	SYM
eurjchem-2386	98	21	311	311	NUM
eurjchem-2386	98	22	+	+	NOUN
eurjchem-2386	98	23	+	+	X
eurjchem-2386	98	24	g(d	g(d	PROPN
eurjchem-2386	98	25	,	,	PUNCT
eurjchem-2386	98	26	p	p	NOUN
eurjchem-2386	98	27	)	)	PUNCT
eurjchem-2386	98	28	are	be	AUX
eurjchem-2386	98	29	compared	compare	VERB
eurjchem-2386	98	30	with	with	ADP
eurjchem-2386	98	31	the	the	DET
eurjchem-2386	98	32	experimental	experimental	ADJ
eurjchem-2386	98	33	scxrd	scxrd	NOUN
eurjchem-2386	98	34	data	datum	NOUN
eurjchem-2386	98	35	(	(	PUNCT
eurjchem-2386	98	36	table	table	NOUN
eurjchem-2386	98	37	2	2	NUM
eurjchem-2386	98	38	)	)	PUNCT
eurjchem-2386	98	39	.	.	PUNCT
eurjchem-2386	99	1	the	the	DET
eurjchem-2386	99	2	optimized	optimize	VERB
eurjchem-2386	99	3	structural	structural	ADJ
eurjchem-2386	99	4	parameters	parameter	NOUN
eurjchem-2386	99	5	,	,	PUNCT
eurjchem-2386	99	6	by	by	ADP
eurjchem-2386	99	7	and	and	CCONJ
eurjchem-2386	99	8	large	large	ADJ
eurjchem-2386	99	9	,	,	PUNCT
eurjchem-2386	99	10	agree	agree	VERB
eurjchem-2386	99	11	well	well	ADV
eurjchem-2386	99	12	with	with	ADP
eurjchem-2386	99	13	the	the	DET
eurjchem-2386	99	14	corresponding	corresponding	ADJ
eurjchem-2386	99	15	experimental	experimental	ADJ
eurjchem-2386	99	16	values	value	NOUN
eurjchem-2386	99	17	,	,	PUNCT
eurjchem-2386	99	18	but	but	CCONJ
eurjchem-2386	99	19	with	with	ADP
eurjchem-2386	99	20	some	some	DET
eurjchem-2386	99	21	insignificant	insignificant	ADJ
eurjchem-2386	99	22	variations	variation	NOUN
eurjchem-2386	99	23	observed	observe	VERB
eurjchem-2386	99	24	in	in	ADP
eurjchem-2386	99	25	the	the	DET
eurjchem-2386	99	26	bond	bond	NOUN
eurjchem-2386	99	27	length	length	NOUN
eurjchem-2386	99	28	(	(	PUNCT
eurjchem-2386	99	29	c13	c13	NOUN
eurjchem-2386	99	30	-	-	PUNCT
eurjchem-2386	99	31	c15	c15	NOUN
eurjchem-2386	99	32	)	)	PUNCT
eurjchem-2386	99	33	and	and	CCONJ
eurjchem-2386	99	34	bond	bond	NOUN
eurjchem-2386	99	35	angle	angle	NOUN
eurjchem-2386	99	36	(	(	PUNCT
eurjchem-2386	99	37	o1	o1	NOUN
eurjchem-2386	99	38	-	-	PUNCT
eurjchem-2386	99	39	n1	n1	NOUN
eurjchem-2386	99	40	-	-	PUNCT
eurjchem-2386	99	41	o2	o2	ADJ
eurjchem-2386	99	42	and	and	CCONJ
eurjchem-2386	99	43	c14c13	c14c13	NOUN
eurjchem-2386	99	44	-	-	PUNCT
eurjchem-2386	99	45	c16	c16	NOUN
eurjchem-2386	99	46	)	)	PUNCT
eurjchem-2386	99	47	.	.	PUNCT
eurjchem-2386	100	1	the	the	DET
eurjchem-2386	100	2	magnitude	magnitude	NOUN
eurjchem-2386	100	3	of	of	ADP
eurjchem-2386	100	4	torsion	torsion	NOUN
eurjchem-2386	100	5	around	around	ADP
eurjchem-2386	100	6	c2	c2	PROPN
eurjchem-2386	100	7	-	-	PUNCT
eurjchem-2386	100	8	c1	c1	PROPN
eurjchem-2386	100	9	-	-	PUNCT
eurjchem-2386	100	10	c7	c7	PROPN
eurjchem-2386	100	11	-	-	PUNCT
eurjchem-2386	100	12	c8	c8	PROPN
eurjchem-2386	100	13	is	be	AUX
eurjchem-2386	100	14	36.67	36.67	NUM
eurjchem-2386	100	15	°	°	NOUN
eurjchem-2386	100	16	,	,	PUNCT
eurjchem-2386	100	17	which	which	PRON
eurjchem-2386	100	18	is	be	AUX
eurjchem-2386	100	19	comparable	comparable	ADJ
eurjchem-2386	100	20	with	with	ADP
eurjchem-2386	100	21	the	the	DET
eurjchem-2386	100	22	theoretical	theoretical	ADJ
eurjchem-2386	100	23	value	value	NOUN
eurjchem-2386	100	24	.	.	PUNCT
eurjchem-2386	101	1	the	the	DET
eurjchem-2386	101	2	dihedral	dihedral	ADJ
eurjchem-2386	101	3	angle	angle	NOUN
eurjchem-2386	101	4	between	between	ADP
eurjchem-2386	101	5	the	the	DET
eurjchem-2386	101	6	two	two	NUM
eurjchem-2386	101	7	benzene	benzene	NOUN
eurjchem-2386	101	8	rings	ring	NOUN
eurjchem-2386	101	9	is	be	AUX
eurjchem-2386	101	10	37.03	37.03	NUM
eurjchem-2386	101	11	°	°	NOUN
eurjchem-2386	101	12	,	,	PUNCT
eurjchem-2386	101	13	which	which	PRON
eurjchem-2386	101	14	is	be	AUX
eurjchem-2386	101	15	consistent	consistent	ADJ
eurjchem-2386	101	16	with	with	ADP
eurjchem-2386	101	17	some	some	DET
eurjchem-2386	101	18	similar	similar	ADJ
eurjchem-2386	101	19	structures	structure	NOUN
eurjchem-2386	101	20	[	[	X
eurjchem-2386	101	21	39,40	39,40	NUM
eurjchem-2386	101	22	]	]	PUNCT
eurjchem-2386	101	23	.	.	PUNCT
eurjchem-2386	102	1	there	there	PRON
eurjchem-2386	102	2	exists	exist	VERB
eurjchem-2386	102	3	an	an	DET
eurjchem-2386	102	4	intermolecular	intermolecular	ADJ
eurjchem-2386	102	5	hydrogen	hydrogen	NOUN
eurjchem-2386	102	6	bond	bond	NOUN
eurjchem-2386	102	7	of	of	ADP
eurjchem-2386	102	8	type	type	NOUN
eurjchem-2386	102	9	c14	c14	NOUN
eurjchem-2386	102	10	-	-	PUNCT
eurjchem-2386	102	11	h14a···o1	h14a···o1	PROPN
eurjchem-2386	102	12	(	(	PUNCT
eurjchem-2386	102	13	table	table	NOUN
eurjchem-2386	102	14	3	3	NUM
eurjchem-2386	102	15	)	)	PUNCT
eurjchem-2386	102	16	.	.	PUNCT
eurjchem-2386	103	1	the	the	DET
eurjchem-2386	103	2	molecular	molecular	ADJ
eurjchem-2386	103	3	structure	structure	NOUN
eurjchem-2386	103	4	exhibits	exhibit	VERB
eurjchem-2386	103	5	two	two	NUM
eurjchem-2386	103	6	short	short	ADJ
eurjchem-2386	103	7	ring	ring	NOUN
eurjchem-2386	103	8	cg···cg	cg···cg	NOUN
eurjchem-2386	103	9	(	(	PUNCT
eurjchem-2386	103	10	ππ	ππ	NOUN
eurjchem-2386	103	11	)	)	PUNCT
eurjchem-2386	103	12	interactions	interaction	NOUN
eurjchem-2386	103	13	and	and	CCONJ
eurjchem-2386	103	14	their	their	PRON
eurjchem-2386	103	15	details	detail	NOUN
eurjchem-2386	103	16	are	be	AUX
eurjchem-2386	103	17	given	give	VERB
eurjchem-2386	103	18	in	in	ADP
eurjchem-2386	103	19	table	table	NOUN
eurjchem-2386	103	20	4	4	NUM
eurjchem-2386	103	21	.	.	PUNCT
eurjchem-2386	104	1	the	the	DET
eurjchem-2386	104	2	molecular	molecular	ADJ
eurjchem-2386	104	3	packing	packing	NOUN
eurjchem-2386	104	4	with	with	ADP
eurjchem-2386	104	5	c	c	NOUN
eurjchem-2386	104	6	-	-	PUNCT
eurjchem-2386	104	7	h···o	h···o	PROPN
eurjchem-2386	104	8	and	and	CCONJ
eurjchem-2386	104	9	π	π	PROPN
eurjchem-2386	104	10	-	-	PUNCT
eurjchem-2386	104	11	π	π	ADJ
eurjchem-2386	104	12	interactions	interaction	NOUN
eurjchem-2386	104	13	along	along	ADP
eurjchem-2386	104	14	the	the	DET
eurjchem-2386	104	15	a	a	DET
eurjchem-2386	104	16	-	-	PUNCT
eurjchem-2386	104	17	axis	axis	NOUN
eurjchem-2386	104	18	is	be	AUX
eurjchem-2386	104	19	shown	show	VERB
eurjchem-2386	104	20	in	in	ADP
eurjchem-2386	104	21	figure	figure	NOUN
eurjchem-2386	104	22	3	3	NUM
eurjchem-2386	104	23	.	.	PUNCT
eurjchem-2386	105	1	kumari	kumari	PROPN
eurjchem-2386	105	2	et	et	PROPN
eurjchem-2386	105	3	al	al	PROPN
eurjchem-2386	105	4	.	.	PUNCT
eurjchem-2386	105	5	/	/	SYM
eurjchem-2386	105	6	european	european	PROPN
eurjchem-2386	105	7	journal	journal	PROPN
eurjchem-2386	105	8	of	of	ADP
eurjchem-2386	105	9	chemistry	chemistry	NOUN
eurjchem-2386	105	10	14	14	NUM
eurjchem-2386	105	11	(	(	PUNCT
eurjchem-2386	105	12	1	1	NUM
eurjchem-2386	105	13	)	)	PUNCT
eurjchem-2386	105	14	(	(	PUNCT
eurjchem-2386	105	15	2023	2023	NUM
eurjchem-2386	105	16	)	)	PUNCT
eurjchem-2386	105	17	90	90	NUM
eurjchem-2386	105	18	-	-	SYM
eurjchem-2386	105	19	98	98	NUM
eurjchem-2386	105	20	93	93	NUM
eurjchem-2386	105	21	2023	2023	NUM
eurjchem-2386	105	22	–	–	PUNCT
eurjchem-2386	105	23	european	european	ADJ
eurjchem-2386	105	24	journal	journal	NOUN
eurjchem-2386	105	25	of	of	ADP
eurjchem-2386	105	26	chemistry	chemistry	NOUN
eurjchem-2386	105	27	–	–	PUNCT
eurjchem-2386	105	28	cc	cc	NOUN
eurjchem-2386	105	29	by	by	ADP
eurjchem-2386	105	30	nc	nc	PROPN
eurjchem-2386	105	31	–	–	PUNCT
eurjchem-2386	105	32	doi	doi	PROPN
eurjchem-2386	105	33	:	:	PUNCT
eurjchem-2386	105	34	10.5155	10.5155	NUM
eurjchem-2386	105	35	/	/	SYM
eurjchem-2386	105	36	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	105	37	-	-	PUNCT
eurjchem-2386	105	38	98.2386	98.2386	NUM
eurjchem-2386	105	39	table	table	NOUN
eurjchem-2386	105	40	4	4	NUM
eurjchem-2386	105	41	.	.	PUNCT
eurjchem-2386	106	1	π	π	X
eurjchem-2386	106	2	-	-	PUNCT
eurjchem-2386	106	3	π	π	ADJ
eurjchem-2386	106	4	interactions	interaction	NOUN
eurjchem-2386	106	5	involved	involve	VERB
eurjchem-2386	106	6	in	in	ADP
eurjchem-2386	106	7	4tbnb	4tbnb	PROPN
eurjchem-2386	106	8	.	.	PUNCT
eurjchem-2386	107	1	cgi	cgi	PROPN
eurjchem-2386	107	2	cgj	cgj	INTJ
eurjchem-2386	108	1	cgi···cgj	cgi···cgj	ADV
eurjchem-2386	108	2	α	α	PRON
eurjchem-2386	108	3	(	(	PUNCT
eurjchem-2386	108	4	°	°	PROPN
eurjchem-2386	108	5	)	)	PUNCT
eurjchem-2386	108	6	β	β	X
eurjchem-2386	108	7	(	(	PUNCT
eurjchem-2386	108	8	°	°	PROPN
eurjchem-2386	108	9	)	)	PUNCT
eurjchem-2386	108	10	γ	γ	PROPN
eurjchem-2386	108	11	(	(	PUNCT
eurjchem-2386	108	12	°	°	PROPN
eurjchem-2386	108	13	)	)	PUNCT
eurjchem-2386	108	14	cgi	cgi	NOUN
eurjchem-2386	108	15	(	(	PUNCT
eurjchem-2386	108	16	å	å	NOUN
eurjchem-2386	108	17	)	)	PUNCT
eurjchem-2386	108	18	cgj	cgj	INTJ
eurjchem-2386	108	19	(	(	PUNCT
eurjchem-2386	108	20	å	å	NOUN
eurjchem-2386	108	21	)	)	PUNCT
eurjchem-2386	108	22	cg1	cg1	NOUN
eurjchem-2386	108	23	cg2	cg2	NOUN
eurjchem-2386	108	24	i	i	PRON
eurjchem-2386	108	25	4.6084(12	4.6084(12	NUM
eurjchem-2386	108	26	)	)	PUNCT
eurjchem-2386	108	27	36.96(10	36.96(10	NUM
eurjchem-2386	108	28	)	)	PUNCT
eurjchem-2386	108	29	51.6	51.6	NUM
eurjchem-2386	108	30	17.6	17.6	NUM
eurjchem-2386	108	31	4.3934(8	4.3934(8	NUM
eurjchem-2386	108	32	)	)	PUNCT
eurjchem-2386	108	33	2.8614(8	2.8614(8	NUM
eurjchem-2386	108	34	)	)	PUNCT
eurjchem-2386	108	35	cg1	cg1	PROPN
eurjchem-2386	108	36	cg2	cg2	PROPN
eurjchem-2386	108	37	ii	ii	PROPN
eurjchem-2386	108	38	4.7740(12	4.7740(12	NUM
eurjchem-2386	108	39	)	)	PUNCT
eurjchem-2386	108	40	36.96(10	36.96(10	NUM
eurjchem-2386	108	41	)	)	PUNCT
eurjchem-2386	108	42	45.2	45.2	NUM
eurjchem-2386	108	43	26.4	26.4	NUM
eurjchem-2386	108	44	4.2756(8	4.2756(8	NOUN
eurjchem-2386	108	45	)	)	PUNCT
eurjchem-2386	108	46	3.3617(8	3.3617(8	NUM
eurjchem-2386	108	47	)	)	PUNCT
eurjchem-2386	108	48	*	*	PUNCT
eurjchem-2386	109	1	symmetry	symmetry	NOUN
eurjchem-2386	109	2	codes	code	NOUN
eurjchem-2386	109	3	:	:	PUNCT
eurjchem-2386	109	4	(	(	PUNCT
eurjchem-2386	109	5	i	i	NOUN
eurjchem-2386	109	6	)	)	PUNCT
eurjchem-2386	109	7	-x	-x	PROPN
eurjchem-2386	109	8	,	,	PUNCT
eurjchem-2386	109	9	-y	-y	PROPN
eurjchem-2386	109	10	,	,	PUNCT
eurjchem-2386	109	11	-z	-z	X
eurjchem-2386	109	12	;	;	PUNCT
eurjchem-2386	109	13	(	(	PUNCT
eurjchem-2386	109	14	ii	ii	NOUN
eurjchem-2386	109	15	)	)	PUNCT
eurjchem-2386	109	16	-x	-x	X
eurjchem-2386	109	17	,	,	PUNCT
eurjchem-2386	109	18	1	1	NUM
eurjchem-2386	109	19	-	-	SYM
eurjchem-2386	109	20	y	y	PROPN
eurjchem-2386	109	21	,	,	PUNCT
eurjchem-2386	109	22	-z	-z	X
eurjchem-2386	109	23	.	.	PUNCT
eurjchem-2386	109	24	cg1	cg1	PROPN
eurjchem-2386	109	25	:	:	PUNCT
eurjchem-2386	109	26	c1	c1	PROPN
eurjchem-2386	109	27	-	-	PUNCT
eurjchem-2386	109	28	c2	c2	PROPN
eurjchem-2386	109	29	-	-	PUNCT
eurjchem-2386	109	30	c3	c3	PROPN
eurjchem-2386	109	31	-	-	PUNCT
eurjchem-2386	109	32	c4	c4	NOUN
eurjchem-2386	109	33	-	-	PUNCT
eurjchem-2386	109	34	c5	c5	PROPN
eurjchem-2386	109	35	-	-	PUNCT
eurjchem-2386	109	36	c6	c6	PROPN
eurjchem-2386	109	37	,	,	PUNCT
eurjchem-2386	109	38	cg2	cg2	PROPN
eurjchem-2386	109	39	:	:	PUNCT
eurjchem-2386	109	40	c7	c7	PROPN
eurjchem-2386	109	41	-	-	PUNCT
eurjchem-2386	109	42	c8	c8	PROPN
eurjchem-2386	109	43	-	-	PUNCT
eurjchem-2386	109	44	c9	c9	NOUN
eurjchem-2386	109	45	-	-	PUNCT
eurjchem-2386	109	46	c10	c10	VERB
eurjchem-2386	109	47	-	-	PUNCT
eurjchem-2386	109	48	c11	c11	NOUN
eurjchem-2386	109	49	-	-	PUNCT
eurjchem-2386	109	50	c12	c12	NOUN
eurjchem-2386	109	51	.	.	PUNCT
eurjchem-2386	109	52	table	table	PROPN
eurjchem-2386	109	53	5	5	NUM
eurjchem-2386	109	54	.	.	PUNCT
eurjchem-2386	109	55	chemical	chemical	ADJ
eurjchem-2386	109	56	reactivity	reactivity	NOUN
eurjchem-2386	109	57	parameters	parameter	NOUN
eurjchem-2386	109	58	and	and	CCONJ
eurjchem-2386	109	59	homo	homo	NOUN
eurjchem-2386	109	60	lumo	lumo	NOUN
eurjchem-2386	109	61	energies	energy	NOUN
eurjchem-2386	109	62	of	of	ADP
eurjchem-2386	109	63	4tbnb	4tbnb	PROPN
eurjchem-2386	109	64	.	.	PUNCT
eurjchem-2386	110	1	parameters	parameter	NOUN
eurjchem-2386	110	2	formula	formula	VERB
eurjchem-2386	110	3	value	value	NOUN
eurjchem-2386	110	4	homo	homo	NOUN
eurjchem-2386	110	5	energy	energy	NOUN
eurjchem-2386	110	6	eh	eh	INTJ
eurjchem-2386	110	7	-6.81	-6.81	NOUN
eurjchem-2386	110	8	ev	ev	PROPN
eurjchem-2386	110	9	lumo	lumo	PROPN
eurjchem-2386	110	10	energy	energy	PROPN
eurjchem-2386	111	1	el	el	PROPN
eurjchem-2386	111	2	-2.84	-2.84	PROPN
eurjchem-2386	111	3	ev	ev	INTJ
eurjchem-2386	111	4	energy	energy	NOUN
eurjchem-2386	111	5	gap	gap	NOUN
eurjchem-2386	111	6	δe	δe	NOUN
eurjchem-2386	111	7	=	=	NOUN
eurjchem-2386	111	8	|eh	|eh	ADP
eurjchem-2386	111	9	-el|	-el|	ADP
eurjchem-2386	111	10	3.97	3.97	NUM
eurjchem-2386	111	11	ev	ev	ADP
eurjchem-2386	111	12	ionization	ionization	NOUN
eurjchem-2386	111	13	potential	potential	NOUN
eurjchem-2386	112	1	i	i	PRON
eurjchem-2386	112	2	=	=	PUNCT
eurjchem-2386	112	3	eh	eh	INTJ
eurjchem-2386	112	4	6.81	6.81	NUM
eurjchem-2386	112	5	ev	ev	INTJ
eurjchem-2386	112	6	electron	electron	NOUN
eurjchem-2386	112	7	affinity	affinity	NOUN
eurjchem-2386	112	8	a	a	PRON
eurjchem-2386	112	9	=	=	SYM
eurjchem-2386	112	10	el	el	PROPN
eurjchem-2386	112	11	2.84	2.84	NUM
eurjchem-2386	112	12	ev	ev	ADP
eurjchem-2386	112	13	chemical	chemical	PROPN
eurjchem-2386	112	14	hardness	hardness	PROPN
eurjchem-2386	112	15	η	η	PROPN
eurjchem-2386	112	16	=	=	PROPN
eurjchem-2386	112	17	δe/2	δe/2	PROPN
eurjchem-2386	112	18	1.98	1.98	NUM
eurjchem-2386	112	19	ev	ev	ADP
eurjchem-2386	112	20	chemical	chemical	ADJ
eurjchem-2386	112	21	potential	potential	NOUN
eurjchem-2386	112	22	μ	μ	PROPN
eurjchem-2386	112	23	=	=	SYM
eurjchem-2386	112	24	-χ	-χ	PROPN
eurjchem-2386	112	25	-4.82	-4.82	NUM
eurjchem-2386	112	26	ev	ev	ADP
eurjchem-2386	112	27	electronegativity	electronegativity	NOUN
eurjchem-2386	112	28	χ	χ	NOUN
eurjchem-2386	112	29	=	=	PUNCT
eurjchem-2386	112	30	(	(	PUNCT
eurjchem-2386	112	31	i	i	NOUN
eurjchem-2386	112	32	+	+	CCONJ
eurjchem-2386	112	33	a)/2	a)/2	PROPN
eurjchem-2386	112	34	4.82	4.82	NUM
eurjchem-2386	112	35	ev	ev	ADP
eurjchem-2386	112	36	chemical	chemical	PROPN
eurjchem-2386	112	37	softness	softness	NOUN
eurjchem-2386	112	38	σ	σ	X
eurjchem-2386	112	39	=	=	SYM
eurjchem-2386	112	40	1/2η	1/2η	NUM
eurjchem-2386	112	41	0.25	0.25	NUM
eurjchem-2386	112	42	ev-1	ev-1	PUNCT
eurjchem-2386	112	43	global	global	ADJ
eurjchem-2386	112	44	electrophilicity	electrophilicity	PROPN
eurjchem-2386	112	45	ω	ω	PROPN
eurjchem-2386	112	46	=	=	SYM
eurjchem-2386	112	47	μ2/2η	μ2/2η	PROPN
eurjchem-2386	112	48	5.86	5.86	NUM
eurjchem-2386	112	49	ev	ev	PRON
eurjchem-2386	112	50	figure	figure	NOUN
eurjchem-2386	112	51	3	3	X
eurjchem-2386	112	52	.	.	PUNCT
eurjchem-2386	112	53	molecular	molecular	ADJ
eurjchem-2386	112	54	packing	packing	NOUN
eurjchem-2386	112	55	showing	show	VERB
eurjchem-2386	112	56	the	the	DET
eurjchem-2386	112	57	intermolecular	intermolecular	ADJ
eurjchem-2386	112	58	hydrogen	hydrogen	NOUN
eurjchem-2386	112	59	bonding	bonding	NOUN
eurjchem-2386	112	60	c	c	NOUN
eurjchem-2386	112	61	-	-	PUNCT
eurjchem-2386	112	62	h···o	h···o	PROPN
eurjchem-2386	112	63	interaction	interaction	NOUN
eurjchem-2386	112	64	,	,	PUNCT
eurjchem-2386	112	65	and	and	CCONJ
eurjchem-2386	112	66	π···π	π···π	NOUN
eurjchem-2386	112	67	interactions	interaction	NOUN
eurjchem-2386	112	68	in	in	ADP
eurjchem-2386	112	69	4tbnb	4tbnb	NUM
eurjchem-2386	112	70	along	along	ADP
eurjchem-2386	112	71	the	the	DET
eurjchem-2386	112	72	a	a	DET
eurjchem-2386	112	73	-	-	PUNCT
eurjchem-2386	112	74	axis	axis	NOUN
eurjchem-2386	112	75	.	.	PUNCT
eurjchem-2386	113	1	3.2	3.2	NUM
eurjchem-2386	113	2	.	.	PUNCT
eurjchem-2386	113	3	frontier	frontier	NOUN
eurjchem-2386	113	4	molecular	molecular	ADJ
eurjchem-2386	113	5	orbital	orbital	ADJ
eurjchem-2386	113	6	analysis	analysis	NOUN
eurjchem-2386	113	7	(	(	PUNCT
eurjchem-2386	113	8	fmo	fmo	NOUN
eurjchem-2386	113	9	)	)	PUNCT
eurjchem-2386	113	10	frontier	frontier	NOUN
eurjchem-2386	113	11	molecular	molecular	ADJ
eurjchem-2386	113	12	orbitals	orbital	NOUN
eurjchem-2386	113	13	(	(	PUNCT
eurjchem-2386	113	14	homo	homo	NOUN
eurjchem-2386	113	15	and	and	CCONJ
eurjchem-2386	113	16	lumo	lumo	NOUN
eurjchem-2386	113	17	)	)	PUNCT
eurjchem-2386	113	18	are	be	AUX
eurjchem-2386	113	19	a	a	DET
eurjchem-2386	113	20	highly	highly	ADV
eurjchem-2386	113	21	effective	effective	ADJ
eurjchem-2386	113	22	parameter	parameter	NOUN
eurjchem-2386	113	23	for	for	ADP
eurjchem-2386	113	24	finding	find	VERB
eurjchem-2386	113	25	the	the	DET
eurjchem-2386	113	26	chemical	chemical	NOUN
eurjchem-2386	113	27	reactivity	reactivity	NOUN
eurjchem-2386	113	28	of	of	ADP
eurjchem-2386	113	29	compounds	compound	NOUN
eurjchem-2386	113	30	in	in	ADP
eurjchem-2386	113	31	quantum	quantum	ADJ
eurjchem-2386	113	32	chemistry	chemistry	NOUN
eurjchem-2386	113	33	[	[	X
eurjchem-2386	113	34	41	41	NUM
eurjchem-2386	113	35	]	]	PUNCT
eurjchem-2386	113	36	.	.	PUNCT
eurjchem-2386	114	1	fmo	fmo	NOUN
eurjchem-2386	114	2	calculations	calculation	NOUN
eurjchem-2386	114	3	have	have	AUX
eurjchem-2386	114	4	been	be	AUX
eurjchem-2386	114	5	performed	perform	VERB
eurjchem-2386	114	6	using	use	VERB
eurjchem-2386	114	7	the	the	DET
eurjchem-2386	114	8	dft	dft	PROPN
eurjchem-2386	114	9	(	(	PUNCT
eurjchem-2386	114	10	b3lyp/6	b3lyp/6	PROPN
eurjchem-2386	114	11	-	-	NOUN
eurjchem-2386	114	12	311++g(d	311++g(d	ADJ
eurjchem-2386	114	13	,	,	PUNCT
eurjchem-2386	114	14	p	p	NOUN
eurjchem-2386	114	15	)	)	PUNCT
eurjchem-2386	114	16	)	)	PUNCT
eurjchem-2386	114	17	basis	basis	NOUN
eurjchem-2386	114	18	set	set	NOUN
eurjchem-2386	114	19	and	and	CCONJ
eurjchem-2386	114	20	the	the	DET
eurjchem-2386	114	21	energies	energy	NOUN
eurjchem-2386	114	22	of	of	ADP
eurjchem-2386	114	23	the	the	DET
eurjchem-2386	114	24	homo	homo	NOUN
eurjchem-2386	114	25	and	and	CCONJ
eurjchem-2386	114	26	lumo	lumo	NOUN
eurjchem-2386	114	27	orbitals	orbital	NOUN
eurjchem-2386	114	28	are	be	AUX
eurjchem-2386	114	29	2.8381	2.8381	NUM
eurjchem-2386	114	30	and	and	CCONJ
eurjchem-2386	114	31	-6.8060	-6.8060	NOUN
eurjchem-2386	114	32	ev	ev	NOUN
eurjchem-2386	114	33	,	,	PUNCT
eurjchem-2386	114	34	respectively	respectively	ADV
eurjchem-2386	114	35	(	(	PUNCT
eurjchem-2386	114	36	figure	figure	NOUN
eurjchem-2386	114	37	4	4	NUM
eurjchem-2386	114	38	)	)	PUNCT
eurjchem-2386	114	39	.	.	PUNCT
eurjchem-2386	115	1	the	the	DET
eurjchem-2386	115	2	energy	energy	NOUN
eurjchem-2386	115	3	gap	gap	NOUN
eurjchem-2386	115	4	between	between	ADP
eurjchem-2386	115	5	homo	homo	NOUN
eurjchem-2386	115	6	and	and	CCONJ
eurjchem-2386	115	7	lumo	lumo	NOUN
eurjchem-2386	115	8	is	be	AUX
eurjchem-2386	115	9	3.97	3.97	NUM
eurjchem-2386	115	10	ev	ev	NOUN
eurjchem-2386	115	11	and	and	CCONJ
eurjchem-2386	115	12	refers	refer	VERB
eurjchem-2386	115	13	to	to	ADP
eurjchem-2386	115	14	a	a	DET
eurjchem-2386	115	15	soft	soft	ADJ
eurjchem-2386	115	16	molecule	molecule	NOUN
eurjchem-2386	115	17	,	,	PUNCT
eurjchem-2386	115	18	less	less	ADV
eurjchem-2386	115	19	stable	stable	ADJ
eurjchem-2386	115	20	and	and	CCONJ
eurjchem-2386	115	21	easy	easy	ADJ
eurjchem-2386	115	22	transfer	transfer	NOUN
eurjchem-2386	115	23	of	of	ADP
eurjchem-2386	115	24	electrons	electron	NOUN
eurjchem-2386	115	25	from	from	ADP
eurjchem-2386	115	26	homo	homo	NOUN
eurjchem-2386	115	27	to	to	ADP
eurjchem-2386	115	28	lumo	lumo	NOUN
eurjchem-2386	115	29	(	(	PUNCT
eurjchem-2386	115	30	figure	figure	NOUN
eurjchem-2386	115	31	4	4	NUM
eurjchem-2386	115	32	)	)	PUNCT
eurjchem-2386	115	33	.	.	PUNCT
eurjchem-2386	116	1	a	a	DET
eurjchem-2386	116	2	small	small	ADJ
eurjchem-2386	116	3	value	value	NOUN
eurjchem-2386	116	4	of	of	ADP
eurjchem-2386	116	5	the	the	DET
eurjchem-2386	116	6	orbital	orbital	ADJ
eurjchem-2386	116	7	energy	energy	NOUN
eurjchem-2386	116	8	gap	gap	NOUN
eurjchem-2386	116	9	represents	represent	VERB
eurjchem-2386	116	10	the	the	DET
eurjchem-2386	116	11	molecule	molecule	NOUN
eurjchem-2386	116	12	as	as	ADP
eurjchem-2386	116	13	soft	soft	ADJ
eurjchem-2386	116	14	,	,	PUNCT
eurjchem-2386	116	15	unstable	unstable	ADJ
eurjchem-2386	116	16	,	,	PUNCT
eurjchem-2386	116	17	and	and	CCONJ
eurjchem-2386	116	18	chemically	chemically	ADV
eurjchem-2386	116	19	reactive	reactive	ADJ
eurjchem-2386	116	20	,	,	PUNCT
eurjchem-2386	116	21	while	while	SCONJ
eurjchem-2386	116	22	a	a	DET
eurjchem-2386	116	23	large	large	ADJ
eurjchem-2386	116	24	value	value	NOUN
eurjchem-2386	116	25	of	of	ADP
eurjchem-2386	116	26	the	the	DET
eurjchem-2386	116	27	orbital	orbital	ADJ
eurjchem-2386	116	28	energy	energy	NOUN
eurjchem-2386	116	29	gap	gap	NOUN
eurjchem-2386	116	30	represents	represent	VERB
eurjchem-2386	116	31	the	the	DET
eurjchem-2386	116	32	molecule	molecule	NOUN
eurjchem-2386	116	33	as	as	ADP
eurjchem-2386	116	34	hard	hard	ADJ
eurjchem-2386	116	35	,	,	PUNCT
eurjchem-2386	116	36	stable	stable	ADJ
eurjchem-2386	116	37	,	,	PUNCT
eurjchem-2386	116	38	and	and	CCONJ
eurjchem-2386	116	39	chemically	chemically	ADV
eurjchem-2386	116	40	less	less	ADV
eurjchem-2386	116	41	reactive	reactive	ADJ
eurjchem-2386	116	42	[	[	X
eurjchem-2386	116	43	42	42	NUM
eurjchem-2386	116	44	]	]	PUNCT
eurjchem-2386	116	45	.	.	PUNCT
eurjchem-2386	117	1	the	the	DET
eurjchem-2386	117	2	chemical	chemical	NOUN
eurjchem-2386	117	3	reactivity	reactivity	NOUN
eurjchem-2386	117	4	parameters	parameter	NOUN
eurjchem-2386	117	5	of	of	ADP
eurjchem-2386	117	6	the	the	DET
eurjchem-2386	117	7	molecule	molecule	NOUN
eurjchem-2386	117	8	,	,	PUNCT
eurjchem-2386	117	9	such	such	ADJ
eurjchem-2386	117	10	as	as	ADP
eurjchem-2386	117	11	the	the	DET
eurjchem-2386	117	12	chemical	chemical	NOUN
eurjchem-2386	117	13	softness	softness	NOUN
eurjchem-2386	117	14	(	(	PUNCT
eurjchem-2386	117	15	σ	σ	NOUN
eurjchem-2386	117	16	)	)	PUNCT
eurjchem-2386	117	17	,	,	PUNCT
eurjchem-2386	117	18	chemical	chemical	NOUN
eurjchem-2386	117	19	potential	potential	NOUN
eurjchem-2386	117	20	(	(	PUNCT
eurjchem-2386	117	21	μ	μ	NOUN
eurjchem-2386	117	22	)	)	PUNCT
eurjchem-2386	117	23	,	,	PUNCT
eurjchem-2386	117	24	electrophilicity	electrophilicity	NOUN
eurjchem-2386	117	25	index	index	NOUN
eurjchem-2386	117	26	(	(	PUNCT
eurjchem-2386	117	27	ω	ω	NOUN
eurjchem-2386	117	28	)	)	PUNCT
eurjchem-2386	117	29	,	,	PUNCT
eurjchem-2386	117	30	and	and	CCONJ
eurjchem-2386	117	31	chemical	chemical	ADJ
eurjchem-2386	117	32	hardness	hardness	NOUN
eurjchem-2386	117	33	(	(	PUNCT
eurjchem-2386	117	34	η	η	NOUN
eurjchem-2386	117	35	)	)	PUNCT
eurjchem-2386	117	36	have	have	AUX
eurjchem-2386	117	37	been	be	AUX
eurjchem-2386	117	38	calculated	calculate	VERB
eurjchem-2386	117	39	using	use	VERB
eurjchem-2386	117	40	the	the	DET
eurjchem-2386	117	41	energies	energy	NOUN
eurjchem-2386	117	42	of	of	ADP
eurjchem-2386	117	43	the	the	DET
eurjchem-2386	117	44	homo	homo	NOUN
eurjchem-2386	117	45	and	and	CCONJ
eurjchem-2386	117	46	lumo	lumo	NOUN
eurjchem-2386	117	47	orbitals	orbital	NOUN
eurjchem-2386	117	48	using	use	VERB
eurjchem-2386	117	49	the	the	DET
eurjchem-2386	117	50	koopman	koopman	PROPN
eurjchem-2386	117	51	theorem	theorem	PROPN
eurjchem-2386	117	52	(	(	PUNCT
eurjchem-2386	117	53	table	table	NOUN
eurjchem-2386	117	54	5	5	NUM
eurjchem-2386	117	55	)	)	PUNCT
eurjchem-2386	118	1	[	[	X
eurjchem-2386	118	2	43	43	NUM
eurjchem-2386	118	3	]	]	PUNCT
eurjchem-2386	118	4	.	.	PUNCT
eurjchem-2386	119	1	ionization	ionization	NOUN
eurjchem-2386	119	2	potential	potential	NOUN
eurjchem-2386	119	3	(	(	PUNCT
eurjchem-2386	119	4	i	i	NOUN
eurjchem-2386	119	5	)	)	PUNCT
eurjchem-2386	119	6	represents	represent	VERB
eurjchem-2386	119	7	the	the	DET
eurjchem-2386	119	8	electron	electron	NOUN
eurjchem-2386	119	9	-	-	PUNCT
eurjchem-2386	119	10	donating	donate	VERB
eurjchem-2386	119	11	power	power	NOUN
eurjchem-2386	119	12	of	of	ADP
eurjchem-2386	119	13	a	a	DET
eurjchem-2386	119	14	molecule	molecule	NOUN
eurjchem-2386	119	15	,	,	PUNCT
eurjchem-2386	119	16	whereas	whereas	SCONJ
eurjchem-2386	119	17	the	the	DET
eurjchem-2386	119	18	electron	electron	NOUN
eurjchem-2386	119	19	affinity	affinity	NOUN
eurjchem-2386	119	20	(	(	PUNCT
eurjchem-2386	119	21	a	a	PRON
eurjchem-2386	119	22	)	)	PUNCT
eurjchem-2386	119	23	represents	represent	VERB
eurjchem-2386	119	24	the	the	DET
eurjchem-2386	119	25	ability	ability	NOUN
eurjchem-2386	119	26	of	of	ADP
eurjchem-2386	119	27	a	a	DET
eurjchem-2386	119	28	molecule	molecule	NOUN
eurjchem-2386	119	29	to	to	PART
eurjchem-2386	119	30	accept	accept	VERB
eurjchem-2386	119	31	the	the	DET
eurjchem-2386	119	32	electron	electron	NOUN
eurjchem-2386	119	33	.	.	PUNCT
eurjchem-2386	120	1	hardness	hardness	PROPN
eurjchem-2386	120	2	(	(	PUNCT
eurjchem-2386	120	3	η	η	NOUN
eurjchem-2386	120	4	)	)	PUNCT
eurjchem-2386	120	5	is	be	AUX
eurjchem-2386	120	6	a	a	DET
eurjchem-2386	120	7	measure	measure	NOUN
eurjchem-2386	120	8	for	for	ADP
eurjchem-2386	120	9	resistance	resistance	NOUN
eurjchem-2386	120	10	to	to	ADP
eurjchem-2386	120	11	deformation	deformation	NOUN
eurjchem-2386	120	12	or	or	CCONJ
eurjchem-2386	120	13	change	change	NOUN
eurjchem-2386	120	14	,	,	PUNCT
eurjchem-2386	120	15	whereas	whereas	SCONJ
eurjchem-2386	120	16	softness	softness	NOUN
eurjchem-2386	120	17	(	(	PUNCT
eurjchem-2386	120	18	σ	σ	NOUN
eurjchem-2386	120	19	)	)	PUNCT
eurjchem-2386	120	20	is	be	AUX
eurjchem-2386	120	21	the	the	DET
eurjchem-2386	120	22	reciprocal	reciprocal	NOUN
eurjchem-2386	120	23	of	of	ADP
eurjchem-2386	120	24	hardness	hardness	NOUN
eurjchem-2386	120	25	.	.	PUNCT
eurjchem-2386	121	1	electronegativity	electronegativity	NOUN
eurjchem-2386	121	2	(	(	PUNCT
eurjchem-2386	121	3	χ	χ	X
eurjchem-2386	121	4	)	)	PUNCT
eurjchem-2386	121	5	is	be	AUX
eurjchem-2386	121	6	the	the	DET
eurjchem-2386	121	7	tendency	tendency	NOUN
eurjchem-2386	121	8	of	of	ADP
eurjchem-2386	121	9	an	an	DET
eurjchem-2386	121	10	atom	atom	NOUN
eurjchem-2386	121	11	in	in	ADP
eurjchem-2386	121	12	a	a	DET
eurjchem-2386	121	13	molecule	molecule	NOUN
eurjchem-2386	121	14	to	to	PART
eurjchem-2386	121	15	attract	attract	VERB
eurjchem-2386	121	16	shared	shared	ADJ
eurjchem-2386	121	17	electrons	electron	NOUN
eurjchem-2386	121	18	.	.	PUNCT
eurjchem-2386	122	1	the	the	DET
eurjchem-2386	122	2	chemical	chemical	ADJ
eurjchem-2386	122	3	potential	potential	NOUN
eurjchem-2386	122	4	(	(	PUNCT
eurjchem-2386	122	5	μ	μ	NOUN
eurjchem-2386	122	6	)	)	PUNCT
eurjchem-2386	122	7	of	of	ADP
eurjchem-2386	122	8	the	the	DET
eurjchem-2386	122	9	molecule	molecule	NOUN
eurjchem-2386	122	10	is	be	AUX
eurjchem-2386	122	11	expressed	express	VERB
eurjchem-2386	122	12	as	as	ADP
eurjchem-2386	122	13	μ	μ	NOUN
eurjchem-2386	122	14	=	=	SYM
eurjchem-2386	123	1	-χ	-χ	PROPN
eurjchem-2386	123	2	.	.	PUNCT
eurjchem-2386	124	1	electrophilicity	electrophilicity	NOUN
eurjchem-2386	124	2	(	(	PUNCT
eurjchem-2386	124	3	ω	ω	NOUN
eurjchem-2386	124	4	)	)	PUNCT
eurjchem-2386	124	5	specifies	specify	VERB
eurjchem-2386	124	6	the	the	DET
eurjchem-2386	124	7	electrophilic	electrophilic	ADJ
eurjchem-2386	124	8	power	power	NOUN
eurjchem-2386	124	9	of	of	ADP
eurjchem-2386	124	10	a	a	DET
eurjchem-2386	124	11	molecule	molecule	NOUN
eurjchem-2386	124	12	[	[	X
eurjchem-2386	124	13	44	44	NUM
eurjchem-2386	124	14	]	]	PUNCT
eurjchem-2386	124	15	.	.	PUNCT
eurjchem-2386	125	1	3.3	3.3	NUM
eurjchem-2386	125	2	.	.	PUNCT
eurjchem-2386	126	1	molecular	molecular	ADJ
eurjchem-2386	126	2	electrostatic	electrostatic	ADJ
eurjchem-2386	126	3	potential	potential	NOUN
eurjchem-2386	126	4	the	the	DET
eurjchem-2386	126	5	molecular	molecular	ADJ
eurjchem-2386	126	6	electrostatic	electrostatic	ADJ
eurjchem-2386	126	7	map	map	NOUN
eurjchem-2386	126	8	(	(	PUNCT
eurjchem-2386	126	9	mep	mep	PROPN
eurjchem-2386	126	10	)	)	PUNCT
eurjchem-2386	126	11	is	be	AUX
eurjchem-2386	126	12	related	relate	VERB
eurjchem-2386	126	13	to	to	ADP
eurjchem-2386	126	14	the	the	DET
eurjchem-2386	126	15	electronic	electronic	ADJ
eurjchem-2386	126	16	density	density	NOUN
eurjchem-2386	126	17	and	and	CCONJ
eurjchem-2386	126	18	is	be	AUX
eurjchem-2386	126	19	a	a	DET
eurjchem-2386	126	20	useful	useful	ADJ
eurjchem-2386	126	21	visual	visual	ADJ
eurjchem-2386	126	22	descriptor	descriptor	NOUN
eurjchem-2386	126	23	to	to	PART
eurjchem-2386	126	24	determine	determine	VERB
eurjchem-2386	126	25	the	the	DET
eurjchem-2386	126	26	sites	site	NOUN
eurjchem-2386	126	27	of	of	ADP
eurjchem-2386	126	28	electrophilic	electrophilic	ADJ
eurjchem-2386	126	29	and	and	CCONJ
eurjchem-2386	126	30	nucleophilic	nucleophilic	ADJ
eurjchem-2386	126	31	reactions	reaction	NOUN
eurjchem-2386	126	32	in	in	ADP
eurjchem-2386	126	33	studies	study	NOUN
eurjchem-2386	126	34	of	of	ADP
eurjchem-2386	126	35	biological	biological	ADJ
eurjchem-2386	126	36	identification	identification	NOUN
eurjchem-2386	126	37	,	,	PUNCT
eurjchem-2386	126	38	as	as	ADV
eurjchem-2386	126	39	well	well	ADV
eurjchem-2386	126	40	as	as	ADP
eurjchem-2386	126	41	hydrogen	hydrogen	NOUN
eurjchem-2386	126	42	bond	bond	NOUN
eurjchem-2386	126	43	interactions	interaction	NOUN
eurjchem-2386	127	1	[	[	X
eurjchem-2386	127	2	45,46	45,46	NOUN
eurjchem-2386	127	3	]	]	PUNCT
eurjchem-2386	127	4	.	.	PUNCT
eurjchem-2386	128	1	the	the	DET
eurjchem-2386	128	2	negative	negative	ADJ
eurjchem-2386	128	3	region	region	NOUN
eurjchem-2386	128	4	(	(	PUNCT
eurjchem-2386	128	5	red	red	PROPN
eurjchem-2386	128	6	)	)	PUNCT
eurjchem-2386	128	7	of	of	ADP
eurjchem-2386	128	8	mep	mep	PROPN
eurjchem-2386	128	9	refers	refer	VERB
eurjchem-2386	128	10	to	to	ADP
eurjchem-2386	128	11	electrophilic	electrophilic	ADJ
eurjchem-2386	128	12	reactivity	reactivity	NOUN
eurjchem-2386	128	13	,	,	PUNCT
eurjchem-2386	128	14	whereas	whereas	SCONJ
eurjchem-2386	128	15	the	the	DET
eurjchem-2386	128	16	positive	positive	ADJ
eurjchem-2386	128	17	portion	portion	NOUN
eurjchem-2386	128	18	(	(	PUNCT
eurjchem-2386	128	19	blue	blue	ADJ
eurjchem-2386	128	20	)	)	PUNCT
eurjchem-2386	128	21	refers	refer	VERB
eurjchem-2386	128	22	to	to	ADP
eurjchem-2386	128	23	nucleophilic	nucleophilic	ADJ
eurjchem-2386	128	24	reactivity	reactivity	NOUN
eurjchem-2386	128	25	,	,	PUNCT
eurjchem-2386	128	26	and	and	CCONJ
eurjchem-2386	128	27	the	the	DET
eurjchem-2386	128	28	green	green	ADJ
eurjchem-2386	128	29	colour	colour	NOUN
eurjchem-2386	128	30	indicates	indicate	VERB
eurjchem-2386	128	31	the	the	DET
eurjchem-2386	128	32	neutral	neutral	ADJ
eurjchem-2386	128	33	potential	potential	NOUN
eurjchem-2386	128	34	.	.	PUNCT
eurjchem-2386	129	1	the	the	DET
eurjchem-2386	129	2	mep	mep	PROPN
eurjchem-2386	129	3	map	map	NOUN
eurjchem-2386	129	4	of	of	ADP
eurjchem-2386	129	5	4tbnb	4tbnb	PROPN
eurjchem-2386	129	6	is	be	AUX
eurjchem-2386	129	7	shown	show	VERB
eurjchem-2386	129	8	in	in	ADP
eurjchem-2386	129	9	figure	figure	NOUN
eurjchem-2386	129	10	5	5	NUM
eurjchem-2386	129	11	,	,	PUNCT
eurjchem-2386	129	12	in	in	ADP
eurjchem-2386	129	13	which	which	PRON
eurjchem-2386	129	14	the	the	DET
eurjchem-2386	129	15	blue	blue	ADJ
eurjchem-2386	129	16	region	region	NOUN
eurjchem-2386	129	17	over	over	ADP
eurjchem-2386	129	18	the	the	DET
eurjchem-2386	129	19	hydrogen	hydrogen	NOUN
eurjchem-2386	129	20	atoms	atom	NOUN
eurjchem-2386	129	21	indicates	indicate	VERB
eurjchem-2386	129	22	an	an	DET
eurjchem-2386	129	23	electron	electron	NOUN
eurjchem-2386	129	24	-	-	PUNCT
eurjchem-2386	129	25	deficient	deficient	ADJ
eurjchem-2386	129	26	site	site	NOUN
eurjchem-2386	129	27	(	(	PUNCT
eurjchem-2386	129	28	nucleophilic	nucleophilic	ADJ
eurjchem-2386	129	29	reactivity	reactivity	NOUN
eurjchem-2386	129	30	)	)	PUNCT
eurjchem-2386	129	31	while	while	SCONJ
eurjchem-2386	129	32	the	the	DET
eurjchem-2386	129	33	red	red	ADJ
eurjchem-2386	129	34	region	region	NOUN
eurjchem-2386	129	35	around	around	ADP
eurjchem-2386	129	36	the	the	DET
eurjchem-2386	129	37	o1	o1	NOUN
eurjchem-2386	129	38	and	and	CCONJ
eurjchem-2386	129	39	o2	o2	ADJ
eurjchem-2386	129	40	atoms	atom	NOUN
eurjchem-2386	129	41	indicates	indicate	VERB
eurjchem-2386	129	42	an	an	DET
eurjchem-2386	129	43	electron	electron	NOUN
eurjchem-2386	129	44	-	-	PUNCT
eurjchem-2386	129	45	rich	rich	ADJ
eurjchem-2386	129	46	site	site	NOUN
eurjchem-2386	129	47	(	(	PUNCT
eurjchem-2386	129	48	electrophilic	electrophilic	ADJ
eurjchem-2386	129	49	reactivity	reactivity	NOUN
eurjchem-2386	129	50	)	)	PUNCT
eurjchem-2386	129	51	that	that	PRON
eurjchem-2386	129	52	results	result	VERB
eurjchem-2386	129	53	in	in	ADP
eurjchem-2386	129	54	the	the	DET
eurjchem-2386	129	55	formation	formation	NOUN
eurjchem-2386	129	56	of	of	ADP
eurjchem-2386	129	57	ch···o	ch···o	NOUN
eurjchem-2386	129	58	interactions	interaction	NOUN
eurjchem-2386	129	59	.	.	PUNCT
eurjchem-2386	130	1	molecular	molecular	ADJ
eurjchem-2386	130	2	electrostatic	electrostatic	ADJ
eurjchem-2386	130	3	potential	potential	NOUN
eurjchem-2386	130	4	(	(	PUNCT
eurjchem-2386	130	5	mep	mep	PROPN
eurjchem-2386	130	6	)	)	PUNCT
eurjchem-2386	130	7	map	map	NOUN
eurjchem-2386	130	8	is	be	AUX
eurjchem-2386	130	9	useful	useful	ADJ
eurjchem-2386	130	10	for	for	ADP
eurjchem-2386	130	11	molecular	molecular	ADJ
eurjchem-2386	130	12	docking	docking	NOUN
eurjchem-2386	130	13	analysis	analysis	NOUN
eurjchem-2386	130	14	,	,	PUNCT
eurjchem-2386	130	15	as	as	SCONJ
eurjchem-2386	130	16	it	it	PRON
eurjchem-2386	130	17	helps	helps	AUX
eurjchem-2386	130	18	identify	identify	VERB
eurjchem-2386	130	19	binding	binding	ADJ
eurjchem-2386	130	20	sites	site	NOUN
eurjchem-2386	130	21	on	on	ADP
eurjchem-2386	130	22	the	the	DET
eurjchem-2386	130	23	receptor	receptor	NOUN
eurjchem-2386	130	24	and	and	CCONJ
eurjchem-2386	130	25	understand	understand	VERB
eurjchem-2386	130	26	the	the	DET
eurjchem-2386	130	27	interactions	interaction	NOUN
eurjchem-2386	130	28	that	that	PRON
eurjchem-2386	130	29	occur	occur	VERB
eurjchem-2386	130	30	between	between	ADP
eurjchem-2386	130	31	the	the	DET
eurjchem-2386	130	32	ligand	ligand	NOUN
eurjchem-2386	130	33	and	and	CCONJ
eurjchem-2386	130	34	the	the	DET
eurjchem-2386	130	35	receptor	receptor	NOUN
eurjchem-2386	130	36	[	[	X
eurjchem-2386	130	37	47	47	NUM
eurjchem-2386	130	38	]	]	PUNCT
eurjchem-2386	130	39	.	.	PUNCT
eurjchem-2386	131	1	since	since	SCONJ
eurjchem-2386	131	2	the	the	DET
eurjchem-2386	131	3	electronegativity	electronegativity	NOUN
eurjchem-2386	131	4	of	of	ADP
eurjchem-2386	131	5	oxygen	oxygen	NOUN
eurjchem-2386	131	6	atoms	atom	NOUN
eurjchem-2386	131	7	o1	o1	NOUN
eurjchem-2386	131	8	and	and	CCONJ
eurjchem-2386	131	9	o2	o2	PROPN
eurjchem-2386	131	10	is	be	AUX
eurjchem-2386	131	11	quite	quite	ADV
eurjchem-2386	131	12	high	high	ADJ
eurjchem-2386	131	13	,	,	PUNCT
eurjchem-2386	131	14	it	it	PRON
eurjchem-2386	131	15	is	be	AUX
eurjchem-2386	131	16	possible	possible	ADJ
eurjchem-2386	131	17	that	that	SCONJ
eurjchem-2386	131	18	amino	amino	ADJ
eurjchem-2386	131	19	acids	acid	NOUN
eurjchem-2386	131	20	in	in	ADP
eurjchem-2386	131	21	proteins	protein	NOUN
eurjchem-2386	131	22	may	may	AUX
eurjchem-2386	131	23	interact	interact	VERB
eurjchem-2386	131	24	with	with	ADP
eurjchem-2386	131	25	these	these	DET
eurjchem-2386	131	26	electronegative	electronegative	ADJ
eurjchem-2386	131	27	atoms	atom	NOUN
eurjchem-2386	131	28	,	,	PUNCT
eurjchem-2386	131	29	thus	thus	ADV
eurjchem-2386	131	30	making	make	VERB
eurjchem-2386	131	31	molecular	molecular	ADJ
eurjchem-2386	131	32	docking	docking	NOUN
eurjchem-2386	131	33	studies	study	NOUN
eurjchem-2386	131	34	more	more	ADV
eurjchem-2386	131	35	useful	useful	ADJ
eurjchem-2386	131	36	.	.	PUNCT
eurjchem-2386	132	1	3.4	3.4	NUM
eurjchem-2386	132	2	.	.	PUNCT
eurjchem-2386	133	1	mulliken	mulliken	NOUN
eurjchem-2386	133	2	charges	charge	NOUN
eurjchem-2386	133	3	atomic	atomic	ADJ
eurjchem-2386	133	4	charges	charge	NOUN
eurjchem-2386	133	5	have	have	VERB
eurjchem-2386	133	6	a	a	DET
eurjchem-2386	133	7	great	great	ADJ
eurjchem-2386	133	8	impact	impact	NOUN
eurjchem-2386	133	9	on	on	ADP
eurjchem-2386	133	10	the	the	DET
eurjchem-2386	133	11	electrical	electrical	ADJ
eurjchem-2386	133	12	properties	property	NOUN
eurjchem-2386	133	13	and	and	CCONJ
eurjchem-2386	133	14	reactivity	reactivity	NOUN
eurjchem-2386	133	15	of	of	ADP
eurjchem-2386	133	16	molecules	molecule	NOUN
eurjchem-2386	133	17	.	.	PUNCT
eurjchem-2386	134	1	therefore	therefore	ADV
eurjchem-2386	134	2	,	,	PUNCT
eurjchem-2386	134	3	estimating	estimate	VERB
eurjchem-2386	134	4	mulliken	mulliken	ADJ
eurjchem-2386	134	5	atomic	atomic	ADJ
eurjchem-2386	134	6	charges	charge	NOUN
eurjchem-2386	134	7	is	be	AUX
eurjchem-2386	134	8	essential	essential	ADJ
eurjchem-2386	134	9	in	in	ADP
eurjchem-2386	134	10	quantum	quantum	ADJ
eurjchem-2386	134	11	chemical	chemical	NOUN
eurjchem-2386	134	12	calculations	calculation	NOUN
eurjchem-2386	134	13	for	for	ADP
eurjchem-2386	134	14	molecular	molecular	ADJ
eurjchem-2386	134	15	systems	system	NOUN
eurjchem-2386	134	16	[	[	X
eurjchem-2386	134	17	48	48	NUM
eurjchem-2386	134	18	]	]	PUNCT
eurjchem-2386	134	19	.	.	PUNCT
eurjchem-2386	135	1	the	the	DET
eurjchem-2386	135	2	mulliken	mulliken	PROPN
eurjchem-2386	135	3	atomic	atomic	ADJ
eurjchem-2386	135	4	charge	charge	NOUN
eurjchem-2386	135	5	distributions	distribution	NOUN
eurjchem-2386	135	6	of	of	ADP
eurjchem-2386	135	7	the	the	DET
eurjchem-2386	135	8	optimized	optimize	VERB
eurjchem-2386	135	9	structure	structure	NOUN
eurjchem-2386	135	10	were	be	AUX
eurjchem-2386	135	11	calculated	calculate	VERB
eurjchem-2386	135	12	using	use	VERB
eurjchem-2386	135	13	the	the	DET
eurjchem-2386	135	14	two	two	NUM
eurjchem-2386	135	15	methods	method	NOUN
eurjchem-2386	135	16	dft	dft	PROPN
eurjchem-2386	135	17	/	/	SYM
eurjchem-2386	135	18	b3lyp/6	b3lyp/6	PROPN
eurjchem-2386	135	19	-	-	NOUN
eurjchem-2386	135	20	311++g(d	311++g(d	ADJ
eurjchem-2386	135	21	,	,	PUNCT
eurjchem-2386	135	22	p	p	NOUN
eurjchem-2386	135	23	)	)	PUNCT
eurjchem-2386	135	24	and	and	CCONJ
eurjchem-2386	135	25	hf/6311++g(d	hf/6311++g(d	PROPN
eurjchem-2386	135	26	,	,	PUNCT
eurjchem-2386	135	27	p	p	NOUN
eurjchem-2386	135	28	)	)	PUNCT
eurjchem-2386	135	29	levels	level	NOUN
eurjchem-2386	135	30	in	in	ADP
eurjchem-2386	135	31	the	the	DET
eurjchem-2386	135	32	gas	gas	NOUN
eurjchem-2386	135	33	phase	phase	NOUN
eurjchem-2386	135	34	(	(	PUNCT
eurjchem-2386	135	35	figure	figure	NOUN
eurjchem-2386	135	36	6	6	NUM
eurjchem-2386	135	37	)	)	PUNCT
eurjchem-2386	135	38	.	.	PUNCT
eurjchem-2386	136	1	the	the	DET
eurjchem-2386	136	2	carbon	carbon	NOUN
eurjchem-2386	136	3	atoms	atom	NOUN
eurjchem-2386	136	4	(	(	PUNCT
eurjchem-2386	136	5	c1	c1	NOUN
eurjchem-2386	136	6	,	,	PUNCT
eurjchem-2386	136	7	c4	c4	NOUN
eurjchem-2386	136	8	,	,	PUNCT
eurjchem-2386	136	9	c7	c7	PROPN
eurjchem-2386	136	10	,	,	PUNCT
eurjchem-2386	136	11	and	and	CCONJ
eurjchem-2386	136	12	c13	c13	PROPN
eurjchem-2386	136	13	)	)	PUNCT
eurjchem-2386	136	14	in	in	ADP
eurjchem-2386	136	15	the	the	DET
eurjchem-2386	136	16	case	case	NOUN
eurjchem-2386	136	17	of	of	ADP
eurjchem-2386	136	18	both	both	CCONJ
eurjchem-2386	136	19	dft	dft	PROPN
eurjchem-2386	136	20	and	and	CCONJ
eurjchem-2386	136	21	hf	hf	PROPN
eurjchem-2386	136	22	methods	method	NOUN
eurjchem-2386	136	23	possess	possess	VERB
eurjchem-2386	136	24	a	a	DET
eurjchem-2386	136	25	positive	positive	ADJ
eurjchem-2386	136	26	charge	charge	NOUN
eurjchem-2386	136	27	,	,	PUNCT
eurjchem-2386	136	28	while	while	SCONJ
eurjchem-2386	136	29	the	the	DET
eurjchem-2386	136	30	nitrogen	nitrogen	NOUN
eurjchem-2386	136	31	,	,	PUNCT
eurjchem-2386	136	32	oxygen	oxygen	NOUN
eurjchem-2386	136	33	,	,	PUNCT
eurjchem-2386	136	34	and	and	CCONJ
eurjchem-2386	136	35	the	the	DET
eurjchem-2386	136	36	remaining	remain	VERB
eurjchem-2386	136	37	carbon	carbon	NOUN
eurjchem-2386	136	38	atoms	atom	NOUN
eurjchem-2386	136	39	exhibit	exhibit	VERB
eurjchem-2386	136	40	a	a	DET
eurjchem-2386	136	41	negative	negative	ADJ
eurjchem-2386	136	42	charge	charge	NOUN
eurjchem-2386	136	43	.	.	PUNCT
eurjchem-2386	137	1	94	94	NUM
eurjchem-2386	138	1	kumari	kumari	PROPN
eurjchem-2386	138	2	et	et	PROPN
eurjchem-2386	138	3	al	al	PROPN
eurjchem-2386	138	4	.	.	PUNCT
eurjchem-2386	138	5	/	/	SYM
eurjchem-2386	138	6	european	european	PROPN
eurjchem-2386	138	7	journal	journal	PROPN
eurjchem-2386	138	8	of	of	ADP
eurjchem-2386	138	9	chemistry	chemistry	NOUN
eurjchem-2386	138	10	14	14	NUM
eurjchem-2386	138	11	(	(	PUNCT
eurjchem-2386	138	12	1	1	NUM
eurjchem-2386	138	13	)	)	PUNCT
eurjchem-2386	138	14	(	(	PUNCT
eurjchem-2386	138	15	2023	2023	NUM
eurjchem-2386	138	16	)	)	PUNCT
eurjchem-2386	138	17	90	90	NUM
eurjchem-2386	138	18	-	-	SYM
eurjchem-2386	138	19	98	98	NUM
eurjchem-2386	138	20	2023	2023	NUM
eurjchem-2386	138	21	–	–	PUNCT
eurjchem-2386	138	22	european	european	ADJ
eurjchem-2386	138	23	journal	journal	NOUN
eurjchem-2386	138	24	of	of	ADP
eurjchem-2386	138	25	chemistry	chemistry	NOUN
eurjchem-2386	138	26	–	–	PUNCT
eurjchem-2386	138	27	cc	cc	NOUN
eurjchem-2386	138	28	by	by	ADP
eurjchem-2386	138	29	nc	nc	PROPN
eurjchem-2386	138	30	–	–	PUNCT
eurjchem-2386	138	31	doi	doi	PROPN
eurjchem-2386	138	32	:	:	PUNCT
eurjchem-2386	138	33	10.5155	10.5155	NUM
eurjchem-2386	138	34	/	/	SYM
eurjchem-2386	138	35	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	138	36	-	-	PUNCT
eurjchem-2386	138	37	98.2386	98.2386	NUM
eurjchem-2386	138	38	elumo	elumo	ADJ
eurjchem-2386	138	39	=	=	SYM
eurjchem-2386	138	40	-2.84	-2.84	NOUN
eurjchem-2386	138	41	ev	ev	X
eurjchem-2386	138	42	↕	↕	PROPN
eurjchem-2386	138	43	δe	δe	ADP
eurjchem-2386	138	44	=	=	SYM
eurjchem-2386	138	45	3.97	3.97	NUM
eurjchem-2386	138	46	ev	ev	INTJ
eurjchem-2386	138	47	ehomo	ehomo	NOUN
eurjchem-2386	138	48	=	=	SYM
eurjchem-2386	138	49	-6.81	-6.81	NOUN
eurjchem-2386	138	50	ev	ev	INTJ
eurjchem-2386	138	51	figure	figure	NOUN
eurjchem-2386	138	52	4	4	NUM
eurjchem-2386	138	53	.	.	PUNCT
eurjchem-2386	138	54	homo	homo	PROPN
eurjchem-2386	138	55	lumo	lumo	NOUN
eurjchem-2386	138	56	energy	energy	NOUN
eurjchem-2386	138	57	gap	gap	NOUN
eurjchem-2386	138	58	of	of	ADP
eurjchem-2386	138	59	4tbnb	4tbnb	PROPN
eurjchem-2386	138	60	.	.	PUNCT
eurjchem-2386	138	61	figure	figure	NOUN
eurjchem-2386	138	62	5	5	NUM
eurjchem-2386	138	63	.	.	PUNCT
eurjchem-2386	139	1	molecular	molecular	ADJ
eurjchem-2386	139	2	electrostatic	electrostatic	ADJ
eurjchem-2386	139	3	potential	potential	ADJ
eurjchem-2386	139	4	map	map	NOUN
eurjchem-2386	139	5	of	of	ADP
eurjchem-2386	139	6	4tbnb	4tbnb	PROPN
eurjchem-2386	139	7	.	.	PUNCT
eurjchem-2386	139	8	figure	figure	NOUN
eurjchem-2386	139	9	6	6	NUM
eurjchem-2386	139	10	.	.	PUNCT
eurjchem-2386	139	11	mulliken	mulliken	ADJ
eurjchem-2386	139	12	atomic	atomic	ADJ
eurjchem-2386	139	13	population	population	NOUN
eurjchem-2386	139	14	of	of	ADP
eurjchem-2386	139	15	4tbnb	4tbnb	PROPN
eurjchem-2386	139	16	.	.	PUNCT
eurjchem-2386	140	1	the	the	DET
eurjchem-2386	140	2	maximum	maximum	ADJ
eurjchem-2386	140	3	positive	positive	ADJ
eurjchem-2386	140	4	charge	charge	NOUN
eurjchem-2386	140	5	is	be	AUX
eurjchem-2386	140	6	on	on	ADP
eurjchem-2386	140	7	the	the	DET
eurjchem-2386	140	8	c7	c7	PROPN
eurjchem-2386	140	9	atom	atom	NOUN
eurjchem-2386	140	10	for	for	ADP
eurjchem-2386	140	11	both	both	CCONJ
eurjchem-2386	140	12	the	the	DET
eurjchem-2386	140	13	dft	dft	PROPN
eurjchem-2386	140	14	and	and	CCONJ
eurjchem-2386	140	15	hf	hf	ADJ
eurjchem-2386	140	16	methods	method	NOUN
eurjchem-2386	140	17	.	.	PUNCT
eurjchem-2386	141	1	moreover	moreover	ADV
eurjchem-2386	141	2	,	,	PUNCT
eurjchem-2386	141	3	all	all	DET
eurjchem-2386	141	4	hydrogen	hydrogen	NOUN
eurjchem-2386	141	5	atoms	atom	NOUN
eurjchem-2386	141	6	have	have	VERB
eurjchem-2386	141	7	positive	positive	ADJ
eurjchem-2386	141	8	charges	charge	NOUN
eurjchem-2386	141	9	,	,	PUNCT
eurjchem-2386	141	10	and	and	CCONJ
eurjchem-2386	141	11	the	the	DET
eurjchem-2386	141	12	charge	charge	NOUN
eurjchem-2386	141	13	value	value	NOUN
eurjchem-2386	141	14	increases	increase	NOUN
eurjchem-2386	141	15	as	as	SCONJ
eurjchem-2386	141	16	we	we	PRON
eurjchem-2386	141	17	shift	shift	VERB
eurjchem-2386	141	18	from	from	ADP
eurjchem-2386	141	19	dft	dft	PROPN
eurjchem-2386	141	20	to	to	AUX
eurjchem-2386	141	21	hf	hf	VERB
eurjchem-2386	141	22	.	.	PROPN
eurjchem-2386	142	1	3.5	3.5	NUM
eurjchem-2386	142	2	.	.	PUNCT
eurjchem-2386	143	1	hirshfeld	hirshfeld	PROPN
eurjchem-2386	143	2	surface	surface	PROPN
eurjchem-2386	143	3	analysis	analysis	NOUN
eurjchem-2386	143	4	the	the	DET
eurjchem-2386	143	5	hirshfeld	hirshfeld	PROPN
eurjchem-2386	143	6	surface	surface	NOUN
eurjchem-2386	143	7	analysis	analysis	NOUN
eurjchem-2386	143	8	(	(	PUNCT
eurjchem-2386	143	9	hs	hs	X
eurjchem-2386	143	10	)	)	PUNCT
eurjchem-2386	143	11	is	be	AUX
eurjchem-2386	143	12	a	a	DET
eurjchem-2386	143	13	powerful	powerful	ADJ
eurjchem-2386	143	14	tool	tool	NOUN
eurjchem-2386	143	15	for	for	ADP
eurjchem-2386	143	16	calculating	calculate	VERB
eurjchem-2386	143	17	and	and	CCONJ
eurjchem-2386	143	18	visualizing	visualize	VERB
eurjchem-2386	143	19	intermolecular	intermolecular	ADJ
eurjchem-2386	143	20	interactions	interaction	NOUN
eurjchem-2386	143	21	.	.	PUNCT
eurjchem-2386	144	1	the	the	DET
eurjchem-2386	144	2	hs	hs	PROPN
eurjchem-2386	144	3	mapped	map	VERB
eurjchem-2386	144	4	over	over	ADP
eurjchem-2386	144	5	dnorm	dnorm	NOUN
eurjchem-2386	144	6	is	be	AUX
eurjchem-2386	144	7	depicted	depict	VERB
eurjchem-2386	144	8	in	in	ADP
eurjchem-2386	144	9	figure	figure	NOUN
eurjchem-2386	144	10	7	7	NUM
eurjchem-2386	144	11	.	.	PUNCT
eurjchem-2386	145	1	the	the	DET
eurjchem-2386	145	2	bright	bright	ADJ
eurjchem-2386	145	3	red	red	ADJ
eurjchem-2386	145	4	spots	spot	NOUN
eurjchem-2386	145	5	that	that	PRON
eurjchem-2386	145	6	appear	appear	VERB
eurjchem-2386	145	7	on	on	ADP
eurjchem-2386	145	8	the	the	DET
eurjchem-2386	145	9	hs	hs	PROPN
eurjchem-2386	145	10	indicate	indicate	VERB
eurjchem-2386	145	11	the	the	DET
eurjchem-2386	145	12	existence	existence	NOUN
eurjchem-2386	145	13	of	of	ADP
eurjchem-2386	145	14	short	short	ADJ
eurjchem-2386	145	15	hydrogen	hydrogen	NOUN
eurjchem-2386	145	16	bond	bond	NOUN
eurjchem-2386	145	17	interactions	interaction	NOUN
eurjchem-2386	145	18	due	due	ADP
eurjchem-2386	145	19	to	to	ADP
eurjchem-2386	145	20	c	c	NOUN
eurjchem-2386	145	21	-	-	PUNCT
eurjchem-2386	145	22	h···o	h···o	PROPN
eurjchem-2386	145	23	contact	contact	NOUN
eurjchem-2386	145	24	(	(	PUNCT
eurjchem-2386	145	25	c14	c14	NOUN
eurjchem-2386	145	26	-	-	PUNCT
eurjchem-2386	145	27	h14a···o1	h14a···o1	NOUN
eurjchem-2386	145	28	)	)	PUNCT
eurjchem-2386	145	29	(	(	PUNCT
eurjchem-2386	145	30	shorter	short	ADJ
eurjchem-2386	145	31	than	than	SCONJ
eurjchem-2386	145	32	the	the	DET
eurjchem-2386	145	33	van	van	PROPN
eurjchem-2386	145	34	der	der	NOUN
eurjchem-2386	145	35	waals	waal	NOUN
eurjchem-2386	145	36	radii	radii	VERB
eurjchem-2386	145	37	)	)	PUNCT
eurjchem-2386	145	38	.	.	PUNCT
eurjchem-2386	146	1	the	the	DET
eurjchem-2386	146	2	hirshfeld	hirshfeld	PROPN
eurjchem-2386	146	3	surface	surface	NOUN
eurjchem-2386	146	4	plotted	plot	VERB
eurjchem-2386	146	5	over	over	ADP
eurjchem-2386	146	6	the	the	DET
eurjchem-2386	146	7	shape	shape	NOUN
eurjchem-2386	146	8	index	index	NOUN
eurjchem-2386	146	9	and	and	CCONJ
eurjchem-2386	146	10	curvedness	curvedness	ADJ
eurjchem-2386	146	11	gives	give	VERB
eurjchem-2386	146	12	more	more	ADJ
eurjchem-2386	146	13	details	detail	NOUN
eurjchem-2386	146	14	about	about	ADP
eurjchem-2386	146	15	the	the	DET
eurjchem-2386	146	16	shape	shape	NOUN
eurjchem-2386	146	17	and	and	CCONJ
eurjchem-2386	146	18	molecular	molecular	ADJ
eurjchem-2386	146	19	packing	packing	NOUN
eurjchem-2386	146	20	in	in	ADP
eurjchem-2386	146	21	crystals	crystal	NOUN
eurjchem-2386	146	22	.	.	PUNCT
eurjchem-2386	147	1	the	the	DET
eurjchem-2386	147	2	shape	shape	NOUN
eurjchem-2386	147	3	index	index	NOUN
eurjchem-2386	147	4	map	map	NOUN
eurjchem-2386	147	5	(	(	PUNCT
eurjchem-2386	147	6	figure	figure	NOUN
eurjchem-2386	147	7	7	7	NUM
eurjchem-2386	147	8	)	)	PUNCT
eurjchem-2386	147	9	of	of	ADP
eurjchem-2386	147	10	the	the	DET
eurjchem-2386	147	11	given	give	VERB
eurjchem-2386	147	12	compound	compound	NOUN
eurjchem-2386	147	13	was	be	AUX
eurjchem-2386	147	14	generated	generate	VERB
eurjchem-2386	147	15	in	in	ADP
eurjchem-2386	147	16	the	the	DET
eurjchem-2386	147	17	range	range	NOUN
eurjchem-2386	147	18	of	of	ADP
eurjchem-2386	147	19	-1	-1	INTJ
eurjchem-2386	147	20	to	to	ADP
eurjchem-2386	147	21	1	1	NUM
eurjchem-2386	147	22	å	å	NOUN
eurjchem-2386	147	23	.	.	PUNCT
eurjchem-2386	148	1	the	the	DET
eurjchem-2386	148	2	complementary	complementary	ADJ
eurjchem-2386	148	3	red	red	ADJ
eurjchem-2386	148	4	and	and	CCONJ
eurjchem-2386	148	5	blue	blue	ADJ
eurjchem-2386	148	6	triangles	triangle	NOUN
eurjchem-2386	148	7	on	on	ADP
eurjchem-2386	148	8	the	the	DET
eurjchem-2386	148	9	benzene	benzene	NOUN
eurjchem-2386	148	10	ring	ring	NOUN
eurjchem-2386	148	11	of	of	ADP
eurjchem-2386	148	12	the	the	DET
eurjchem-2386	148	13	shape	shape	NOUN
eurjchem-2386	148	14	index	index	NOUN
eurjchem-2386	148	15	plot	plot	NOUN
eurjchem-2386	148	16	represent	represent	VERB
eurjchem-2386	148	17	the	the	DET
eurjchem-2386	148	18	π	π	PROPN
eurjchem-2386	148	19	-	-	PROPN
eurjchem-2386	148	20	π	π	PROPN
eurjchem-2386	148	21	interaction	interaction	NOUN
eurjchem-2386	148	22	in	in	ADP
eurjchem-2386	148	23	the	the	DET
eurjchem-2386	148	24	crystal	crystal	NOUN
eurjchem-2386	148	25	structure	structure	NOUN
eurjchem-2386	148	26	.	.	PUNCT
eurjchem-2386	149	1	the	the	DET
eurjchem-2386	149	2	curvedness	curvedness	ADJ
eurjchem-2386	149	3	map	map	NOUN
eurjchem-2386	149	4	(	(	PUNCT
eurjchem-2386	149	5	figure	figure	NOUN
eurjchem-2386	149	6	7	7	NUM
eurjchem-2386	149	7	)	)	PUNCT
eurjchem-2386	149	8	was	be	AUX
eurjchem-2386	149	9	generated	generate	VERB
eurjchem-2386	149	10	in	in	ADP
eurjchem-2386	149	11	the	the	DET
eurjchem-2386	149	12	range	range	NOUN
eurjchem-2386	149	13	-4	-4	INTJ
eurjchem-2386	149	14	to	to	ADP
eurjchem-2386	149	15	4	4	NUM
eurjchem-2386	149	16	å	å	NOUN
eurjchem-2386	149	17	.	.	PUNCT
eurjchem-2386	150	1	the	the	DET
eurjchem-2386	150	2	flat	flat	ADJ
eurjchem-2386	150	3	regions	region	NOUN
eurjchem-2386	150	4	around	around	ADP
eurjchem-2386	150	5	the	the	DET
eurjchem-2386	150	6	benzene	benzene	NOUN
eurjchem-2386	150	7	ring	ring	NOUN
eurjchem-2386	150	8	show	show	VERB
eurjchem-2386	150	9	the	the	DET
eurjchem-2386	150	10	presence	presence	NOUN
eurjchem-2386	150	11	of	of	ADP
eurjchem-2386	150	12	π	π	PROPN
eurjchem-2386	150	13	-	-	PROPN
eurjchem-2386	150	14	π	π	ADJ
eurjchem-2386	150	15	stacking	stacking	NOUN
eurjchem-2386	150	16	in	in	ADP
eurjchem-2386	150	17	the	the	DET
eurjchem-2386	150	18	given	give	VERB
eurjchem-2386	150	19	compound	compound	NOUN
eurjchem-2386	150	20	.	.	PUNCT
eurjchem-2386	151	1	the	the	DET
eurjchem-2386	151	2	two	two	NUM
eurjchem-2386	151	3	-	-	PUNCT
eurjchem-2386	151	4	dimensional	dimensional	ADJ
eurjchem-2386	151	5	fingerprint	fingerprint	NOUN
eurjchem-2386	151	6	plots	plot	NOUN
eurjchem-2386	151	7	[	[	X
eurjchem-2386	151	8	49	49	NUM
eurjchem-2386	151	9	]	]	PUNCT
eurjchem-2386	151	10	showing	show	VERB
eurjchem-2386	151	11	the	the	DET
eurjchem-2386	151	12	percentage	percentage	NOUN
eurjchem-2386	151	13	contributions	contribution	NOUN
eurjchem-2386	151	14	of	of	ADP
eurjchem-2386	151	15	different	different	ADJ
eurjchem-2386	151	16	intermolecular	intermolecular	ADJ
eurjchem-2386	151	17	interactions	interaction	NOUN
eurjchem-2386	151	18	in	in	ADP
eurjchem-2386	151	19	the	the	DET
eurjchem-2386	151	20	crystal	crystal	NOUN
eurjchem-2386	151	21	structure	structure	NOUN
eurjchem-2386	151	22	are	be	AUX
eurjchem-2386	151	23	presented	present	VERB
eurjchem-2386	151	24	in	in	ADP
eurjchem-2386	151	25	figure	figure	NOUN
eurjchem-2386	151	26	8	8	NUM
eurjchem-2386	151	27	.	.	PUNCT
eurjchem-2386	152	1	kumari	kumari	PROPN
eurjchem-2386	152	2	et	et	PROPN
eurjchem-2386	152	3	al	al	PROPN
eurjchem-2386	152	4	.	.	PUNCT
eurjchem-2386	152	5	/	/	SYM
eurjchem-2386	152	6	european	european	PROPN
eurjchem-2386	152	7	journal	journal	PROPN
eurjchem-2386	152	8	of	of	ADP
eurjchem-2386	152	9	chemistry	chemistry	NOUN
eurjchem-2386	152	10	14	14	NUM
eurjchem-2386	152	11	(	(	PUNCT
eurjchem-2386	152	12	1	1	NUM
eurjchem-2386	152	13	)	)	PUNCT
eurjchem-2386	152	14	(	(	PUNCT
eurjchem-2386	152	15	2023	2023	NUM
eurjchem-2386	152	16	)	)	PUNCT
eurjchem-2386	152	17	90	90	NUM
eurjchem-2386	152	18	-	-	SYM
eurjchem-2386	152	19	98	98	NUM
eurjchem-2386	152	20	95	95	NUM
eurjchem-2386	152	21	2023	2023	NUM
eurjchem-2386	152	22	–	–	PUNCT
eurjchem-2386	152	23	european	european	ADJ
eurjchem-2386	152	24	journal	journal	NOUN
eurjchem-2386	152	25	of	of	ADP
eurjchem-2386	152	26	chemistry	chemistry	NOUN
eurjchem-2386	152	27	–	–	PUNCT
eurjchem-2386	152	28	cc	cc	NOUN
eurjchem-2386	152	29	by	by	ADP
eurjchem-2386	152	30	nc	nc	PROPN
eurjchem-2386	152	31	–	–	PUNCT
eurjchem-2386	152	32	doi	doi	PROPN
eurjchem-2386	152	33	:	:	PUNCT
eurjchem-2386	152	34	10.5155	10.5155	NUM
eurjchem-2386	152	35	/	/	SYM
eurjchem-2386	152	36	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	152	37	-	-	PUNCT
eurjchem-2386	152	38	98.2386	98.2386	NUM
eurjchem-2386	152	39	(	(	PUNCT
eurjchem-2386	152	40	a	a	NOUN
eurjchem-2386	152	41	)	)	PUNCT
eurjchem-2386	152	42	(	(	PUNCT
eurjchem-2386	152	43	b	b	X
eurjchem-2386	152	44	)	)	PUNCT
eurjchem-2386	152	45	(	(	PUNCT
eurjchem-2386	152	46	c	c	X
eurjchem-2386	152	47	)	)	PUNCT
eurjchem-2386	152	48	figure	figure	NOUN
eurjchem-2386	152	49	7	7	NUM
eurjchem-2386	152	50	.	.	PUNCT
eurjchem-2386	153	1	(	(	PUNCT
eurjchem-2386	153	2	a	a	X
eurjchem-2386	153	3	)	)	PUNCT
eurjchem-2386	153	4	hirshfeld	hirshfeld	PROPN
eurjchem-2386	153	5	surface	surface	NOUN
eurjchem-2386	153	6	mapped	map	VERB
eurjchem-2386	153	7	over	over	ADP
eurjchem-2386	153	8	dnorm	dnorm	NOUN
eurjchem-2386	153	9	,	,	PUNCT
eurjchem-2386	153	10	(	(	PUNCT
eurjchem-2386	153	11	b	b	NOUN
eurjchem-2386	153	12	)	)	PUNCT
eurjchem-2386	153	13	shape	shape	NOUN
eurjchem-2386	153	14	index	index	NOUN
eurjchem-2386	153	15	plot	plot	NOUN
eurjchem-2386	153	16	,	,	PUNCT
eurjchem-2386	153	17	and	and	CCONJ
eurjchem-2386	153	18	(	(	PUNCT
eurjchem-2386	153	19	c	c	X
eurjchem-2386	153	20	)	)	PUNCT
eurjchem-2386	153	21	curvedness	curvedness	ADJ
eurjchem-2386	153	22	plot	plot	NOUN
eurjchem-2386	153	23	of	of	ADP
eurjchem-2386	153	24	4tbnb	4tbnb	PROPN
eurjchem-2386	153	25	.	.	PUNCT
eurjchem-2386	153	26	figure	figure	NOUN
eurjchem-2386	153	27	8	8	NUM
eurjchem-2386	153	28	.	.	PUNCT
eurjchem-2386	154	1	2d	2d	NOUN
eurjchem-2386	154	2	fingerprint	fingerprint	NOUN
eurjchem-2386	154	3	plots	plot	NOUN
eurjchem-2386	154	4	of	of	ADP
eurjchem-2386	154	5	4tbnb	4tbnb	PROPN
eurjchem-2386	154	6	.	.	PUNCT
eurjchem-2386	155	1	the	the	DET
eurjchem-2386	155	2	o···h	o···h	PROPN
eurjchem-2386	155	3	/	/	SYM
eurjchem-2386	155	4	h···o	h···o	PROPN
eurjchem-2386	155	5	contacts	contact	NOUN
eurjchem-2386	155	6	corresponding	correspond	VERB
eurjchem-2386	155	7	to	to	ADP
eurjchem-2386	155	8	the	the	DET
eurjchem-2386	155	9	c	c	PROPN
eurjchem-2386	155	10	-	-	PUNCT
eurjchem-2386	155	11	h···o	h···o	PROPN
eurjchem-2386	155	12	interactions	interaction	NOUN
eurjchem-2386	155	13	have	have	VERB
eurjchem-2386	155	14	two	two	NUM
eurjchem-2386	155	15	sharp	sharp	ADJ
eurjchem-2386	155	16	symmetric	symmetric	ADJ
eurjchem-2386	155	17	spikes	spike	NOUN
eurjchem-2386	155	18	on	on	ADP
eurjchem-2386	155	19	the	the	DET
eurjchem-2386	155	20	fingerprint	fingerprint	NOUN
eurjchem-2386	155	21	plot	plot	NOUN
eurjchem-2386	155	22	(	(	PUNCT
eurjchem-2386	155	23	figure	figure	NOUN
eurjchem-2386	155	24	8)	8)	NUM
eurjchem-2386	155	25	and	and	CCONJ
eurjchem-2386	155	26	contribute	contribute	VERB
eurjchem-2386	155	27	24.8	24.8	NUM
eurjchem-2386	155	28	%	%	NOUN
eurjchem-2386	155	29	to	to	ADP
eurjchem-2386	155	30	the	the	DET
eurjchem-2386	155	31	total	total	ADJ
eurjchem-2386	155	32	hirshfeld	hirshfeld	PROPN
eurjchem-2386	155	33	area	area	NOUN
eurjchem-2386	155	34	.	.	PUNCT
eurjchem-2386	156	1	however	however	ADV
eurjchem-2386	156	2	,	,	PUNCT
eurjchem-2386	156	3	the	the	DET
eurjchem-2386	156	4	h···h	h···h	PROPN
eurjchem-2386	156	5	contacts	contact	NOUN
eurjchem-2386	156	6	contribute	contribute	VERB
eurjchem-2386	156	7	47.9	47.9	NUM
eurjchem-2386	156	8	%	%	NOUN
eurjchem-2386	156	9	(	(	PUNCT
eurjchem-2386	156	10	maximum	maximum	ADJ
eurjchem-2386	156	11	contribution	contribution	NOUN
eurjchem-2386	156	12	)	)	PUNCT
eurjchem-2386	156	13	and	and	CCONJ
eurjchem-2386	156	14	the	the	DET
eurjchem-2386	156	15	contribution	contribution	NOUN
eurjchem-2386	156	16	of	of	ADP
eurjchem-2386	156	17	c···h	c···h	PROPN
eurjchem-2386	156	18	/	/	SYM
eurjchem-2386	156	19	h···c	h···c	PROPN
eurjchem-2386	156	20	and	and	CCONJ
eurjchem-2386	156	21	c···c	c···c	PROPN
eurjchem-2386	156	22	contacts	contact	NOUN
eurjchem-2386	156	23	is	be	AUX
eurjchem-2386	156	24	21.4	21.4	NUM
eurjchem-2386	156	25	and	and	CCONJ
eurjchem-2386	156	26	3	3	NUM
eurjchem-2386	156	27	%	%	NOUN
eurjchem-2386	156	28	,	,	PUNCT
eurjchem-2386	156	29	respectively	respectively	ADV
eurjchem-2386	156	30	.	.	PUNCT
eurjchem-2386	157	1	crystal	crystal	NOUN
eurjchem-2386	157	2	explorer	explorer	NOUN
eurjchem-2386	157	3	21.5	21.5	NUM
eurjchem-2386	157	4	software	software	NOUN
eurjchem-2386	157	5	[	[	X
eurjchem-2386	157	6	33	33	NUM
eurjchem-2386	157	7	]	]	PUNCT
eurjchem-2386	157	8	has	have	AUX
eurjchem-2386	157	9	been	be	AUX
eurjchem-2386	157	10	used	use	VERB
eurjchem-2386	157	11	to	to	PART
eurjchem-2386	157	12	calculate	calculate	VERB
eurjchem-2386	157	13	the	the	DET
eurjchem-2386	157	14	voids	voids	NOUN
eurjchem-2386	157	15	and	and	CCONJ
eurjchem-2386	157	16	their	their	PRON
eurjchem-2386	157	17	volume	volume	NOUN
eurjchem-2386	157	18	in	in	ADP
eurjchem-2386	157	19	the	the	DET
eurjchem-2386	157	20	crystal	crystal	NOUN
eurjchem-2386	157	21	.	.	PUNCT
eurjchem-2386	158	1	the	the	DET
eurjchem-2386	158	2	volume	volume	NOUN
eurjchem-2386	158	3	of	of	ADP
eurjchem-2386	158	4	voids	voids	NOUN
eurjchem-2386	158	5	is	be	AUX
eurjchem-2386	158	6	152.10	152.10	NUM
eurjchem-2386	158	7	å3	å3	PROPN
eurjchem-2386	158	8	and	and	CCONJ
eurjchem-2386	158	9	the	the	DET
eurjchem-2386	158	10	surface	surface	NOUN
eurjchem-2386	158	11	area	area	NOUN
eurjchem-2386	158	12	is	be	AUX
eurjchem-2386	158	13	565.29	565.29	NUM
eurjchem-2386	158	14	å2	å2	NOUN
eurjchem-2386	158	15	.	.	PUNCT
eurjchem-2386	159	1	therefore	therefore	ADV
eurjchem-2386	159	2	,	,	PUNCT
eurjchem-2386	159	3	the	the	DET
eurjchem-2386	159	4	percentage	percentage	NOUN
eurjchem-2386	159	5	of	of	ADP
eurjchem-2386	159	6	void	void	ADJ
eurjchem-2386	159	7	volume	volume	NOUN
eurjchem-2386	159	8	calculated	calculate	VERB
eurjchem-2386	159	9	in	in	ADP
eurjchem-2386	159	10	the	the	DET
eurjchem-2386	159	11	crystal	crystal	NOUN
eurjchem-2386	159	12	4tbnb	4tbnb	PROPN
eurjchem-2386	159	13	is	be	AUX
eurjchem-2386	159	14	10.91	10.91	NUM
eurjchem-2386	159	15	%	%	NOUN
eurjchem-2386	159	16	,	,	PUNCT
eurjchem-2386	159	17	figure	figure	NOUN
eurjchem-2386	159	18	9	9	NUM
eurjchem-2386	159	19	indicates	indicate	VERB
eurjchem-2386	159	20	the	the	DET
eurjchem-2386	159	21	occurrence	occurrence	NOUN
eurjchem-2386	159	22	of	of	ADP
eurjchem-2386	159	23	a	a	DET
eurjchem-2386	159	24	densely	densely	ADV
eurjchem-2386	159	25	packed	pack	VERB
eurjchem-2386	159	26	molecular	molecular	ADJ
eurjchem-2386	159	27	structure	structure	NOUN
eurjchem-2386	159	28	[	[	X
eurjchem-2386	159	29	50	50	NUM
eurjchem-2386	159	30	]	]	PUNCT
eurjchem-2386	159	31	.	.	PUNCT
eurjchem-2386	160	1	3.6	3.6	NUM
eurjchem-2386	160	2	.	.	X
eurjchem-2386	161	1	molecular	molecular	ADJ
eurjchem-2386	161	2	docking	dock	VERB
eurjchem-2386	161	3	the	the	DET
eurjchem-2386	161	4	molecular	molecular	ADJ
eurjchem-2386	161	5	docking	docking	NOUN
eurjchem-2386	161	6	is	be	AUX
eurjchem-2386	161	7	a	a	DET
eurjchem-2386	161	8	key	key	ADJ
eurjchem-2386	161	9	tool	tool	NOUN
eurjchem-2386	161	10	in	in	ADP
eurjchem-2386	161	11	drug	drug	NOUN
eurjchem-2386	161	12	discovery	discovery	NOUN
eurjchem-2386	161	13	and	and	CCONJ
eurjchem-2386	161	14	molecular	molecular	ADJ
eurjchem-2386	161	15	modelling	modelling	NOUN
eurjchem-2386	161	16	applications	application	NOUN
eurjchem-2386	161	17	.	.	PUNCT
eurjchem-2386	162	1	the	the	DET
eurjchem-2386	162	2	reliability	reliability	NOUN
eurjchem-2386	162	3	of	of	ADP
eurjchem-2386	162	4	this	this	DET
eurjchem-2386	162	5	technique	technique	NOUN
eurjchem-2386	162	6	depends	depend	VERB
eurjchem-2386	162	7	on	on	ADP
eurjchem-2386	162	8	the	the	DET
eurjchem-2386	162	9	accuracy	accuracy	NOUN
eurjchem-2386	162	10	of	of	ADP
eurjchem-2386	162	11	the	the	DET
eurjchem-2386	162	12	adopted	adopt	VERB
eurjchem-2386	162	13	scoring	scoring	NOUN
eurjchem-2386	162	14	function	function	NOUN
eurjchem-2386	162	15	,	,	PUNCT
eurjchem-2386	162	16	which	which	PRON
eurjchem-2386	162	17	can	can	AUX
eurjchem-2386	162	18	be	be	AUX
eurjchem-2386	162	19	used	use	VERB
eurjchem-2386	162	20	to	to	PART
eurjchem-2386	162	21	determine	determine	VERB
eurjchem-2386	162	22	the	the	DET
eurjchem-2386	162	23	binding	bind	VERB
eurjchem-2386	162	24	mode	mode	NOUN
eurjchem-2386	162	25	and	and	CCONJ
eurjchem-2386	162	26	site	site	NOUN
eurjchem-2386	162	27	of	of	ADP
eurjchem-2386	162	28	a	a	DET
eurjchem-2386	162	29	ligand	ligand	NOUN
eurjchem-2386	162	30	to	to	PART
eurjchem-2386	162	31	predict	predict	VERB
eurjchem-2386	162	32	the	the	DET
eurjchem-2386	162	33	binding	bind	VERB
eurjchem-2386	162	34	affinity	affinity	NOUN
eurjchem-2386	162	35	and	and	CCONJ
eurjchem-2386	162	36	identification	identification	NOUN
eurjchem-2386	162	37	of	of	ADP
eurjchem-2386	162	38	the	the	DET
eurjchem-2386	162	39	potential	potential	ADJ
eurjchem-2386	162	40	drug	drug	NOUN
eurjchem-2386	162	41	leads	lead	VERB
eurjchem-2386	162	42	for	for	ADP
eurjchem-2386	162	43	a	a	DET
eurjchem-2386	162	44	given	give	VERB
eurjchem-2386	162	45	protein	protein	NOUN
eurjchem-2386	162	46	target	target	NOUN
eurjchem-2386	162	47	.	.	PUNCT
eurjchem-2386	163	1	the	the	DET
eurjchem-2386	163	2	threedimensional	threedimensional	ADJ
eurjchem-2386	163	3	binding	bind	VERB
eurjchem-2386	163	4	poses	pose	NOUN
eurjchem-2386	163	5	and	and	CCONJ
eurjchem-2386	163	6	the	the	DET
eurjchem-2386	163	7	two	two	NUM
eurjchem-2386	163	8	-	-	PUNCT
eurjchem-2386	163	9	dimensional	dimensional	ADJ
eurjchem-2386	163	10	binding	bind	VERB
eurjchem-2386	163	11	interaction	interaction	NOUN
eurjchem-2386	163	12	of	of	ADP
eurjchem-2386	163	13	4tbnb	4tbnb	NUM
eurjchem-2386	163	14	at	at	ADP
eurjchem-2386	163	15	the	the	DET
eurjchem-2386	163	16	binding	bind	VERB
eurjchem-2386	163	17	site	site	NOUN
eurjchem-2386	163	18	of	of	ADP
eurjchem-2386	163	19	the	the	DET
eurjchem-2386	163	20	1jij	1jij	PROPN
eurjchem-2386	163	21	enzyme	enzyme	NOUN
eurjchem-2386	163	22	are	be	AUX
eurjchem-2386	163	23	shown	show	VERB
eurjchem-2386	163	24	in	in	ADP
eurjchem-2386	163	25	figures	figure	NOUN
eurjchem-2386	163	26	10	10	NUM
eurjchem-2386	163	27	and	and	CCONJ
eurjchem-2386	163	28	11	11	NUM
eurjchem-2386	163	29	,	,	PUNCT
eurjchem-2386	163	30	respectively	respectively	ADV
eurjchem-2386	163	31	.	.	PUNCT
eurjchem-2386	164	1	the	the	DET
eurjchem-2386	164	2	4tbnb-1jij	4tbnb-1jij	PROPN
eurjchem-2386	164	3	complex	complex	NOUN
eurjchem-2386	164	4	is	be	AUX
eurjchem-2386	164	5	stabilized	stabilize	VERB
eurjchem-2386	164	6	by	by	ADP
eurjchem-2386	164	7	three	three	NUM
eurjchem-2386	164	8	conventional	conventional	ADJ
eurjchem-2386	164	9	hydrogen	hydrogen	NOUN
eurjchem-2386	164	10	bonds	bond	NOUN
eurjchem-2386	164	11	,	,	PUNCT
eurjchem-2386	164	12	one	one	NUM
eurjchem-2386	164	13	π	π	ADJ
eurjchem-2386	164	14	-	-	ADJ
eurjchem-2386	164	15	donor	donor	ADJ
eurjchem-2386	164	16	hydrogen	hydrogen	NOUN
eurjchem-2386	164	17	bond	bond	NOUN
eurjchem-2386	164	18	,	,	PUNCT
eurjchem-2386	164	19	five	five	NUM
eurjchem-2386	164	20	electrostatic	electrostatic	ADJ
eurjchem-2386	164	21	bonds	bond	NOUN
eurjchem-2386	164	22	,	,	PUNCT
eurjchem-2386	164	23	and	and	CCONJ
eurjchem-2386	164	24	three	three	NUM
eurjchem-2386	164	25	hydrophobic	hydrophobic	NOUN
eurjchem-2386	164	26	bond	bond	NOUN
eurjchem-2386	164	27	interactions	interaction	NOUN
eurjchem-2386	164	28	,	,	PUNCT
eurjchem-2386	164	29	respectively	respectively	ADV
eurjchem-2386	164	30	(	(	PUNCT
eurjchem-2386	164	31	table	table	NOUN
eurjchem-2386	164	32	6	6	NUM
eurjchem-2386	164	33	)	)	PUNCT
eurjchem-2386	164	34	.	.	PUNCT
eurjchem-2386	165	1	the	the	DET
eurjchem-2386	165	2	three	three	NUM
eurjchem-2386	165	3	conventional	conventional	ADJ
eurjchem-2386	165	4	hydrogen	hydrogen	NOUN
eurjchem-2386	165	5	bonds	bond	NOUN
eurjchem-2386	165	6	that	that	PRON
eurjchem-2386	165	7	exist	exist	VERB
eurjchem-2386	165	8	between	between	ADP
eurjchem-2386	165	9	the	the	DET
eurjchem-2386	165	10	donor	donor	NOUN
eurjchem-2386	165	11	hydrogen	hydrogen	NOUN
eurjchem-2386	165	12	atom	atom	NOUN
eurjchem-2386	165	13	of	of	ADP
eurjchem-2386	165	14	the	the	DET
eurjchem-2386	165	15	residues	residue	NOUN
eurjchem-2386	165	16	asp80	asp80	NOUN
eurjchem-2386	165	17	and	and	CCONJ
eurjchem-2386	165	18	arg88	arg88	NOUN
eurjchem-2386	165	19	interact	interact	VERB
eurjchem-2386	165	20	with	with	ADP
eurjchem-2386	165	21	the	the	DET
eurjchem-2386	165	22	oxygen	oxygen	NOUN
eurjchem-2386	165	23	atom	atom	NOUN
eurjchem-2386	165	24	of	of	ADP
eurjchem-2386	165	25	the	the	DET
eurjchem-2386	165	26	4tbnb	4tbnb	PROPN
eurjchem-2386	165	27	at	at	ADP
eurjchem-2386	165	28	a	a	DET
eurjchem-2386	165	29	distance	distance	NOUN
eurjchem-2386	165	30	of	of	ADP
eurjchem-2386	165	31	1.49	1.49	NUM
eurjchem-2386	165	32	and	and	CCONJ
eurjchem-2386	165	33	1.60	1.60	NUM
eurjchem-2386	165	34	å	å	PROPN
eurjchem-2386	165	35	,	,	PUNCT
eurjchem-2386	165	36	respectively	respectively	ADV
eurjchem-2386	165	37	.	.	PUNCT
eurjchem-2386	166	1	furthermore	furthermore	ADV
eurjchem-2386	166	2	,	,	PUNCT
eurjchem-2386	166	3	the	the	DET
eurjchem-2386	166	4	π	π	ADJ
eurjchem-2386	166	5	-	-	ADJ
eurjchem-2386	166	6	donor	donor	ADJ
eurjchem-2386	166	7	hydrogen	hydrogen	NOUN
eurjchem-2386	166	8	bond	bond	NOUN
eurjchem-2386	166	9	occurs	occur	VERB
eurjchem-2386	166	10	between	between	ADP
eurjchem-2386	166	11	the	the	DET
eurjchem-2386	166	12	donor	donor	NOUN
eurjchem-2386	166	13	hydrogen	hydrogen	NOUN
eurjchem-2386	166	14	atom	atom	NOUN
eurjchem-2386	166	15	of	of	ADP
eurjchem-2386	166	16	the	the	DET
eurjchem-2386	166	17	residue	residue	NOUN
eurjchem-2386	166	18	asp40	asp40	PROPN
eurjchem-2386	166	19	and	and	CCONJ
eurjchem-2386	166	20	the	the	DET
eurjchem-2386	166	21	benzene	benzene	NOUN
eurjchem-2386	166	22	ring	ring	NOUN
eurjchem-2386	166	23	of	of	ADP
eurjchem-2386	166	24	the	the	DET
eurjchem-2386	166	25	ligand	ligand	NOUN
eurjchem-2386	166	26	at	at	ADP
eurjchem-2386	166	27	a	a	DET
eurjchem-2386	166	28	distance	distance	NOUN
eurjchem-2386	166	29	of	of	ADP
eurjchem-2386	166	30	2.92	2.92	NUM
eurjchem-2386	166	31	å	å	NOUN
eurjchem-2386	166	32	.	.	PUNCT
eurjchem-2386	167	1	96	96	NUM
eurjchem-2386	167	2	kumari	kumari	PROPN
eurjchem-2386	167	3	et	et	PROPN
eurjchem-2386	167	4	al	al	PROPN
eurjchem-2386	167	5	.	.	PUNCT
eurjchem-2386	167	6	/	/	SYM
eurjchem-2386	167	7	european	european	PROPN
eurjchem-2386	167	8	journal	journal	PROPN
eurjchem-2386	167	9	of	of	ADP
eurjchem-2386	167	10	chemistry	chemistry	NOUN
eurjchem-2386	167	11	14	14	NUM
eurjchem-2386	167	12	(	(	PUNCT
eurjchem-2386	167	13	1	1	NUM
eurjchem-2386	167	14	)	)	PUNCT
eurjchem-2386	167	15	(	(	PUNCT
eurjchem-2386	167	16	2023	2023	NUM
eurjchem-2386	167	17	)	)	PUNCT
eurjchem-2386	167	18	90	90	NUM
eurjchem-2386	167	19	-	-	SYM
eurjchem-2386	167	20	98	98	NUM
eurjchem-2386	167	21	2023	2023	NUM
eurjchem-2386	167	22	–	–	PUNCT
eurjchem-2386	167	23	european	european	ADJ
eurjchem-2386	167	24	journal	journal	NOUN
eurjchem-2386	167	25	of	of	ADP
eurjchem-2386	167	26	chemistry	chemistry	NOUN
eurjchem-2386	167	27	–	–	PUNCT
eurjchem-2386	167	28	cc	cc	NOUN
eurjchem-2386	167	29	by	by	ADP
eurjchem-2386	167	30	nc	nc	PROPN
eurjchem-2386	167	31	–	–	PUNCT
eurjchem-2386	167	32	doi	doi	PROPN
eurjchem-2386	167	33	:	:	PUNCT
eurjchem-2386	167	34	10.5155	10.5155	NUM
eurjchem-2386	167	35	/	/	SYM
eurjchem-2386	167	36	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	167	37	-	-	PUNCT
eurjchem-2386	167	38	98.2386	98.2386	NUM
eurjchem-2386	167	39	table	table	NOUN
eurjchem-2386	167	40	6	6	NUM
eurjchem-2386	167	41	.	.	PUNCT
eurjchem-2386	168	1	binding	bind	VERB
eurjchem-2386	168	2	energy	energy	NOUN
eurjchem-2386	168	3	,	,	PUNCT
eurjchem-2386	168	4	hydrogen	hydrogen	NOUN
eurjchem-2386	168	5	bond	bond	NOUN
eurjchem-2386	168	6	,	,	PUNCT
eurjchem-2386	168	7	electrostatic	electrostatic	ADJ
eurjchem-2386	168	8	and	and	CCONJ
eurjchem-2386	168	9	hydrophobic	hydrophobic	ADJ
eurjchem-2386	168	10	contacts	contact	NOUN
eurjchem-2386	168	11	of	of	ADP
eurjchem-2386	168	12	4-(tert	4-(tert	NOUN
eurjchem-2386	168	13	-	-	PUNCT
eurjchem-2386	168	14	butyl)-4	butyl)-4	PROPN
eurjchem-2386	168	15	-	-	PUNCT
eurjchem-2386	168	16	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	168	17	-	-	PUNCT
eurjchem-2386	168	18	biphenyl	biphenyl	NOUN
eurjchem-2386	168	19	with	with	ADP
eurjchem-2386	168	20	1jij	1jij	PROPN
eurjchem-2386	168	21	.	.	PUNCT
eurjchem-2386	169	1	inhibitor	inhibitor	NOUN
eurjchem-2386	169	2	binding	bind	VERB
eurjchem-2386	169	3	energy	energy	NOUN
eurjchem-2386	169	4	,	,	PUNCT
eurjchem-2386	169	5	kcal	kcal	PROPN
eurjchem-2386	169	6	/	/	SYM
eurjchem-2386	169	7	mol	mol	NOUN
eurjchem-2386	169	8	interactions	interaction	NOUN
eurjchem-2386	169	9	distance	distance	NOUN
eurjchem-2386	169	10	,	,	PUNCT
eurjchem-2386	169	11	å	å	NOUN
eurjchem-2386	169	12	bonding	bonding	NOUN
eurjchem-2386	169	13	bonding	bonding	NOUN
eurjchem-2386	169	14	types	type	NOUN
eurjchem-2386	169	15	4tbnb	4tbnb	NUM
eurjchem-2386	169	16	-7.2	-7.2	NOUN
eurjchem-2386	169	17	asp80	asp80	VERB
eurjchem-2386	170	1	[	[	X
eurjchem-2386	170	2	nh···o	nh···o	NOUN
eurjchem-2386	170	3	]	]	PUNCT
eurjchem-2386	170	4	1.49	1.49	NUM
eurjchem-2386	170	5	hydrogen	hydrogen	NOUN
eurjchem-2386	170	6	conventional	conventional	ADJ
eurjchem-2386	170	7	hydrogen	hydrogen	NOUN
eurjchem-2386	170	8	bond	bond	NOUN
eurjchem-2386	170	9	arg88	arg88	NOUN
eurjchem-2386	170	10	[	[	X
eurjchem-2386	170	11	h···o	h···o	NOUN
eurjchem-2386	170	12	]	]	X
eurjchem-2386	170	13	1.60	1.60	NUM
eurjchem-2386	170	14	hydrogen	hydrogen	NOUN
eurjchem-2386	170	15	conventional	conventional	ADJ
eurjchem-2386	170	16	hydrogen	hydrogen	NOUN
eurjchem-2386	170	17	bond	bond	NOUN
eurjchem-2386	170	18	arg88	arg88	NOUN
eurjchem-2386	170	19	[	[	X
eurjchem-2386	170	20	h···o	h···o	X
eurjchem-2386	170	21	]	]	X
eurjchem-2386	170	22	2.60	2.60	NUM
eurjchem-2386	170	23	hydrogen	hydrogen	NOUN
eurjchem-2386	170	24	conventional	conventional	ADJ
eurjchem-2386	170	25	hydrogen	hydrogen	NOUN
eurjchem-2386	170	26	bond	bond	NOUN
eurjchem-2386	170	27	lys84	lys84	PROPN
eurjchem-2386	171	1	[	[	X
eurjchem-2386	171	2	n···o	n···o	X
eurjchem-2386	171	3	]	]	PUNCT
eurjchem-2386	171	4	5.18	5.18	NUM
eurjchem-2386	171	5	electrostatic	electrostatic	ADJ
eurjchem-2386	171	6	attractive	attractive	ADJ
eurjchem-2386	171	7	charge	charge	NOUN
eurjchem-2386	171	8	arg88	arg88	NOUN
eurjchem-2386	172	1	[	[	X
eurjchem-2386	172	2	nh···o	nh···o	NOUN
eurjchem-2386	172	3	]	]	PUNCT
eurjchem-2386	172	4	3.50	3.50	NUM
eurjchem-2386	172	5	electrostatic	electrostatic	ADJ
eurjchem-2386	172	6	attractive	attractive	ADJ
eurjchem-2386	172	7	charge	charge	NOUN
eurjchem-2386	172	8	asp40	asp40	PROPN
eurjchem-2386	173	1	[	[	X
eurjchem-2386	173	2	o···π	o···π	PROPN
eurjchem-2386	173	3	]	]	X
eurjchem-2386	173	4	3.24	3.24	NUM
eurjchem-2386	173	5	electrostatic	electrostatic	ADJ
eurjchem-2386	173	6	attractive	attractive	ADJ
eurjchem-2386	173	7	charge	charge	NOUN
eurjchem-2386	173	8	lys84	lys84	NOUN
eurjchem-2386	173	9	[	[	X
eurjchem-2386	173	10	n···π	n···π	X
eurjchem-2386	173	11	]	]	X
eurjchem-2386	173	12	4.84	4.84	NUM
eurjchem-2386	173	13	electrostatic	electrostatic	ADJ
eurjchem-2386	173	14	π	π	PROPN
eurjchem-2386	173	15	-	-	NOUN
eurjchem-2386	173	16	cation	cation	NOUN
eurjchem-2386	173	17	asp195	asp195	PROPN
eurjchem-2386	174	1	[	[	X
eurjchem-2386	174	2	o···π	o···π	PROPN
eurjchem-2386	174	3	]	]	X
eurjchem-2386	174	4	4.73	4.73	NUM
eurjchem-2386	174	5	electrostatic	electrostatic	ADJ
eurjchem-2386	174	6	π	π	PROPN
eurjchem-2386	174	7	-	-	NOUN
eurjchem-2386	174	8	sigma	sigma	PROPN
eurjchem-2386	174	9	asp40	asp40	PROPN
eurjchem-2386	175	1	[	[	X
eurjchem-2386	175	2	hn···π	hn···π	X
eurjchem-2386	175	3	]	]	X
eurjchem-2386	175	4	2.92	2.92	NUM
eurjchem-2386	175	5	hydrogen	hydrogen	NOUN
eurjchem-2386	175	6	bond	bond	NOUN
eurjchem-2386	175	7	π	π	NOUN
eurjchem-2386	175	8	-	-	ADJ
eurjchem-2386	175	9	donor	donor	ADJ
eurjchem-2386	175	10	hydrogen	hydrogen	NOUN
eurjchem-2386	175	11	bond	bond	NOUN
eurjchem-2386	175	12	his50	his50	NOUN
eurjchem-2386	176	1	[	[	X
eurjchem-2386	176	2	π···π	π···π	X
eurjchem-2386	176	3	]	]	X
eurjchem-2386	176	4	4.97	4.97	NUM
eurjchem-2386	176	5	hydrophobic	hydrophobic	NOUN
eurjchem-2386	176	6	π	π	PROPN
eurjchem-2386	176	7	-	-	PROPN
eurjchem-2386	176	8	π	π	PROPN
eurjchem-2386	176	9	t	t	NOUN
eurjchem-2386	176	10	-	-	PUNCT
eurjchem-2386	176	11	shaped	shape	VERB
eurjchem-2386	176	12	pro53	pro53	NOUN
eurjchem-2386	176	13	[	[	X
eurjchem-2386	176	14	π···c	π···c	PROPN
eurjchem-2386	176	15	]	]	PUNCT
eurjchem-2386	176	16	3.86	3.86	NUM
eurjchem-2386	176	17	hydrophobic	hydrophobic	NOUN
eurjchem-2386	176	18	alkyl	alkyl	NOUN
eurjchem-2386	176	19	ala39	ala39	PROPN
eurjchem-2386	176	20	[	[	X
eurjchem-2386	176	21	c···π	c···π	X
eurjchem-2386	176	22	]	]	X
eurjchem-2386	176	23	4.30	4.30	NUM
eurjchem-2386	176	24	hydrophobic	hydrophobic	NOUN
eurjchem-2386	176	25	π	π	NOUN
eurjchem-2386	176	26	-	-	ADJ
eurjchem-2386	176	27	alkyl	alkyl	ADJ
eurjchem-2386	176	28	figure	figure	NOUN
eurjchem-2386	176	29	9	9	NUM
eurjchem-2386	176	30	.	.	PUNCT
eurjchem-2386	177	1	crystal	crystal	NOUN
eurjchem-2386	177	2	void	void	NOUN
eurjchem-2386	177	3	of	of	ADP
eurjchem-2386	177	4	4tbnb	4tbnb	PROPN
eurjchem-2386	177	5	.	.	PUNCT
eurjchem-2386	177	6	figure	figure	NOUN
eurjchem-2386	177	7	10	10	NUM
eurjchem-2386	177	8	.	.	PUNCT
eurjchem-2386	178	1	3d	3d	NUM
eurjchem-2386	178	2	binding	bind	VERB
eurjchem-2386	178	3	interaction	interaction	NOUN
eurjchem-2386	178	4	of	of	ADP
eurjchem-2386	178	5	4-(tert	4-(tert	NOUN
eurjchem-2386	178	6	-	-	PUNCT
eurjchem-2386	178	7	butyl)-4	butyl)-4	PROPN
eurjchem-2386	178	8	-	-	PUNCT
eurjchem-2386	178	9	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	178	10	-	-	PUNCT
eurjchem-2386	178	11	biphenyl	biphenyl	NOUN
eurjchem-2386	178	12	with	with	ADP
eurjchem-2386	178	13	pdb	pdb	PROPN
eurjchem-2386	178	14	i	i	PROPN
eurjchem-2386	178	15	d	d	PROPN
eurjchem-2386	178	16	:	:	PUNCT
eurjchem-2386	178	17	1jij	1jij	NUM
eurjchem-2386	178	18	binding	bind	VERB
eurjchem-2386	178	19	site	site	NOUN
eurjchem-2386	178	20	.	.	PUNCT
eurjchem-2386	179	1	figure	figure	VERB
eurjchem-2386	179	2	11	11	NUM
eurjchem-2386	179	3	.	.	PUNCT
eurjchem-2386	180	1	2d	2d	NUM
eurjchem-2386	180	2	binding	bind	VERB
eurjchem-2386	180	3	interaction	interaction	NOUN
eurjchem-2386	180	4	of	of	ADP
eurjchem-2386	180	5	4-(tert	4-(tert	NOUN
eurjchem-2386	180	6	-	-	PUNCT
eurjchem-2386	180	7	butyl)-4	butyl)-4	PROPN
eurjchem-2386	180	8	-	-	PUNCT
eurjchem-2386	180	9	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	180	10	-	-	PUNCT
eurjchem-2386	180	11	biphenyl	biphenyl	NOUN
eurjchem-2386	180	12	with	with	ADP
eurjchem-2386	180	13	pdb	pdb	PROPN
eurjchem-2386	180	14	i	i	PROPN
eurjchem-2386	180	15	d	d	PROPN
eurjchem-2386	180	16	:	:	PUNCT
eurjchem-2386	180	17	1jij	1jij	NUM
eurjchem-2386	180	18	binding	bind	VERB
eurjchem-2386	180	19	site	site	NOUN
eurjchem-2386	180	20	.	.	PUNCT
eurjchem-2386	181	1	three	three	NUM
eurjchem-2386	181	2	electrostatic	electrostatic	ADJ
eurjchem-2386	181	3	interactions	interaction	NOUN
eurjchem-2386	181	4	(	(	PUNCT
eurjchem-2386	181	5	attractive	attractive	ADJ
eurjchem-2386	181	6	charge	charge	NOUN
eurjchem-2386	181	7	)	)	PUNCT
eurjchem-2386	181	8	are	be	AUX
eurjchem-2386	181	9	exhibited	exhibit	VERB
eurjchem-2386	181	10	in	in	ADP
eurjchem-2386	181	11	the	the	DET
eurjchem-2386	181	12	docking	docking	NOUN
eurjchem-2386	181	13	complex	complex	NOUN
eurjchem-2386	181	14	that	that	PRON
eurjchem-2386	181	15	has	have	AUX
eurjchem-2386	181	16	bonded	bond	VERB
eurjchem-2386	181	17	with	with	ADP
eurjchem-2386	181	18	nitrogen	nitrogen	NOUN
eurjchem-2386	181	19	and	and	CCONJ
eurjchem-2386	181	20	oxygen	oxygen	NOUN
eurjchem-2386	181	21	atoms	atom	NOUN
eurjchem-2386	181	22	of	of	ADP
eurjchem-2386	181	23	the	the	DET
eurjchem-2386	181	24	active	active	ADJ
eurjchem-2386	181	25	amino	amino	ADJ
eurjchem-2386	181	26	acids	acid	NOUN
eurjchem-2386	181	27	lys84	lys84	PROPN
eurjchem-2386	181	28	,	,	PUNCT
eurjchem-2386	181	29	arg88	arg88	NOUN
eurjchem-2386	181	30	,	,	PUNCT
eurjchem-2386	181	31	and	and	CCONJ
eurjchem-2386	181	32	asp40	asp40	VERB
eurjchem-2386	181	33	at	at	ADP
eurjchem-2386	181	34	a	a	DET
eurjchem-2386	181	35	distance	distance	NOUN
eurjchem-2386	181	36	of	of	ADP
eurjchem-2386	181	37	5.18	5.18	NUM
eurjchem-2386	181	38	,	,	PUNCT
eurjchem-2386	181	39	3.50	3.50	NUM
eurjchem-2386	181	40	and	and	CCONJ
eurjchem-2386	181	41	3.24	3.24	NUM
eurjchem-2386	181	42	å	å	PROPN
eurjchem-2386	181	43	,	,	PUNCT
eurjchem-2386	181	44	respectively	respectively	ADV
eurjchem-2386	181	45	.	.	PUNCT
eurjchem-2386	182	1	the	the	DET
eurjchem-2386	182	2	fourth	fourth	ADJ
eurjchem-2386	182	3	electrostatic	electrostatic	ADJ
eurjchem-2386	182	4	interaction	interaction	NOUN
eurjchem-2386	182	5	(	(	PUNCT
eurjchem-2386	182	6	π	π	NOUN
eurjchem-2386	182	7	-	-	NOUN
eurjchem-2386	182	8	cation	cation	NOUN
eurjchem-2386	182	9	)	)	PUNCT
eurjchem-2386	182	10	is	be	AUX
eurjchem-2386	182	11	exhibited	exhibit	VERB
eurjchem-2386	182	12	by	by	ADP
eurjchem-2386	182	13	the	the	DET
eurjchem-2386	182	14	six	six	NUM
eurjchem-2386	182	15	-	-	PUNCT
eurjchem-2386	182	16	membered	membere	VERB
eurjchem-2386	182	17	ring	ring	NOUN
eurjchem-2386	182	18	of	of	ADP
eurjchem-2386	182	19	the	the	DET
eurjchem-2386	182	20	ligand	ligand	NOUN
eurjchem-2386	182	21	and	and	CCONJ
eurjchem-2386	182	22	has	have	AUX
eurjchem-2386	182	23	bonded	bond	VERB
eurjchem-2386	182	24	to	to	ADP
eurjchem-2386	182	25	the	the	DET
eurjchem-2386	182	26	nitrogen	nitrogen	NOUN
eurjchem-2386	182	27	and	and	CCONJ
eurjchem-2386	182	28	oxygen	oxygen	NOUN
eurjchem-2386	182	29	atoms	atom	NOUN
eurjchem-2386	182	30	of	of	ADP
eurjchem-2386	182	31	the	the	DET
eurjchem-2386	182	32	active	active	ADJ
eurjchem-2386	182	33	amino	amino	NOUN
eurjchem-2386	182	34	acid	acid	NOUN
eurjchem-2386	182	35	lys84	lys84	NOUN
eurjchem-2386	182	36	at	at	ADP
eurjchem-2386	182	37	a	a	DET
eurjchem-2386	182	38	distance	distance	NOUN
eurjchem-2386	182	39	of	of	ADP
eurjchem-2386	182	40	4.84	4.84	NUM
eurjchem-2386	182	41	å	å	NOUN
eurjchem-2386	182	42	.	.	PUNCT
eurjchem-2386	183	1	the	the	DET
eurjchem-2386	183	2	last	last	ADJ
eurjchem-2386	183	3	electrostatic	electrostatic	ADJ
eurjchem-2386	183	4	interaction	interaction	NOUN
eurjchem-2386	183	5	(	(	PUNCT
eurjchem-2386	183	6	π	π	PROPN
eurjchem-2386	183	7	-	-	NOUN
eurjchem-2386	183	8	sigma	sigma	NOUN
eurjchem-2386	183	9	)	)	PUNCT
eurjchem-2386	183	10	is	be	AUX
eurjchem-2386	183	11	observed	observe	VERB
eurjchem-2386	183	12	between	between	ADP
eurjchem-2386	183	13	the	the	DET
eurjchem-2386	183	14	oxygen	oxygen	NOUN
eurjchem-2386	183	15	atom	atom	NOUN
eurjchem-2386	183	16	of	of	ADP
eurjchem-2386	183	17	asp195	asp195	PROPN
eurjchem-2386	183	18	and	and	CCONJ
eurjchem-2386	183	19	the	the	DET
eurjchem-2386	183	20	benzene	benzene	NOUN
eurjchem-2386	183	21	ring	ring	NOUN
eurjchem-2386	183	22	atom	atom	NOUN
eurjchem-2386	183	23	of	of	ADP
eurjchem-2386	183	24	the	the	DET
eurjchem-2386	183	25	ligand	ligand	NOUN
eurjchem-2386	183	26	at	at	ADP
eurjchem-2386	183	27	a	a	DET
eurjchem-2386	183	28	distance	distance	NOUN
eurjchem-2386	183	29	of	of	ADP
eurjchem-2386	183	30	4.73	4.73	NUM
eurjchem-2386	183	31	å	å	NOUN
eurjchem-2386	183	32	.	.	PUNCT
eurjchem-2386	184	1	as	as	ADP
eurjchem-2386	184	2	evident	evident	ADJ
eurjchem-2386	184	3	from	from	ADP
eurjchem-2386	184	4	table	table	NOUN
eurjchem-2386	184	5	6	6	NUM
eurjchem-2386	184	6	,	,	PUNCT
eurjchem-2386	184	7	π	π	ADJ
eurjchem-2386	184	8	-	-	ADJ
eurjchem-2386	184	9	donor	donor	ADJ
eurjchem-2386	184	10	hydrogen	hydrogen	NOUN
eurjchem-2386	184	11	bond	bond	NOUN
eurjchem-2386	184	12	is	be	AUX
eurjchem-2386	184	13	observed	observe	VERB
eurjchem-2386	184	14	.	.	PUNCT
eurjchem-2386	185	1	the	the	DET
eurjchem-2386	185	2	hydrophobic	hydrophobic	NOUN
eurjchem-2386	185	3	interaction	interaction	NOUN
eurjchem-2386	185	4	(	(	PUNCT
eurjchem-2386	185	5	π	π	PROPN
eurjchem-2386	185	6	-	-	PROPN
eurjchem-2386	185	7	π	π	PROPN
eurjchem-2386	185	8	t	t	NOUN
eurjchem-2386	185	9	-	-	PUNCT
eurjchem-2386	185	10	shaped	shape	VERB
eurjchem-2386	185	11	)	)	PUNCT
eurjchem-2386	185	12	exists	exist	VERB
eurjchem-2386	185	13	between	between	ADP
eurjchem-2386	185	14	the	the	DET
eurjchem-2386	185	15	compound	compound	NOUN
eurjchem-2386	185	16	and	and	CCONJ
eurjchem-2386	185	17	the	the	DET
eurjchem-2386	185	18	his50	his50	NOUN
eurjchem-2386	185	19	protein	protein	NOUN
eurjchem-2386	185	20	of	of	ADP
eurjchem-2386	185	21	the	the	DET
eurjchem-2386	185	22	six	six	NUM
eurjchem-2386	185	23	-	-	PUNCT
eurjchem-2386	185	24	membered	membere	VERB
eurjchem-2386	185	25	ring	ring	NOUN
eurjchem-2386	185	26	at	at	ADP
eurjchem-2386	185	27	a	a	DET
eurjchem-2386	185	28	distance	distance	NOUN
eurjchem-2386	185	29	of	of	ADP
eurjchem-2386	185	30	4.97	4.97	NUM
eurjchem-2386	185	31	å	å	NOUN
eurjchem-2386	185	32	.	.	PUNCT
eurjchem-2386	186	1	the	the	DET
eurjchem-2386	186	2	alkyl	alkyl	ADJ
eurjchem-2386	186	3	hydrophobic	hydrophobic	NOUN
eurjchem-2386	186	4	interaction	interaction	NOUN
eurjchem-2386	186	5	occurs	occur	VERB
eurjchem-2386	186	6	by	by	ADP
eurjchem-2386	186	7	bonding	bonding	NOUN
eurjchem-2386	186	8	between	between	ADP
eurjchem-2386	186	9	the	the	DET
eurjchem-2386	186	10	carbon	carbon	NOUN
eurjchem-2386	186	11	atoms	atom	NOUN
eurjchem-2386	186	12	of	of	ADP
eurjchem-2386	186	13	the	the	DET
eurjchem-2386	186	14	ligand	ligand	NOUN
eurjchem-2386	186	15	and	and	CCONJ
eurjchem-2386	186	16	the	the	DET
eurjchem-2386	186	17	benzene	benzene	NOUN
eurjchem-2386	186	18	ring	ring	NOUN
eurjchem-2386	186	19	of	of	ADP
eurjchem-2386	186	20	the	the	DET
eurjchem-2386	186	21	active	active	ADJ
eurjchem-2386	186	22	enzyme	enzyme	NOUN
eurjchem-2386	186	23	pro53	pro53	NOUN
eurjchem-2386	186	24	at	at	ADP
eurjchem-2386	186	25	a	a	DET
eurjchem-2386	186	26	distance	distance	NOUN
eurjchem-2386	186	27	of	of	ADP
eurjchem-2386	186	28	3.86	3.86	NUM
eurjchem-2386	186	29	å	å	NOUN
eurjchem-2386	186	30	.	.	PUNCT
eurjchem-2386	187	1	the	the	DET
eurjchem-2386	187	2	π	π	NOUN
eurjchem-2386	187	3	-	-	NOUN
eurjchem-2386	187	4	alkyl	alkyl	NOUN
eurjchem-2386	187	5	of	of	ADP
eurjchem-2386	187	6	kumari	kumari	PROPN
eurjchem-2386	187	7	et	et	PROPN
eurjchem-2386	187	8	al	al	PROPN
eurjchem-2386	187	9	.	.	PUNCT
eurjchem-2386	187	10	/	/	SYM
eurjchem-2386	187	11	european	european	PROPN
eurjchem-2386	187	12	journal	journal	PROPN
eurjchem-2386	187	13	of	of	ADP
eurjchem-2386	187	14	chemistry	chemistry	NOUN
eurjchem-2386	187	15	14	14	NUM
eurjchem-2386	187	16	(	(	PUNCT
eurjchem-2386	187	17	1	1	NUM
eurjchem-2386	187	18	)	)	PUNCT
eurjchem-2386	187	19	(	(	PUNCT
eurjchem-2386	187	20	2023	2023	NUM
eurjchem-2386	187	21	)	)	PUNCT
eurjchem-2386	187	22	90	90	NUM
eurjchem-2386	187	23	-	-	SYM
eurjchem-2386	187	24	98	98	NUM
eurjchem-2386	187	25	97	97	NUM
eurjchem-2386	187	26	2023	2023	NUM
eurjchem-2386	187	27	–	–	PUNCT
eurjchem-2386	187	28	european	european	ADJ
eurjchem-2386	187	29	journal	journal	NOUN
eurjchem-2386	187	30	of	of	ADP
eurjchem-2386	187	31	chemistry	chemistry	NOUN
eurjchem-2386	187	32	–	–	PUNCT
eurjchem-2386	187	33	cc	cc	NOUN
eurjchem-2386	187	34	by	by	ADP
eurjchem-2386	187	35	nc	nc	PROPN
eurjchem-2386	187	36	–	–	PUNCT
eurjchem-2386	187	37	doi	doi	PROPN
eurjchem-2386	187	38	:	:	PUNCT
eurjchem-2386	187	39	10.5155	10.5155	NUM
eurjchem-2386	187	40	/	/	SYM
eurjchem-2386	187	41	eurjchem.14.1.90	eurjchem.14.1.90	PROPN
eurjchem-2386	187	42	-	-	PUNCT
eurjchem-2386	187	43	98.2386	98.2386	NUM
eurjchem-2386	187	44	the	the	DET
eurjchem-2386	187	45	hydrophobic	hydrophobic	NOUN
eurjchem-2386	187	46	interaction	interaction	NOUN
eurjchem-2386	187	47	is	be	AUX
eurjchem-2386	187	48	bonded	bond	VERB
eurjchem-2386	187	49	between	between	ADP
eurjchem-2386	187	50	the	the	DET
eurjchem-2386	187	51	carbon	carbon	NOUN
eurjchem-2386	187	52	atom	atom	NOUN
eurjchem-2386	187	53	of	of	ADP
eurjchem-2386	187	54	the	the	DET
eurjchem-2386	187	55	active	active	ADJ
eurjchem-2386	187	56	enzyme	enzyme	NOUN
eurjchem-2386	187	57	ala39	ala39	NOUN
eurjchem-2386	187	58	and	and	CCONJ
eurjchem-2386	187	59	the	the	DET
eurjchem-2386	187	60	benzene	benzene	NOUN
eurjchem-2386	187	61	ring	ring	NOUN
eurjchem-2386	187	62	of	of	ADP
eurjchem-2386	187	63	the	the	DET
eurjchem-2386	187	64	ligand	ligand	NOUN
eurjchem-2386	187	65	at	at	ADP
eurjchem-2386	187	66	a	a	DET
eurjchem-2386	187	67	distance	distance	NOUN
eurjchem-2386	187	68	of	of	ADP
eurjchem-2386	187	69	4.30	4.30	NUM
eurjchem-2386	187	70	å	å	NOUN
eurjchem-2386	187	71	.	.	PUNCT
eurjchem-2386	188	1	the	the	DET
eurjchem-2386	188	2	binding	bind	VERB
eurjchem-2386	188	3	energy	energy	NOUN
eurjchem-2386	188	4	score	score	NOUN
eurjchem-2386	188	5	(	(	PUNCT
eurjchem-2386	188	6	-7.2	-7.2	NOUN
eurjchem-2386	188	7	kcal	kcal	ADJ
eurjchem-2386	188	8	/	/	SYM
eurjchem-2386	188	9	mol	mol	NOUN
eurjchem-2386	188	10	)	)	PUNCT
eurjchem-2386	188	11	for	for	ADP
eurjchem-2386	188	12	4-(tert	4-(tert	NUM
eurjchem-2386	188	13	-	-	PUNCT
eurjchem-2386	188	14	butyl)-4	butyl)-4	PROPN
eurjchem-2386	188	15	-	-	PUNCT
eurjchem-2386	188	16	nitro-1,1	nitro-1,1	NOUN
eurjchem-2386	188	17	-	-	PUNCT
eurjchem-2386	188	18	biphenyl	biphenyl	NOUN
eurjchem-2386	188	19	and	and	CCONJ
eurjchem-2386	188	20	type	type	NOUN
eurjchem-2386	188	21	ii	ii	PROPN
eurjchem-2386	188	22	topoisomerase	topoisomerase	NOUN
eurjchem-2386	188	23	indicates	indicate	VERB
eurjchem-2386	188	24	that	that	SCONJ
eurjchem-2386	188	25	the	the	DET
eurjchem-2386	188	26	4tbnb	4tbnb	PROPN
eurjchem-2386	188	27	molecule	molecule	NOUN
eurjchem-2386	188	28	may	may	AUX
eurjchem-2386	188	29	act	act	VERB
eurjchem-2386	188	30	as	as	ADP
eurjchem-2386	188	31	a	a	DET
eurjchem-2386	188	32	potent	potent	ADJ
eurjchem-2386	188	33	anticancer	anticancer	NOUN
eurjchem-2386	188	34	drug	drug	NOUN
eurjchem-2386	188	35	.	.	PUNCT
eurjchem-2386	189	1	4	4	X
eurjchem-2386	189	2	.	.	X
eurjchem-2386	189	3	conclusions	conclusion	NOUN
eurjchem-2386	189	4	in	in	ADP
eurjchem-2386	189	5	the	the	DET
eurjchem-2386	189	6	present	present	ADJ
eurjchem-2386	189	7	work	work	NOUN
eurjchem-2386	189	8	,	,	PUNCT
eurjchem-2386	189	9	we	we	PRON
eurjchem-2386	189	10	have	have	AUX
eurjchem-2386	189	11	synthesized	synthesize	VERB
eurjchem-2386	189	12	and	and	CCONJ
eurjchem-2386	189	13	grown	grow	VERB
eurjchem-2386	189	14	single	single	ADJ
eurjchem-2386	189	15	crystals	crystal	NOUN
eurjchem-2386	189	16	of	of	ADP
eurjchem-2386	189	17	4tbnb	4tbnb	PROPN
eurjchem-2386	189	18	.	.	PUNCT
eurjchem-2386	190	1	the	the	DET
eurjchem-2386	190	2	structure	structure	NOUN
eurjchem-2386	190	3	has	have	AUX
eurjchem-2386	190	4	been	be	AUX
eurjchem-2386	190	5	determined	determine	VERB
eurjchem-2386	190	6	by	by	ADP
eurjchem-2386	190	7	ft	ft	PROPN
eurjchem-2386	190	8	-	-	PUNCT
eurjchem-2386	190	9	ir	ir	PROPN
eurjchem-2386	190	10	,	,	PUNCT
eurjchem-2386	190	11	nmr	nmr	NOUN
eurjchem-2386	190	12	,	,	PUNCT
eurjchem-2386	190	13	sc	sc	PROPN
eurjchem-2386	190	14	-	-	PUNCT
eurjchem-2386	190	15	xrd	xrd	NOUN
eurjchem-2386	190	16	,	,	PUNCT
eurjchem-2386	190	17	and	and	CCONJ
eurjchem-2386	190	18	dft	dft	PROPN
eurjchem-2386	190	19	/	/	SYM
eurjchem-2386	190	20	hf	hf	NOUN
eurjchem-2386	190	21	techniques	technique	NOUN
eurjchem-2386	190	22	.	.	PUNCT
eurjchem-2386	191	1	the	the	DET
eurjchem-2386	191	2	structure	structure	NOUN
eurjchem-2386	191	3	crystallizes	crystallize	VERB
eurjchem-2386	191	4	in	in	ADP
eurjchem-2386	191	5	the	the	DET
eurjchem-2386	191	6	monoclinic	monoclinic	ADJ
eurjchem-2386	191	7	crystal	crystal	NOUN
eurjchem-2386	191	8	system	system	NOUN
eurjchem-2386	191	9	having	have	VERB
eurjchem-2386	191	10	the	the	DET
eurjchem-2386	191	11	space	space	NOUN
eurjchem-2386	191	12	group	group	NOUN
eurjchem-2386	191	13	p21	p21	PROPN
eurjchem-2386	191	14	/	/	SYM
eurjchem-2386	191	15	n.	n.	NOUN
eurjchem-2386	191	16	the	the	DET
eurjchem-2386	191	17	theoretical	theoretical	ADJ
eurjchem-2386	191	18	calculations	calculation	NOUN
eurjchem-2386	191	19	performed	perform	VERB
eurjchem-2386	191	20	by	by	ADP
eurjchem-2386	191	21	the	the	DET
eurjchem-2386	191	22	dft	dft	PROPN
eurjchem-2386	191	23	and	and	CCONJ
eurjchem-2386	191	24	hf	hf	PROPN
eurjchem-2386	191	25	methods	method	NOUN
eurjchem-2386	191	26	show	show	VERB
eurjchem-2386	191	27	a	a	DET
eurjchem-2386	191	28	good	good	ADJ
eurjchem-2386	191	29	correlation	correlation	NOUN
eurjchem-2386	191	30	between	between	ADP
eurjchem-2386	191	31	the	the	DET
eurjchem-2386	191	32	observed	observe	VERB
eurjchem-2386	191	33	and	and	CCONJ
eurjchem-2386	191	34	calculated	calculated	ADJ
eurjchem-2386	191	35	values	value	NOUN
eurjchem-2386	191	36	.	.	PUNCT
eurjchem-2386	192	1	the	the	DET
eurjchem-2386	192	2	crystal	crystal	NOUN
eurjchem-2386	192	3	structure	structure	NOUN
eurjchem-2386	192	4	is	be	AUX
eurjchem-2386	192	5	stabilized	stabilize	VERB
eurjchem-2386	192	6	by	by	ADP
eurjchem-2386	192	7	intermolecular	intermolecular	ADJ
eurjchem-2386	192	8	c	c	NOUN
eurjchem-2386	192	9	-	-	PUNCT
eurjchem-2386	192	10	h···o	h···o	PROPN
eurjchem-2386	192	11	and	and	CCONJ
eurjchem-2386	192	12	weak	weak	ADJ
eurjchem-2386	192	13	π··π	π··π	NOUN
eurjchem-2386	192	14	interactions	interaction	NOUN
eurjchem-2386	192	15	.	.	PUNCT
eurjchem-2386	193	1	the	the	DET
eurjchem-2386	193	2	energy	energy	NOUN
eurjchem-2386	193	3	gap	gap	NOUN
eurjchem-2386	193	4	between	between	ADP
eurjchem-2386	193	5	homo	homo	NOUN
eurjchem-2386	193	6	and	and	CCONJ
eurjchem-2386	193	7	lumo	lumo	NOUN
eurjchem-2386	193	8	is	be	AUX
eurjchem-2386	193	9	3.97	3.97	NUM
eurjchem-2386	193	10	ev	ev	NOUN
eurjchem-2386	193	11	,	,	PUNCT
eurjchem-2386	193	12	indicating	indicate	VERB
eurjchem-2386	193	13	that	that	SCONJ
eurjchem-2386	193	14	the	the	DET
eurjchem-2386	193	15	molecule	molecule	NOUN
eurjchem-2386	193	16	is	be	AUX
eurjchem-2386	193	17	soft	soft	ADJ
eurjchem-2386	193	18	and	and	CCONJ
eurjchem-2386	193	19	chemically	chemically	ADV
eurjchem-2386	193	20	reactive	reactive	ADJ
eurjchem-2386	193	21	,	,	PUNCT
eurjchem-2386	193	22	allowing	allow	VERB
eurjchem-2386	193	23	easy	easy	ADJ
eurjchem-2386	193	24	transfer	transfer	NOUN
eurjchem-2386	193	25	of	of	ADP
eurjchem-2386	193	26	electrons	electron	NOUN
eurjchem-2386	193	27	from	from	ADP
eurjchem-2386	193	28	homo	homo	NOUN
eurjchem-2386	193	29	to	to	ADP
eurjchem-2386	193	30	lumo	lumo	NOUN
eurjchem-2386	193	31	.	.	PUNCT
eurjchem-2386	194	1	molecular	molecular	ADJ
eurjchem-2386	194	2	electrostatic	electrostatic	ADJ
eurjchem-2386	194	3	potential	potential	NOUN
eurjchem-2386	194	4	and	and	CCONJ
eurjchem-2386	194	5	mulliken	mulliken	ADJ
eurjchem-2386	194	6	charge	charge	NOUN
eurjchem-2386	194	7	analysis	analysis	NOUN
eurjchem-2386	194	8	revealed	reveal	VERB
eurjchem-2386	194	9	the	the	DET
eurjchem-2386	194	10	electrophilic	electrophilic	ADJ
eurjchem-2386	194	11	and	and	CCONJ
eurjchem-2386	194	12	nucleophilic	nucleophilic	ADJ
eurjchem-2386	194	13	reactivity	reactivity	NOUN
eurjchem-2386	194	14	of	of	ADP
eurjchem-2386	194	15	the	the	DET
eurjchem-2386	194	16	molecule	molecule	NOUN
eurjchem-2386	194	17	.	.	PUNCT
eurjchem-2386	195	1	the	the	DET
eurjchem-2386	195	2	red	red	ADJ
eurjchem-2386	195	3	spots	spot	NOUN
eurjchem-2386	195	4	on	on	ADP
eurjchem-2386	195	5	the	the	DET
eurjchem-2386	195	6	dnorm	dnorm	NOUN
eurjchem-2386	195	7	of	of	ADP
eurjchem-2386	195	8	hirshfeld	hirshfeld	PROPN
eurjchem-2386	195	9	surface	surface	NOUN
eurjchem-2386	195	10	confirm	confirm	VERB
eurjchem-2386	195	11	the	the	DET
eurjchem-2386	195	12	existence	existence	NOUN
eurjchem-2386	195	13	of	of	ADP
eurjchem-2386	195	14	c	c	PROPN
eurjchem-2386	195	15	-	-	PUNCT
eurjchem-2386	195	16	h···o	h···o	NOUN
eurjchem-2386	195	17	interaction	interaction	NOUN
eurjchem-2386	195	18	,	,	PUNCT
eurjchem-2386	195	19	while	while	SCONJ
eurjchem-2386	195	20	the	the	DET
eurjchem-2386	195	21	curvedness	curvedness	ADJ
eurjchem-2386	195	22	plot	plot	NOUN
eurjchem-2386	195	23	indicates	indicate	VERB
eurjchem-2386	195	24	the	the	DET
eurjchem-2386	195	25	moderate	moderate	ADJ
eurjchem-2386	195	26	stacking	stacking	NOUN
eurjchem-2386	195	27	in	in	ADP
eurjchem-2386	195	28	the	the	DET
eurjchem-2386	195	29	crystal	crystal	NOUN
eurjchem-2386	195	30	structure	structure	NOUN
eurjchem-2386	195	31	,	,	PUNCT
eurjchem-2386	195	32	which	which	PRON
eurjchem-2386	195	33	confirms	confirm	VERB
eurjchem-2386	195	34	the	the	DET
eurjchem-2386	195	35	presence	presence	NOUN
eurjchem-2386	195	36	of	of	ADP
eurjchem-2386	195	37	π···π	π···π	NOUN
eurjchem-2386	195	38	interactions	interaction	NOUN
eurjchem-2386	195	39	.	.	PUNCT
eurjchem-2386	196	1	the	the	DET
eurjchem-2386	196	2	results	result	NOUN
eurjchem-2386	196	3	of	of	ADP
eurjchem-2386	196	4	fingerprint	fingerprint	NOUN
eurjchem-2386	196	5	plot	plot	NOUN
eurjchem-2386	196	6	analysis	analysis	NOUN
eurjchem-2386	196	7	show	show	VERB
eurjchem-2386	196	8	that	that	SCONJ
eurjchem-2386	196	9	the	the	DET
eurjchem-2386	196	10	major	major	ADJ
eurjchem-2386	196	11	contribution	contribution	NOUN
eurjchem-2386	196	12	to	to	ADP
eurjchem-2386	196	13	the	the	DET
eurjchem-2386	196	14	total	total	ADJ
eurjchem-2386	196	15	hirshfeld	hirshfeld	PROPN
eurjchem-2386	196	16	surface	surface	PROPN
eurjchem-2386	196	17	area	area	NOUN
eurjchem-2386	196	18	is	be	AUX
eurjchem-2386	196	19	from	from	ADP
eurjchem-2386	196	20	h	h	ADJ
eurjchem-2386	196	21	-	-	PUNCT
eurjchem-2386	196	22	h	h	NOUN
eurjchem-2386	196	23	contacts	contact	NOUN
eurjchem-2386	196	24	(	(	PUNCT
eurjchem-2386	196	25	47.9	47.9	NUM
eurjchem-2386	196	26	%	%	NOUN
eurjchem-2386	196	27	)	)	PUNCT
eurjchem-2386	196	28	.	.	PUNCT
eurjchem-2386	197	1	the	the	DET
eurjchem-2386	197	2	molecular	molecular	ADJ
eurjchem-2386	197	3	docking	docking	NOUN
eurjchem-2386	197	4	investigation	investigation	NOUN
eurjchem-2386	197	5	shows	show	VERB
eurjchem-2386	197	6	a	a	DET
eurjchem-2386	197	7	good	good	ADJ
eurjchem-2386	197	8	binding	bind	VERB
eurjchem-2386	197	9	score	score	NOUN
eurjchem-2386	197	10	of	of	ADP
eurjchem-2386	197	11	4tbnb	4tbnb	NUM
eurjchem-2386	197	12	with	with	ADP
eurjchem-2386	197	13	type	type	PROPN
eurjchem-2386	197	14	ii	ii	PROPN
eurjchem-2386	197	15	topoisomerase	topoisomerase	NOUN
eurjchem-2386	197	16	,	,	PUNCT
eurjchem-2386	197	17	and	and	CCONJ
eurjchem-2386	197	18	this	this	PRON
eurjchem-2386	197	19	indicates	indicate	VERB
eurjchem-2386	197	20	that	that	SCONJ
eurjchem-2386	197	21	4tbnb	4tbnb	PRON
eurjchem-2386	197	22	may	may	AUX
eurjchem-2386	197	23	be	be	AUX
eurjchem-2386	197	24	regarded	regard	VERB
eurjchem-2386	197	25	as	as	ADP
eurjchem-2386	197	26	an	an	DET
eurjchem-2386	197	27	active	active	ADJ
eurjchem-2386	197	28	and	and	CCONJ
eurjchem-2386	197	29	potent	potent	ADJ
eurjchem-2386	197	30	anticancer	anticancer	NOUN
eurjchem-2386	197	31	drug	drug	NOUN
eurjchem-2386	197	32	.	.	PUNCT
eurjchem-2386	198	1	acknowledgements	acknowledgement	NOUN
eurjchem-2386	198	2	rajni	rajni	PROPN
eurjchem-2386	198	3	kant	kant	PROPN
eurjchem-2386	198	4	is	be	AUX
eurjchem-2386	198	5	thankful	thankful	ADJ
eurjchem-2386	198	6	to	to	ADP
eurjchem-2386	198	7	the	the	DET
eurjchem-2386	198	8	university	university	NOUN
eurjchem-2386	198	9	of	of	ADP
eurjchem-2386	198	10	jammu	jammu	PROPN
eurjchem-2386	198	11	for	for	ADP
eurjchem-2386	198	12	funding	funding	NOUN
eurjchem-2386	198	13	under	under	ADP
eurjchem-2386	198	14	the	the	DET
eurjchem-2386	198	15	rashtriya	rashtriya	PROPN
eurjchem-2386	198	16	uchchatar	uchchatar	PROPN
eurjchem-2386	198	17	shiksha	shiksha	PROPN
eurjchem-2386	198	18	abhiyan	abhiyan	PROPN
eurjchem-2386	198	19	(	(	PUNCT
eurjchem-2386	198	20	rusa	rusa	NOUN
eurjchem-2386	198	21	)	)	PUNCT
eurjchem-2386	198	22	2.0	2.0	NUM
eurjchem-2386	198	23	project	project	NOUN
eurjchem-2386	198	24	of	of	ADP
eurjchem-2386	198	25	the	the	DET
eurjchem-2386	198	26	government	government	NOUN
eurjchem-2386	198	27	of	of	ADP
eurjchem-2386	198	28	india	india	PROPN
eurjchem-2386	198	29	.	.	PUNCT
eurjchem-2386	199	1	supporting	support	VERB
eurjchem-2386	199	2	information	information	NOUN
eurjchem-2386	199	3	ccdc-2208826	ccdc-2208826	PROPN
eurjchem-2386	199	4	contains	contain	VERB
eurjchem-2386	199	5	the	the	DET
eurjchem-2386	199	6	supplementary	supplementary	ADJ
eurjchem-2386	199	7	crystallographic	crystallographic	ADJ
eurjchem-2386	199	8	data	datum	NOUN
eurjchem-2386	199	9	for	for	ADP
eurjchem-2386	199	10	this	this	DET
eurjchem-2386	199	11	article	article	NOUN
eurjchem-2386	199	12	.	.	PUNCT
eurjchem-2386	200	1	these	these	DET
eurjchem-2386	200	2	data	datum	NOUN
eurjchem-2386	200	3	can	can	AUX
eurjchem-2386	200	4	be	be	AUX
eurjchem-2386	200	5	obtained	obtain	VERB
eurjchem-2386	200	6	free	free	ADJ
eurjchem-2386	200	7	of	of	ADP
eurjchem-2386	200	8	charge	charge	NOUN
eurjchem-2386	200	9	via	via	ADP
eurjchem-2386	200	10	https://www.ccdc.cam	https://www.ccdc.cam	PROPN
eurjchem-2386	200	11	.	.	PUNCT
eurjchem-2386	201	1	ac.uk/structures/	ac.uk/structures/	PROPN
eurjchem-2386	201	2	,	,	PUNCT
eurjchem-2386	201	3	or	or	CCONJ
eurjchem-2386	201	4	by	by	ADP
eurjchem-2386	201	5	e	e	NOUN
eurjchem-2386	201	6	-	-	ADJ
eurjchem-2386	201	7	mailing	mailing	ADJ
eurjchem-2386	201	8	data_request@ccdc.cam.ac.uk	data_request@ccdc.cam.ac.uk	PROPN
eurjchem-2386	201	9	,	,	PUNCT
eurjchem-2386	201	10	or	or	CCONJ
eurjchem-2386	201	11	by	by	ADP
eurjchem-2386	201	12	contacting	contact	VERB
eurjchem-2386	201	13	the	the	DET
eurjchem-2386	201	14	cambridge	cambridge	PROPN
eurjchem-2386	201	15	crystallographic	crystallographic	PROPN
eurjchem-2386	201	16	data	data	PROPN
eurjchem-2386	201	17	centre	centre	NOUN
eurjchem-2386	201	18	,	,	PUNCT
eurjchem-2386	201	19	12	12	NUM
eurjchem-2386	201	20	union	union	NOUN
eurjchem-2386	201	21	road	road	NOUN
eurjchem-2386	201	22	,	,	PUNCT
eurjchem-2386	201	23	cambridge	cambridge	PROPN
eurjchem-2386	201	24	cb21ez	cb21ez	PROPN
eurjchem-2386	201	25	,	,	PUNCT
eurjchem-2386	201	26	uk	uk	PROPN
eurjchem-2386	201	27	;	;	PUNCT
eurjchem-2386	201	28	fax	fax	NOUN
eurjchem-2386	201	29	:	:	PUNCT
eurjchem-2386	201	30	+44(0)1223	+44(0)1223	PROPN
eurjchem-2386	201	31	-	-	PUNCT
eurjchem-2386	201	32	336033	336033	NUM
eurjchem-2386	201	33	.	.	PUNCT
eurjchem-2386	202	1	disclosure	disclosure	NOUN
eurjchem-2386	202	2	statement	statement	NOUN
eurjchem-2386	202	3	conflict	conflict	NOUN
eurjchem-2386	202	4	of	of	ADP
eurjchem-2386	202	5	interest	interest	NOUN
eurjchem-2386	202	6	:	:	PUNCT
eurjchem-2386	202	7	the	the	DET
eurjchem-2386	202	8	authors	author	NOUN
eurjchem-2386	202	9	declare	declare	VERB
eurjchem-2386	202	10	that	that	SCONJ
eurjchem-2386	202	11	they	they	PRON
eurjchem-2386	202	12	have	have	VERB
eurjchem-2386	202	13	no	no	DET
eurjchem-2386	202	14	conflict	conflict	NOUN
eurjchem-2386	202	15	of	of	ADP
eurjchem-2386	202	16	interest	interest	NOUN
eurjchem-2386	202	17	.	.	PUNCT
eurjchem-2386	203	1	authors	author	NOUN
eurjchem-2386	203	2	’	'	PUNCT
eurjchem-2386	203	3	contributions	contribution	NOUN
eurjchem-2386	203	4	:	:	PUNCT
eurjchem-2386	203	5	all	all	DET
eurjchem-2386	203	6	authors	author	NOUN
eurjchem-2386	203	7	contributed	contribute	VERB
eurjchem-2386	203	8	equally	equally	ADV
eurjchem-2386	203	9	to	to	ADP
eurjchem-2386	203	10	this	this	DET
eurjchem-2386	203	11	work	work	NOUN
eurjchem-2386	203	12	.	.	PUNCT
eurjchem-2386	204	1	ethical	ethical	ADJ
eurjchem-2386	204	2	approval	approval	NOUN
eurjchem-2386	204	3	:	:	PUNCT
eurjchem-2386	205	1	all	all	DET
eurjchem-2386	205	2	ethical	ethical	ADJ
eurjchem-2386	205	3	guidelines	guideline	NOUN
eurjchem-2386	205	4	have	have	AUX
eurjchem-2386	205	5	been	be	AUX
eurjchem-2386	205	6	adhered	adhere	VERB
eurjchem-2386	205	7	to	to	ADP
eurjchem-2386	205	8	.	.	PUNCT
eurjchem-2386	206	1	sample	sample	NOUN
eurjchem-2386	206	2	availability	availability	NOUN
eurjchem-2386	206	3	:	:	PUNCT
eurjchem-2386	206	4	a	a	DET
eurjchem-2386	206	5	sample	sample	NOUN
eurjchem-2386	206	6	of	of	ADP
eurjchem-2386	206	7	the	the	DET
eurjchem-2386	206	8	compound	compound	NOUN
eurjchem-2386	206	9	is	be	AUX
eurjchem-2386	206	10	available	available	ADJ
eurjchem-2386	206	11	from	from	ADP
eurjchem-2386	206	12	the	the	DET
eurjchem-2386	206	13	author	author	NOUN
eurjchem-2386	206	14	.	.	PUNCT
eurjchem-2386	207	1	credit	credit	NOUN
eurjchem-2386	207	2	authorship	authorship	NOUN
eurjchem-2386	207	3	contribution	contribution	NOUN
eurjchem-2386	207	4	statement	statement	NOUN
eurjchem-2386	207	5	conceptualization	conceptualization	NOUN
eurjchem-2386	207	6	:	:	PUNCT
eurjchem-2386	207	7	neha	neha	NOUN
eurjchem-2386	207	8	kumari	kumari	X
eurjchem-2386	207	9	;	;	PUNCT
eurjchem-2386	207	10	methodology	methodology	NOUN
eurjchem-2386	207	11	:	:	PUNCT
eurjchem-2386	207	12	rajni	rajni	PROPN
eurjchem-2386	207	13	kant	kant	PROPN
eurjchem-2386	207	14	,	,	PUNCT
eurjchem-2386	207	15	neha	neha	NOUN
eurjchem-2386	207	16	kumari	kumari	PROPN
eurjchem-2386	207	17	,	,	PUNCT
eurjchem-2386	207	18	ruchika	ruchika	NOUN
eurjchem-2386	207	19	sharma	sharma	PROPN
eurjchem-2386	207	20	;	;	PUNCT
eurjchem-2386	207	21	software	software	NOUN
eurjchem-2386	207	22	:	:	PUNCT
eurjchem-2386	207	23	neha	neha	NOUN
eurjchem-2386	207	24	kumari	kumari	X
eurjchem-2386	207	25	;	;	PUNCT
eurjchem-2386	207	26	synthesis	synthesis	NOUN
eurjchem-2386	207	27	(	(	PUNCT
eurjchem-2386	207	28	ftir	ftir	PROPN
eurjchem-2386	207	29	,	,	PUNCT
eurjchem-2386	207	30	1h	1h	NUM
eurjchem-2386	207	31	nmr	nmr	NOUN
eurjchem-2386	207	32	):	):	PUNCT
eurjchem-2386	207	33	sandeep	sandeep	PROPN
eurjchem-2386	207	34	ashok	ashok	PROPN
eurjchem-2386	207	35	sankpal	sankpal	PROPN
eurjchem-2386	207	36	,	,	PUNCT
eurjchem-2386	207	37	archana	archana	PROPN
eurjchem-2386	207	38	akaram	akaram	PROPN
eurjchem-2386	207	39	yadav	yadav	PROPN
eurjchem-2386	207	40	;	;	PUNCT
eurjchem-2386	207	41	formal	formal	ADJ
eurjchem-2386	207	42	analysis	analysis	NOUN
eurjchem-2386	207	43	:	:	PUNCT
eurjchem-2386	207	44	rajni	rajni	NOUN
eurjchem-2386	207	45	kant	kant	NOUN
eurjchem-2386	207	46	;	;	PUNCT
eurjchem-2386	207	47	investigation	investigation	NOUN
eurjchem-2386	207	48	:	:	PUNCT
eurjchem-2386	207	49	rajni	rajni	PROPN
eurjchem-2386	207	50	kant	kant	PROPN
eurjchem-2386	207	51	;	;	PUNCT
eurjchem-2386	207	52	resources	resource	NOUN
eurjchem-2386	207	53	:	:	PUNCT
eurjchem-2386	207	54	rajni	rajni	PROPN
eurjchem-2386	207	55	kant	kant	PROPN
eurjchem-2386	207	56	;	;	PUNCT
eurjchem-2386	207	57	data	data	NOUN
eurjchem-2386	207	58	curation	curation	NOUN
eurjchem-2386	207	59	(	(	PUNCT
eurjchem-2386	207	60	molecular	molecular	ADJ
eurjchem-2386	207	61	docking	docking	NOUN
eurjchem-2386	207	62	):	):	PUNCT
eurjchem-2386	207	63	saminathan	saminathan	NOUN
eurjchem-2386	207	64	murugavel	murugavel	ADJ
eurjchem-2386	207	65	,	,	PUNCT
eurjchem-2386	207	66	jayakumar	jayakumar	PROPN
eurjchem-2386	207	67	mohan	mohan	PROPN
eurjchem-2386	207	68	raj	raj	PROPN
eurjchem-2386	207	69	;	;	PUNCT
eurjchem-2386	207	70	writing	write	VERB
eurjchem-2386	207	71	original	original	ADJ
eurjchem-2386	207	72	draft	draft	NOUN
eurjchem-2386	207	73	:	:	PUNCT
eurjchem-2386	207	74	rajni	rajni	NOUN
eurjchem-2386	207	75	kant	kant	PROPN
eurjchem-2386	207	76	;	;	PUNCT
eurjchem-2386	207	77	writing	write	VERB
eurjchem-2386	207	78	review	review	NOUN
eurjchem-2386	207	79	and	and	CCONJ
eurjchem-2386	207	80	editing	editing	NOUN
eurjchem-2386	207	81	:	:	PUNCT
eurjchem-2386	207	82	rajni	rajni	NOUN
eurjchem-2386	207	83	kant	kant	NOUN
eurjchem-2386	207	84	;	;	PUNCT
eurjchem-2386	207	85	visualization	visualization	NOUN
eurjchem-2386	207	86	:	:	PUNCT
eurjchem-2386	207	87	rajni	rajni	PROPN
eurjchem-2386	207	88	kant	kant	PROPN
eurjchem-2386	207	89	;	;	PUNCT
eurjchem-2386	207	90	funding	funding	NOUN
eurjchem-2386	207	91	acquisition	acquisition	NOUN
eurjchem-2386	207	92	:	:	PUNCT
eurjchem-2386	207	93	rajni	rajni	PROPN
eurjchem-2386	207	94	kant	kant	PROPN
eurjchem-2386	207	95	;	;	PUNCT
eurjchem-2386	207	96	supervision	supervision	NOUN
eurjchem-2386	207	97	:	:	PUNCT
eurjchem-2386	207	98	rajni	rajni	PROPN
eurjchem-2386	207	99	kant	kant	PROPN
eurjchem-2386	207	100	;	;	PUNCT
eurjchem-2386	207	101	project	project	NOUN
eurjchem-2386	207	102	administration	administration	NOUN
eurjchem-2386	207	103	:	:	PUNCT
eurjchem-2386	208	1	rajni	rajni	PROPN
eurjchem-2386	208	2	kant	kant	PROPN
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eurjchem-2386	209	1	orcid	orcid	PROPN
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eurjchem-2386	209	4	neha	neha	PROPN
eurjchem-2386	209	5	kumari	kumari	PROPN
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eurjchem-2386	209	7	https://orcid.org/0000-0003-4275-1390	https://orcid.org/0000-0003-4275-1390	PROPN
eurjchem-2386	209	8	ruchika	ruchika	PROPN
eurjchem-2386	209	9	sharma	sharma	PROPN
eurjchem-2386	209	10	ruchi18nik@gmail.com	ruchi18nik@gmail.com	X
eurjchem-2386	210	1	https://orcid.org/0000-0002-5698-4067	https://orcid.org/0000-0002-5698-4067	PROPN
eurjchem-2386	210	2	archana	archana	PROPN
eurjchem-2386	210	3	akaram	akaram	PROPN
eurjchem-2386	210	4	yadav	yadav	PROPN
eurjchem-2386	210	5	yadavarchana743@gmail.com	yadavarchana743@gmail.com	PROPN
eurjchem-2386	211	1	https://orcid.org/0000-0003-2126-5967	https://orcid.org/0000-0003-2126-5967	VERB
eurjchem-2386	211	2	sandeep	sandeep	PROPN
eurjchem-2386	211	3	ashok	ashok	PROPN
eurjchem-2386	211	4	sankpal	sankpal	VERB
eurjchem-2386	211	5	sandeeporg1@gmail.com	sandeeporg1@gmail.com	X
eurjchem-2386	211	6	https://orcid.org/0000-0001-8209-5899	https://orcid.org/0000-0001-8209-5899	PROPN
eurjchem-2386	211	7	jayakumar	jayakumar	PROPN
eurjchem-2386	211	8	mohan	mohan	PROPN
eurjchem-2386	211	9	raj	raj	PROPN
eurjchem-2386	211	10	jmohanraj02@gmail.com	jmohanraj02@gmail.com	X
eurjchem-2386	212	1	https://orcid.org/0000-0001-9765-0058	https://orcid.org/0000-0001-9765-0058	PROPN
eurjchem-2386	212	2	saminathan	saminathan	NOUN
eurjchem-2386	212	3	murugavel	murugavel	VERB
eurjchem-2386	212	4	smurugavel27@gmail.com	smurugavel27@gmail.com	X
eurjchem-2386	213	1	https://orcid.org/0000-0002-4626-8104	https://orcid.org/0000-0002-4626-8104	PROPN
eurjchem-2386	213	2	rajni	rajni	PROPN
eurjchem-2386	213	3	kant	kant	PROPN
eurjchem-2386	213	4	rkant.ju@gmail.com	rkant.ju@gmail.com	PROPN
eurjchem-2386	213	5	http://orcid.org/0000-0001-8043-2329	http://orcid.org/0000-0001-8043-2329	PROPN
eurjchem-2386	213	6	references	reference	VERB
eurjchem-2386	213	7	[	[	X
eurjchem-2386	213	8	1	1	NUM
eurjchem-2386	213	9	]	]	PUNCT
eurjchem-2386	213	10	.	.	PUNCT
eurjchem-2386	214	1	jain	jain	PROPN
eurjchem-2386	214	2	,	,	PUNCT
eurjchem-2386	214	3	z.	z.	PROPN
eurjchem-2386	214	4	j.	j.	PROPN
eurjchem-2386	214	5	;	;	PUNCT
eurjchem-2386	214	6	gide	gide	NOUN
eurjchem-2386	214	7	,	,	PUNCT
eurjchem-2386	214	8	p.	p.	NOUN
eurjchem-2386	214	9	s.	s.	PROPN
eurjchem-2386	214	10	;	;	PUNCT
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eurjchem-2386	214	12	,	,	PUNCT
eurjchem-2386	214	13	r.	r.	PROPN
eurjchem-2386	214	14	s.	s.	PROPN
eurjchem-2386	214	15	biphenyls	biphenyls	PROPN
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eurjchem-2386	214	17	their	their	PRON
eurjchem-2386	214	18	derivatives	derivative	NOUN
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eurjchem-2386	214	20	synthetically	synthetically	ADV
eurjchem-2386	214	21	and	and	CCONJ
eurjchem-2386	214	22	pharmacologically	pharmacologically	ADV
eurjchem-2386	214	23	important	important	ADJ
eurjchem-2386	214	24	aromatic	aromatic	ADJ
eurjchem-2386	214	25	structural	structural	ADJ
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eurjchem-2386	214	27	.	.	PUNCT
eurjchem-2386	215	1	arab	arab	PROPN
eurjchem-2386	215	2	.	.	PUNCT
eurjchem-2386	216	1	j.	j.	PROPN
eurjchem-2386	216	2	chem	chem	PROPN
eurjchem-2386	216	3	.	.	PUNCT
eurjchem-2386	217	1	2017	2017	NUM
eurjchem-2386	217	2	,	,	PUNCT
eurjchem-2386	217	3	10	10	NUM
eurjchem-2386	217	4	,	,	PUNCT
eurjchem-2386	217	5	s2051	s2051	ADJ
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eurjchem-2386	217	7	s2066	s2066	PROPN
eurjchem-2386	217	8	.	.	PUNCT
eurjchem-2386	218	1	[	[	X
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eurjchem-2386	218	3	]	]	PUNCT
eurjchem-2386	218	4	.	.	PUNCT
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eurjchem-2386	219	2	,	,	PUNCT
eurjchem-2386	219	3	j.	j.	PROPN
eurjchem-2386	219	4	w.	w.	PROPN
eurjchem-2386	219	5	;	;	PUNCT
eurjchem-2386	219	6	creaven	creaven	ADJ
eurjchem-2386	219	7	,	,	PUNCT
eurjchem-2386	219	8	p.	p.	PROPN
eurjchem-2386	219	9	j.	j.	PROPN
eurjchem-2386	219	10	;	;	PUNCT
eurjchem-2386	219	11	williams	williams	PROPN
eurjchem-2386	219	12	,	,	PUNCT
eurjchem-2386	219	13	r.	r.	PROPN
eurjchem-2386	219	14	t.	t.	PROPN
eurjchem-2386	219	15	the	the	DET
eurjchem-2386	219	16	fluorescence	fluorescence	NOUN
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eurjchem-2386	219	18	some	some	DET
eurjchem-2386	219	19	biphenyl	biphenyl	ADJ
eurjchem-2386	219	20	derivatives	derivative	NOUN
eurjchem-2386	219	21	.	.	PUNCT
eurjchem-2386	220	1	biochem	biochem	PROPN
eurjchem-2386	220	2	.	.	PUNCT
eurjchem-2386	221	1	j.	j.	PROPN
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eurjchem-2386	221	3	,	,	PUNCT
eurjchem-2386	221	4	96	96	NUM
eurjchem-2386	221	5	,	,	PUNCT
eurjchem-2386	221	6	872–878	872–878	NUM
eurjchem-2386	221	7	.	.	PUNCT
eurjchem-2386	222	1	[	[	X
eurjchem-2386	222	2	3	3	NUM
eurjchem-2386	222	3	]	]	PUNCT
eurjchem-2386	222	4	.	.	PUNCT
eurjchem-2386	223	1	yamamura	yamamura	PROPN
eurjchem-2386	223	2	,	,	PUNCT
eurjchem-2386	223	3	k.	k.	PROPN
eurjchem-2386	223	4	;	;	PUNCT
eurjchem-2386	223	5	ono	ono	PROPN
eurjchem-2386	223	6	,	,	PUNCT
eurjchem-2386	223	7	s.	s.	PROPN
eurjchem-2386	223	8	;	;	PUNCT
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eurjchem-2386	223	10	,	,	PUNCT
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eurjchem-2386	223	14	crystals	crystal	NOUN
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eurjchem-2386	223	16	4,4′biphenanthryl	4,4′biphenanthryl	NOUN
eurjchem-2386	223	17	core	core	NOUN
eurjchem-2386	223	18	.	.	PUNCT
eurjchem-2386	224	1	tetrahedron	tetrahedron	PROPN
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eurjchem-2386	224	3	.	.	PUNCT
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eurjchem-2386	224	5	,	,	PUNCT
eurjchem-2386	224	6	29	29	NUM
eurjchem-2386	224	7	,	,	PUNCT
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eurjchem-2386	224	9	.	.	PUNCT
eurjchem-2386	225	1	[	[	X
eurjchem-2386	225	2	4	4	NUM
eurjchem-2386	225	3	]	]	PUNCT
eurjchem-2386	225	4	.	.	PUNCT
eurjchem-2386	226	1	hohnholz	hohnholz	PROPN
eurjchem-2386	226	2	,	,	PUNCT
eurjchem-2386	226	3	d.	d.	PROPN
eurjchem-2386	226	4	;	;	PUNCT
eurjchem-2386	226	5	schweikart	schweikart	PROPN
eurjchem-2386	226	6	,	,	PUNCT
eurjchem-2386	226	7	k.-h	k.-h	PROPN
eurjchem-2386	226	8	.	.	PUNCT
eurjchem-2386	226	9	;	;	PUNCT
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eurjchem-2386	226	16	,	,	PUNCT
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eurjchem-2386	226	22	;	;	PUNCT
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eurjchem-2386	226	24	,	,	PUNCT
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eurjchem-2386	228	2	.	.	PUNCT
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eurjchem-2386	229	2	,	,	PUNCT
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eurjchem-2386	229	4	,	,	PUNCT
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eurjchem-2386	229	6	.	.	PUNCT
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eurjchem-2386	230	4	.	.	PUNCT
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eurjchem-2386	231	2	,	,	PUNCT
eurjchem-2386	231	3	r.	r.	PROPN
eurjchem-2386	231	4	;	;	PUNCT
eurjchem-2386	231	5	zwick	zwick	PROPN
eurjchem-2386	231	6	,	,	PUNCT
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eurjchem-2386	231	8	;	;	PUNCT
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eurjchem-2386	231	31	;	;	PUNCT
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eurjchem-2386	231	48	-	-	PUNCT
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eurjchem-2386	231	61	hdac	hdac	NOUN
eurjchem-2386	231	62	inhibitor	inhibitor	NOUN
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eurjchem-2386	232	2	.	.	PUNCT
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eurjchem-2386	234	2	,	,	PUNCT
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eurjchem-2386	234	4	,	,	PUNCT
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eurjchem-2386	234	6	.	.	PUNCT
eurjchem-2386	235	1	[	[	X
eurjchem-2386	235	2	6	6	NUM
eurjchem-2386	235	3	]	]	PUNCT
eurjchem-2386	235	4	.	.	PUNCT
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eurjchem-2386	236	2	,	,	PUNCT
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eurjchem-2386	237	24	synthesis	synthesis	NOUN
eurjchem-2386	237	25	and	and	CCONJ
eurjchem-2386	237	26	anti	anti	ADJ
eurjchem-2386	237	27	-	-	ADJ
eurjchem-2386	237	28	diabetic	diabetic	ADJ
eurjchem-2386	237	29	activity	activity	NOUN
eurjchem-2386	237	30	of	of	ADP
eurjchem-2386	237	31	novel	novel	ADJ
eurjchem-2386	237	32	biphenylsulfonamides	biphenylsulfonamide	NOUN
eurjchem-2386	237	33	as	as	ADP
eurjchem-2386	237	34	glucagon	glucagon	NOUN
eurjchem-2386	237	35	receptor	receptor	NOUN
eurjchem-2386	237	36	antagonists	antagonist	NOUN
eurjchem-2386	237	37	.	.	PUNCT
eurjchem-2386	238	1	chem	chem	NOUN
eurjchem-2386	238	2	.	.	PUNCT
eurjchem-2386	239	1	biol	biol	PROPN
eurjchem-2386	239	2	.	.	PUNCT
eurjchem-2386	240	1	drug	drug	PROPN
eurjchem-2386	240	2	des	des	PROPN
eurjchem-2386	240	3	.	.	PROPN
eurjchem-2386	240	4	2021	2021	NUM
eurjchem-2386	240	5	,	,	PUNCT
eurjchem-2386	240	6	98	98	NUM
eurjchem-2386	240	7	,	,	PUNCT
eurjchem-2386	240	8	733–750	733–750	NUM
eurjchem-2386	240	9	.	.	PUNCT
eurjchem-2386	241	1	[	[	X
eurjchem-2386	241	2	7	7	NUM
eurjchem-2386	241	3	]	]	PUNCT
eurjchem-2386	241	4	.	.	PUNCT
eurjchem-2386	241	5	pisano	pisano	PROPN
eurjchem-2386	241	6	,	,	PUNCT
eurjchem-2386	241	7	m.	m.	NOUN
eurjchem-2386	241	8	;	;	PUNCT
eurjchem-2386	241	9	dettori	dettori	PROPN
eurjchem-2386	241	10	,	,	PUNCT
eurjchem-2386	241	11	m.	m.	NOUN
eurjchem-2386	241	12	a.	a.	PROPN
eurjchem-2386	241	13	;	;	PUNCT
eurjchem-2386	241	14	fabbri	fabbri	NOUN
eurjchem-2386	241	15	,	,	PUNCT
eurjchem-2386	241	16	d.	d.	PROPN
eurjchem-2386	241	17	;	;	PUNCT
eurjchem-2386	241	18	delogu	delogu	PROPN
eurjchem-2386	241	19	,	,	PUNCT
eurjchem-2386	241	20	g.	g.	PROPN
eurjchem-2386	241	21	;	;	PUNCT
eurjchem-2386	241	22	palmieri	palmieri	PROPN
eurjchem-2386	241	23	,	,	PUNCT
eurjchem-2386	241	24	g.	g.	PROPN
eurjchem-2386	241	25	;	;	PUNCT
eurjchem-2386	241	26	rozzo	rozzo	NOUN
eurjchem-2386	241	27	,	,	PUNCT
eurjchem-2386	241	28	c.	c.	NOUN
eurjchem-2386	241	29	anticancer	anticancer	NOUN
eurjchem-2386	241	30	activity	activity	NOUN
eurjchem-2386	241	31	of	of	ADP
eurjchem-2386	241	32	two	two	NUM
eurjchem-2386	241	33	novel	novel	ADJ
eurjchem-2386	241	34	hydroxylated	hydroxylate	VERB
eurjchem-2386	241	35	biphenyl	biphenyl	NOUN
eurjchem-2386	241	36	compounds	compound	NOUN
eurjchem-2386	241	37	toward	toward	ADP
eurjchem-2386	241	38	malignant	malignant	ADJ
eurjchem-2386	241	39	melanoma	melanoma	NOUN
eurjchem-2386	241	40	cells	cell	NOUN
eurjchem-2386	241	41	.	.	PUNCT
eurjchem-2386	242	1	int	int	NOUN
eurjchem-2386	242	2	.	.	PUNCT
eurjchem-2386	243	1	j.	j.	PROPN
eurjchem-2386	243	2	mol	mol	PROPN
eurjchem-2386	243	3	.	.	PUNCT
eurjchem-2386	244	1	sci	sci	PROPN
eurjchem-2386	244	2	.	.	PROPN
eurjchem-2386	244	3	2021	2021	NUM
eurjchem-2386	244	4	,	,	PUNCT
eurjchem-2386	244	5	22	22	NUM
eurjchem-2386	244	6	,	,	PUNCT
eurjchem-2386	244	7	5636	5636	NUM
eurjchem-2386	244	8	.	.	PUNCT
eurjchem-2386	245	1	[	[	X
eurjchem-2386	245	2	8	8	NUM
eurjchem-2386	245	3	]	]	PUNCT
eurjchem-2386	245	4	.	.	PUNCT
eurjchem-2386	246	1	zhao	zhao	PROPN
eurjchem-2386	246	2	,	,	PUNCT
eurjchem-2386	246	3	d.	d.	PROPN
eurjchem-2386	246	4	;	;	PUNCT
eurjchem-2386	246	5	zhao	zhao	PROPN
eurjchem-2386	246	6	,	,	PUNCT
eurjchem-2386	246	7	s.	s.	PROPN
eurjchem-2386	246	8	;	;	PUNCT
eurjchem-2386	246	9	zhao	zhao	PROPN
eurjchem-2386	246	10	,	,	PUNCT
eurjchem-2386	246	11	l.	l.	PROPN
eurjchem-2386	246	12	;	;	PUNCT
eurjchem-2386	246	13	zhang	zhang	PROPN
eurjchem-2386	246	14	,	,	PUNCT
eurjchem-2386	246	15	x.	x.	PROPN
eurjchem-2386	246	16	;	;	PUNCT
eurjchem-2386	246	17	wei	wei	PROPN
eurjchem-2386	246	18	,	,	PUNCT
eurjchem-2386	246	19	p.	p.	PROPN
eurjchem-2386	246	20	;	;	PUNCT
eurjchem-2386	246	21	liu	liu	PROPN
eurjchem-2386	246	22	,	,	PUNCT
eurjchem-2386	246	23	c.	c.	PROPN
eurjchem-2386	246	24	;	;	PUNCT
eurjchem-2386	246	25	hao	hao	PROPN
eurjchem-2386	246	26	,	,	PUNCT
eurjchem-2386	246	27	c.	c.	PROPN
eurjchem-2386	246	28	;	;	PUNCT
eurjchem-2386	246	29	sun	sun	PROPN
eurjchem-2386	246	30	,	,	PUNCT
eurjchem-2386	246	31	b.	b.	PROPN
eurjchem-2386	246	32	;	;	PUNCT
eurjchem-2386	246	33	su	su	PROPN
eurjchem-2386	246	34	,	,	PUNCT
eurjchem-2386	246	35	x.	x.	PROPN
eurjchem-2386	246	36	;	;	PUNCT
eurjchem-2386	246	37	cheng	cheng	PROPN
eurjchem-2386	246	38	,	,	PUNCT
eurjchem-2386	246	39	m.	m.	NOUN
eurjchem-2386	246	40	discovery	discovery	NOUN
eurjchem-2386	246	41	of	of	ADP
eurjchem-2386	246	42	biphenyl	biphenyl	NOUN
eurjchem-2386	246	43	imidazole	imidazole	NOUN
eurjchem-2386	246	44	derivatives	derivative	NOUN
eurjchem-2386	246	45	as	as	ADP
eurjchem-2386	246	46	potent	potent	ADJ
eurjchem-2386	246	47	antifungal	antifungal	ADJ
eurjchem-2386	246	48	agents	agent	NOUN
eurjchem-2386	246	49	:	:	PUNCT
eurjchem-2386	246	50	design	design	NOUN
eurjchem-2386	246	51	,	,	PUNCT
eurjchem-2386	246	52	synthesis	synthesis	NOUN
eurjchem-2386	246	53	,	,	PUNCT
eurjchem-2386	246	54	and	and	CCONJ
eurjchem-2386	246	55	structure	structure	NOUN
eurjchem-2386	246	56	-	-	PUNCT
eurjchem-2386	246	57	activity	activity	NOUN
eurjchem-2386	246	58	relationship	relationship	NOUN
eurjchem-2386	246	59	studies	study	NOUN
eurjchem-2386	246	60	.	.	PUNCT
eurjchem-2386	247	1	bioorg	bioorg	PROPN
eurjchem-2386	247	2	.	.	PUNCT
eurjchem-2386	248	1	med	med	PROPN
eurjchem-2386	248	2	.	.	PROPN
eurjchem-2386	248	3	chem	chem	PROPN
eurjchem-2386	248	4	.	.	PUNCT
eurjchem-2386	249	1	2017	2017	NUM
eurjchem-2386	249	2	,	,	PUNCT
eurjchem-2386	249	3	25	25	NUM
eurjchem-2386	249	4	,	,	PUNCT
eurjchem-2386	249	5	750–758	750–758	NUM
eurjchem-2386	249	6	.	.	PUNCT
eurjchem-2386	250	1	[	[	X
eurjchem-2386	250	2	9	9	NUM
eurjchem-2386	250	3	]	]	PUNCT
eurjchem-2386	250	4	.	.	PUNCT
eurjchem-2386	251	1	deep	deep	ADJ
eurjchem-2386	251	2	,	,	PUNCT
eurjchem-2386	251	3	a.	a.	NOUN
eurjchem-2386	251	4	;	;	PUNCT
eurjchem-2386	251	5	jain	jain	PROPN
eurjchem-2386	251	6	,	,	PUNCT
eurjchem-2386	251	7	s.	s.	PROPN
eurjchem-2386	251	8	;	;	PUNCT
eurjchem-2386	251	9	sharma	sharma	PROPN
eurjchem-2386	251	10	,	,	PUNCT
eurjchem-2386	251	11	p.	p.	NOUN
eurjchem-2386	251	12	c.	c.	PROPN
eurjchem-2386	251	13	synthesis	synthesis	NOUN
eurjchem-2386	251	14	and	and	CCONJ
eurjchem-2386	251	15	anti	anti	ADJ
eurjchem-2386	251	16	-	-	ADJ
eurjchem-2386	251	17	inflammatory	inflammatory	ADJ
eurjchem-2386	251	18	activity	activity	NOUN
eurjchem-2386	251	19	of	of	ADP
eurjchem-2386	251	20	some	some	DET
eurjchem-2386	251	21	novel	novel	ADJ
eurjchem-2386	251	22	biphenyl-4	biphenyl-4	NOUN
eurjchem-2386	251	23	-	-	PUNCT
eurjchem-2386	251	24	carboxylic	carboxylic	NOUN
eurjchem-2386	251	25	acid	acid	NOUN
eurjchem-2386	251	26	5-(arylidene)-2(aryl)-4	5-(arylidene)-2(aryl)-4	PROPN
eurjchem-2386	251	27	-	-	PUNCT
eurjchem-2386	251	28	oxothiazolidin-3	oxothiazolidin-3	NUM
eurjchem-2386	251	29	-	-	PUNCT
eurjchem-2386	251	30	yl	yl	NOUN
eurjchem-2386	251	31	amides	amide	NOUN
eurjchem-2386	251	32	.	.	PUNCT
eurjchem-2386	252	1	acta	acta	PROPN
eurjchem-2386	252	2	pol	pol	PROPN
eurjchem-2386	252	3	.	.	PUNCT
eurjchem-2386	253	1	pharm	pharm	PROPN
eurjchem-2386	253	2	.	.	PUNCT
eurjchem-2386	254	1	2010	2010	NUM
eurjchem-2386	254	2	,	,	PUNCT
eurjchem-2386	254	3	67	67	NUM
eurjchem-2386	254	4	,	,	PUNCT
eurjchem-2386	254	5	63–67	63–67	NUM
eurjchem-2386	254	6	.	.	PUNCT
eurjchem-2386	255	1	[	[	X
eurjchem-2386	255	2	10	10	NUM
eurjchem-2386	255	3	]	]	PUNCT
eurjchem-2386	255	4	.	.	PUNCT
eurjchem-2386	256	1	morawska	morawska	PROPN
eurjchem-2386	256	2	,	,	PUNCT
eurjchem-2386	256	3	k.	k.	PROPN
eurjchem-2386	256	4	;	;	PUNCT
eurjchem-2386	256	5	jedlińska	jedlińska	PROPN
eurjchem-2386	256	6	,	,	PUNCT
eurjchem-2386	256	7	k.	k.	PROPN
eurjchem-2386	256	8	;	;	PUNCT
eurjchem-2386	256	9	smarzewska	smarzewska	PROPN
eurjchem-2386	256	10	,	,	PUNCT
eurjchem-2386	256	11	s.	s.	PROPN
eurjchem-2386	256	12	;	;	PUNCT
eurjchem-2386	256	13	metelka	metelka	PROPN
eurjchem-2386	256	14	,	,	PUNCT
eurjchem-2386	256	15	r.	r.	PROPN
eurjchem-2386	256	16	;	;	PUNCT
eurjchem-2386	256	17	ciesielski	ciesielski	NOUN
eurjchem-2386	256	18	,	,	PUNCT
eurjchem-2386	256	19	w.	w.	PROPN
eurjchem-2386	256	20	;	;	PUNCT
eurjchem-2386	256	21	guziejewski	guziejewski	PROPN
eurjchem-2386	256	22	,	,	PUNCT
eurjchem-2386	256	23	d.	d.	NOUN
eurjchem-2386	256	24	analysis	analysis	NOUN
eurjchem-2386	256	25	and	and	CCONJ
eurjchem-2386	256	26	dna	dna	NOUN
eurjchem-2386	256	27	interaction	interaction	NOUN
eurjchem-2386	256	28	of	of	ADP
eurjchem-2386	256	29	the	the	DET
eurjchem-2386	256	30	profluralin	profluralin	ADJ
eurjchem-2386	256	31	herbicide	herbicide	NOUN
eurjchem-2386	256	32	.	.	PUNCT
eurjchem-2386	257	1	environ	environ	PROPN
eurjchem-2386	257	2	.	.	PUNCT
eurjchem-2386	257	3	chem	chem	PROPN
eurjchem-2386	257	4	.	.	PUNCT
eurjchem-2386	258	1	lett	lett	PROPN
eurjchem-2386	258	2	.	.	PROPN
eurjchem-2386	259	1	2019	2019	NUM
eurjchem-2386	259	2	,	,	PUNCT
eurjchem-2386	259	3	17	17	NUM
eurjchem-2386	259	4	,	,	PUNCT
eurjchem-2386	259	5	1359–1365	1359–1365	NUM
eurjchem-2386	259	6	.	.	PUNCT
eurjchem-2386	260	1	[	[	X
eurjchem-2386	260	2	11	11	NUM
eurjchem-2386	260	3	]	]	PUNCT
eurjchem-2386	260	4	.	.	PUNCT
eurjchem-2386	261	1	ghatge	ghatge	PROPN
eurjchem-2386	261	2	,	,	PUNCT
eurjchem-2386	261	3	s.	s.	PROPN
eurjchem-2386	261	4	;	;	PUNCT
eurjchem-2386	261	5	yang	yang	PROPN
eurjchem-2386	261	6	,	,	PUNCT
eurjchem-2386	261	7	y.	y.	PROPN
eurjchem-2386	261	8	;	;	PUNCT
eurjchem-2386	261	9	moon	moon	PROPN
eurjchem-2386	261	10	,	,	PUNCT
eurjchem-2386	261	11	s.	s.	PROPN
eurjchem-2386	261	12	;	;	PUNCT
eurjchem-2386	261	13	song	song	NOUN
eurjchem-2386	261	14	,	,	PUNCT
eurjchem-2386	261	15	w.-y	w.-y	NOUN
eurjchem-2386	261	16	.	.	PUNCT
eurjchem-2386	261	17	;	;	PUNCT
eurjchem-2386	262	1	kim	kim	PROPN
eurjchem-2386	262	2	,	,	PUNCT
eurjchem-2386	262	3	t.-y	t.-y	NOUN
eurjchem-2386	262	4	.	.	PUNCT
eurjchem-2386	262	5	;	;	PUNCT
eurjchem-2386	262	6	liu	liu	PROPN
eurjchem-2386	262	7	,	,	PUNCT
eurjchem-2386	262	8	k.-h	k.-h	PROPN
eurjchem-2386	262	9	.	.	PUNCT
eurjchem-2386	262	10	;	;	PUNCT
eurjchem-2386	262	11	hur	hur	PROPN
eurjchem-2386	262	12	,	,	PUNCT
eurjchem-2386	262	13	h.g	h.g	PROPN
eurjchem-2386	262	14	.	.	PUNCT
eurjchem-2386	263	1	a	a	DET
eurjchem-2386	263	2	novel	novel	ADJ
eurjchem-2386	263	3	pathway	pathway	NOUN
eurjchem-2386	263	4	for	for	ADP
eurjchem-2386	263	5	initial	initial	ADJ
eurjchem-2386	263	6	biotransformation	biotransformation	NOUN
eurjchem-2386	263	7	of	of	ADP
eurjchem-2386	263	8	dinitroaniline	dinitroaniline	NOUN
eurjchem-2386	263	9	herbicide	herbicide	NOUN
eurjchem-2386	263	10	butralin	butralin	NOUN
eurjchem-2386	263	11	from	from	ADP
eurjchem-2386	263	12	a	a	DET
eurjchem-2386	263	13	newly	newly	ADV
eurjchem-2386	263	14	isolated	isolate	VERB
eurjchem-2386	263	15	bacterium	bacterium	NOUN
eurjchem-2386	263	16	sphingopyxis	sphingopyxi	VERB
eurjchem-2386	263	17	sp	sp	NOUN
eurjchem-2386	263	18	.	.	PROPN
eurjchem-2386	263	19	strain	strain	PROPN
eurjchem-2386	263	20	hmh	hmh	PROPN
eurjchem-2386	263	21	.	.	PUNCT
eurjchem-2386	264	1	j.	j.	PROPN
eurjchem-2386	264	2	hazard	hazard	PROPN
eurjchem-2386	264	3	.	.	PUNCT
eurjchem-2386	265	1	mater	mater	NOUN
eurjchem-2386	265	2	.	.	PUNCT
eurjchem-2386	265	3	2021	2021	NUM
eurjchem-2386	265	4	,	,	PUNCT
eurjchem-2386	265	5	402	402	NUM
eurjchem-2386	265	6	,	,	PUNCT
eurjchem-2386	265	7	123510	123510	NUM
eurjchem-2386	265	8	.	.	PUNCT
eurjchem-2386	266	1	[	[	X
eurjchem-2386	266	2	12	12	NUM
eurjchem-2386	266	3	]	]	PUNCT
eurjchem-2386	266	4	.	.	PUNCT
eurjchem-2386	267	1	tavera	tavera	NOUN
eurjchem-2386	267	2	-	-	PUNCT
eurjchem-2386	267	3	hernández	hernández	PROPN
eurjchem-2386	267	4	,	,	PUNCT
eurjchem-2386	267	5	r.	r.	PROPN
eurjchem-2386	267	6	;	;	PUNCT
eurjchem-2386	267	7	jiménez	jiménez	PROPN
eurjchem-2386	267	8	-	-	PUNCT
eurjchem-2386	267	9	estrada	estrada	PROPN
eurjchem-2386	267	10	,	,	PUNCT
eurjchem-2386	267	11	m.	m.	NOUN
eurjchem-2386	267	12	;	;	PUNCT
eurjchem-2386	267	13	alvarado	alvarado	PROPN
eurjchem-2386	267	14	-	-	PUNCT
eurjchem-2386	267	15	sansininea	sansininea	PROPN
eurjchem-2386	267	16	,	,	PUNCT
eurjchem-2386	267	17	j.	j.	PROPN
eurjchem-2386	267	18	j.	j.	PROPN
eurjchem-2386	267	19	;	;	PUNCT
eurjchem-2386	267	20	nieto	nieto	PROPN
eurjchem-2386	267	21	-	-	PUNCT
eurjchem-2386	267	22	camacho	camacho	PROPN
eurjchem-2386	267	23	,	,	PUNCT
eurjchem-2386	267	24	a.	a.	NOUN
eurjchem-2386	267	25	;	;	PUNCT
eurjchem-2386	267	26	lópez	lópez	PROPN
eurjchem-2386	267	27	-	-	PUNCT
eurjchem-2386	267	28	muñoz	muñoz	PROPN
eurjchem-2386	267	29	,	,	PUNCT
eurjchem-2386	267	30	h.	h.	PROPN
eurjchem-2386	267	31	;	;	PUNCT
eurjchem-2386	267	32	sánchez	sánchez	NOUN
eurjchem-2386	267	33	-	-	PUNCT
eurjchem-2386	267	34	sánchez	sánchez	PROPN
eurjchem-2386	267	35	,	,	PUNCT
eurjchem-2386	267	36	l.	l.	PROPN
eurjchem-2386	267	37	;	;	PUNCT
eurjchem-2386	267	38	escobar	escobar	PROPN
eurjchem-2386	267	39	,	,	PUNCT
eurjchem-2386	267	40	m.	m.	NOUN
eurjchem-2386	267	41	l.	l.	PROPN
eurjchem-2386	267	42	synthesis	synthesis	NOUN
eurjchem-2386	267	43	of	of	ADP
eurjchem-2386	267	44	chrysin	chrysin	NOUN
eurjchem-2386	267	45	,	,	PUNCT
eurjchem-2386	267	46	quercetin	quercetin	NOUN
eurjchem-2386	267	47	and	and	CCONJ
eurjchem-2386	267	48	naringin	naringin	NOUN
eurjchem-2386	267	49	nitroderivatives	nitroderivative	NOUN
eurjchem-2386	267	50	:	:	PUNCT
eurjchem-2386	267	51	antiproliferative	antiproliferative	ADJ
eurjchem-2386	267	52	,	,	PUNCT
eurjchem-2386	267	53	anti	anti	ADJ
eurjchem-2386	267	54	-	-	ADJ
eurjchem-2386	267	55	inflammatory	inflammatory	ADJ
eurjchem-2386	267	56	and	and	CCONJ
eurjchem-2386	267	57	antioxidant	antioxidant	ADJ
eurjchem-2386	267	58	activity	activity	NOUN
eurjchem-2386	267	59	.	.	PUNCT
eurjchem-2386	268	1	lett	lett	PROPN
eurjchem-2386	268	2	.	.	PUNCT
eurjchem-2386	268	3	drug	drug	PROPN
eurjchem-2386	268	4	des	des	PROPN
eurjchem-2386	268	5	.	.	PROPN
eurjchem-2386	268	6	discov	discov	PROPN
eurjchem-2386	268	7	.	.	PUNCT
eurjchem-2386	269	1	2021	2021	NUM
eurjchem-2386	269	2	,	,	PUNCT
eurjchem-2386	269	3	18	18	NUM
eurjchem-2386	269	4	,	,	PUNCT
eurjchem-2386	269	5	795–805	795–805	NUM
eurjchem-2386	269	6	.	.	PUNCT
eurjchem-2386	270	1	[	[	X
eurjchem-2386	270	2	13	13	NUM
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eurjchem-2386	273	3	.	.	PUNCT
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eurjchem-2386	275	4	.	.	PUNCT
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eurjchem-2386	277	1	j.	j.	PROPN
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eurjchem-2386	277	3	.	.	PUNCT
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eurjchem-2386	278	2	,	,	PUNCT
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eurjchem-2386	278	4	,	,	PUNCT
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eurjchem-2386	278	6	.	.	PUNCT
eurjchem-2386	279	1	[	[	X
eurjchem-2386	279	2	15	15	NUM
eurjchem-2386	279	3	]	]	PUNCT
eurjchem-2386	279	4	.	.	PUNCT
eurjchem-2386	280	1	rice	rice	NOUN
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eurjchem-2386	280	5	;	;	PUNCT
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eurjchem-2386	281	5	,	,	PUNCT
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eurjchem-2386	282	1	[	[	X
eurjchem-2386	282	2	16	16	NUM
eurjchem-2386	282	3	]	]	PUNCT
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eurjchem-2386	282	9	;	;	PUNCT
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eurjchem-2386	294	30	–	–	PUNCT
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eurjchem-2386	294	72	.	.	PUNCT
eurjchem-2386	295	1	j.	j.	PROPN
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eurjchem-2386	295	5	.	.	PUNCT
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eurjchem-2386	296	2	,	,	PUNCT
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eurjchem-2386	296	4	,	,	PUNCT
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eurjchem-2386	296	6	.	.	PUNCT
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eurjchem-2386	299	1	p.	p.	PROPN
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eurjchem-2386	300	12	.	.	PUNCT
eurjchem-2386	301	1	j.	j.	PROPN
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eurjchem-2386	301	5	.	.	PUNCT
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eurjchem-2386	302	2	,	,	PUNCT
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eurjchem-2386	302	4	,	,	PUNCT
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eurjchem-2386	302	6	.	.	PUNCT
eurjchem-2386	303	1	[	[	X
eurjchem-2386	303	2	20	20	NUM
eurjchem-2386	303	3	]	]	PUNCT
eurjchem-2386	303	4	.	.	PUNCT
eurjchem-2386	304	1	hok	hok	PROPN
eurjchem-2386	304	2	,	,	PUNCT
eurjchem-2386	304	3	l.	l.	PROPN
eurjchem-2386	304	4	;	;	PUNCT
eurjchem-2386	304	5	božičević	božičević	PROPN
eurjchem-2386	304	6	,	,	PUNCT
eurjchem-2386	304	7	l.	l.	PROPN
eurjchem-2386	304	8	;	;	PUNCT
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eurjchem-2386	304	10	,	,	PUNCT
eurjchem-2386	304	11	h.	h.	PROPN
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eurjchem-2386	304	14	,	,	PUNCT
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eurjchem-2386	304	28	.	.	PUNCT
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eurjchem-2386	305	10	.	.	PUNCT
eurjchem-2386	306	1	org	org	PROPN
eurjchem-2386	306	2	.	.	PUNCT
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eurjchem-2386	306	4	.	.	PUNCT
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eurjchem-2386	307	2	.	.	PUNCT
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eurjchem-2386	308	2	,	,	PUNCT
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eurjchem-2386	308	4	,	,	PUNCT
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eurjchem-2386	308	6	–	–	PUNCT
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eurjchem-2386	308	8	.	.	PUNCT
eurjchem-2386	309	1	[	[	X
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eurjchem-2386	309	4	.	.	PUNCT
eurjchem-2386	310	1	ganjali	ganjali	PROPN
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eurjchem-2386	310	12	(	(	PUNCT
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eurjchem-2386	310	20	:	:	PUNCT
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eurjchem-2386	311	1	j.	j.	PROPN
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eurjchem-2386	311	7	.	.	PROPN
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eurjchem-2386	312	2	,	,	PUNCT
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eurjchem-2386	312	4	,	,	PUNCT
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eurjchem-2386	312	6	.	.	PUNCT
eurjchem-2386	313	1	[	[	X
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eurjchem-2386	313	4	.	.	PUNCT
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eurjchem-2386	314	5	;	;	PUNCT
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eurjchem-2386	316	2	,	,	PUNCT
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eurjchem-2386	316	4	,	,	PUNCT
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eurjchem-2386	316	6	.	.	PUNCT
eurjchem-2386	317	1	[	[	X
eurjchem-2386	317	2	23	23	NUM
eurjchem-2386	317	3	]	]	PUNCT
eurjchem-2386	317	4	.	.	PUNCT
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eurjchem-2386	318	2	,	,	PUNCT
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eurjchem-2386	318	5	;	;	PUNCT
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eurjchem-2386	321	2	,	,	PUNCT
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eurjchem-2386	322	14	.	.	PUNCT
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eurjchem-2386	324	1	a	a	DET
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eurjchem-2386	325	12	-	-	PUNCT
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eurjchem-2386	328	8	–	–	PUNCT
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eurjchem-2386	329	1	[	[	X
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eurjchem-2386	329	4	.	.	PUNCT
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eurjchem-2386	330	26	:	:	PUNCT
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eurjchem-2386	336	1	d	d	X
eurjchem-2386	336	2	biol	biol	PROPN
eurjchem-2386	336	3	.	.	PUNCT
eurjchem-2386	337	1	crystallogr	crystallogr	PROPN
eurjchem-2386	337	2	.	.	PUNCT
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eurjchem-2386	338	2	,	,	PUNCT
eurjchem-2386	338	3	65	65	NUM
eurjchem-2386	338	4	,	,	PUNCT
eurjchem-2386	338	5	148–155	148–155	NUM
eurjchem-2386	338	6	.	.	PUNCT
eurjchem-2386	339	1	[	[	X
eurjchem-2386	339	2	28	28	NUM
eurjchem-2386	339	3	]	]	PUNCT
eurjchem-2386	339	4	.	.	PUNCT
eurjchem-2386	340	1	nardelli	nardelli	PROPN
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eurjchem-2386	340	5	:	:	PUNCT
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eurjchem-2386	340	10	routines	routine	NOUN
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eurjchem-2386	340	15	parameters	parameter	NOUN
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eurjchem-2386	340	19	crystal	crystal	NOUN
eurjchem-2386	340	20	structure	structure	NOUN
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eurjchem-2386	340	22	.	.	PUNCT
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eurjchem-2386	341	2	.	.	PUNCT
eurjchem-2386	342	1	chem	chem	NOUN
eurjchem-2386	342	2	.	.	PUNCT
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eurjchem-2386	343	2	,	,	PUNCT
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eurjchem-2386	343	4	,	,	PUNCT
eurjchem-2386	343	5	95–98	95–98	NUM
eurjchem-2386	343	6	.	.	PUNCT
eurjchem-2386	344	1	[	[	X
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eurjchem-2386	344	3	]	]	PUNCT
eurjchem-2386	344	4	.	.	PUNCT
eurjchem-2386	344	5	macrae	macrae	PROPN
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eurjchem-2386	344	7	c.	c.	PROPN
eurjchem-2386	344	8	f.	f.	PROPN
eurjchem-2386	344	9	;	;	PUNCT
eurjchem-2386	344	10	bruno	bruno	PROPN
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eurjchem-2386	344	15	chisholm	chisholm	PROPN
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eurjchem-2386	344	17	j.	j.	PROPN
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eurjchem-2386	344	19	;	;	PUNCT
eurjchem-2386	344	20	edgington	edgington	PROPN
eurjchem-2386	344	21	,	,	PUNCT
eurjchem-2386	344	22	p.	p.	PROPN
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eurjchem-2386	344	24	;	;	PUNCT
eurjchem-2386	344	25	mccabe	mccabe	PROPN
eurjchem-2386	344	26	,	,	PUNCT
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eurjchem-2386	344	28	;	;	PUNCT
eurjchem-2386	344	29	pidcock	pidcock	PROPN
eurjchem-2386	344	30	,	,	PUNCT
eurjchem-2386	344	31	e.	e.	PROPN
eurjchem-2386	344	32	;	;	PUNCT
eurjchem-2386	344	33	rodriguez	rodriguez	NOUN
eurjchem-2386	344	34	-	-	PUNCT
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eurjchem-2386	344	36	,	,	PUNCT
eurjchem-2386	344	37	l.	l.	PROPN
eurjchem-2386	344	38	;	;	PUNCT
eurjchem-2386	344	39	taylor	taylor	PROPN
eurjchem-2386	344	40	,	,	PUNCT
eurjchem-2386	344	41	r.	r.	PROPN
eurjchem-2386	344	42	;	;	PUNCT
eurjchem-2386	344	43	van	van	PROPN
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eurjchem-2386	344	46	,	,	PUNCT
eurjchem-2386	344	47	j.	j.	PROPN
eurjchem-2386	344	48	;	;	PUNCT
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eurjchem-2386	344	52	a.	a.	PROPN
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eurjchem-2386	344	54	csd	csd	PROPN
eurjchem-2386	344	55	2.0	2.0	NUM
eurjchem-2386	344	56	–	–	PUNCT
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eurjchem-2386	344	65	crystal	crystal	NOUN
eurjchem-2386	344	66	structures	structure	NOUN
eurjchem-2386	344	67	.	.	PUNCT
eurjchem-2386	345	1	j.	j.	PROPN
eurjchem-2386	345	2	appl	appl	PROPN
eurjchem-2386	345	3	.	.	PROPN
eurjchem-2386	345	4	crystallogr	crystallogr	PROPN
eurjchem-2386	345	5	.	.	PUNCT
eurjchem-2386	346	1	2008	2008	NUM
eurjchem-2386	346	2	,	,	PUNCT
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eurjchem-2386	346	4	,	,	PUNCT
eurjchem-2386	346	5	466	466	NUM
eurjchem-2386	346	6	–	–	PUNCT
eurjchem-2386	346	7	470	470	NUM
eurjchem-2386	346	8	.	.	PUNCT
eurjchem-2386	347	1	[	[	X
eurjchem-2386	347	2	30	30	NUM
eurjchem-2386	347	3	]	]	PUNCT
eurjchem-2386	347	4	.	.	PUNCT
eurjchem-2386	348	1	lee	lee	PROPN
eurjchem-2386	348	2	,	,	PUNCT
eurjchem-2386	348	3	c.	c.	PROPN
eurjchem-2386	348	4	;	;	PUNCT
eurjchem-2386	348	5	yang	yang	PROPN
eurjchem-2386	348	6	,	,	PUNCT
eurjchem-2386	348	7	w.	w.	PROPN
eurjchem-2386	348	8	;	;	PUNCT
eurjchem-2386	348	9	parr	parr	PROPN
eurjchem-2386	348	10	,	,	PUNCT
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eurjchem-2386	348	20	-	-	PUNCT
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eurjchem-2386	348	22	formula	formula	NOUN
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eurjchem-2386	348	30	.	.	PUNCT
eurjchem-2386	349	1	phys	phy	NOUN
eurjchem-2386	349	2	.	.	PUNCT
eurjchem-2386	350	1	rev	rev	PROPN
eurjchem-2386	350	2	.	.	PROPN
eurjchem-2386	350	3	b	b	PROPN
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eurjchem-2386	350	5	.	.	PUNCT
eurjchem-2386	351	1	matter	matter	PROPN
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eurjchem-2386	351	3	,	,	PUNCT
eurjchem-2386	351	4	37	37	NUM
eurjchem-2386	351	5	,	,	PUNCT
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eurjchem-2386	351	7	.	.	PUNCT
eurjchem-2386	352	1	[	[	X
eurjchem-2386	352	2	31	31	NUM
eurjchem-2386	352	3	]	]	PUNCT
eurjchem-2386	352	4	.	.	PUNCT
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eurjchem-2386	352	7	m.	m.	NOUN
eurjchem-2386	352	8	j.	j.	PROPN
eurjchem-2386	352	9	;	;	PUNCT
eurjchem-2386	352	10	trucks	truck	NOUN
eurjchem-2386	352	11	,	,	PUNCT
eurjchem-2386	352	12	g.	g.	PROPN
eurjchem-2386	352	13	w.	w.	PROPN
eurjchem-2386	352	14	;	;	PUNCT
eurjchem-2386	352	15	schlegel	schlegel	PROPN
eurjchem-2386	352	16	,	,	PUNCT
eurjchem-2386	352	17	h.	h.	PROPN
eurjchem-2386	352	18	b.	b.	PROPN
eurjchem-2386	352	19	;	;	PUNCT
eurjchem-2386	352	20	scuseria	scuseria	PROPN
eurjchem-2386	352	21	,	,	PUNCT
eurjchem-2386	352	22	g.	g.	PROPN
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eurjchem-2386	352	24	;	;	PUNCT
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eurjchem-2386	352	26	,	,	PUNCT
eurjchem-2386	352	27	m.	m.	NOUN
eurjchem-2386	352	28	a.	a.	PROPN
eurjchem-2386	352	29	;	;	PUNCT
eurjchem-2386	352	30	cheeseman	cheeseman	PROPN
eurjchem-2386	352	31	,	,	PUNCT
eurjchem-2386	352	32	j.	j.	PROPN
eurjchem-2386	352	33	r.	r.	PROPN
eurjchem-2386	352	34	;	;	PUNCT
eurjchem-2386	352	35	montgomery	montgomery	PROPN
eurjchem-2386	352	36	,	,	PUNCT
eurjchem-2386	352	37	j.	j.	PROPN
eurjchem-2386	352	38	a.	a.	PROPN
eurjchem-2386	352	39	;	;	PUNCT
eurjchem-2386	352	40	vreven	vreven	VERB
eurjchem-2386	352	41	,	,	PUNCT
eurjchem-2386	352	42	t.	t.	PROPN
eurjchem-2386	352	43	;	;	PUNCT
eurjchem-2386	352	44	kudin	kudin	PROPN
eurjchem-2386	352	45	,	,	PUNCT
eurjchem-2386	352	46	k.	k.	PROPN
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eurjchem-2386	352	48	;	;	PUNCT
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eurjchem-2386	352	50	,	,	PUNCT
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eurjchem-2386	352	53	;	;	PUNCT
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eurjchem-2386	352	63	;	;	PUNCT
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eurjchem-2386	352	66	j.	j.	PROPN
eurjchem-2386	352	67	;	;	PUNCT
eurjchem-2386	352	68	barone	barone	PROPN
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eurjchem-2386	352	70	v.	v.	PROPN
eurjchem-2386	352	71	;	;	PUNCT
eurjchem-2386	352	72	mennucci	mennucci	PROPN
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eurjchem-2386	352	74	b.	b.	PROPN
eurjchem-2386	352	75	;	;	PUNCT
eurjchem-2386	352	76	cossi	cossi	PROPN
eurjchem-2386	352	77	,	,	PUNCT
eurjchem-2386	352	78	m.	m.	NOUN
eurjchem-2386	352	79	;	;	PUNCT
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eurjchem-2386	352	82	g.	g.	PROPN
eurjchem-2386	352	83	;	;	PUNCT
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eurjchem-2386	352	85	,	,	PUNCT
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eurjchem-2386	352	87	;	;	PUNCT
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eurjchem-2386	352	95	h.	h.	PROPN
eurjchem-2386	352	96	;	;	PUNCT
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eurjchem-2386	352	100	;	;	PUNCT
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eurjchem-2386	352	104	;	;	PUNCT
eurjchem-2386	352	105	toyota	toyota	PROPN
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eurjchem-2386	352	107	k.	k.	PROPN
eurjchem-2386	352	108	;	;	PUNCT
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eurjchem-2386	352	112	;	;	PUNCT
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eurjchem-2386	352	116	;	;	PUNCT
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eurjchem-2386	352	120	;	;	PUNCT
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eurjchem-2386	352	131	o.	o.	PROPN
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eurjchem-2386	352	135	h.	h.	PROPN
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eurjchem-2386	352	140	;	;	PUNCT
eurjchem-2386	352	141	li	li	PROPN
eurjchem-2386	352	142	,	,	PUNCT
eurjchem-2386	352	143	x.	x.	PROPN
eurjchem-2386	352	144	;	;	PUNCT
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eurjchem-2386	352	147	j.	j.	PROPN
eurjchem-2386	352	148	e.	e.	PROPN
eurjchem-2386	352	149	;	;	PUNCT
eurjchem-2386	352	150	hratchian	hratchian	PROPN
eurjchem-2386	352	151	,	,	PUNCT
eurjchem-2386	352	152	h.	h.	PROPN
eurjchem-2386	352	153	p.	p.	PROPN
eurjchem-2386	352	154	;	;	PUNCT
eurjchem-2386	352	155	cross	cross	PROPN
eurjchem-2386	352	156	,	,	PUNCT
eurjchem-2386	352	157	j.	j.	PROPN
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eurjchem-2386	352	159	;	;	PUNCT
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eurjchem-2386	352	166	j.	j.	PROPN
eurjchem-2386	352	167	;	;	PUNCT
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eurjchem-2386	352	172	stratmann	stratmann	PROPN
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eurjchem-2386	352	174	r.	r.	PROPN
eurjchem-2386	352	175	e.	e.	PROPN
eurjchem-2386	352	176	;	;	PUNCT
eurjchem-2386	352	177	yazyev	yazyev	PROPN
eurjchem-2386	352	178	,	,	PUNCT
eurjchem-2386	352	179	o.	o.	PROPN
eurjchem-2386	352	180	;	;	PUNCT
eurjchem-2386	352	181	austin	austin	PROPN
eurjchem-2386	352	182	,	,	PUNCT
eurjchem-2386	352	183	a.	a.	PROPN
eurjchem-2386	352	184	j.	j.	PROPN
eurjchem-2386	352	185	;	;	PUNCT
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eurjchem-2386	352	187	,	,	PUNCT
eurjchem-2386	352	188	r.	r.	PROPN
eurjchem-2386	352	189	;	;	PUNCT
eurjchem-2386	352	190	pomelli	pomelli	PROPN
eurjchem-2386	352	191	,	,	PUNCT
eurjchem-2386	352	192	c.	c.	NOUN
eurjchem-2386	352	193	;	;	PUNCT
eurjchem-2386	352	194	ochterski	ochterski	PROPN
eurjchem-2386	352	195	,	,	PUNCT
eurjchem-2386	352	196	j.	j.	PROPN
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eurjchem-2386	352	198	;	;	PUNCT
eurjchem-2386	352	199	ayala	ayala	PROPN
eurjchem-2386	352	200	,	,	PUNCT
eurjchem-2386	352	201	p.	p.	PROPN
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eurjchem-2386	352	203	;	;	PUNCT
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eurjchem-2386	352	205	,	,	PUNCT
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eurjchem-2386	352	207	;	;	PUNCT
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eurjchem-2386	352	217	dannenberg	dannenberg	PROPN
eurjchem-2386	352	218	,	,	PUNCT
eurjchem-2386	352	219	j.	j.	PROPN
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eurjchem-2386	352	221	;	;	PUNCT
eurjchem-2386	352	222	zakrzewski	zakrzewski	PROPN
eurjchem-2386	352	223	,	,	PUNCT
eurjchem-2386	352	224	v.	v.	PROPN
eurjchem-2386	352	225	g.	g.	PROPN
eurjchem-2386	352	226	;	;	PUNCT
eurjchem-2386	352	227	dapprich	dapprich	PROPN
eurjchem-2386	352	228	,	,	PUNCT
eurjchem-2386	352	229	s.	s.	PROPN
eurjchem-2386	352	230	;	;	PUNCT
eurjchem-2386	352	231	daniels	daniels	PROPN
eurjchem-2386	352	232	,	,	PUNCT
eurjchem-2386	352	233	a.	a.	PROPN
eurjchem-2386	352	234	d.	d.	PROPN
eurjchem-2386	352	235	;	;	PUNCT
eurjchem-2386	352	236	strain	strain	NOUN
eurjchem-2386	352	237	,	,	PUNCT
eurjchem-2386	352	238	m.	m.	NOUN
eurjchem-2386	352	239	c.	c.	PROPN
eurjchem-2386	352	240	;	;	PUNCT
eurjchem-2386	352	241	farkas	farkas	PROPN
eurjchem-2386	352	242	,	,	PUNCT
eurjchem-2386	352	243	o.	o.	PROPN
eurjchem-2386	352	244	;	;	PUNCT
eurjchem-2386	352	245	malick	malick	PROPN
eurjchem-2386	352	246	,	,	PUNCT
eurjchem-2386	352	247	d.	d.	PROPN
eurjchem-2386	352	248	k.	k.	PROPN
eurjchem-2386	352	249	;	;	PUNCT
eurjchem-2386	352	250	rabuck	rabuck	VERB
eurjchem-2386	352	251	,	,	PUNCT
eurjchem-2386	352	252	a.	a.	PROPN
eurjchem-2386	352	253	d.	d.	PROPN
eurjchem-2386	352	254	;	;	PUNCT
eurjchem-2386	352	255	raghavachari	raghavachari	PROPN
eurjchem-2386	352	256	,	,	PUNCT
eurjchem-2386	352	257	k	k	PROPN
eurjchem-2386	352	258	;	;	PUNCT
eurjchem-2386	352	259	foresman	foresman	PROPN
eurjchem-2386	352	260	,	,	PUNCT
eurjchem-2386	352	261	j.	j.	PROPN
eurjchem-2386	352	262	b.	b.	PROPN
eurjchem-2386	352	263	;	;	PUNCT
eurjchem-2386	352	264	ortiz	ortiz	PROPN
eurjchem-2386	352	265	,	,	PUNCT
eurjchem-2386	352	266	j.	j.	PROPN
eurjchem-2386	352	267	v.	v.	PROPN
eurjchem-2386	352	268	;	;	PUNCT
eurjchem-2386	352	269	cui	cui	PROPN
eurjchem-2386	352	270	,	,	PUNCT
eurjchem-2386	352	271	q.	q.	PROPN
eurjchem-2386	352	272	;	;	PUNCT
eurjchem-2386	352	273	baboul	baboul	ADJ
eurjchem-2386	352	274	,	,	PUNCT
eurjchem-2386	352	275	a.	a.	NOUN
eurjchem-2386	352	276	g.	g.	PROPN
eurjchem-2386	352	277	;	;	PUNCT
eurjchem-2386	352	278	clifford	clifford	PROPN
eurjchem-2386	352	279	,	,	PUNCT
eurjchem-2386	352	280	s.	s.	PROPN
eurjchem-2386	352	281	;	;	PUNCT
eurjchem-2386	352	282	cioslowski	cioslowski	PROPN
eurjchem-2386	352	283	,	,	PUNCT
eurjchem-2386	352	284	j.	j.	PROPN
eurjchem-2386	352	285	;	;	PUNCT
eurjchem-2386	352	286	stefanov	stefanov	PROPN
eurjchem-2386	352	287	,	,	PUNCT
eurjchem-2386	352	288	b.	b.	PROPN
eurjchem-2386	352	289	b.	b.	PROPN
eurjchem-2386	352	290	;	;	PUNCT
eurjchem-2386	353	1	liu	liu	PROPN
eurjchem-2386	353	2	,	,	PUNCT
eurjchem-2386	353	3	g.	g.	PROPN
eurjchem-2386	353	4	;	;	PUNCT
eurjchem-2386	353	5	liashenko	liashenko	PROPN
eurjchem-2386	353	6	,	,	PUNCT
eurjchem-2386	353	7	a.	a.	NOUN
eurjchem-2386	353	8	;	;	PUNCT
eurjchem-2386	353	9	piskorz	piskorz	PROPN
eurjchem-2386	353	10	,	,	PUNCT
eurjchem-2386	353	11	p.	p.	NOUN
eurjchem-2386	353	12	;	;	PUNCT
eurjchem-2386	353	13	komaromi	komaromi	NOUN
eurjchem-2386	353	14	,	,	PUNCT
eurjchem-2386	353	15	i.	i.	NOUN
eurjchem-2386	353	16	;	;	PUNCT
eurjchem-2386	353	17	martin	martin	PROPN
eurjchem-2386	353	18	,	,	PUNCT
eurjchem-2386	353	19	r.	r.	PROPN
eurjchem-2386	353	20	l.	l.	PROPN
eurjchem-2386	353	21	;	;	PUNCT
eurjchem-2386	353	22	fox	fox	PROPN
eurjchem-2386	353	23	,	,	PUNCT
eurjchem-2386	353	24	d.	d.	PROPN
eurjchem-2386	353	25	j.	j.	PROPN
eurjchem-2386	353	26	;	;	PUNCT
eurjchem-2386	353	27	keith	keith	PROPN
eurjchem-2386	353	28	,	,	PUNCT
eurjchem-2386	353	29	t.	t.	PROPN
eurjchem-2386	353	30	;	;	PUNCT
eurjchem-2386	353	31	al	al	PROPN
eurjchem-2386	353	32	-	-	PUNCT
eurjchem-2386	353	33	laham	laham	PROPN
eurjchem-2386	353	34	,	,	PUNCT
eurjchem-2386	353	35	m.	m.	NOUN
eurjchem-2386	353	36	a.	a.	PROPN
eurjchem-2386	353	37	;	;	PUNCT
eurjchem-2386	353	38	peng	peng	PROPN
eurjchem-2386	353	39	,	,	PUNCT
eurjchem-2386	353	40	c.	c.	PROPN
eurjchem-2386	353	41	y.	y.	PROPN
eurjchem-2386	353	42	;	;	PUNCT
eurjchem-2386	353	43	nanayakkara	nanayakkara	PROPN
eurjchem-2386	353	44	,	,	PUNCT
eurjchem-2386	353	45	a.	a.	NOUN
eurjchem-2386	353	46	;	;	PUNCT
eurjchem-2386	353	47	challacombe	challacombe	ADJ
eurjchem-2386	353	48	,	,	PUNCT
eurjchem-2386	353	49	m.	m.	NOUN
eurjchem-2386	353	50	;	;	PUNCT
eurjchem-2386	353	51	gill	gill	PROPN
eurjchem-2386	353	52	,	,	PUNCT
eurjchem-2386	353	53	p.	p.	PROPN
eurjchem-2386	353	54	m.	m.	PROPN
eurjchem-2386	353	55	w.	w.	PROPN
eurjchem-2386	353	56	;	;	PUNCT
eurjchem-2386	353	57	johnson	johnson	PROPN
eurjchem-2386	353	58	,	,	PUNCT
eurjchem-2386	353	59	b.	b.	PROPN
eurjchem-2386	353	60	;	;	PUNCT
eurjchem-2386	353	61	chen	chen	PROPN
eurjchem-2386	353	62	,	,	PUNCT
eurjchem-2386	353	63	w.	w.	PROPN
eurjchem-2386	353	64	;	;	PUNCT
eurjchem-2386	353	65	wong	wong	PROPN
eurjchem-2386	353	66	,	,	PUNCT
eurjchem-2386	353	67	m.	m.	PROPN
eurjchem-2386	353	68	w.	w.	PROPN
eurjchem-2386	353	69	;	;	PUNCT
eurjchem-2386	353	70	gonzalez	gonzalez	PROPN
eurjchem-2386	353	71	,	,	PUNCT
eurjchem-2386	353	72	c.	c.	PROPN
eurjchem-2386	353	73	;	;	PUNCT
eurjchem-2386	353	74	pople	pople	PROPN
eurjchem-2386	353	75	,	,	PUNCT
eurjchem-2386	353	76	j.	j.	PROPN
eurjchem-2386	353	77	a.	a.	PROPN
eurjchem-2386	353	78	gaussian	gaussian	PROPN
eurjchem-2386	353	79	09	09	NUM
eurjchem-2386	353	80	,	,	PUNCT
eurjchem-2386	353	81	rev	rev	X
eurjchem-2386	353	82	.	.	PUNCT
eurjchem-2386	354	1	a.01	a.01	PROPN
eurjchem-2386	354	2	,	,	PUNCT
eurjchem-2386	354	3	gaussian	gaussian	PROPN
eurjchem-2386	354	4	inc	inc	PROPN
eurjchem-2386	354	5	.	.	PROPN
eurjchem-2386	354	6	,	,	PUNCT
eurjchem-2386	354	7	wallingford	wallingford	PROPN
eurjchem-2386	354	8	ct	ct	PROPN
eurjchem-2386	354	9	,	,	PUNCT
eurjchem-2386	354	10	2013	2013	NUM
eurjchem-2386	354	11	.	.	PUNCT
eurjchem-2386	355	1	[	[	X
eurjchem-2386	355	2	32	32	NUM
eurjchem-2386	355	3	]	]	PUNCT
eurjchem-2386	355	4	.	.	PUNCT
eurjchem-2386	356	1	dennington	dennington	PROPN
eurjchem-2386	356	2	,	,	PUNCT
eurjchem-2386	356	3	r.	r.	PROPN
eurjchem-2386	356	4	;	;	PUNCT
eurjchem-2386	356	5	keith	keith	PROPN
eurjchem-2386	356	6	,	,	PUNCT
eurjchem-2386	356	7	t.	t.	PROPN
eurjchem-2386	356	8	a.	a.	NOUN
eurjchem-2386	356	9	;	;	PUNCT
eurjchem-2386	356	10	millam	millam	PROPN
eurjchem-2386	356	11	,	,	PUNCT
eurjchem-2386	356	12	j.	j.	PROPN
eurjchem-2386	356	13	m.	m.	PROPN
eurjchem-2386	356	14	gaussview	gaussview	PROPN
eurjchem-2386	356	15	,	,	PUNCT
eurjchem-2386	356	16	version	version	NOUN
eurjchem-2386	356	17	6	6	NUM
eurjchem-2386	356	18	,	,	PUNCT
eurjchem-2386	356	19	semichem	semichem	PROPN
eurjchem-2386	356	20	inc	inc	PROPN
eurjchem-2386	356	21	.	.	PROPN
eurjchem-2386	356	22	;	;	PUNCT
eurjchem-2386	356	23	shawnee	shawnee	NOUN
eurjchem-2386	356	24	mission	mission	NOUN
eurjchem-2386	356	25	,	,	PUNCT
eurjchem-2386	356	26	ks	ks	NOUN
eurjchem-2386	356	27	,	,	PUNCT
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eurjchem-2386	356	29	.	.	PUNCT
eurjchem-2386	357	1	[	[	X
eurjchem-2386	357	2	33	33	NUM
eurjchem-2386	357	3	]	]	PUNCT
eurjchem-2386	357	4	.	.	PUNCT
eurjchem-2386	358	1	spackman	spackman	PROPN
eurjchem-2386	358	2	,	,	PUNCT
eurjchem-2386	358	3	p.	p.	PROPN
eurjchem-2386	358	4	r.	r.	PROPN
eurjchem-2386	358	5	;	;	PUNCT
eurjchem-2386	358	6	turner	turner	PROPN
eurjchem-2386	358	7	,	,	PUNCT
eurjchem-2386	358	8	m.	m.	PROPN
eurjchem-2386	358	9	j.	j.	PROPN
eurjchem-2386	358	10	;	;	PUNCT
eurjchem-2386	358	11	mckinnon	mckinnon	PROPN
eurjchem-2386	358	12	,	,	PUNCT
eurjchem-2386	358	13	j.	j.	PROPN
eurjchem-2386	358	14	j.	j.	PROPN
eurjchem-2386	358	15	;	;	PUNCT
eurjchem-2386	358	16	wolff	wolff	PROPN
eurjchem-2386	358	17	,	,	PUNCT
eurjchem-2386	358	18	s.	s.	PROPN
eurjchem-2386	358	19	k.	k.	PROPN
eurjchem-2386	358	20	;	;	PUNCT
eurjchem-2386	358	21	grimwood	grimwood	PROPN
eurjchem-2386	358	22	,	,	PUNCT
eurjchem-2386	358	23	d.	d.	PROPN
eurjchem-2386	358	24	j.	j.	PROPN
eurjchem-2386	358	25	;	;	PUNCT
eurjchem-2386	358	26	jayatilaka	jayatilaka	PROPN
eurjchem-2386	358	27	,	,	PUNCT
eurjchem-2386	358	28	d.	d.	PROPN
eurjchem-2386	358	29	;	;	PUNCT
eurjchem-2386	358	30	spackman	spackman	NOUN
eurjchem-2386	358	31	,	,	PUNCT
eurjchem-2386	358	32	m.	m.	NOUN
eurjchem-2386	358	33	a.	a.	NOUN
eurjchem-2386	358	34	crystalexplorer	crystalexplorer	PROPN
eurjchem-2386	358	35	:	:	PUNCT
eurjchem-2386	358	36	a	a	DET
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eurjchem-2386	358	38	for	for	ADP
eurjchem-2386	358	39	hirshfeld	hirshfeld	PROPN
eurjchem-2386	358	40	surface	surface	NOUN
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eurjchem-2386	358	42	,	,	PUNCT
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eurjchem-2386	358	49	crystals	crystal	NOUN
eurjchem-2386	358	50	.	.	PUNCT
eurjchem-2386	359	1	j.	j.	PROPN
eurjchem-2386	359	2	appl	appl	PROPN
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eurjchem-2386	359	5	.	.	PUNCT
eurjchem-2386	360	1	2021	2021	NUM
eurjchem-2386	360	2	,	,	PUNCT
eurjchem-2386	360	3	54	54	NUM
eurjchem-2386	360	4	,	,	PUNCT
eurjchem-2386	360	5	1006–1011	1006–1011	NUM
eurjchem-2386	360	6	.	.	PUNCT
eurjchem-2386	361	1	[	[	X
eurjchem-2386	361	2	34	34	NUM
eurjchem-2386	361	3	]	]	SYM
eurjchem-2386	361	4	.	.	PUNCT
eurjchem-2386	362	1	morris	morris	PROPN
eurjchem-2386	362	2	,	,	PUNCT
eurjchem-2386	362	3	g.	g.	PROPN
eurjchem-2386	362	4	m.	m.	PROPN
eurjchem-2386	362	5	;	;	PUNCT
eurjchem-2386	362	6	huey	huey	PROPN
eurjchem-2386	362	7	,	,	PUNCT
eurjchem-2386	362	8	r.	r.	PROPN
eurjchem-2386	362	9	;	;	PUNCT
eurjchem-2386	362	10	lindstrom	lindstrom	PROPN
eurjchem-2386	362	11	,	,	PUNCT
eurjchem-2386	362	12	w.	w.	PROPN
eurjchem-2386	362	13	;	;	PUNCT
eurjchem-2386	362	14	sanner	sanner	NOUN
eurjchem-2386	362	15	,	,	PUNCT
eurjchem-2386	362	16	m.	m.	NOUN
eurjchem-2386	362	17	f.	f.	PROPN
eurjchem-2386	362	18	;	;	PUNCT
eurjchem-2386	362	19	belew	belew	PROPN
eurjchem-2386	362	20	,	,	PUNCT
eurjchem-2386	362	21	r.	r.	PROPN
eurjchem-2386	362	22	k.	k.	PROPN
eurjchem-2386	362	23	;	;	PUNCT
eurjchem-2386	362	24	goodsell	goodsell	PROPN
eurjchem-2386	362	25	,	,	PUNCT
eurjchem-2386	362	26	d.	d.	PROPN
eurjchem-2386	362	27	s.	s.	PROPN
eurjchem-2386	362	28	;	;	PUNCT
eurjchem-2386	362	29	olson	olson	NOUN
eurjchem-2386	362	30	,	,	PUNCT
eurjchem-2386	362	31	a.	a.	PROPN
eurjchem-2386	362	32	j.	j.	PROPN
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eurjchem-2386	362	35	autodocktools4	autodocktools4	PROPN
eurjchem-2386	362	36	:	:	PUNCT
eurjchem-2386	362	37	automated	automate	VERB
eurjchem-2386	362	38	docking	docking	NOUN
eurjchem-2386	362	39	with	with	ADP
eurjchem-2386	362	40	selective	selective	ADJ
eurjchem-2386	362	41	receptor	receptor	NOUN
eurjchem-2386	362	42	flexibility	flexibility	NOUN
eurjchem-2386	362	43	.	.	PUNCT
eurjchem-2386	363	1	j.	j.	PROPN
eurjchem-2386	363	2	comput	comput	PROPN
eurjchem-2386	363	3	.	.	PUNCT
eurjchem-2386	364	1	chem	chem	NOUN
eurjchem-2386	364	2	.	.	PUNCT
eurjchem-2386	365	1	2009	2009	NUM
eurjchem-2386	365	2	,	,	PUNCT
eurjchem-2386	365	3	30	30	NUM
eurjchem-2386	365	4	,	,	PUNCT
eurjchem-2386	365	5	2785–2791	2785–2791	NUM
eurjchem-2386	365	6	.	.	PUNCT
eurjchem-2386	366	1	[	[	X
eurjchem-2386	366	2	35	35	NUM
eurjchem-2386	366	3	]	]	SYM
eurjchem-2386	366	4	.	.	PUNCT
eurjchem-2386	366	5	pai	pai	PROPN
eurjchem-2386	366	6	,	,	PUNCT
eurjchem-2386	366	7	e.	e.	PROPN
eurjchem-2386	366	8	f.	f.	PROPN
eurjchem-2386	366	9	;	;	PUNCT
eurjchem-2386	366	10	krengel	krengel	PROPN
eurjchem-2386	366	11	,	,	PUNCT
eurjchem-2386	366	12	u.	u.	PROPN
eurjchem-2386	366	13	;	;	PUNCT
eurjchem-2386	366	14	petsko	petsko	ADV
eurjchem-2386	366	15	,	,	PUNCT
eurjchem-2386	366	16	g.	g.	PROPN
eurjchem-2386	366	17	a.	a.	PROPN
eurjchem-2386	366	18	;	;	PUNCT
eurjchem-2386	366	19	goody	goody	NOUN
eurjchem-2386	366	20	,	,	PUNCT
eurjchem-2386	366	21	r.	r.	PROPN
eurjchem-2386	366	22	s.	s.	PROPN
eurjchem-2386	366	23	;	;	PUNCT
eurjchem-2386	366	24	kabsch	kabsch	PROPN
eurjchem-2386	366	25	,	,	PUNCT
eurjchem-2386	366	26	w.	w.	PROPN
eurjchem-2386	366	27	;	;	PUNCT
eurjchem-2386	366	28	wittinghofer	wittinghofer	VERB
eurjchem-2386	366	29	,	,	PUNCT
eurjchem-2386	366	30	a.	a.	NOUN
eurjchem-2386	366	31	refined	refined	PROPN
eurjchem-2386	366	32	crystal	crystal	NOUN
eurjchem-2386	366	33	structure	structure	NOUN
eurjchem-2386	366	34	of	of	ADP
eurjchem-2386	366	35	the	the	DET
eurjchem-2386	366	36	triphosphate	triphosphate	NOUN
eurjchem-2386	366	37	conformation	conformation	NOUN
eurjchem-2386	366	38	of	of	ADP
eurjchem-2386	366	39	h	h	NOUN
eurjchem-2386	366	40	-	-	PUNCT
eurjchem-2386	366	41	ras	ras	X
eurjchem-2386	366	42	p21	p21	NOUN
eurjchem-2386	366	43	at	at	ADP
eurjchem-2386	366	44	1.35	1.35	NUM
eurjchem-2386	366	45	a	a	DET
eurjchem-2386	366	46	resolution	resolution	NOUN
eurjchem-2386	366	47	:	:	PUNCT
eurjchem-2386	366	48	implications	implication	NOUN
eurjchem-2386	366	49	for	for	ADP
eurjchem-2386	366	50	the	the	DET
eurjchem-2386	366	51	mechanism	mechanism	NOUN
eurjchem-2386	366	52	of	of	ADP
eurjchem-2386	366	53	gtp	gtp	NOUN
eurjchem-2386	366	54	hydrolysis	hydrolysis	NOUN
eurjchem-2386	366	55	.	.	PUNCT
eurjchem-2386	367	1	embo	embo	PROPN
eurjchem-2386	367	2	j.	j.	PROPN
eurjchem-2386	367	3	1990	1990	NUM
eurjchem-2386	367	4	,	,	PUNCT
eurjchem-2386	367	5	9	9	NUM
eurjchem-2386	367	6	,	,	PUNCT
eurjchem-2386	367	7	2351–2359	2351–2359	NUM
eurjchem-2386	367	8	.	.	PUNCT
eurjchem-2386	368	1	[	[	X
eurjchem-2386	368	2	36	36	NUM
eurjchem-2386	368	3	]	]	PUNCT
eurjchem-2386	368	4	.	.	PUNCT
eurjchem-2386	369	1	dassault	dassault	NOUN
eurjchem-2386	369	2	systѐmes	systѐmes	PROPN
eurjchem-2386	369	3	biovia	biovia	PROPN
eurjchem-2386	369	4	,	,	PUNCT
eurjchem-2386	369	5	biovia	biovia	NOUN
eurjchem-2386	369	6	workbook	workbook	NOUN
eurjchem-2386	369	7	,	,	PUNCT
eurjchem-2386	369	8	release	release	NOUN
eurjchem-2386	369	9	2021	2021	NUM
eurjchem-2386	369	10	;	;	PUNCT
eurjchem-2386	369	11	biovia	biovia	NOUN
eurjchem-2386	369	12	ds	ds	ADJ
eurjchem-2386	369	13	visualizer	visualizer	NOUN
eurjchem-2386	369	14	,	,	PUNCT
eurjchem-2386	369	15	release	release	NOUN
eurjchem-2386	369	16	2021	2021	NUM
eurjchem-2386	369	17	,	,	PUNCT
eurjchem-2386	369	18	san	san	PROPN
eurjchem-2386	369	19	diego	diego	PROPN
eurjchem-2386	369	20	:	:	PUNCT
eurjchem-2386	369	21	dassault	dassault	NOUN
eurjchem-2386	369	22	systѐmes	systѐme	NOUN
eurjchem-2386	369	23	,	,	PUNCT
eurjchem-2386	369	24	2021	2021	NUM
eurjchem-2386	369	25	.	.	PUNCT
eurjchem-2386	370	1	https://discover.3ds.com/discovery-studio-visualizer-download	https://discover.3ds.com/discovery-studio-visualizer-download	PROPN
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eurjchem-2386	370	3	accessed	access	VERB
eurjchem-2386	370	4	2022	2022	NUM
eurjchem-2386	370	5	-05	-05	PUNCT
eurjchem-2386	370	6	-14	-14	NUM
eurjchem-2386	370	7	)	)	PUNCT
eurjchem-2386	370	8	.	.	PUNCT
eurjchem-2386	371	1	[	[	X
eurjchem-2386	371	2	37	37	NUM
eurjchem-2386	371	3	]	]	PUNCT
eurjchem-2386	371	4	.	.	PUNCT
eurjchem-2386	372	1	rajnikant	rajnikant	PROPN
eurjchem-2386	372	2	;	;	PUNCT
eurjchem-2386	372	3	gupta	gupta	PROPN
eurjchem-2386	372	4	,	,	PUNCT
eurjchem-2386	372	5	v.	v.	PROPN
eurjchem-2386	372	6	k.	k.	PROPN
eurjchem-2386	372	7	;	;	PUNCT
eurjchem-2386	372	8	kumar	kumar	PROPN
eurjchem-2386	372	9	,	,	PUNCT
eurjchem-2386	372	10	a.	a.	NOUN
eurjchem-2386	372	11	;	;	PUNCT
eurjchem-2386	372	12	bamezai	bamezai	PROPN
eurjchem-2386	372	13	,	,	PUNCT
eurjchem-2386	372	14	r.	r.	PROPN
eurjchem-2386	372	15	k.	k.	PROPN
eurjchem-2386	372	16	;	;	PUNCT
eurjchem-2386	372	17	sharma	sharma	PROPN
eurjchem-2386	372	18	,	,	PUNCT
eurjchem-2386	372	19	n.	n.	NOUN
eurjchem-2386	372	20	k.	k.	PROPN
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eurjchem-2386	372	23	4,4	4,4	NUM
eurjchem-2386	372	24	bis-(n	bis-(n	NOUN
eurjchem-2386	372	25	-	-	PUNCT
eurjchem-2386	372	26	propylamino	propylamino	NOUN
eurjchem-2386	372	27	)	)	PUNCT
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eurjchem-2386	373	1	[	[	X
eurjchem-2386	373	2	c18n2h24	c18n2h24	X
eurjchem-2386	373	3	]	]	X
eurjchem-2386	373	4	.	.	PUNCT
eurjchem-2386	374	1	mol	mol	PROPN
eurjchem-2386	374	2	.	.	PUNCT
eurjchem-2386	375	1	cryst	cryst	PROPN
eurjchem-2386	375	2	.	.	PUNCT
eurjchem-2386	376	1	liq	liq	NOUN
eurjchem-2386	376	2	.	.	PUNCT
eurjchem-2386	377	1	cryst	cryst	PROPN
eurjchem-2386	377	2	.	.	PUNCT
eurjchem-2386	378	1	1999	1999	NUM
eurjchem-2386	378	2	,	,	PUNCT
eurjchem-2386	378	3	333	333	NUM
eurjchem-2386	378	4	,	,	PUNCT
eurjchem-2386	378	5	237–242	237–242	NUM
eurjchem-2386	378	6	.	.	PUNCT
eurjchem-2386	379	1	[	[	X
eurjchem-2386	379	2	38	38	NUM
eurjchem-2386	379	3	]	]	PUNCT
eurjchem-2386	379	4	.	.	PUNCT
eurjchem-2386	380	1	rajnikant	rajnikant	PROPN
eurjchem-2386	380	2	;	;	PUNCT
eurjchem-2386	380	3	dinesh	dinesh	PROPN
eurjchem-2386	380	4	;	;	PUNCT
eurjchem-2386	380	5	singh	singh	PROPN
eurjchem-2386	380	6	,	,	PUNCT
eurjchem-2386	380	7	d.	d.	PROPN
eurjchem-2386	380	8	x	x	PROPN
eurjchem-2386	380	9	-	-	NOUN
eurjchem-2386	380	10	ray	ray	NOUN
eurjchem-2386	380	11	structure	structure	NOUN
eurjchem-2386	380	12	determination	determination	NOUN
eurjchem-2386	380	13	and	and	CCONJ
eurjchem-2386	380	14	analysis	analysis	NOUN
eurjchem-2386	380	15	of	of	ADP
eurjchem-2386	380	16	hydrogen	hydrogen	NOUN
eurjchem-2386	380	17	interactions	interaction	NOUN
eurjchem-2386	380	18	in	in	ADP
eurjchem-2386	380	19	3	3	NUM
eurjchem-2386	380	20	,	,	PUNCT
eurjchem-2386	380	21	3′-dimethoxybiphenyl	3′-dimethoxybiphenyl	NUM
eurjchem-2386	380	22	.	.	PUNCT
eurjchem-2386	381	1	bull	bull	NOUN
eurjchem-2386	381	2	.	.	PUNCT
eurjchem-2386	382	1	mater	mater	NOUN
eurjchem-2386	382	2	.	.	PUNCT
eurjchem-2386	383	1	sci	sci	PROPN
eurjchem-2386	383	2	.	.	PUNCT
eurjchem-2386	384	1	(	(	PUNCT
eurjchem-2386	384	2	india	india	PROPN
eurjchem-2386	384	3	)	)	PUNCT
eurjchem-2386	384	4	2004	2004	NUM
eurjchem-2386	384	5	,	,	PUNCT
eurjchem-2386	384	6	27	27	NUM
eurjchem-2386	384	7	,	,	PUNCT
eurjchem-2386	384	8	31–34	31–34	NUM
eurjchem-2386	384	9	.	.	PUNCT
eurjchem-2386	385	1	[	[	X
eurjchem-2386	385	2	39	39	NUM
eurjchem-2386	385	3	]	]	PUNCT
eurjchem-2386	385	4	.	.	PUNCT
eurjchem-2386	386	1	dhankhar	dhankhar	PROPN
eurjchem-2386	386	2	,	,	PUNCT
eurjchem-2386	386	3	j.	j.	PROPN
eurjchem-2386	386	4	;	;	PUNCT
eurjchem-2386	386	5	gonzález	gonzález	PROPN
eurjchem-2386	386	6	-	-	PUNCT
eurjchem-2386	386	7	fernández	fernández	PROPN
eurjchem-2386	386	8	,	,	PUNCT
eurjchem-2386	386	9	e.	e.	PROPN
eurjchem-2386	386	10	;	;	PUNCT
eurjchem-2386	386	11	dong	dong	PROPN
eurjchem-2386	386	12	,	,	PUNCT
eurjchem-2386	386	13	c.-c	c.-c	PROPN
eurjchem-2386	386	14	.	.	PUNCT
eurjchem-2386	386	15	;	;	PUNCT
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eurjchem-2386	386	17	,	,	PUNCT
eurjchem-2386	386	18	t.	t.	PROPN
eurjchem-2386	386	19	k.	k.	PROPN
eurjchem-2386	386	20	;	;	PUNCT
eurjchem-2386	386	21	linden	linden	PROPN
eurjchem-2386	386	22	,	,	PUNCT
eurjchem-2386	386	23	a.	a.	NOUN
eurjchem-2386	386	24	;	;	PUNCT
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eurjchem-2386	386	26	,	,	PUNCT
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eurjchem-2386	386	31	on	on	ADP
eurjchem-2386	386	32	palladium	palladium	NOUN
eurjchem-2386	386	33	for	for	ADP
eurjchem-2386	386	34	mild	mild	ADJ
eurjchem-2386	386	35	c	c	NOUN
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eurjchem-2386	386	37	h	h	NOUN
eurjchem-2386	386	38	arylation	arylation	NOUN
eurjchem-2386	386	39	of	of	ADP
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eurjchem-2386	386	41	.	.	PUNCT
eurjchem-2386	387	1	j.	j.	PROPN
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eurjchem-2386	387	3	.	.	PUNCT
eurjchem-2386	388	1	chem	chem	NOUN
eurjchem-2386	388	2	.	.	PUNCT
eurjchem-2386	389	1	soc	soc	PROPN
eurjchem-2386	389	2	.	.	PUNCT
eurjchem-2386	390	1	2020	2020	NUM
eurjchem-2386	390	2	,	,	PUNCT
eurjchem-2386	390	3	142	142	NUM
eurjchem-2386	390	4	,	,	PUNCT
eurjchem-2386	390	5	19040–19046	19040–19046	NUM
eurjchem-2386	390	6	.	.	PUNCT
eurjchem-2386	391	1	[	[	X
eurjchem-2386	391	2	40	40	NUM
eurjchem-2386	391	3	]	]	PUNCT
eurjchem-2386	391	4	.	.	PUNCT
eurjchem-2386	392	1	sharif	sharif	PROPN
eurjchem-2386	392	2	,	,	PUNCT
eurjchem-2386	392	3	m.	m.	NOUN
eurjchem-2386	392	4	;	;	PUNCT
eurjchem-2386	392	5	zeeshan	zeeshan	PROPN
eurjchem-2386	392	6	,	,	PUNCT
eurjchem-2386	392	7	m.	m.	NOUN
eurjchem-2386	392	8	;	;	PUNCT
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eurjchem-2386	392	10	,	,	PUNCT
eurjchem-2386	392	11	s.	s.	PROPN
eurjchem-2386	392	12	;	;	PUNCT
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eurjchem-2386	392	14	,	,	PUNCT
eurjchem-2386	392	15	a.	a.	NOUN
eurjchem-2386	392	16	;	;	PUNCT
eurjchem-2386	392	17	langer	langer	NOUN
eurjchem-2386	392	18	,	,	PUNCT
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eurjchem-2386	392	21	-	-	PUNCT
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eurjchem-2386	392	27	by	by	ADP
eurjchem-2386	392	28	site	site	NOUN
eurjchem-2386	392	29	-	-	PUNCT
eurjchem-2386	392	30	selective	selective	ADJ
eurjchem-2386	392	31	suzuki	suzuki	PROPN
eurjchem-2386	392	32	–	–	PUNCT
eurjchem-2386	392	33	miyaura	miyaura	NOUN
eurjchem-2386	392	34	reactions	reaction	NOUN
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eurjchem-2386	392	36	1,4	1,4	NUM
eurjchem-2386	392	37	-	-	PUNCT
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eurjchem-2386	392	39	-	-	PUNCT
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eurjchem-2386	392	41	.	.	PUNCT
eurjchem-2386	393	1	tetrahedron	tetrahedron	PROPN
eurjchem-2386	393	2	lett	lett	PROPN
eurjchem-2386	393	3	.	.	PUNCT
eurjchem-2386	394	1	2010	2010	NUM
eurjchem-2386	394	2	,	,	PUNCT
eurjchem-2386	394	3	51	51	NUM
eurjchem-2386	394	4	,	,	PUNCT
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eurjchem-2386	394	6	.	.	PUNCT
eurjchem-2386	395	1	[	[	X
eurjchem-2386	395	2	41	41	NUM
eurjchem-2386	395	3	]	]	PUNCT
eurjchem-2386	395	4	.	.	PUNCT
eurjchem-2386	396	1	zazouli	zazouli	PROPN
eurjchem-2386	396	2	,	,	PUNCT
eurjchem-2386	396	3	s.	s.	PROPN
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eurjchem-2386	396	6	,	,	PUNCT
eurjchem-2386	396	7	l.	l.	PROPN
eurjchem-2386	396	8	;	;	PUNCT
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eurjchem-2386	396	18	benzoic	benzoic	ADJ
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eurjchem-2386	396	20	derivatives	derivative	NOUN
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eurjchem-2386	396	22	crystal	crystal	NOUN
eurjchem-2386	396	23	structure	structure	NOUN
eurjchem-2386	396	24	,	,	PUNCT
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eurjchem-2386	396	29	dft	dft	PROPN
eurjchem-2386	396	30	computational	computational	ADJ
eurjchem-2386	396	31	studies	study	NOUN
eurjchem-2386	396	32	.	.	PUNCT
eurjchem-2386	397	1	j.	j.	PROPN
eurjchem-2386	397	2	mol	mol	PROPN
eurjchem-2386	397	3	.	.	PROPN
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eurjchem-2386	397	5	.	.	PUNCT
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eurjchem-2386	398	2	,	,	PUNCT
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eurjchem-2386	398	4	,	,	PUNCT
eurjchem-2386	398	5	130465	130465	NUM
eurjchem-2386	398	6	.	.	PUNCT
eurjchem-2386	399	1	[	[	X
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eurjchem-2386	399	4	.	.	PUNCT
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eurjchem-2386	400	2	,	,	PUNCT
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eurjchem-2386	400	4	.	.	PUNCT
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eurjchem-2386	401	2	homo	homo	ADJ
eurjchem-2386	401	3	-	-	PUNCT
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eurjchem-2386	401	5	energy	energy	NOUN
eurjchem-2386	401	6	separation	separation	NOUN
eurjchem-2386	401	7	as	as	ADP
eurjchem-2386	401	8	an	an	DET
eurjchem-2386	401	9	index	index	NOUN
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eurjchem-2386	401	13	for	for	ADP
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eurjchem-2386	401	15	.	.	PUNCT
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eurjchem-2386	402	2	.	.	PUNCT
eurjchem-2386	402	3	chem	chem	PROPN
eurjchem-2386	402	4	.	.	PUNCT
eurjchem-2386	403	1	acc	acc	PROPN
eurjchem-2386	403	2	.	.	PROPN
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eurjchem-2386	403	4	,	,	PUNCT
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eurjchem-2386	404	1	[	[	X
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eurjchem-2386	404	4	.	.	PUNCT
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eurjchem-2386	405	5	;	;	PUNCT
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eurjchem-2386	405	13	-	-	PUNCT
eurjchem-2386	405	14	ostoot	ostoot	PROPN
eurjchem-2386	405	15	,	,	PUNCT
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eurjchem-2386	405	47	-	-	PUNCT
eurjchem-2386	405	48	methylphenoxy)methyl][1,2,4]triazolo[4,3	methylphenoxy)methyl][1,2,4]triazolo[4,3	NOUN
eurjchem-2386	405	49	-	-	PUNCT
eurjchem-2386	405	50	b]pyridazine	b]pyridazine	NOUN
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eurjchem-2386	406	9	,	,	PUNCT
eurjchem-2386	406	10	130282	130282	NUM
eurjchem-2386	406	11	.	.	PUNCT
eurjchem-2386	407	1	[	[	X
eurjchem-2386	407	2	44	44	NUM
eurjchem-2386	407	3	]	]	PUNCT
eurjchem-2386	407	4	.	.	PUNCT
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eurjchem-2386	408	4	;	;	PUNCT
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eurjchem-2386	408	13	-	-	PUNCT
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eurjchem-2386	409	2	.	.	PUNCT
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eurjchem-2386	410	2	.	.	PUNCT
eurjchem-2386	411	1	lett	lett	PROPN
eurjchem-2386	411	2	.	.	PROPN
eurjchem-2386	412	1	1970	1970	NUM
eurjchem-2386	412	2	,	,	PUNCT
eurjchem-2386	412	3	7	7	NUM
eurjchem-2386	412	4	,	,	PUNCT
eurjchem-2386	412	5	282–284	282–284	NUM
eurjchem-2386	412	6	.	.	PUNCT
eurjchem-2386	413	1	[	[	X
eurjchem-2386	413	2	45	45	NUM
eurjchem-2386	413	3	]	]	PUNCT
eurjchem-2386	413	4	.	.	PUNCT
eurjchem-2386	414	1	priya	priya	PROPN
eurjchem-2386	414	2	,	,	PUNCT
eurjchem-2386	414	3	m.	m.	PROPN
eurjchem-2386	414	4	k.	k.	PROPN
eurjchem-2386	414	5	;	;	PUNCT
eurjchem-2386	414	6	revathi	revathi	PROPN
eurjchem-2386	414	7	,	,	PUNCT
eurjchem-2386	414	8	b.	b.	PROPN
eurjchem-2386	414	9	k.	k.	PROPN
eurjchem-2386	414	10	;	;	PUNCT
eurjchem-2386	414	11	renuka	renuka	PROPN
eurjchem-2386	414	12	,	,	PUNCT
eurjchem-2386	414	13	v.	v.	PROPN
eurjchem-2386	414	14	;	;	PUNCT
eurjchem-2386	414	15	sathya	sathya	PROPN
eurjchem-2386	414	16	,	,	PUNCT
eurjchem-2386	414	17	s.	s.	PROPN
eurjchem-2386	414	18	;	;	PUNCT
eurjchem-2386	414	19	asirvatham	asirvatham	PROPN
eurjchem-2386	414	20	,	,	PUNCT
eurjchem-2386	414	21	p.	p.	NOUN
eurjchem-2386	414	22	s.	s.	PROPN
eurjchem-2386	415	1	molecular	molecular	ADJ
eurjchem-2386	415	2	structure	structure	NOUN
eurjchem-2386	415	3	,	,	PUNCT
eurjchem-2386	415	4	spectroscopic	spectroscopic	NOUN
eurjchem-2386	415	5	(	(	PUNCT
eurjchem-2386	415	6	ft	ft	NOUN
eurjchem-2386	415	7	-	-	PUNCT
eurjchem-2386	415	8	ir	ir	NOUN
eurjchem-2386	415	9	,	,	PUNCT
eurjchem-2386	415	10	ft	ft	NOUN
eurjchem-2386	415	11	-	-	PUNCT
eurjchem-2386	415	12	raman	raman	NOUN
eurjchem-2386	415	13	,	,	PUNCT
eurjchem-2386	415	14	13c	13c	NOUN
eurjchem-2386	415	15	and	and	CCONJ
eurjchem-2386	415	16	1h	1h	NUM
eurjchem-2386	415	17	nmr	nmr	NOUN
eurjchem-2386	415	18	)	)	PUNCT
eurjchem-2386	415	19	analysis	analysis	NOUN
eurjchem-2386	415	20	,	,	PUNCT
eurjchem-2386	415	21	homo	homo	NOUN
eurjchem-2386	415	22	-	-	PUNCT
eurjchem-2386	415	23	lumo	lumo	NOUN
eurjchem-2386	415	24	energies	energy	NOUN
eurjchem-2386	415	25	,	,	PUNCT
eurjchem-2386	415	26	mulliken	mulliken	PROPN
eurjchem-2386	415	27	,	,	PUNCT
eurjchem-2386	415	28	mep	mep	PROPN
eurjchem-2386	415	29	and	and	CCONJ
eurjchem-2386	415	30	thermal	thermal	ADJ
eurjchem-2386	415	31	properties	property	NOUN
eurjchem-2386	415	32	of	of	ADP
eurjchem-2386	415	33	new	new	ADJ
eurjchem-2386	415	34	chalcone	chalcone	NOUN
eurjchem-2386	415	35	derivative	derivative	NOUN
eurjchem-2386	415	36	by	by	ADP
eurjchem-2386	415	37	dft	dft	PROPN
eurjchem-2386	415	38	calculation	calculation	NOUN
eurjchem-2386	415	39	.	.	PUNCT
eurjchem-2386	416	1	mater	mater	NOUN
eurjchem-2386	416	2	.	.	PUNCT
eurjchem-2386	417	1	today	today	NOUN
eurjchem-2386	417	2	2019	2019	NUM
eurjchem-2386	417	3	,	,	PUNCT
eurjchem-2386	417	4	8	8	NUM
eurjchem-2386	417	5	,	,	PUNCT
eurjchem-2386	417	6	37–46	37–46	NUM
eurjchem-2386	417	7	.	.	PUNCT
eurjchem-2386	418	1	[	[	X
eurjchem-2386	418	2	46	46	NUM
eurjchem-2386	418	3	]	]	PUNCT
eurjchem-2386	418	4	.	.	PUNCT
eurjchem-2386	419	1	somagond	somagond	INTJ
eurjchem-2386	419	2	,	,	PUNCT
eurjchem-2386	419	3	s.	s.	PROPN
eurjchem-2386	419	4	m.	m.	PROPN
eurjchem-2386	419	5	;	;	PUNCT
eurjchem-2386	419	6	wari	wari	PROPN
eurjchem-2386	419	7	,	,	PUNCT
eurjchem-2386	419	8	m.	m.	NOUN
eurjchem-2386	419	9	n.	n.	NOUN
eurjchem-2386	419	10	;	;	PUNCT
eurjchem-2386	419	11	shaikh	shaikh	PROPN
eurjchem-2386	419	12	,	,	PUNCT
eurjchem-2386	419	13	s.	s.	PROPN
eurjchem-2386	419	14	k.	k.	PROPN
eurjchem-2386	419	15	j.	j.	PROPN
eurjchem-2386	419	16	;	;	PUNCT
eurjchem-2386	419	17	inamdar	inamdar	PROPN
eurjchem-2386	419	18	,	,	PUNCT
eurjchem-2386	419	19	s.	s.	PROPN
eurjchem-2386	419	20	r.	r.	PROPN
eurjchem-2386	419	21	;	;	PUNCT
eurjchem-2386	419	22	shankar	shankar	PROPN
eurjchem-2386	419	23	,	,	PUNCT
eurjchem-2386	419	24	m.	m.	PROPN
eurjchem-2386	419	25	k.	k.	PROPN
eurjchem-2386	419	26	;	;	PUNCT
eurjchem-2386	419	27	prasad	prasad	PROPN
eurjchem-2386	419	28	,	,	PUNCT
eurjchem-2386	419	29	d.	d.	PROPN
eurjchem-2386	419	30	j.	j.	PROPN
eurjchem-2386	419	31	;	;	PUNCT
eurjchem-2386	419	32	kamble	kamble	PROPN
eurjchem-2386	419	33	,	,	PUNCT
eurjchem-2386	419	34	r.	r.	PROPN
eurjchem-2386	419	35	r.	r.	PROPN
eurjchem-2386	419	36	detailed	detail	VERB
eurjchem-2386	419	37	analytical	analytical	ADJ
eurjchem-2386	419	38	studies	study	NOUN
eurjchem-2386	419	39	of	of	ADP
eurjchem-2386	419	40	1,2,4triazole	1,2,4triazole	NUM
eurjchem-2386	419	41	derivatized	derivatize	VERB
eurjchem-2386	419	42	quinoline	quinoline	NOUN
eurjchem-2386	419	43	.	.	PUNCT
eurjchem-2386	420	1	eur	eur	PROPN
eurjchem-2386	420	2	.	.	PUNCT
eurjchem-2386	421	1	j.	j.	PROPN
eurjchem-2386	421	2	chem	chem	PROPN
eurjchem-2386	421	3	.	.	PUNCT
eurjchem-2386	422	1	2019	2019	NUM
eurjchem-2386	422	2	,	,	PUNCT
eurjchem-2386	422	3	10	10	NUM
eurjchem-2386	422	4	,	,	PUNCT
eurjchem-2386	422	5	281–294	281–294	NUM
eurjchem-2386	422	6	.	.	PUNCT
eurjchem-2386	423	1	[	[	X
eurjchem-2386	423	2	47	47	NUM
eurjchem-2386	423	3	]	]	PUNCT
eurjchem-2386	423	4	.	.	PUNCT
eurjchem-2386	424	1	moro	moro	PROPN
eurjchem-2386	424	2	,	,	PUNCT
eurjchem-2386	424	3	s.	s.	PROPN
eurjchem-2386	424	4	;	;	PUNCT
eurjchem-2386	424	5	bacilieri	bacilieri	ADJ
eurjchem-2386	424	6	,	,	PUNCT
eurjchem-2386	424	7	m.	m.	NOUN
eurjchem-2386	424	8	;	;	PUNCT
eurjchem-2386	424	9	ferrari	ferrari	PROPN
eurjchem-2386	424	10	,	,	PUNCT
eurjchem-2386	424	11	c.	c.	PROPN
eurjchem-2386	424	12	;	;	PUNCT
eurjchem-2386	424	13	spalluto	spalluto	NOUN
eurjchem-2386	424	14	,	,	PUNCT
eurjchem-2386	424	15	g.	g.	PROPN
eurjchem-2386	424	16	autocorrelation	autocorrelation	NOUN
eurjchem-2386	424	17	of	of	ADP
eurjchem-2386	424	18	molecular	molecular	ADJ
eurjchem-2386	424	19	electrostatic	electrostatic	ADJ
eurjchem-2386	424	20	potential	potential	ADJ
eurjchem-2386	424	21	surface	surface	NOUN
eurjchem-2386	424	22	properties	property	NOUN
eurjchem-2386	424	23	combined	combine	VERB
eurjchem-2386	424	24	with	with	ADP
eurjchem-2386	424	25	partial	partial	ADJ
eurjchem-2386	424	26	least	least	ADJ
eurjchem-2386	424	27	squares	square	NOUN
eurjchem-2386	424	28	analysis	analysis	NOUN
eurjchem-2386	424	29	as	as	ADP
eurjchem-2386	424	30	alternative	alternative	ADJ
eurjchem-2386	424	31	attractive	attractive	ADJ
eurjchem-2386	424	32	tool	tool	NOUN
eurjchem-2386	424	33	to	to	PART
eurjchem-2386	424	34	generate	generate	VERB
eurjchem-2386	424	35	ligand	ligand	NOUN
eurjchem-2386	424	36	-	-	PUNCT
eurjchem-2386	424	37	based	base	VERB
eurjchem-2386	424	38	3d	3d	NOUN
eurjchem-2386	424	39	-	-	PUNCT
eurjchem-2386	424	40	qsars	qsar	NOUN
eurjchem-2386	424	41	.	.	PUNCT
eurjchem-2386	425	1	curr	curr	PROPN
eurjchem-2386	425	2	.	.	PUNCT
eurjchem-2386	425	3	drug	drug	NOUN
eurjchem-2386	425	4	discov	discov	PROPN
eurjchem-2386	425	5	.	.	PUNCT
eurjchem-2386	426	1	technol	technol	NOUN
eurjchem-2386	426	2	.	.	PROPN
eurjchem-2386	426	3	2005	2005	NUM
eurjchem-2386	426	4	,	,	PUNCT
eurjchem-2386	426	5	2	2	NUM
eurjchem-2386	426	6	,	,	PUNCT
eurjchem-2386	426	7	13–21	13–21	NUM
eurjchem-2386	426	8	.	.	PUNCT
eurjchem-2386	427	1	[	[	X
eurjchem-2386	427	2	48	48	NUM
eurjchem-2386	427	3	]	]	PUNCT
eurjchem-2386	427	4	.	.	PUNCT
eurjchem-2386	428	1	mathammal	mathammal	ADJ
eurjchem-2386	428	2	,	,	PUNCT
eurjchem-2386	428	3	r.	r.	PROPN
eurjchem-2386	428	4	;	;	PUNCT
eurjchem-2386	428	5	sangeetha	sangeetha	PROPN
eurjchem-2386	428	6	,	,	PUNCT
eurjchem-2386	428	7	k.	k.	PROPN
eurjchem-2386	428	8	;	;	PUNCT
eurjchem-2386	428	9	sangeetha	sangeetha	PROPN
eurjchem-2386	428	10	,	,	PUNCT
eurjchem-2386	428	11	m.	m.	NOUN
eurjchem-2386	428	12	;	;	PUNCT
eurjchem-2386	428	13	mekala	mekala	PROPN
eurjchem-2386	428	14	,	,	PUNCT
eurjchem-2386	428	15	r.	r.	PROPN
eurjchem-2386	428	16	;	;	PUNCT
eurjchem-2386	428	17	gadheeja	gadheeja	PROPN
eurjchem-2386	428	18	,	,	PUNCT
eurjchem-2386	429	1	s.	s.	PROPN
eurjchem-2386	429	2	molecular	molecular	ADJ
eurjchem-2386	429	3	structure	structure	NOUN
eurjchem-2386	429	4	,	,	PUNCT
eurjchem-2386	429	5	vibrational	vibrational	NOUN
eurjchem-2386	429	6	,	,	PUNCT
eurjchem-2386	429	7	uv	uv	NOUN
eurjchem-2386	429	8	,	,	PUNCT
eurjchem-2386	429	9	nmr	nmr	NOUN
eurjchem-2386	429	10	,	,	PUNCT
eurjchem-2386	429	11	homo	homo	NOUN
eurjchem-2386	429	12	-	-	PUNCT
eurjchem-2386	429	13	lumo	lumo	NOUN
eurjchem-2386	429	14	,	,	PUNCT
eurjchem-2386	429	15	mep	mep	PROPN
eurjchem-2386	429	16	,	,	PUNCT
eurjchem-2386	429	17	nlo	nlo	PROPN
eurjchem-2386	429	18	,	,	PUNCT
eurjchem-2386	429	19	nbo	nbo	VERB
eurjchem-2386	429	20	analysis	analysis	NOUN
eurjchem-2386	429	21	of	of	ADP
eurjchem-2386	429	22	3,5	3,5	NUM
eurjchem-2386	429	23	di	di	NOUN
eurjchem-2386	429	24	tert	tert	NOUN
eurjchem-2386	429	25	butyl	butyl	NOUN
eurjchem-2386	429	26	4	4	NUM
eurjchem-2386	429	27	hydroxy	hydroxy	NOUN
eurjchem-2386	429	28	benzoic	benzoic	ADJ
eurjchem-2386	429	29	acid	acid	NOUN
eurjchem-2386	429	30	.	.	PUNCT
eurjchem-2386	430	1	j.	j.	PROPN
eurjchem-2386	430	2	mol	mol	PROPN
eurjchem-2386	430	3	.	.	PROPN
eurjchem-2386	430	4	struct	struct	NOUN
eurjchem-2386	430	5	.	.	PUNCT
eurjchem-2386	431	1	2016	2016	NUM
eurjchem-2386	431	2	,	,	PUNCT
eurjchem-2386	431	3	1120	1120	NUM
eurjchem-2386	431	4	,	,	PUNCT
eurjchem-2386	431	5	1–14	1–14	PROPN
eurjchem-2386	431	6	.	.	PUNCT
eurjchem-2386	432	1	[	[	X
eurjchem-2386	432	2	49	49	NUM
eurjchem-2386	432	3	]	]	PUNCT
eurjchem-2386	432	4	.	.	PUNCT
eurjchem-2386	432	5	spackman	spackman	PROPN
eurjchem-2386	432	6	,	,	PUNCT
eurjchem-2386	432	7	m.	m.	NOUN
eurjchem-2386	432	8	a.	a.	PROPN
eurjchem-2386	432	9	;	;	PUNCT
eurjchem-2386	432	10	mckinnon	mckinnon	PROPN
eurjchem-2386	432	11	,	,	PUNCT
eurjchem-2386	432	12	j.	j.	PROPN
eurjchem-2386	432	13	j.	j.	PROPN
eurjchem-2386	432	14	fingerprinting	fingerprint	VERB
eurjchem-2386	432	15	intermolecular	intermolecular	ADJ
eurjchem-2386	432	16	interactions	interaction	NOUN
eurjchem-2386	432	17	in	in	ADP
eurjchem-2386	432	18	molecular	molecular	ADJ
eurjchem-2386	432	19	crystals	crystal	NOUN
eurjchem-2386	432	20	.	.	PUNCT
eurjchem-2386	433	1	crystengcomm	crystengcomm	NOUN
eurjchem-2386	433	2	2002	2002	NUM
eurjchem-2386	433	3	,	,	PUNCT
eurjchem-2386	433	4	4	4	NUM
eurjchem-2386	433	5	,	,	PUNCT
eurjchem-2386	433	6	378–392	378–392	NUM
eurjchem-2386	433	7	.	.	PUNCT
eurjchem-2386	434	1	[	[	X
eurjchem-2386	434	2	50	50	NUM
eurjchem-2386	434	3	]	]	PUNCT
eurjchem-2386	434	4	.	.	PUNCT
eurjchem-2386	435	1	singh	singh	PROPN
eurjchem-2386	435	2	,	,	PUNCT
eurjchem-2386	435	3	m.	m.	NOUN
eurjchem-2386	435	4	;	;	PUNCT
eurjchem-2386	435	5	anthal	anthal	NOUN
eurjchem-2386	435	6	,	,	PUNCT
eurjchem-2386	435	7	s.	s.	PROPN
eurjchem-2386	435	8	;	;	PUNCT
eurjchem-2386	435	9	srijana	srijana	PROPN
eurjchem-2386	435	10	,	,	PUNCT
eurjchem-2386	435	11	p.	p.	PROPN
eurjchem-2386	435	12	j.	j.	PROPN
eurjchem-2386	435	13	;	;	PUNCT
eurjchem-2386	435	14	narayana	narayana	PROPN
eurjchem-2386	435	15	,	,	PUNCT
eurjchem-2386	435	16	b.	b.	PROPN
eurjchem-2386	435	17	;	;	PUNCT
eurjchem-2386	435	18	sarojini	sarojini	PROPN
eurjchem-2386	435	19	,	,	PUNCT
eurjchem-2386	435	20	b.	b.	PROPN
eurjchem-2386	435	21	k.	k.	PROPN
eurjchem-2386	435	22	;	;	PUNCT
eurjchem-2386	435	23	likhitha	likhitha	PROPN
eurjchem-2386	435	24	,	,	PUNCT
eurjchem-2386	435	25	u.	u.	PROPN
eurjchem-2386	435	26	;	;	PUNCT
eurjchem-2386	435	27	kamal	kamal	PROPN
eurjchem-2386	435	28	;	;	PUNCT
eurjchem-2386	435	29	kant	kant	PROPN
eurjchem-2386	435	30	,	,	PUNCT
eurjchem-2386	435	31	r.	r.	PROPN
eurjchem-2386	435	32	novel	novel	PROPN
eurjchem-2386	435	33	supramolecular	supramolecular	ADJ
eurjchem-2386	435	34	co	co	NOUN
eurjchem-2386	435	35	-	-	NOUN
eurjchem-2386	435	36	crystal	crystal	NOUN
eurjchem-2386	435	37	of	of	ADP
eurjchem-2386	435	38	3aminobenzoic	3aminobenzoic	NUM
eurjchem-2386	435	39	acid	acid	NOUN
eurjchem-2386	435	40	with	with	ADP
eurjchem-2386	435	41	4	4	NUM
eurjchem-2386	435	42	-	-	PUNCT
eurjchem-2386	435	43	acetyl	acetyl	NOUN
eurjchem-2386	435	44	-	-	PUNCT
eurjchem-2386	435	45	pyridine	pyridine	NOUN
eurjchem-2386	435	46	:	:	PUNCT
eurjchem-2386	435	47	synthesis	synthesis	NOUN
eurjchem-2386	435	48	,	,	PUNCT
eurjchem-2386	435	49	x	x	NOUN
eurjchem-2386	435	50	-	-	NOUN
eurjchem-2386	435	51	ray	ray	NOUN
eurjchem-2386	435	52	structure	structure	NOUN
eurjchem-2386	435	53	,	,	PUNCT
eurjchem-2386	435	54	dft	dft	PROPN
eurjchem-2386	435	55	and	and	CCONJ
eurjchem-2386	435	56	hirshfeld	hirshfeld	PROPN
eurjchem-2386	435	57	surface	surface	NOUN
eurjchem-2386	435	58	analysis	analysis	NOUN
eurjchem-2386	435	59	.	.	PUNCT
eurjchem-2386	436	1	j.	j.	PROPN
eurjchem-2386	436	2	mol	mol	PROPN
eurjchem-2386	436	3	.	.	PROPN
eurjchem-2386	436	4	struct	struct	NOUN
eurjchem-2386	436	5	.	.	PUNCT
eurjchem-2386	437	1	2022	2022	NUM
eurjchem-2386	437	2	,	,	PUNCT
eurjchem-2386	437	3	1262	1262	NUM
eurjchem-2386	437	4	,	,	PUNCT
eurjchem-2386	437	5	133061	133061	NUM
eurjchem-2386	437	6	.	.	PUNCT
eurjchem-2386	438	1	copyright	copyright	NOUN
eurjchem-2386	438	2	©	©	PROPN
eurjchem-2386	438	3	2023	2023	NUM
eurjchem-2386	438	4	by	by	ADP
eurjchem-2386	438	5	authors	author	NOUN
eurjchem-2386	438	6	.	.	PUNCT
eurjchem-2386	439	1	this	this	DET
eurjchem-2386	439	2	work	work	NOUN
eurjchem-2386	439	3	is	be	AUX
eurjchem-2386	439	4	published	publish	VERB
eurjchem-2386	439	5	and	and	CCONJ
eurjchem-2386	439	6	licensed	license	VERB
eurjchem-2386	439	7	by	by	ADP
eurjchem-2386	439	8	atlanta	atlanta	PROPN
eurjchem-2386	439	9	publishing	publishing	PROPN
eurjchem-2386	439	10	house	house	PROPN
eurjchem-2386	439	11	llc	llc	PROPN
eurjchem-2386	439	12	,	,	PUNCT
eurjchem-2386	439	13	atlanta	atlanta	PROPN
eurjchem-2386	439	14	,	,	PUNCT
eurjchem-2386	439	15	ga	ga	PROPN
eurjchem-2386	439	16	,	,	PUNCT
eurjchem-2386	439	17	usa	usa	PROPN
eurjchem-2386	439	18	.	.	PUNCT
eurjchem-2386	440	1	the	the	DET
eurjchem-2386	440	2	full	full	ADJ
eurjchem-2386	440	3	terms	term	NOUN
eurjchem-2386	440	4	of	of	ADP
eurjchem-2386	440	5	this	this	DET
eurjchem-2386	440	6	license	license	NOUN
eurjchem-2386	440	7	are	be	AUX
eurjchem-2386	440	8	available	available	ADJ
eurjchem-2386	440	9	at	at	ADP
eurjchem-2386	440	10	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2386	440	11	and	and	CCONJ
eurjchem-2386	440	12	incorporate	incorporate	VERB
eurjchem-2386	440	13	the	the	DET
eurjchem-2386	440	14	creative	creative	ADJ
eurjchem-2386	440	15	commons	common	NOUN
eurjchem-2386	440	16	attribution	attribution	NOUN
eurjchem-2386	440	17	-	-	PUNCT
eurjchem-2386	440	18	non	non	ADJ
eurjchem-2386	440	19	commercial	commercial	NOUN
eurjchem-2386	440	20	(	(	PUNCT
eurjchem-2386	440	21	cc	cc	NOUN
eurjchem-2386	440	22	by	by	ADP
eurjchem-2386	440	23	nc	nc	PROPN
eurjchem-2386	440	24	)	)	PUNCT
eurjchem-2386	440	25	(	(	PUNCT
eurjchem-2386	440	26	international	international	ADJ
eurjchem-2386	440	27	,	,	PUNCT
eurjchem-2386	440	28	v4.0	v4.0	NOUN
eurjchem-2386	440	29	)	)	PUNCT
eurjchem-2386	440	30	license	license	NOUN
eurjchem-2386	440	31	(	(	PUNCT
eurjchem-2386	440	32	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	NOUN
eurjchem-2386	440	33	)	)	PUNCT
eurjchem-2386	440	34	.	.	PUNCT
eurjchem-2386	441	1	by	by	ADP
eurjchem-2386	441	2	accessing	access	VERB
eurjchem-2386	441	3	the	the	DET
eurjchem-2386	441	4	work	work	NOUN
eurjchem-2386	441	5	,	,	PUNCT
eurjchem-2386	441	6	you	you	PRON
eurjchem-2386	441	7	hereby	hereby	ADV
eurjchem-2386	441	8	accept	accept	VERB
eurjchem-2386	441	9	the	the	DET
eurjchem-2386	441	10	terms	term	NOUN
eurjchem-2386	441	11	.	.	PUNCT
eurjchem-2386	442	1	this	this	PRON
eurjchem-2386	442	2	is	be	AUX
eurjchem-2386	442	3	an	an	DET
eurjchem-2386	442	4	open	open	ADJ
eurjchem-2386	442	5	access	access	NOUN
eurjchem-2386	442	6	article	article	NOUN
eurjchem-2386	442	7	distributed	distribute	VERB
eurjchem-2386	442	8	under	under	ADP
eurjchem-2386	442	9	the	the	DET
eurjchem-2386	442	10	terms	term	NOUN
eurjchem-2386	442	11	and	and	CCONJ
eurjchem-2386	442	12	conditions	condition	NOUN
eurjchem-2386	442	13	of	of	ADP
eurjchem-2386	442	14	the	the	DET
eurjchem-2386	442	15	cc	cc	PROPN
eurjchem-2386	442	16	by	by	ADP
eurjchem-2386	442	17	nc	nc	PROPN
eurjchem-2386	442	18	license	license	PROPN
eurjchem-2386	442	19	,	,	PUNCT
eurjchem-2386	442	20	which	which	PRON
eurjchem-2386	442	21	permits	permit	VERB
eurjchem-2386	442	22	unrestricted	unrestricted	ADJ
eurjchem-2386	442	23	non	non	ADJ
eurjchem-2386	442	24	-	-	ADJ
eurjchem-2386	442	25	commercial	commercial	ADJ
eurjchem-2386	442	26	use	use	NOUN
eurjchem-2386	442	27	,	,	PUNCT
eurjchem-2386	442	28	distribution	distribution	NOUN
eurjchem-2386	442	29	,	,	PUNCT
eurjchem-2386	442	30	and	and	CCONJ
eurjchem-2386	442	31	reproduction	reproduction	NOUN
eurjchem-2386	442	32	in	in	ADP
eurjchem-2386	442	33	any	any	DET
eurjchem-2386	442	34	medium	medium	NOUN
eurjchem-2386	442	35	,	,	PUNCT
eurjchem-2386	442	36	provided	provide	VERB
eurjchem-2386	442	37	the	the	DET
eurjchem-2386	442	38	original	original	ADJ
eurjchem-2386	442	39	work	work	NOUN
eurjchem-2386	442	40	is	be	AUX
eurjchem-2386	442	41	properly	properly	ADV
eurjchem-2386	442	42	cited	cite	VERB
eurjchem-2386	442	43	without	without	ADP
eurjchem-2386	442	44	any	any	DET
eurjchem-2386	442	45	further	further	ADJ
eurjchem-2386	442	46	permission	permission	NOUN
eurjchem-2386	442	47	from	from	ADP
eurjchem-2386	442	48	atlanta	atlanta	PROPN
eurjchem-2386	442	49	publishing	publishing	PROPN
eurjchem-2386	442	50	house	house	PROPN
eurjchem-2386	442	51	llc	llc	PROPN
eurjchem-2386	442	52	(	(	PUNCT
eurjchem-2386	442	53	european	european	PROPN
eurjchem-2386	442	54	journal	journal	PROPN
eurjchem-2386	442	55	of	of	ADP
eurjchem-2386	442	56	chemistry	chemistry	NOUN
eurjchem-2386	442	57	)	)	PUNCT
eurjchem-2386	442	58	.	.	PUNCT
eurjchem-2386	443	1	no	no	DET
eurjchem-2386	443	2	use	use	NOUN
eurjchem-2386	443	3	,	,	PUNCT
eurjchem-2386	443	4	distribution	distribution	NOUN
eurjchem-2386	443	5	,	,	PUNCT
eurjchem-2386	443	6	or	or	CCONJ
eurjchem-2386	443	7	reproduction	reproduction	NOUN
eurjchem-2386	443	8	is	be	AUX
eurjchem-2386	443	9	permitted	permit	VERB
eurjchem-2386	443	10	which	which	PRON
eurjchem-2386	443	11	does	do	AUX
eurjchem-2386	443	12	not	not	PART
eurjchem-2386	443	13	comply	comply	VERB
eurjchem-2386	443	14	with	with	ADP
eurjchem-2386	443	15	these	these	DET
eurjchem-2386	443	16	terms	term	NOUN
eurjchem-2386	443	17	.	.	PUNCT
eurjchem-2386	444	1	permissions	permission	NOUN
eurjchem-2386	444	2	for	for	ADP
eurjchem-2386	444	3	commercial	commercial	ADJ
eurjchem-2386	444	4	use	use	NOUN
eurjchem-2386	444	5	of	of	ADP
eurjchem-2386	444	6	this	this	DET
eurjchem-2386	444	7	work	work	NOUN
eurjchem-2386	444	8	beyond	beyond	ADP
eurjchem-2386	444	9	the	the	DET
eurjchem-2386	444	10	scope	scope	NOUN
eurjchem-2386	444	11	of	of	ADP
eurjchem-2386	444	12	the	the	DET
eurjchem-2386	444	13	license	license	NOUN
eurjchem-2386	444	14	(	(	PUNCT
eurjchem-2386	444	15	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2386	444	16	)	)	PUNCT
eurjchem-2386	444	17	are	be	AUX
eurjchem-2386	444	18	administered	administer	VERB
eurjchem-2386	444	19	by	by	ADP
eurjchem-2386	444	20	atlanta	atlanta	PROPN
eurjchem-2386	444	21	publishing	publishing	PROPN
eurjchem-2386	444	22	house	house	PROPN
eurjchem-2386	444	23	llc	llc	PROPN
eurjchem-2386	444	24	(	(	PUNCT
eurjchem-2386	444	25	european	european	PROPN
eurjchem-2386	444	26	journal	journal	PROPN
eurjchem-2386	444	27	of	of	ADP
eurjchem-2386	444	28	chemistry	chemistry	NOUN
eurjchem-2386	444	29	)	)	PUNCT
eurjchem-2386	444	30	.	.	PUNCT
eurjchem-2386	445	1	https://discover.3ds.com/discovery-studio-visualizer-download	https://discover.3ds.com/discovery-studio-visualizer-download	PROPN
eurjchem-2386	446	1	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	PROPN
eurjchem-2386	446	2	http://creativecommons.org/licenses/by-nc/4.0	http://creativecommons.org/licenses/by-nc/4.0	PROPN
eurjchem-2386	446	3	http://www.eurjchem.com/index.php/eurjchem/pages/view/terms	http://www.eurjchem.com/index.php/eurjchem/pages/view/term	NOUN
eurjchem-2386	446	4	1	1	NUM
eurjchem-2386	446	5	.	.	PUNCT
eurjchem-2386	446	6	introduction	introduction	NOUN
eurjchem-2386	446	7	2	2	NUM
eurjchem-2386	446	8	.	.	PUNCT
eurjchem-2386	446	9	experimental	experimental	ADJ
eurjchem-2386	446	10	2.1	2.1	NUM
eurjchem-2386	446	11	.	.	PUNCT
eurjchem-2386	447	1	instrumentation	instrumentation	NOUN
eurjchem-2386	447	2	2.2	2.2	NUM
eurjchem-2386	447	3	.	.	PUNCT
eurjchem-2386	448	1	synthesis	synthesis	VERB
eurjchem-2386	448	2	2.3	2.3	NUM
eurjchem-2386	448	3	.	.	PUNCT
eurjchem-2386	449	1	crystal	crystal	NOUN
eurjchem-2386	449	2	structure	structure	NOUN
eurjchem-2386	449	3	determination	determination	NOUN
eurjchem-2386	449	4	and	and	CCONJ
eurjchem-2386	449	5	refinement	refinement	NOUN
eurjchem-2386	449	6	2.4	2.4	NUM
eurjchem-2386	449	7	.	.	PUNCT
eurjchem-2386	450	1	computational	computational	ADJ
eurjchem-2386	450	2	details	detail	NOUN
eurjchem-2386	450	3	3	3	NUM
eurjchem-2386	450	4	.	.	NOUN
eurjchem-2386	450	5	results	result	NOUN
eurjchem-2386	450	6	and	and	CCONJ
eurjchem-2386	450	7	discussion	discussion	NOUN
eurjchem-2386	450	8	3.1	3.1	NUM
eurjchem-2386	450	9	.	.	PUNCT
eurjchem-2386	451	1	molecular	molecular	ADJ
eurjchem-2386	451	2	geometry	geometry	NOUN
eurjchem-2386	451	3	3.2	3.2	NUM
eurjchem-2386	451	4	.	.	PUNCT
eurjchem-2386	452	1	frontier	frontier	NOUN
eurjchem-2386	452	2	molecular	molecular	ADJ
eurjchem-2386	452	3	orbital	orbital	ADJ
eurjchem-2386	452	4	analysis	analysis	NOUN
eurjchem-2386	452	5	(	(	PUNCT
eurjchem-2386	452	6	fmo	fmo	NOUN
eurjchem-2386	452	7	)	)	PUNCT
eurjchem-2386	452	8	3.3	3.3	NUM
eurjchem-2386	452	9	.	.	PUNCT
eurjchem-2386	453	1	molecular	molecular	ADJ
eurjchem-2386	453	2	electrostatic	electrostatic	ADJ
eurjchem-2386	453	3	potential	potential	ADJ
eurjchem-2386	453	4	3.4	3.4	NUM
eurjchem-2386	453	5	.	.	PUNCT
eurjchem-2386	454	1	mulliken	mulliken	NOUN
eurjchem-2386	454	2	charges	charge	NOUN
eurjchem-2386	454	3	3.5	3.5	NUM
eurjchem-2386	454	4	.	.	PUNCT
eurjchem-2386	455	1	hirshfeld	hirshfeld	PROPN
eurjchem-2386	455	2	surface	surface	NOUN
eurjchem-2386	455	3	analysis	analysis	NOUN
eurjchem-2386	455	4	3.6	3.6	NUM
eurjchem-2386	455	5	.	.	PUNCT
eurjchem-2386	456	1	molecular	molecular	ADJ
eurjchem-2386	456	2	docking	docking	NOUN
eurjchem-2386	456	3	4	4	NUM
eurjchem-2386	456	4	.	.	PUNCT
eurjchem-2386	457	1	conclusions	conclusion	NOUN
eurjchem-2386	457	2	acknowledgements	acknowledgement	NOUN
eurjchem-2386	457	3	supporting	support	VERB
eurjchem-2386	457	4	information	information	NOUN
eurjchem-2386	457	5	disclosure	disclosure	NOUN
eurjchem-2386	457	6	statement	statement	NOUN
eurjchem-2386	457	7	credit	credit	NOUN
eurjchem-2386	457	8	authorship	authorship	NOUN
eurjchem-2386	457	9	contribution	contribution	NOUN
eurjchem-2386	457	10	statement	statement	NOUN
eurjchem-2386	457	11	orcid	orcid	NOUN
eurjchem-2386	457	12	and	and	CCONJ
eurjchem-2386	457	13	email	email	NOUN
eurjchem-2386	457	14	references	reference	NOUN
eurjchem-2386	457	15	printfield10	printfield10	PROPN
eurjchem-2386	457	16	:	:	PUNCT
eurjchem-2386	457	17	printfield11	printfield11	NOUN
eurjchem-2386	457	18	:	:	PUNCT
eurjchem-2386	457	19	printfield12	printfield12	PROPN
eurjchem-2386	457	20	:	:	PUNCT
eurjchem-2386	457	21	printfield13	printfield13	VERB
eurjchem-2386	457	22	:	:	PUNCT
eurjchem-2386	457	23	printfield14	printfield14	NOUN
eurjchem-2386	457	24	:	:	PUNCT
eurjchem-2386	457	25	printfield15	printfield15	NOUN
eurjchem-2386	457	26	:	:	PUNCT
eurjchem-2386	457	27	printfield16	printfield16	ADJ
eurjchem-2386	457	28	:	:	PUNCT
eurjchem-2386	457	29	printfield17	printfield17	NOUN
eurjchem-2386	457	30	:	:	PUNCT
eurjchem-2386	457	31	printfield18	printfield18	NOUN
eurjchem-2386	457	32	:	:	PUNCT
eurjchem-2386	457	33	printfield20	printfield20	PROPN
eurjchem-2386	457	34	:	:	PUNCT
eurjchem-2386	457	35	printfield21	printfield21	ADJ
eurjchem-2386	457	36	:	:	PUNCT
eurjchem-2386	457	37	printfield22	printfield22	NOUN
eurjchem-2386	457	38	:	:	PUNCT
eurjchem-2386	457	39	printfield23	printfield23	NOUN
eurjchem-2386	457	40	:	:	PUNCT
eurjchem-2386	457	41	printfield24	printfield24	NOUN
eurjchem-2386	457	42	:	:	PUNCT
eurjchem-2386	457	43	printfield25	printfield25	NOUN
eurjchem-2386	457	44	:	:	PUNCT
eurjchem-2386	457	45	printfield26	printfield26	ADJ
eurjchem-2386	457	46	:	:	PUNCT
eurjchem-2386	457	47	printfield27	printfield27	NOUN
eurjchem-2386	457	48	:	:	PUNCT
eurjchem-2386	457	49	printfield28	printfield28	NOUN
eurjchem-2386	457	50	:	:	PUNCT